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 1xh8_1_A DATA FIRST_RESID 12 DATA SEQUENCE QESVKEFLAK AKEDFLKKWE NPAQNTAHLD QFERIKTLGT GSFGRVMLVK DATA SEQUENCE HMETGNHYAM KILDKQKVVK LKQIEHTLNE KRILQAVNFP FLVKLEFSFK DATA SEQUENCE DNSNLYMVME YVPGGEMFSH LRRIGRFSEP HARFYAAQIV LTFEYLHSLD DATA SEQUENCE LIYRDLKPEN LLIDQQGYIQ VTDFGFAKRV KGRTWXLCGT PEYLAPEIIL DATA SEQUENCE SKGYNKAVDW WALGVLIYEM AAGYPPFFAD QPIQIYEKIV SGKVRFPSHF DATA SEQUENCE SSDLKDLLRN LLQVDLTKRF GNLKNGVNDI KNHKWFATTD WIAIYQRKVE DATA SEQUENCE APFIPKFKGP GDTSNFDDYE EEEIRVXINE KCGKEFSEF 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 12 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 12 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 13 E N -0.105 120.093 120.200 -0.003 0.000 2.274 13 E HA 0.025 4.386 4.350 0.018 0.000 0.194 13 E C 1.425 178.035 176.600 0.017 0.000 0.996 13 E CA 1.105 57.508 56.400 0.006 0.000 0.840 13 E CB 0.004 29.709 29.700 0.007 0.000 0.772 13 E HN 0.239 nan 8.360 nan 0.000 0.491 14 S N 0.161 115.868 115.700 0.012 0.000 2.406 14 S HA -0.077 4.404 4.470 0.018 0.000 0.228 14 S C 2.037 176.658 174.600 0.036 0.000 1.020 14 S CA 0.718 58.931 58.200 0.022 0.000 0.965 14 S CB 0.028 63.230 63.200 0.003 0.000 0.798 14 S HN 0.053 nan 8.310 nan 0.000 0.488 15 V N 1.503 121.419 119.914 0.005 0.000 2.307 15 V HA -0.101 4.030 4.120 0.018 0.000 0.245 15 V C 2.524 178.670 176.094 0.087 0.000 1.045 15 V CA 1.785 64.092 62.300 0.012 0.000 1.024 15 V CB -0.613 31.187 31.823 -0.037 0.000 0.651 15 V HN 0.315 nan 8.190 nan 0.000 0.449 16 K N 0.271 120.701 120.400 0.051 0.000 2.057 16 K HA -0.181 4.150 4.320 0.018 0.000 0.207 16 K C 2.151 178.790 176.600 0.064 0.000 1.049 16 K CA 1.603 57.918 56.287 0.047 0.000 0.931 16 K CB -0.408 32.105 32.500 0.021 0.000 0.714 16 K HN 0.587 nan 8.250 nan 0.000 0.440 17 E N -0.689 119.554 120.200 0.072 0.000 2.051 17 E HA -0.201 4.159 4.350 0.018 0.000 0.192 17 E C 1.887 178.543 176.600 0.092 0.000 0.991 17 E CA 1.086 57.527 56.400 0.068 0.000 0.799 17 E CB -0.189 29.550 29.700 0.065 0.000 0.748 17 E HN 0.287 nan 8.360 nan 0.000 0.449 18 F N 1.104 121.049 119.950 -0.008 0.000 2.102 18 F HA -0.174 4.363 4.527 0.017 0.000 0.298 18 F C 1.927 177.745 175.800 0.029 0.000 1.105 18 F CA 1.373 59.373 58.000 -0.000 0.000 1.239 18 F CB -0.085 38.890 39.000 -0.042 0.000 0.991 18 F HN 0.004 nan 8.300 nan 0.000 0.474 19 L N -0.253 121.092 121.223 0.204 0.000 2.141 19 L HA -0.137 4.214 4.340 0.018 0.000 0.209 19 L C 2.767 179.617 176.870 -0.034 0.000 1.094 19 L CA 0.931 55.823 54.840 0.087 0.000 0.763 19 L CB -1.044 41.081 42.059 0.111 0.000 0.908 19 L HN 0.266 nan 8.230 nan 0.000 0.437 20 A N 0.171 122.980 122.820 -0.017 0.000 1.898 20 A HA -0.238 4.093 4.320 0.018 0.000 0.216 20 A C 2.297 179.851 177.584 -0.050 0.000 1.181 20 A CA 1.870 53.890 52.037 -0.029 0.000 0.620 20 A CB -0.340 18.654 19.000 -0.009 0.000 0.819 20 A HN 0.201 nan 8.150 nan 0.000 0.442 21 K N 0.419 120.770 120.400 -0.082 0.000 2.097 21 K HA 0.076 4.406 4.320 0.018 0.000 0.205 21 K C 1.938 178.469 176.600 -0.114 0.000 1.050 21 K CA 1.605 57.834 56.287 -0.097 0.000 0.938 21 K CB -0.688 31.740 32.500 -0.121 0.000 0.718 21 K HN 0.300 nan 8.250 nan 0.000 0.442 22 A N 0.803 123.505 122.820 -0.196 0.000 1.933 22 A HA -0.188 4.143 4.320 0.018 0.000 0.218 22 A C 2.151 179.727 177.584 -0.014 0.000 1.175 22 A CA 1.984 53.958 52.037 -0.105 0.000 0.628 22 A CB -0.517 18.429 19.000 -0.090 0.000 0.814 22 A HN 0.427 nan 8.150 nan 0.000 0.444 23 K N -0.293 120.076 120.400 -0.053 0.000 2.062 23 K HA -0.117 4.214 4.320 0.018 0.000 0.205 23 K C 1.922 178.564 176.600 0.070 0.000 1.051 23 K CA 1.286 57.566 56.287 -0.011 0.000 0.941 23 K CB -0.159 32.309 32.500 -0.054 0.000 0.719 23 K HN 0.573 nan 8.250 nan 0.000 0.440 24 E N 0.664 120.881 120.200 0.028 0.000 2.058 24 E HA -0.212 4.148 4.350 0.018 0.000 0.194 24 E C 1.636 178.266 176.600 0.050 0.000 0.997 24 E CA 1.544 57.964 56.400 0.033 0.000 0.801 24 E CB -0.077 29.628 29.700 0.008 0.000 0.746 24 E HN 0.382 nan 8.360 nan 0.000 0.450 25 D N 0.088 120.521 120.400 0.055 0.000 2.097 25 D HA -0.143 4.508 4.640 0.018 0.000 0.195 25 D C 1.670 178.033 176.300 0.105 0.000 0.989 25 D CA 0.691 54.730 54.000 0.065 0.000 0.827 25 D CB -0.408 40.430 40.800 0.062 0.000 0.966 25 D HN 0.103 nan 8.370 nan 0.000 0.456 26 F N 1.238 121.193 119.950 0.009 0.000 2.102 26 F HA -0.111 4.427 4.527 0.019 0.000 0.298 26 F C 2.100 177.942 175.800 0.069 0.000 1.105 26 F CA 1.186 59.198 58.000 0.021 0.000 1.239 26 F CB -0.337 38.620 39.000 -0.072 0.000 0.991 26 F HN -0.118 nan 8.300 nan 0.000 0.474 27 L N 0.355 121.586 121.223 0.012 0.000 2.083 27 L HA -0.222 4.129 4.340 0.018 0.000 0.209 27 L C 2.600 179.455 176.870 -0.024 0.000 1.083 27 L CA 1.685 56.510 54.840 -0.025 0.000 0.752 27 L CB -0.728 41.383 42.059 0.088 0.000 0.899 27 L HN 0.176 nan 8.230 nan 0.000 0.433 28 K N 0.672 121.063 120.400 -0.014 0.000 2.063 28 K HA -0.230 4.101 4.320 0.018 0.000 0.208 28 K C 2.078 178.651 176.600 -0.045 0.000 1.048 28 K CA 1.634 57.911 56.287 -0.016 0.000 0.928 28 K CB 0.087 32.585 32.500 -0.004 0.000 0.713 28 K HN 0.205 nan 8.250 nan 0.000 0.442 29 K N -0.487 119.869 120.400 -0.074 0.000 2.116 29 K HA -0.126 4.205 4.320 0.018 0.000 0.203 29 K C 1.893 178.420 176.600 -0.121 0.000 1.052 29 K CA 1.083 57.318 56.287 -0.086 0.000 0.952 29 K CB -0.230 32.232 32.500 -0.063 0.000 0.729 29 K HN 0.387 nan 8.250 nan 0.000 0.446 30 W N 2.297 123.320 121.300 -0.462 0.000 2.363 30 W HA -0.175 4.496 4.660 0.019 0.000 0.296 30 W C 1.075 177.448 176.519 -0.243 0.000 1.212 30 W CA 1.333 58.388 57.345 -0.483 0.000 1.260 30 W CB 0.285 29.240 29.460 -0.842 0.000 1.131 30 W HN 0.064 nan 8.180 nan 0.000 0.530 31 E N -0.232 119.911 120.200 -0.096 0.000 2.299 31 E HA -0.108 4.253 4.350 0.018 0.000 0.193 31 E C 0.096 176.620 176.600 -0.128 0.000 0.998 31 E CA 0.735 57.068 56.400 -0.112 0.000 0.851 31 E CB -0.350 29.345 29.700 -0.008 0.000 0.795 31 E HN 0.116 nan 8.360 nan 0.000 0.492 32 N N 0.949 119.581 118.700 -0.112 0.000 2.791 32 N HA 0.178 4.929 4.740 0.018 0.000 0.265 32 N C -2.877 172.573 175.510 -0.100 0.000 1.580 32 N CA -1.845 51.149 53.050 -0.093 0.000 0.809 32 N CB 0.837 39.291 38.487 -0.055 0.000 1.178 32 N HN -0.228 nan 8.380 nan 0.000 0.499 33 P HA 0.179 nan 4.420 nan 0.000 0.268 33 P C -0.650 176.597 177.300 -0.087 0.000 1.205 33 P CA -0.304 62.716 63.100 -0.133 0.000 0.771 33 P CB 0.714 32.299 31.700 -0.191 0.000 0.858 34 A N 3.412 126.191 122.820 -0.068 0.000 2.425 34 A HA 0.258 4.589 4.320 0.018 0.000 0.249 34 A C -0.054 177.509 177.584 -0.034 0.000 1.084 34 A CA 0.167 52.185 52.037 -0.031 0.000 0.781 34 A CB -0.136 18.857 19.000 -0.012 0.000 1.019 34 A HN 0.569 nan 8.150 nan 0.000 0.490 35 Q N 0.586 120.393 119.800 0.012 0.000 2.389 35 Q HA 0.376 4.727 4.340 0.018 0.000 0.277 35 Q C -0.639 175.428 176.000 0.113 0.000 1.082 35 Q CA -0.935 54.895 55.803 0.045 0.000 0.810 35 Q CB 1.765 30.529 28.738 0.044 0.000 1.374 35 Q HN 0.892 nan 8.270 nan 0.000 0.422 36 N N 0.403 119.217 118.700 0.189 0.000 2.746 36 N HA -0.164 4.587 4.740 0.018 0.000 0.250 36 N C -0.078 175.549 175.510 0.195 0.000 1.055 36 N CA 1.185 54.374 53.050 0.231 0.000 0.699 36 N CB -0.847 37.742 38.487 0.170 0.000 0.919 36 N HN 0.773 nan 8.380 nan 0.000 0.548 37 T N -3.015 111.696 114.554 0.262 0.000 3.086 37 T HA 0.681 5.042 4.350 0.018 0.000 0.250 37 T C 0.662 175.465 174.700 0.172 0.000 1.074 37 T CA 0.486 62.737 62.100 0.252 0.000 0.988 37 T CB 0.479 69.546 68.868 0.332 0.000 0.988 37 T HN 0.662 nan 8.240 nan 0.000 0.530 38 A N 0.154 123.008 122.820 0.058 0.000 2.506 38 A HA 0.694 5.025 4.320 0.018 0.000 0.305 38 A C -1.680 175.459 177.584 -0.742 0.000 1.166 38 A CA -0.931 50.910 52.037 -0.327 0.000 0.638 38 A CB 0.965 19.706 19.000 -0.431 0.000 1.336 38 A HN 0.442 nan 8.150 nan 0.000 0.493 39 H N -0.497 117.945 119.070 -1.046 0.000 2.930 39 H HA 0.403 4.970 4.556 0.018 0.000 0.371 39 H C 0.062 174.893 175.328 -0.829 0.000 1.169 39 H CA -0.453 54.923 56.048 -1.120 0.000 1.157 39 H CB 1.921 31.382 29.762 -0.502 0.000 1.789 39 H HN 0.610 nan 8.280 nan 0.000 0.547 40 L N 2.512 123.101 121.223 -1.057 0.000 2.081 40 L HA -0.159 4.192 4.340 0.018 0.000 0.212 40 L C 1.260 178.082 176.870 -0.081 0.000 1.080 40 L CA 2.035 56.654 54.840 -0.367 0.000 0.754 40 L CB -0.453 41.325 42.059 -0.468 0.000 0.893 40 L HN 0.629 nan 8.230 nan 0.000 0.433 41 D N -0.883 119.490 120.400 -0.046 0.000 2.378 41 D HA -0.136 4.515 4.640 0.018 0.000 0.222 41 D C 1.847 178.097 176.300 -0.083 0.000 0.980 41 D CA 0.651 54.673 54.000 0.037 0.000 0.907 41 D CB -0.040 40.839 40.800 0.131 0.000 0.899 41 D HN 0.588 nan 8.370 nan 0.000 0.527 42 Q N -0.816 118.848 119.800 -0.227 0.000 2.403 42 Q HA 0.100 4.451 4.340 0.018 0.000 0.203 42 Q C -0.369 175.170 176.000 -0.768 0.000 0.932 42 Q CA 0.277 55.740 55.803 -0.566 0.000 0.945 42 Q CB 0.387 28.650 28.738 -0.793 0.000 1.045 42 Q HN 0.201 nan 8.270 nan 0.000 0.511 43 F N 0.365 120.298 119.950 -0.028 0.000 2.529 43 F HA 0.273 4.811 4.527 0.019 0.000 0.320 43 F C 0.014 175.821 175.800 0.011 0.000 1.118 43 F CA -1.279 56.741 58.000 0.034 0.000 0.915 43 F CB 1.525 40.575 39.000 0.083 0.000 1.161 43 F HN -0.174 nan 8.300 nan 0.000 0.445 44 E N 3.528 123.830 120.200 0.171 0.000 2.229 44 E HA 0.364 4.725 4.350 0.018 0.000 0.283 44 E C -0.748 175.931 176.600 0.131 0.000 1.030 44 E CA -0.694 55.771 56.400 0.108 0.000 0.836 44 E CB 0.711 30.444 29.700 0.054 0.000 1.068 44 E HN 0.576 nan 8.360 nan 0.000 0.401 45 R N 4.299 124.862 120.500 0.104 0.000 2.297 45 R HA 0.314 4.665 4.340 0.018 0.000 0.308 45 R C 0.471 176.811 176.300 0.066 0.000 1.029 45 R CA 0.001 56.153 56.100 0.087 0.000 0.929 45 R CB 0.934 31.281 30.300 0.079 0.000 1.046 45 R HN 0.634 nan 8.270 nan 0.000 0.461 46 I N 0.653 121.256 120.570 0.054 0.000 3.366 46 I HA 0.156 4.336 4.170 0.018 0.000 0.267 46 I C 0.341 176.478 176.117 0.034 0.000 1.149 46 I CA 0.173 61.502 61.300 0.048 0.000 1.436 46 I CB 0.462 38.497 38.000 0.058 0.000 1.379 46 I HN 0.361 nan 8.210 nan 0.000 0.460 47 K N 0.534 120.940 120.400 0.010 0.000 2.557 47 K HA 0.312 4.642 4.320 0.018 0.000 0.261 47 K C -1.216 175.383 176.600 -0.002 0.000 0.932 47 K CA -0.439 55.859 56.287 0.018 0.000 0.829 47 K CB 2.127 34.636 32.500 0.016 0.000 1.358 47 K HN -0.173 nan 8.250 nan 0.000 0.430 48 T N 4.467 119.046 114.554 0.042 0.000 2.814 48 T HA 0.205 4.566 4.350 0.018 0.000 0.297 48 T C 1.147 175.870 174.700 0.039 0.000 0.956 48 T CA -0.091 62.018 62.100 0.015 0.000 1.123 48 T CB 0.333 69.228 68.868 0.045 0.000 0.902 48 T HN 0.458 nan 8.240 nan 0.000 0.528 49 L N 2.320 123.484 121.223 -0.098 0.000 2.590 49 L HA 0.433 4.784 4.340 0.018 0.000 0.227 49 L C 1.276 178.098 176.870 -0.081 0.000 1.099 49 L CA -0.205 54.577 54.840 -0.095 0.000 0.872 49 L CB 0.148 41.970 42.059 -0.396 0.000 1.088 49 L HN 0.781 nan 8.230 nan 0.000 0.479 50 G N -0.479 108.066 108.800 -0.424 0.000 2.368 50 G HA2 0.439 4.409 3.960 0.018 0.000 0.293 50 G HA3 0.439 4.409 3.960 0.018 0.000 0.293 50 G C -1.231 173.346 174.900 -0.537 0.000 1.467 50 G CA -0.052 44.686 45.100 -0.602 0.000 0.804 50 G HN -0.120 nan 8.290 nan 0.000 0.535 51 T N -2.259 112.027 114.554 -0.448 0.000 2.901 51 T HA 0.941 5.302 4.350 0.018 0.000 0.293 51 T C 0.234 174.849 174.700 -0.142 0.000 1.084 51 T CA 0.019 61.972 62.100 -0.246 0.000 1.008 51 T CB 2.134 70.885 68.868 -0.195 0.000 1.170 51 T HN 2.047 nan 8.240 nan 0.000 0.509 52 G N -0.235 108.495 108.800 -0.117 0.000 2.721 52 G HA2 0.499 4.470 3.960 0.018 0.000 0.296 52 G HA3 0.499 4.470 3.960 0.018 0.000 0.296 52 G C 0.516 175.300 174.900 -0.193 0.000 1.383 52 G CA -0.281 44.740 45.100 -0.132 0.000 0.788 52 G HN 0.652 nan 8.290 nan 0.000 0.500 53 S N -0.667 114.816 115.700 -0.362 0.000 2.387 53 S HA -0.095 4.386 4.470 0.018 0.000 0.230 53 S C 1.304 175.614 174.600 -0.484 0.000 1.035 53 S CA 1.789 59.644 58.200 -0.576 0.000 1.014 53 S CB -0.301 62.242 63.200 -1.094 0.000 0.836 53 S HN 0.411 nan 8.310 nan 0.000 0.466 54 F N 0.307 120.250 119.950 -0.012 0.000 2.661 54 F HA 0.537 5.075 4.527 0.018 0.000 0.306 54 F C 1.258 177.015 175.800 -0.071 0.000 1.094 54 F CA -0.167 57.810 58.000 -0.038 0.000 1.254 54 F CB 0.299 39.275 39.000 -0.040 0.000 1.040 54 F HN 0.290 nan 8.300 nan 0.000 0.562 55 G N 0.851 109.675 108.800 0.040 0.000 2.566 55 G HA2 0.428 4.399 3.960 0.018 0.000 0.138 55 G HA3 0.428 4.399 3.960 0.018 0.000 0.138 55 G C -1.319 173.552 174.900 -0.048 0.000 1.133 55 G CA -0.605 44.488 45.100 -0.011 0.000 1.037 55 G HN 0.230 nan 8.290 nan 0.000 0.491 56 R N -1.680 118.785 120.500 -0.058 0.000 2.712 56 R HA 0.683 5.034 4.340 0.018 0.000 0.272 56 R C -2.026 174.233 176.300 -0.069 0.000 1.032 56 R CA -0.871 55.178 56.100 -0.086 0.000 0.874 56 R CB 1.472 31.720 30.300 -0.087 0.000 1.256 56 R HN 0.650 nan 8.270 nan 0.000 0.468 57 V N 2.693 122.556 119.914 -0.086 0.000 2.398 57 V HA 0.478 4.608 4.120 0.018 0.000 0.286 57 V C -0.124 175.924 176.094 -0.077 0.000 1.026 57 V CA -0.499 61.767 62.300 -0.055 0.000 0.868 57 V CB 1.464 33.270 31.823 -0.027 0.000 0.982 57 V HN 0.632 nan 8.190 nan 0.000 0.443 58 M N 4.783 124.352 119.600 -0.051 0.000 2.528 58 M HA 0.509 5.000 4.480 0.018 0.000 0.321 58 M C -0.815 175.436 176.300 -0.083 0.000 1.153 58 M CA -0.967 54.297 55.300 -0.060 0.000 0.951 58 M CB 2.238 34.828 32.600 -0.016 0.000 1.705 58 M HN 0.460 nan 8.290 nan 0.000 0.451 59 L N 3.953 125.084 121.223 -0.153 0.000 2.455 59 L HA 0.434 4.785 4.340 0.018 0.000 0.272 59 L C -0.648 176.200 176.870 -0.036 0.000 1.174 59 L CA 0.075 54.790 54.840 -0.208 0.000 0.869 59 L CB 0.582 42.427 42.059 -0.357 0.000 1.130 59 L HN 0.553 nan 8.230 nan 0.000 0.474 60 V N 2.215 122.157 119.914 0.047 0.000 3.040 60 V HA 0.651 4.782 4.120 0.018 0.000 0.312 60 V C -0.835 175.371 176.094 0.186 0.000 1.115 60 V CA -1.079 61.310 62.300 0.148 0.000 0.998 60 V CB 1.839 33.769 31.823 0.178 0.000 1.042 60 V HN 0.834 nan 8.190 nan 0.000 0.433 61 K N 1.484 121.972 120.400 0.147 0.000 2.358 61 K HA 0.428 4.759 4.320 0.018 0.000 0.260 61 K C -1.012 175.718 176.600 0.217 0.000 0.956 61 K CA -0.748 55.519 56.287 -0.033 0.000 0.834 61 K CB 0.941 33.281 32.500 -0.267 0.000 1.102 61 K HN 1.073 nan 8.250 nan 0.000 0.431 62 H N 4.902 124.095 119.070 0.205 0.000 3.017 62 H HA 0.034 4.601 4.556 0.018 0.000 0.276 62 H C 0.927 176.198 175.328 -0.095 0.000 1.062 62 H CA 0.675 56.741 56.048 0.030 0.000 1.486 62 H CB 0.528 30.480 29.762 0.317 0.000 1.507 62 H HN 0.688 nan 8.280 nan 0.000 0.508 63 M N 3.222 122.618 119.600 -0.341 0.000 2.319 63 M HA -0.107 4.384 4.480 0.018 0.000 0.265 63 M C 1.903 178.027 176.300 -0.294 0.000 1.068 63 M CA 1.041 56.187 55.300 -0.256 0.000 1.118 63 M CB 0.107 32.581 32.600 -0.210 0.000 1.395 63 M HN 0.726 nan 8.290 nan 0.000 0.435 64 E N -0.394 119.505 120.200 -0.502 0.000 2.150 64 E HA -0.155 4.206 4.350 0.018 0.000 0.193 64 E C 1.637 178.129 176.600 -0.180 0.000 0.985 64 E CA 2.037 58.227 56.400 -0.350 0.000 0.814 64 E CB -0.687 28.761 29.700 -0.420 0.000 0.752 64 E HN 0.558 nan 8.360 nan 0.000 0.466 65 T N -4.031 110.450 114.554 -0.122 0.000 2.969 65 T HA 0.416 4.777 4.350 0.018 0.000 0.250 65 T C 1.611 176.344 174.700 0.054 0.000 1.021 65 T CA 0.597 62.732 62.100 0.059 0.000 1.003 65 T CB 0.627 69.650 68.868 0.258 0.000 1.040 65 T HN 0.356 nan 8.240 nan 0.000 0.492 66 G N 2.016 110.826 108.800 0.017 0.000 2.179 66 G HA2 -0.244 3.727 3.960 0.018 0.000 0.260 66 G HA3 -0.244 3.727 3.960 0.018 0.000 0.260 66 G C -0.082 174.804 174.900 -0.023 0.000 0.977 66 G CA -0.103 44.990 45.100 -0.012 0.000 0.641 66 G HN 0.612 nan 8.290 nan 0.000 0.533 67 N N 1.214 119.958 118.700 0.074 0.000 2.518 67 N HA 0.307 5.058 4.740 0.018 0.000 0.266 67 N C 0.065 175.476 175.510 -0.164 0.000 1.196 67 N CA 0.193 53.244 53.050 0.002 0.000 0.947 67 N CB 0.285 38.791 38.487 0.032 0.000 1.098 67 N HN 0.420 nan 8.380 nan 0.000 0.450 68 H N 1.427 120.383 119.070 -0.190 0.000 2.472 68 H HA 0.345 4.912 4.556 0.018 0.000 0.335 68 H C -0.532 174.541 175.328 -0.425 0.000 1.136 68 H CA 0.095 56.054 56.048 -0.148 0.000 1.264 68 H CB 0.965 30.697 29.762 -0.050 0.000 1.486 68 H HN 0.471 nan 8.280 nan 0.000 0.517 69 Y N -0.815 119.637 120.300 0.253 0.000 2.677 69 Y HA 0.462 5.023 4.550 0.018 0.000 0.334 69 Y C -0.343 175.616 175.900 0.099 0.000 1.154 69 Y CA -1.078 57.144 58.100 0.205 0.000 1.070 69 Y CB 1.476 40.048 38.460 0.187 0.000 1.294 69 Y HN 0.682 nan 8.280 nan 0.000 0.475 70 A N 1.954 124.953 122.820 0.298 0.000 2.288 70 A HA 0.712 5.043 4.320 0.018 0.000 0.320 70 A C -0.980 176.661 177.584 0.095 0.000 1.217 70 A CA -0.589 51.536 52.037 0.147 0.000 0.840 70 A CB 0.482 19.599 19.000 0.194 0.000 1.179 70 A HN 0.760 nan 8.150 nan 0.000 0.504 71 M N 3.437 123.052 119.600 0.024 0.000 2.167 71 M HA 0.366 4.857 4.480 0.018 0.000 0.333 71 M C -0.320 175.978 176.300 -0.003 0.000 1.030 71 M CA -0.430 54.859 55.300 -0.019 0.000 0.963 71 M CB 0.957 33.510 32.600 -0.079 0.000 1.589 71 M HN 0.696 nan 8.290 nan 0.000 0.431 72 K N 5.037 125.437 120.400 0.001 0.000 2.276 72 K HA 0.473 4.804 4.320 0.018 0.000 0.283 72 K C -1.602 174.956 176.600 -0.070 0.000 1.044 72 K CA -0.277 56.003 56.287 -0.013 0.000 0.944 72 K CB 0.610 33.123 32.500 0.022 0.000 1.012 72 K HN 0.689 nan 8.250 nan 0.000 0.472 73 I N 5.713 126.217 120.570 -0.110 0.000 2.418 73 I HA 0.298 4.479 4.170 0.018 0.000 0.287 73 I C -0.811 175.160 176.117 -0.242 0.000 1.008 73 I CA -0.454 60.686 61.300 -0.265 0.000 1.104 73 I CB 1.547 39.459 38.000 -0.145 0.000 1.264 73 I HN 0.397 nan 8.210 nan 0.000 0.438 74 L N 4.760 125.765 121.223 -0.362 0.000 2.362 74 L HA 0.471 4.822 4.340 0.018 0.000 0.275 74 L C -0.483 176.181 176.870 -0.343 0.000 0.998 74 L CA -0.777 53.920 54.840 -0.240 0.000 0.820 74 L CB 1.837 43.777 42.059 -0.199 0.000 1.270 74 L HN 0.529 nan 8.230 nan 0.000 0.415 75 D N 3.192 123.472 120.400 -0.200 0.000 2.338 75 D HA 0.057 4.708 4.640 0.018 0.000 0.255 75 D C 0.829 176.951 176.300 -0.297 0.000 1.237 75 D CA 0.057 53.929 54.000 -0.213 0.000 0.883 75 D CB 1.270 42.019 40.800 -0.085 0.000 1.087 75 D HN 0.470 nan 8.370 nan 0.000 0.485 76 K N 2.517 122.673 120.400 -0.406 0.000 2.032 76 K HA -0.206 4.124 4.320 0.018 0.000 0.209 76 K C 1.886 178.359 176.600 -0.211 0.000 1.048 76 K CA 1.324 57.303 56.287 -0.514 0.000 0.927 76 K CB 0.152 32.312 32.500 -0.568 0.000 0.712 76 K HN 0.562 nan 8.250 nan 0.000 0.441 77 Q N 0.568 120.290 119.800 -0.130 0.000 2.124 77 Q HA -0.147 4.204 4.340 0.018 0.000 0.202 77 Q C 1.921 177.887 176.000 -0.056 0.000 0.977 77 Q CA 1.313 57.085 55.803 -0.053 0.000 0.850 77 Q CB 0.016 28.734 28.738 -0.033 0.000 0.901 77 Q HN 0.269 nan 8.270 nan 0.000 0.429 78 K N -0.017 120.339 120.400 -0.073 0.000 2.097 78 K HA -0.089 4.242 4.320 0.018 0.000 0.205 78 K C 2.101 178.567 176.600 -0.224 0.000 1.050 78 K CA 1.111 57.392 56.287 -0.010 0.000 0.938 78 K CB -0.011 32.580 32.500 0.152 0.000 0.718 78 K HN 0.020 nan 8.250 nan 0.000 0.442 79 V N 1.128 120.704 119.914 -0.564 0.000 2.295 79 V HA -0.223 3.907 4.120 0.018 0.000 0.246 79 V C 2.275 178.182 176.094 -0.313 0.000 1.049 79 V CA 1.513 63.260 62.300 -0.921 0.000 1.024 79 V CB -0.332 31.140 31.823 -0.585 0.000 0.648 79 V HN 0.079 nan 8.190 nan 0.000 0.447 80 V N -0.183 119.678 119.914 -0.089 0.000 2.358 80 V HA -0.280 3.851 4.120 0.018 0.000 0.246 80 V C 2.433 178.513 176.094 -0.023 0.000 1.047 80 V CA 2.295 64.584 62.300 -0.019 0.000 1.035 80 V CB -0.643 31.202 31.823 0.036 0.000 0.658 80 V HN 0.563 nan 8.190 nan 0.000 0.452 81 K N -0.096 120.296 120.400 -0.013 0.000 2.044 81 K HA -0.159 4.172 4.320 0.018 0.000 0.210 81 K C 1.855 178.484 176.600 0.049 0.000 1.049 81 K CA 1.629 57.930 56.287 0.023 0.000 0.927 81 K CB -0.160 32.366 32.500 0.044 0.000 0.713 81 K HN 0.366 nan 8.250 nan 0.000 0.443 82 L N 0.837 122.111 121.223 0.086 0.000 2.612 82 L HA 0.045 4.395 4.340 0.018 0.000 0.230 82 L C -0.179 176.754 176.870 0.105 0.000 1.140 82 L CA 0.239 55.169 54.840 0.151 0.000 0.896 82 L CB 0.099 42.375 42.059 0.362 0.000 1.065 82 L HN 0.272 nan 8.230 nan 0.000 0.447 83 K N 0.547 120.967 120.400 0.034 0.000 3.161 83 K HA -0.174 4.157 4.320 0.018 0.000 0.270 83 K C 0.060 176.667 176.600 0.011 0.000 1.115 83 K CA 0.368 56.658 56.287 0.005 0.000 0.789 83 K CB -1.556 30.949 32.500 0.008 0.000 1.256 83 K HN 0.356 nan 8.250 nan 0.000 0.492 84 Q N -0.420 119.386 119.800 0.010 0.000 2.165 84 Q HA 0.301 4.652 4.340 0.018 0.000 0.245 84 Q C 1.651 177.676 176.000 0.042 0.000 0.841 84 Q CA -0.136 55.709 55.803 0.071 0.000 1.078 84 Q CB 0.168 29.064 28.738 0.264 0.000 1.169 84 Q HN 0.438 nan 8.270 nan 0.000 0.475 85 I N 0.403 120.948 120.570 -0.041 0.000 2.163 85 I HA -0.296 3.885 4.170 0.018 0.000 0.243 85 I C 2.043 178.150 176.117 -0.016 0.000 1.085 85 I CA 1.272 62.509 61.300 -0.105 0.000 1.347 85 I CB 0.087 37.883 38.000 -0.339 0.000 1.044 85 I HN 0.155 nan 8.210 nan 0.000 0.408 86 E N -0.116 120.060 120.200 -0.040 0.000 2.072 86 E HA -0.205 4.156 4.350 0.018 0.000 0.191 86 E C 2.206 178.886 176.600 0.133 0.000 0.985 86 E CA 1.217 57.615 56.400 -0.003 0.000 0.801 86 E CB -0.394 29.265 29.700 -0.067 0.000 0.750 86 E HN 0.564 nan 8.360 nan 0.000 0.452 87 H N 0.425 119.592 119.070 0.161 0.000 2.389 87 H HA -0.047 4.520 4.556 0.017 0.000 0.299 87 H C 2.393 177.872 175.328 0.252 0.000 1.081 87 H CA 2.006 58.191 56.048 0.229 0.000 1.345 87 H CB -0.476 29.452 29.762 0.276 0.000 1.393 87 H HN 0.298 nan 8.280 nan 0.000 0.520 88 T N -1.047 113.736 114.554 0.382 0.000 2.857 88 T HA -0.041 4.320 4.350 0.018 0.000 0.266 88 T C 2.378 177.303 174.700 0.375 0.000 1.048 88 T CA 0.718 63.032 62.100 0.357 0.000 1.139 88 T CB -0.627 68.423 68.868 0.302 0.000 0.874 88 T HN 0.144 nan 8.240 nan 0.000 0.455 89 L N 1.476 122.901 121.223 0.338 0.000 2.012 89 L HA -0.080 4.271 4.340 0.018 0.000 0.210 89 L C 2.905 179.888 176.870 0.188 0.000 1.073 89 L CA 1.860 56.875 54.840 0.292 0.000 0.748 89 L CB -0.796 41.366 42.059 0.172 0.000 0.891 89 L HN 0.340 nan 8.230 nan 0.000 0.431 90 N N 0.045 118.870 118.700 0.209 0.000 2.166 90 N HA -0.253 4.498 4.740 0.018 0.000 0.186 90 N C 1.799 177.467 175.510 0.264 0.000 1.019 90 N CA 1.319 54.503 53.050 0.224 0.000 0.856 90 N CB 0.026 38.696 38.487 0.304 0.000 0.993 90 N HN 0.317 nan 8.380 nan 0.000 0.426 91 E N 0.431 120.802 120.200 0.284 0.000 2.038 91 E HA -0.289 4.072 4.350 0.018 0.000 0.195 91 E C 1.834 178.556 176.600 0.203 0.000 1.000 91 E CA 1.153 57.723 56.400 0.282 0.000 0.803 91 E CB -0.155 29.720 29.700 0.292 0.000 0.750 91 E HN 0.232 nan 8.360 nan 0.000 0.448 92 K N 1.033 121.521 120.400 0.146 0.000 2.057 92 K HA -0.189 4.142 4.320 0.018 0.000 0.206 92 K C 2.320 178.888 176.600 -0.054 0.000 1.050 92 K CA 1.220 57.497 56.287 -0.017 0.000 0.935 92 K CB -0.289 32.038 32.500 -0.290 0.000 0.715 92 K HN 0.073 nan 8.250 nan 0.000 0.439 93 R N 0.587 121.064 120.500 -0.037 0.000 2.091 93 R HA -0.097 4.253 4.340 0.018 0.000 0.238 93 R C 2.424 178.822 176.300 0.163 0.000 1.136 93 R CA 1.549 57.606 56.100 -0.072 0.000 0.959 93 R CB -0.239 29.906 30.300 -0.257 0.000 0.856 93 R HN 0.231 nan 8.270 nan 0.000 0.437 94 I N 0.521 121.286 120.570 0.325 0.000 2.202 94 I HA -0.299 3.882 4.170 0.018 0.000 0.242 94 I C 2.427 178.622 176.117 0.130 0.000 1.091 94 I CA 0.977 62.504 61.300 0.377 0.000 1.368 94 I CB -0.242 37.928 38.000 0.283 0.000 1.058 94 I HN 0.270 nan 8.210 nan 0.000 0.410 95 L N 0.774 122.016 121.223 0.033 0.000 2.042 95 L HA -0.255 4.096 4.340 0.018 0.000 0.210 95 L C 2.675 179.543 176.870 -0.003 0.000 1.076 95 L CA 1.856 56.675 54.840 -0.035 0.000 0.749 95 L CB -0.419 41.645 42.059 0.007 0.000 0.893 95 L HN 0.450 nan 8.230 nan 0.000 0.432 96 Q N -0.912 118.889 119.800 0.003 0.000 2.436 96 Q HA -0.043 4.308 4.340 0.018 0.000 0.209 96 Q C 1.570 177.584 176.000 0.023 0.000 0.965 96 Q CA 1.390 57.186 55.803 -0.012 0.000 0.910 96 Q CB -0.230 28.474 28.738 -0.057 0.000 0.980 96 Q HN 0.347 nan 8.270 nan 0.000 0.491 97 A N 0.627 123.501 122.820 0.091 0.000 2.085 97 A HA 0.336 4.667 4.320 0.018 0.000 0.208 97 A C 0.927 178.680 177.584 0.282 0.000 1.191 97 A CA 0.323 52.429 52.037 0.115 0.000 0.799 97 A CB -0.013 19.013 19.000 0.043 0.000 0.877 97 A HN 0.341 nan 8.150 nan 0.000 0.473 98 V N -1.228 118.860 119.914 0.290 0.000 3.036 98 V HA 0.660 4.790 4.120 0.018 0.000 0.308 98 V C -0.527 175.685 176.094 0.195 0.000 1.070 98 V CA -0.552 61.948 62.300 0.333 0.000 1.056 98 V CB 1.269 33.216 31.823 0.207 0.000 1.084 98 V HN 0.403 nan 8.190 nan 0.000 0.471 99 N N 1.366 120.187 118.700 0.202 0.000 2.655 99 N HA 0.523 5.274 4.740 0.018 0.000 0.277 99 N C -1.771 173.709 175.510 -0.050 0.000 1.177 99 N CA -0.339 52.749 53.050 0.064 0.000 0.882 99 N CB 1.313 39.851 38.487 0.085 0.000 1.481 99 N HN 0.859 nan 8.380 nan 0.000 0.547 100 F N 3.962 123.710 119.950 -0.338 0.000 2.665 100 F HA 0.513 5.052 4.527 0.020 0.000 0.308 100 F C -1.929 173.629 175.800 -0.402 0.000 1.112 100 F CA -1.668 56.051 58.000 -0.468 0.000 0.972 100 F CB 2.018 40.520 39.000 -0.831 0.000 1.295 100 F HN 0.264 nan 8.300 nan 0.000 0.440 101 P HA -0.097 nan 4.420 nan 0.000 0.219 101 P C 0.445 177.267 177.300 -0.796 0.000 1.146 101 P CA 1.548 63.990 63.100 -1.096 0.000 0.808 101 P CB -0.006 30.643 31.700 -1.753 0.000 0.779 102 F N -1.718 118.165 119.950 -0.111 0.000 2.684 102 F HA 0.294 4.832 4.527 0.018 0.000 0.298 102 F C 0.662 176.528 175.800 0.111 0.000 1.120 102 F CA -0.677 57.350 58.000 0.044 0.000 1.332 102 F CB -0.606 38.456 39.000 0.103 0.000 0.986 102 F HN -0.222 nan 8.300 nan 0.000 0.524 103 L N 0.474 121.808 121.223 0.184 0.000 2.322 103 L HA 0.452 4.803 4.340 0.018 0.000 0.281 103 L C 0.053 176.988 176.870 0.108 0.000 1.014 103 L CA -1.043 53.899 54.840 0.171 0.000 0.815 103 L CB 2.162 44.287 42.059 0.110 0.000 1.247 103 L HN -0.237 nan 8.230 nan 0.000 0.421 104 V N 4.116 124.119 119.914 0.148 0.000 2.788 104 V HA -0.006 4.125 4.120 0.018 0.000 0.307 104 V C 0.249 176.385 176.094 0.070 0.000 1.069 104 V CA 0.142 62.513 62.300 0.117 0.000 1.173 104 V CB 0.820 32.738 31.823 0.157 0.000 0.925 104 V HN 0.678 nan 8.190 nan 0.000 0.492 105 K N 5.793 126.224 120.400 0.052 0.000 2.234 105 K HA 0.383 4.713 4.320 0.018 0.000 0.277 105 K C -0.593 176.015 176.600 0.013 0.000 1.038 105 K CA -0.563 55.735 56.287 0.018 0.000 0.888 105 K CB 1.346 33.848 32.500 0.003 0.000 1.091 105 K HN 0.593 nan 8.250 nan 0.000 0.467 106 L N 3.692 124.907 121.223 -0.014 0.000 2.410 106 L HA -0.009 4.341 4.340 0.018 0.000 0.273 106 L C 1.013 177.798 176.870 -0.142 0.000 1.144 106 L CA 0.851 55.663 54.840 -0.047 0.000 0.863 106 L CB 0.480 42.518 42.059 -0.034 0.000 1.140 106 L HN 0.676 nan 8.230 nan 0.000 0.463 107 E N 4.103 124.148 120.200 -0.259 0.000 2.132 107 E HA 0.162 4.523 4.350 0.018 0.000 0.193 107 E C -0.534 175.574 176.600 -0.820 0.000 0.951 107 E CA 0.826 56.835 56.400 -0.651 0.000 0.843 107 E CB 0.304 29.424 29.700 -0.967 0.000 0.807 107 E HN 0.487 nan 8.360 nan 0.000 0.467 108 F N -0.398 119.511 119.950 -0.068 0.000 2.626 108 F HA 0.377 4.914 4.527 0.018 0.000 0.311 108 F C -0.165 175.676 175.800 0.068 0.000 1.088 108 F CA -1.085 56.942 58.000 0.045 0.000 0.949 108 F CB 1.848 40.945 39.000 0.161 0.000 1.322 108 F HN -0.255 nan 8.300 nan 0.000 0.461 109 S N 1.059 116.984 115.700 0.374 0.000 2.550 109 S HA 0.936 5.417 4.470 0.018 0.000 0.270 109 S C -1.404 173.453 174.600 0.430 0.000 1.145 109 S CA -0.707 57.629 58.200 0.227 0.000 0.852 109 S CB 2.336 65.545 63.200 0.015 0.000 1.119 109 S HN 1.068 nan 8.310 nan 0.000 0.465 110 F N -1.323 118.862 119.950 0.391 0.000 2.900 110 F HA 0.812 5.350 4.527 0.019 0.000 0.321 110 F C -1.611 174.451 175.800 0.437 0.000 1.160 110 F CA -1.096 57.116 58.000 0.353 0.000 0.890 110 F CB 0.864 39.982 39.000 0.196 0.000 1.334 110 F HN 0.909 nan 8.300 nan 0.000 0.459 111 K N -0.099 120.609 120.400 0.512 0.000 2.512 111 K HA 0.759 5.090 4.320 0.018 0.000 0.263 111 K C -2.158 174.641 176.600 0.331 0.000 0.966 111 K CA -0.683 55.773 56.287 0.282 0.000 0.851 111 K CB 3.017 35.543 32.500 0.044 0.000 1.395 111 K HN 0.803 nan 8.250 nan 0.000 0.440 112 D N -0.457 120.092 120.400 0.249 0.000 2.846 112 D HA 0.151 4.802 4.640 0.018 0.000 0.273 112 D C 0.242 176.590 176.300 0.081 0.000 1.145 112 D CA -0.653 53.456 54.000 0.183 0.000 1.091 112 D CB 0.057 40.975 40.800 0.198 0.000 1.364 112 D HN 0.647 nan 8.370 nan 0.000 0.613 113 N N -1.024 117.717 118.700 0.070 0.000 2.205 113 N HA -0.108 4.643 4.740 0.018 0.000 0.186 113 N C 1.122 176.624 175.510 -0.013 0.000 1.015 113 N CA 1.307 54.377 53.050 0.032 0.000 0.862 113 N CB 0.030 38.539 38.487 0.038 0.000 0.986 113 N HN 0.198 nan 8.380 nan 0.000 0.429 114 S N -0.700 114.985 115.700 -0.024 0.000 2.545 114 S HA 0.185 4.666 4.470 0.018 0.000 0.232 114 S C 0.113 174.594 174.600 -0.199 0.000 1.070 114 S CA -0.086 58.066 58.200 -0.080 0.000 0.923 114 S CB 0.393 63.569 63.200 -0.040 0.000 0.806 114 S HN 0.244 nan 8.310 nan 0.000 0.506 115 N N 0.547 119.102 118.700 -0.242 0.000 2.405 115 N HA 0.519 5.270 4.740 0.018 0.000 0.285 115 N C -1.391 173.693 175.510 -0.710 0.000 1.262 115 N CA -0.461 52.274 53.050 -0.526 0.000 0.773 115 N CB 1.369 39.440 38.487 -0.694 0.000 1.490 115 N HN 0.064 nan 8.380 nan 0.000 0.486 116 L N 1.048 121.715 121.223 -0.927 0.000 2.334 116 L HA 0.531 4.882 4.340 0.018 0.000 0.275 116 L C -1.047 175.227 176.870 -0.994 0.000 1.036 116 L CA -0.724 53.495 54.840 -1.035 0.000 0.807 116 L CB 0.636 41.923 42.059 -1.286 0.000 1.231 116 L HN 0.425 nan 8.230 nan 0.000 0.438 117 Y N 1.928 121.947 120.300 -0.467 0.000 2.406 117 Y HA 0.588 5.149 4.550 0.018 0.000 0.340 117 Y C -0.320 175.397 175.900 -0.304 0.000 0.975 117 Y CA -0.672 57.120 58.100 -0.512 0.000 1.056 117 Y CB 2.127 39.894 38.460 -1.156 0.000 1.210 117 Y HN 0.415 nan 8.280 nan 0.000 0.448 118 M N 3.896 123.477 119.600 -0.032 0.000 2.142 118 M HA 0.498 4.989 4.480 0.018 0.000 0.299 118 M C -1.451 174.836 176.300 -0.020 0.000 0.960 118 M CA -0.726 54.586 55.300 0.019 0.000 0.920 118 M CB 1.816 34.470 32.600 0.090 0.000 1.541 118 M HN 0.308 nan 8.290 nan 0.000 0.429 119 V N 5.482 125.383 119.914 -0.021 0.000 2.350 119 V HA 0.544 4.675 4.120 0.018 0.000 0.276 119 V C 0.112 176.192 176.094 -0.023 0.000 1.028 119 V CA -0.442 61.831 62.300 -0.044 0.000 0.860 119 V CB 0.964 32.740 31.823 -0.078 0.000 0.990 119 V HN 0.943 nan 8.190 nan 0.000 0.453 120 M N 2.013 121.651 119.600 0.063 0.000 2.755 120 M HA 0.721 5.212 4.480 0.018 0.000 0.298 120 M C -0.178 176.281 176.300 0.266 0.000 1.251 120 M CA -0.877 54.488 55.300 0.109 0.000 0.817 120 M CB 1.762 34.428 32.600 0.110 0.000 1.760 120 M HN 0.480 nan 8.290 nan 0.000 0.473 121 E N 1.121 121.462 120.200 0.236 0.000 2.452 121 E HA -0.039 4.322 4.350 0.018 0.000 0.261 121 E C -1.693 175.077 176.600 0.284 0.000 0.987 121 E CA -0.144 56.419 56.400 0.273 0.000 0.926 121 E CB 0.526 30.318 29.700 0.153 0.000 0.934 121 E HN 0.532 nan 8.360 nan 0.000 0.452 122 Y N 4.799 125.182 120.300 0.139 0.000 2.393 122 Y HA 0.286 4.847 4.550 0.018 0.000 0.338 122 Y C -1.011 174.955 175.900 0.110 0.000 1.029 122 Y CA -0.800 57.363 58.100 0.104 0.000 1.239 122 Y CB 0.717 39.221 38.460 0.073 0.000 1.170 122 Y HN 0.226 nan 8.280 nan 0.000 0.515 123 V N 10.368 130.172 119.914 -0.184 0.000 2.294 123 V HA 0.243 4.374 4.120 0.018 0.000 0.272 123 V C -1.742 174.170 176.094 -0.305 0.000 1.027 123 V CA -1.254 60.937 62.300 -0.182 0.000 0.823 123 V CB 1.190 33.046 31.823 0.055 0.000 1.030 123 V HN 0.750 nan 8.190 nan 0.000 0.457 124 P HA 0.054 nan 4.420 nan 0.000 0.240 124 P C 1.363 178.705 177.300 0.069 0.000 1.190 124 P CA 0.591 63.481 63.100 -0.351 0.000 0.781 124 P CB 0.530 32.034 31.700 -0.327 0.000 0.931 125 G N -0.166 108.639 108.800 0.009 0.000 2.744 125 G HA2 0.295 4.266 3.960 0.018 0.000 0.211 125 G HA3 0.295 4.266 3.960 0.018 0.000 0.211 125 G C 0.833 175.798 174.900 0.109 0.000 1.143 125 G CA 0.456 45.590 45.100 0.057 0.000 0.788 125 G HN 0.610 nan 8.290 nan 0.000 0.534 126 G N -0.421 108.259 108.800 -0.201 0.000 2.796 126 G HA2 -0.158 3.813 3.960 0.018 0.000 0.571 126 G HA3 -0.158 3.813 3.960 0.018 0.000 0.571 126 G C -0.476 174.352 174.900 -0.120 0.000 1.370 126 G CA -0.510 44.214 45.100 -0.626 0.000 0.856 126 G HN 0.436 nan 8.290 nan 0.000 0.538 127 E N -0.183 119.939 120.200 -0.130 0.000 2.354 127 E HA 0.324 4.685 4.350 0.018 0.000 0.269 127 E C 1.714 178.403 176.600 0.148 0.000 1.036 127 E CA -0.103 56.344 56.400 0.079 0.000 0.876 127 E CB 1.027 30.804 29.700 0.129 0.000 1.009 127 E HN 0.551 nan 8.360 nan 0.000 0.416 128 M N 3.656 123.365 119.600 0.183 0.000 2.195 128 M HA -0.204 4.287 4.480 0.018 0.000 0.260 128 M C 1.676 178.091 176.300 0.191 0.000 1.066 128 M CA 1.571 56.999 55.300 0.214 0.000 1.089 128 M CB -0.093 32.555 32.600 0.080 0.000 1.377 128 M HN 0.726 nan 8.290 nan 0.000 0.411 129 F N 0.581 120.551 119.950 0.033 0.000 2.091 129 F HA -0.280 4.258 4.527 0.017 0.000 0.299 129 F C 2.213 177.989 175.800 -0.041 0.000 1.103 129 F CA 2.299 60.300 58.000 0.002 0.000 1.228 129 F CB -0.597 38.408 39.000 0.008 0.000 0.984 129 F HN 0.152 nan 8.300 nan 0.000 0.477 130 S N -0.402 115.321 115.700 0.038 0.000 2.353 130 S HA -0.239 4.242 4.470 0.018 0.000 0.222 130 S C 1.878 176.301 174.600 -0.294 0.000 1.035 130 S CA 1.487 59.584 58.200 -0.171 0.000 1.025 130 S CB -0.666 62.350 63.200 -0.306 0.000 0.902 130 S HN 0.544 nan 8.310 nan 0.000 0.440 131 H N 0.258 119.311 119.070 -0.028 0.000 2.389 131 H HA 0.044 4.610 4.556 0.018 0.000 0.299 131 H C 2.218 177.517 175.328 -0.048 0.000 1.081 131 H CA 1.099 57.112 56.048 -0.059 0.000 1.345 131 H CB -0.692 29.017 29.762 -0.090 0.000 1.393 131 H HN 0.228 nan 8.280 nan 0.000 0.520 132 L N 1.292 122.513 121.223 -0.004 0.000 2.017 132 L HA -0.126 4.225 4.340 0.018 0.000 0.208 132 L C 2.384 179.047 176.870 -0.346 0.000 1.073 132 L CA 1.499 56.126 54.840 -0.355 0.000 0.745 132 L CB -0.278 41.482 42.059 -0.499 0.000 0.894 132 L HN -0.036 nan 8.230 nan 0.000 0.432 133 R N -0.461 119.796 120.500 -0.406 0.000 2.115 133 R HA -0.121 4.230 4.340 0.018 0.000 0.230 133 R C 2.364 178.537 176.300 -0.212 0.000 1.111 133 R CA 1.374 57.253 56.100 -0.368 0.000 0.976 133 R CB -0.699 29.278 30.300 -0.538 0.000 0.870 133 R HN 0.464 nan 8.270 nan 0.000 0.445 134 R N 0.708 121.109 120.500 -0.165 0.000 2.062 134 R HA 0.002 4.353 4.340 0.018 0.000 0.231 134 R C 2.163 178.425 176.300 -0.064 0.000 1.136 134 R CA 1.256 57.302 56.100 -0.089 0.000 0.948 134 R CB -0.160 30.107 30.300 -0.056 0.000 0.845 134 R HN 0.110 nan 8.270 nan 0.000 0.430 135 I N -0.389 120.147 120.570 -0.057 0.000 2.761 135 I HA 0.052 4.233 4.170 0.018 0.000 0.261 135 I C 1.697 177.773 176.117 -0.069 0.000 1.198 135 I CA 0.914 62.193 61.300 -0.035 0.000 1.482 135 I CB 0.191 38.206 38.000 0.024 0.000 1.100 135 I HN 0.666 nan 8.210 nan 0.000 0.445 136 G N 1.748 110.473 108.800 -0.125 0.000 3.079 136 G HA2 -0.267 3.704 3.960 0.018 0.000 0.214 136 G HA3 -0.267 3.704 3.960 0.018 0.000 0.214 136 G C 0.529 175.303 174.900 -0.209 0.000 1.335 136 G CA 0.160 45.177 45.100 -0.138 0.000 0.822 136 G HN 0.493 nan 8.290 nan 0.000 0.545 137 R N -0.934 119.442 120.500 -0.207 0.000 2.710 137 R HA 0.702 5.053 4.340 0.018 0.000 0.270 137 R C -1.426 174.791 176.300 -0.139 0.000 1.021 137 R CA -1.013 54.920 56.100 -0.279 0.000 0.889 137 R CB 0.645 30.850 30.300 -0.158 0.000 1.243 137 R HN 0.243 nan 8.270 nan 0.000 0.464 138 F N 1.069 120.913 119.950 -0.177 0.000 2.397 138 F HA 0.396 4.934 4.527 0.018 0.000 0.331 138 F C 1.023 176.751 175.800 -0.120 0.000 1.090 138 F CA -1.209 56.628 58.000 -0.272 0.000 1.065 138 F CB 1.788 40.537 39.000 -0.417 0.000 1.184 138 F HN 0.740 nan 8.300 nan 0.000 0.499 139 S N 0.978 116.754 115.700 0.126 0.000 2.576 139 S HA 0.039 4.520 4.470 0.018 0.000 0.272 139 S C 0.990 175.654 174.600 0.106 0.000 1.352 139 S CA -0.409 57.840 58.200 0.082 0.000 1.021 139 S CB 0.524 63.753 63.200 0.047 0.000 0.887 139 S HN 0.691 nan 8.310 nan 0.000 0.542 140 E N 1.494 121.743 120.200 0.081 0.000 2.058 140 E HA -0.119 4.242 4.350 0.018 0.000 0.194 140 E C -0.744 175.851 176.600 -0.009 0.000 0.997 140 E CA 1.516 57.989 56.400 0.123 0.000 0.801 140 E CB -1.413 28.383 29.700 0.160 0.000 0.746 140 E HN 0.615 nan 8.360 nan 0.000 0.450 141 P HA -0.176 nan 4.420 nan 0.000 0.216 141 P C 1.053 178.271 177.300 -0.137 0.000 1.150 141 P CA 1.344 64.333 63.100 -0.186 0.000 0.837 141 P CB -0.051 31.541 31.700 -0.178 0.000 0.786 142 H N -0.601 118.347 119.070 -0.202 0.000 2.333 142 H HA -0.003 4.564 4.556 0.018 0.000 0.302 142 H C 1.945 177.116 175.328 -0.263 0.000 1.075 142 H CA 1.245 57.092 56.048 -0.335 0.000 1.348 142 H CB -0.209 29.362 29.762 -0.318 0.000 1.393 142 H HN -0.028 nan 8.280 nan 0.000 0.509 143 A N 1.372 124.317 122.820 0.208 0.000 1.908 143 A HA -0.214 4.117 4.320 0.018 0.000 0.218 143 A C 2.380 180.154 177.584 0.316 0.000 1.181 143 A CA 1.667 53.919 52.037 0.358 0.000 0.627 143 A CB -0.705 18.520 19.000 0.376 0.000 0.818 143 A HN 0.532 nan 8.150 nan 0.000 0.445 144 R N -1.540 119.018 120.500 0.096 0.000 2.081 144 R HA -0.163 4.188 4.340 0.018 0.000 0.235 144 R C 1.986 178.286 176.300 -0.001 0.000 1.131 144 R CA 1.840 57.839 56.100 -0.170 0.000 0.960 144 R CB -0.524 29.246 30.300 -0.883 0.000 0.856 144 R HN 0.480 nan 8.270 nan 0.000 0.436 145 F N 0.845 120.644 119.950 -0.251 0.000 2.095 145 F HA -0.260 4.278 4.527 0.019 0.000 0.298 145 F C 1.470 177.157 175.800 -0.189 0.000 1.104 145 F CA 1.572 59.376 58.000 -0.328 0.000 1.232 145 F CB -0.414 38.256 39.000 -0.549 0.000 0.987 145 F HN 0.009 nan 8.300 nan 0.000 0.475 146 Y N 0.316 120.567 120.300 -0.082 0.000 2.220 146 Y HA 0.067 4.627 4.550 0.018 0.000 0.291 146 Y C 2.633 178.498 175.900 -0.058 0.000 1.129 146 Y CA 0.538 58.542 58.100 -0.160 0.000 1.161 146 Y CB -1.617 36.890 38.460 0.079 0.000 0.997 146 Y HN 0.163 nan 8.280 nan 0.000 0.522 147 A N 0.211 123.216 122.820 0.308 0.000 1.933 147 A HA -0.121 4.210 4.320 0.018 0.000 0.218 147 A C 2.511 180.298 177.584 0.339 0.000 1.175 147 A CA 1.888 54.167 52.037 0.404 0.000 0.628 147 A CB -1.168 18.245 19.000 0.687 0.000 0.814 147 A HN 0.373 nan 8.150 nan 0.000 0.444 148 A N -0.621 122.341 122.820 0.237 0.000 1.908 148 A HA -0.242 4.089 4.320 0.018 0.000 0.218 148 A C 2.116 179.771 177.584 0.119 0.000 1.181 148 A CA 1.769 53.872 52.037 0.110 0.000 0.627 148 A CB -0.588 18.253 19.000 -0.265 0.000 0.818 148 A HN 0.669 nan 8.150 nan 0.000 0.445 149 Q N -0.696 119.001 119.800 -0.171 0.000 2.084 149 Q HA -0.120 4.231 4.340 0.018 0.000 0.202 149 Q C 1.976 177.910 176.000 -0.109 0.000 0.978 149 Q CA 1.334 56.893 55.803 -0.406 0.000 0.844 149 Q CB -0.262 27.902 28.738 -0.957 0.000 0.898 149 Q HN 0.605 nan 8.270 nan 0.000 0.426 150 I N 0.135 120.644 120.570 -0.101 0.000 2.315 150 I HA -0.193 3.988 4.170 0.018 0.000 0.248 150 I C 2.300 178.305 176.117 -0.187 0.000 1.117 150 I CA 0.961 62.119 61.300 -0.237 0.000 1.404 150 I CB -1.134 36.719 38.000 -0.245 0.000 1.071 150 I HN 0.062 nan 8.210 nan 0.000 0.419 151 V N 1.269 121.262 119.914 0.132 0.000 2.252 151 V HA -0.282 3.849 4.120 0.018 0.000 0.249 151 V C 2.642 178.885 176.094 0.249 0.000 1.056 151 V CA 1.711 64.197 62.300 0.309 0.000 1.022 151 V CB -0.610 31.346 31.823 0.222 0.000 0.641 151 V HN 0.330 nan 8.190 nan 0.000 0.445 152 L N -0.521 120.868 121.223 0.277 0.000 2.083 152 L HA -0.162 4.189 4.340 0.018 0.000 0.209 152 L C 2.603 179.624 176.870 0.252 0.000 1.083 152 L CA 1.857 56.911 54.840 0.355 0.000 0.752 152 L CB -0.973 41.473 42.059 0.645 0.000 0.899 152 L HN 0.372 nan 8.230 nan 0.000 0.433 153 T N -0.327 114.364 114.554 0.228 0.000 2.777 153 T HA -0.126 4.235 4.350 0.018 0.000 0.266 153 T C 1.646 176.300 174.700 -0.078 0.000 1.040 153 T CA 1.204 63.300 62.100 -0.007 0.000 1.141 153 T CB -0.215 68.692 68.868 0.064 0.000 0.868 153 T HN 0.070 nan 8.240 nan 0.000 0.444 154 F N 1.508 121.326 119.950 -0.220 0.000 2.186 154 F HA 0.088 4.627 4.527 0.020 0.000 0.299 154 F C 2.428 177.941 175.800 -0.478 0.000 1.090 154 F CA 0.115 57.744 58.000 -0.618 0.000 1.307 154 F CB -0.940 37.428 39.000 -1.053 0.000 1.019 154 F HN 0.268 nan 8.300 nan 0.000 0.489 155 E N -0.623 119.634 120.200 0.095 0.000 2.058 155 E HA -0.304 4.057 4.350 0.018 0.000 0.194 155 E C 2.270 178.866 176.600 -0.006 0.000 0.997 155 E CA 1.509 57.976 56.400 0.111 0.000 0.801 155 E CB -0.451 29.315 29.700 0.110 0.000 0.746 155 E HN 0.448 nan 8.360 nan 0.000 0.450 156 Y N 0.973 121.115 120.300 -0.264 0.000 2.089 156 Y HA -0.207 4.354 4.550 0.019 0.000 0.282 156 Y C 2.002 177.724 175.900 -0.297 0.000 1.139 156 Y CA 1.834 59.710 58.100 -0.374 0.000 1.123 156 Y CB -0.356 37.512 38.460 -0.987 0.000 0.980 156 Y HN 0.014 nan 8.280 nan 0.000 0.493 157 L N -0.614 120.458 121.223 -0.251 0.000 2.012 157 L HA -0.292 4.059 4.340 0.018 0.000 0.210 157 L C 2.506 179.251 176.870 -0.208 0.000 1.073 157 L CA 1.556 56.236 54.840 -0.266 0.000 0.748 157 L CB -0.823 41.220 42.059 -0.027 0.000 0.891 157 L HN 0.344 nan 8.230 nan 0.000 0.431 158 H N -0.639 118.322 119.070 -0.182 0.000 2.421 158 H HA -0.103 4.465 4.556 0.020 0.000 0.298 158 H C 2.599 177.816 175.328 -0.185 0.000 1.087 158 H CA 1.314 57.267 56.048 -0.159 0.000 1.330 158 H CB -0.492 29.236 29.762 -0.056 0.000 1.388 158 H HN 0.405 nan 8.280 nan 0.000 0.526 159 S N 0.398 116.035 115.700 -0.105 0.000 2.419 159 S HA -0.074 4.407 4.470 0.018 0.000 0.233 159 S C 1.821 176.251 174.600 -0.283 0.000 1.016 159 S CA 0.761 58.861 58.200 -0.166 0.000 0.974 159 S CB -0.527 62.574 63.200 -0.164 0.000 0.786 159 S HN 0.360 nan 8.310 nan 0.000 0.492 160 L N 1.163 122.110 121.223 -0.459 0.000 2.611 160 L HA 0.208 4.558 4.340 0.018 0.000 0.229 160 L C -0.126 176.463 176.870 -0.467 0.000 1.137 160 L CA 0.066 54.529 54.840 -0.628 0.000 0.901 160 L CB -0.567 40.786 42.059 -1.176 0.000 1.098 160 L HN 0.160 nan 8.230 nan 0.000 0.456 161 D N 0.362 120.593 120.400 -0.282 0.000 2.945 161 D HA -0.176 4.475 4.640 0.018 0.000 0.225 161 D C -0.083 176.110 176.300 -0.178 0.000 1.158 161 D CA 0.833 54.716 54.000 -0.194 0.000 0.805 161 D CB -1.340 39.364 40.800 -0.159 0.000 1.098 161 D HN 0.287 nan 8.370 nan 0.000 0.426 162 L N 0.987 122.103 121.223 -0.178 0.000 2.257 162 L HA 0.424 4.775 4.340 0.018 0.000 0.290 162 L C 0.873 177.773 176.870 0.050 0.000 1.044 162 L CA -0.511 54.283 54.840 -0.076 0.000 0.810 162 L CB 1.142 43.135 42.059 -0.111 0.000 1.193 162 L HN -0.093 nan 8.230 nan 0.000 0.425 163 I N 3.091 123.684 120.570 0.039 0.000 2.315 163 I HA 0.035 4.216 4.170 0.018 0.000 0.291 163 I C 0.457 176.646 176.117 0.121 0.000 1.006 163 I CA -0.392 60.927 61.300 0.033 0.000 1.265 163 I CB 1.184 39.175 38.000 -0.016 0.000 1.387 163 I HN 0.612 nan 8.210 nan 0.000 0.475 164 Y N 7.133 127.397 120.300 -0.060 0.000 2.184 164 Y HA -0.091 4.469 4.550 0.017 0.000 0.290 164 Y C 1.677 177.483 175.900 -0.157 0.000 1.129 164 Y CA 1.104 59.154 58.100 -0.082 0.000 1.144 164 Y CB 0.082 38.518 38.460 -0.041 0.000 0.995 164 Y HN 0.571 nan 8.280 nan 0.000 0.513 165 R N -0.654 119.721 120.500 -0.209 0.000 3.977 165 R HA -0.237 4.114 4.340 0.018 0.000 0.428 165 R C -0.436 175.680 176.300 -0.306 0.000 1.079 165 R CA 1.201 57.204 56.100 -0.163 0.000 1.269 165 R CB -2.068 28.278 30.300 0.076 0.000 1.856 165 R HN 0.373 nan 8.270 nan 0.000 0.551 166 D N 0.300 120.156 120.400 -0.906 0.000 2.940 166 D HA 0.175 4.826 4.640 0.018 0.000 0.366 166 D C -0.896 175.081 176.300 -0.538 0.000 1.446 166 D CA -0.433 53.134 54.000 -0.722 0.000 0.780 166 D CB 0.363 40.582 40.800 -0.969 0.000 1.206 166 D HN 0.035 nan 8.370 nan 0.000 0.454 167 L N 2.155 123.304 121.223 -0.124 0.000 2.455 167 L HA 0.332 4.683 4.340 0.018 0.000 0.272 167 L C -0.128 176.575 176.870 -0.277 0.000 1.174 167 L CA 0.812 55.742 54.840 0.150 0.000 0.869 167 L CB -0.056 42.254 42.059 0.418 0.000 1.130 167 L HN 0.224 nan 8.230 nan 0.000 0.474 168 K N 2.516 122.753 120.400 -0.272 0.000 2.703 168 K HA 0.322 4.653 4.320 0.018 0.000 0.285 168 K C -2.853 173.680 176.600 -0.111 0.000 1.014 168 K CA -1.272 54.702 56.287 -0.522 0.000 0.858 168 K CB 0.393 32.503 32.500 -0.650 0.000 1.467 168 K HN 0.056 nan 8.250 nan 0.000 0.383 169 P HA -0.163 nan 4.420 nan 0.000 0.219 169 P C 0.357 177.745 177.300 0.146 0.000 1.146 169 P CA 1.366 64.541 63.100 0.125 0.000 0.808 169 P CB 0.152 31.977 31.700 0.208 0.000 0.779 170 E N -0.916 119.348 120.200 0.107 0.000 2.209 170 E HA -0.145 4.216 4.350 0.018 0.000 0.196 170 E C 1.191 177.817 176.600 0.044 0.000 0.993 170 E CA 0.963 57.384 56.400 0.034 0.000 0.819 170 E CB -0.575 29.070 29.700 -0.093 0.000 0.745 170 E HN 0.271 nan 8.360 nan 0.000 0.477 171 N N -0.382 118.340 118.700 0.038 0.000 2.236 171 N HA 0.110 4.861 4.740 0.018 0.000 0.196 171 N C -0.630 174.925 175.510 0.074 0.000 1.114 171 N CA 0.165 53.250 53.050 0.058 0.000 0.859 171 N CB 0.627 39.148 38.487 0.057 0.000 0.982 171 N HN 0.105 nan 8.380 nan 0.000 0.493 172 L N 1.671 122.933 121.223 0.065 0.000 2.277 172 L HA 0.373 4.724 4.340 0.018 0.000 0.284 172 L C -0.413 176.494 176.870 0.063 0.000 1.028 172 L CA -0.430 54.434 54.840 0.040 0.000 0.835 172 L CB 1.286 43.337 42.059 -0.013 0.000 1.215 172 L HN -0.196 nan 8.230 nan 0.000 0.425 173 L N 4.104 125.382 121.223 0.092 0.000 2.357 173 L HA 0.478 4.829 4.340 0.018 0.000 0.273 173 L C 0.146 177.069 176.870 0.088 0.000 1.080 173 L CA -0.488 54.424 54.840 0.121 0.000 0.803 173 L CB 2.150 44.312 42.059 0.173 0.000 1.174 173 L HN 0.402 nan 8.230 nan 0.000 0.443 174 I N 1.969 122.599 120.570 0.099 0.000 2.354 174 I HA 0.183 4.364 4.170 0.018 0.000 0.292 174 I C 0.166 176.312 176.117 0.048 0.000 0.989 174 I CA -0.766 60.583 61.300 0.083 0.000 1.188 174 I CB 1.308 39.380 38.000 0.120 0.000 1.342 174 I HN 0.535 nan 8.210 nan 0.000 0.457 175 D N 4.910 125.337 120.400 0.045 0.000 2.478 175 D HA 0.118 4.769 4.640 0.018 0.000 0.269 175 D C 0.678 176.914 176.300 -0.106 0.000 1.232 175 D CA -0.341 53.645 54.000 -0.023 0.000 1.059 175 D CB 0.663 41.469 40.800 0.010 0.000 1.104 175 D HN 0.448 nan 8.370 nan 0.000 0.566 176 Q N -1.251 118.425 119.800 -0.207 0.000 2.181 176 Q HA -0.170 4.181 4.340 0.018 0.000 0.205 176 Q C 1.678 177.494 176.000 -0.305 0.000 0.980 176 Q CA 1.353 56.910 55.803 -0.409 0.000 0.862 176 Q CB -0.044 28.361 28.738 -0.555 0.000 0.905 176 Q HN 0.550 nan 8.270 nan 0.000 0.429 177 Q N -1.350 118.377 119.800 -0.122 0.000 2.403 177 Q HA 0.074 4.425 4.340 0.018 0.000 0.203 177 Q C 0.771 176.837 176.000 0.111 0.000 0.932 177 Q CA 0.473 56.281 55.803 0.009 0.000 0.945 177 Q CB 0.817 29.611 28.738 0.094 0.000 1.045 177 Q HN 0.537 nan 8.270 nan 0.000 0.511 178 G N 0.351 109.174 108.800 0.039 0.000 2.157 178 G HA2 -0.285 3.686 3.960 0.018 0.000 0.248 178 G HA3 -0.285 3.686 3.960 0.018 0.000 0.248 178 G C -0.308 174.713 174.900 0.201 0.000 0.979 178 G CA -0.140 44.979 45.100 0.031 0.000 0.650 178 G HN 0.275 nan 8.290 nan 0.000 0.529 179 Y N -0.181 120.222 120.300 0.171 0.000 2.354 179 Y HA 0.673 5.234 4.550 0.018 0.000 0.322 179 Y C 1.419 177.368 175.900 0.081 0.000 1.253 179 Y CA -0.926 57.264 58.100 0.150 0.000 1.272 179 Y CB 0.697 39.242 38.460 0.142 0.000 1.255 179 Y HN 0.129 nan 8.280 nan 0.000 0.500 180 I N 2.381 123.023 120.570 0.120 0.000 2.519 180 I HA 0.123 4.304 4.170 0.018 0.000 0.287 180 I C -0.374 175.852 176.117 0.180 0.000 1.047 180 I CA -0.286 61.044 61.300 0.051 0.000 1.381 180 I CB 0.549 38.491 38.000 -0.097 0.000 1.417 180 I HN 0.369 nan 8.210 nan 0.000 0.540 181 Q N 5.398 125.283 119.800 0.140 0.000 2.310 181 Q HA 0.396 4.747 4.340 0.018 0.000 0.270 181 Q C -1.059 175.023 176.000 0.137 0.000 1.025 181 Q CA -0.719 55.184 55.803 0.166 0.000 0.772 181 Q CB 2.726 31.549 28.738 0.141 0.000 1.253 181 Q HN 0.366 nan 8.270 nan 0.000 0.450 182 V N 2.745 122.749 119.914 0.149 0.000 2.583 182 V HA 0.370 4.501 4.120 0.018 0.000 0.287 182 V C 0.682 176.900 176.094 0.206 0.000 1.051 182 V CA 0.030 62.385 62.300 0.091 0.000 1.010 182 V CB 1.160 32.961 31.823 -0.038 0.000 0.988 182 V HN 0.932 nan 8.190 nan 0.000 0.478 183 T N -0.099 114.545 114.554 0.151 0.000 2.888 183 T HA 0.596 4.957 4.350 0.018 0.000 0.288 183 T C -0.842 173.946 174.700 0.146 0.000 1.063 183 T CA -0.639 61.595 62.100 0.223 0.000 1.010 183 T CB 1.763 70.738 68.868 0.179 0.000 1.214 183 T HN 0.569 nan 8.240 nan 0.000 0.533 184 D N -0.081 120.449 120.400 0.217 0.000 3.515 184 D HA -0.133 4.518 4.640 0.018 0.000 0.247 184 D C -0.858 175.438 176.300 -0.006 0.000 1.084 184 D CA 0.488 54.556 54.000 0.113 0.000 1.030 184 D CB -1.496 39.319 40.800 0.026 0.000 0.946 184 D HN 0.565 nan 8.370 nan 0.000 0.420 185 F N -0.065 119.963 119.950 0.130 0.000 2.873 185 F HA 0.320 4.858 4.527 0.018 0.000 0.289 185 F C 2.144 177.945 175.800 0.001 0.000 1.206 185 F CA 0.133 58.206 58.000 0.121 0.000 1.401 185 F CB 0.449 39.559 39.000 0.183 0.000 0.996 185 F HN 0.332 nan 8.300 nan 0.000 0.511 186 G N -0.144 108.645 108.800 -0.019 0.000 2.559 186 G HA2 -0.179 3.792 3.960 0.018 0.000 0.216 186 G HA3 -0.179 3.792 3.960 0.018 0.000 0.216 186 G C 0.771 175.693 174.900 0.038 0.000 1.126 186 G CA 0.572 45.718 45.100 0.078 0.000 0.778 186 G HN 0.507 nan 8.290 nan 0.000 0.543 187 F N -1.830 118.008 119.950 -0.188 0.000 2.790 187 F HA 0.744 5.281 4.527 0.017 0.000 0.347 187 F C 0.570 176.287 175.800 -0.139 0.000 1.252 187 F CA -1.656 56.051 58.000 -0.488 0.000 1.109 187 F CB -0.484 38.028 39.000 -0.813 0.000 1.205 187 F HN 0.100 nan 8.300 nan 0.000 0.510 188 A N 1.818 124.599 122.820 -0.064 0.000 2.466 188 A HA 0.457 4.788 4.320 0.018 0.000 0.238 188 A C 0.109 177.829 177.584 0.227 0.000 1.074 188 A CA -0.031 52.083 52.037 0.129 0.000 0.774 188 A CB 0.447 19.670 19.000 0.372 0.000 1.015 188 A HN 0.541 nan 8.150 nan 0.000 0.498 189 K N 0.777 121.296 120.400 0.199 0.000 2.482 189 K HA 0.382 4.713 4.320 0.018 0.000 0.251 189 K C -0.659 176.015 176.600 0.124 0.000 0.936 189 K CA -0.584 55.823 56.287 0.199 0.000 0.791 189 K CB 1.408 34.014 32.500 0.176 0.000 1.213 189 K HN 0.745 nan 8.250 nan 0.000 0.428 190 R N 3.808 124.395 120.500 0.145 0.000 2.235 190 R HA 0.297 4.648 4.340 0.018 0.000 0.338 190 R C -1.174 175.154 176.300 0.048 0.000 1.087 190 R CA -0.354 55.765 56.100 0.032 0.000 0.948 190 R CB 0.269 30.544 30.300 -0.042 0.000 1.099 190 R HN 0.362 nan 8.270 nan 0.000 0.483 191 V N 2.108 122.014 119.914 -0.015 0.000 2.808 191 V HA 0.270 4.401 4.120 0.018 0.000 0.308 191 V C 0.494 176.550 176.094 -0.064 0.000 1.099 191 V CA -1.144 61.143 62.300 -0.022 0.000 0.920 191 V CB 2.079 33.870 31.823 -0.053 0.000 1.014 191 V HN 0.673 nan 8.190 nan 0.000 0.425 192 K N 1.996 122.368 120.400 -0.046 0.000 2.062 192 K HA 0.139 4.470 4.320 0.018 0.000 0.205 192 K C 1.394 177.948 176.600 -0.077 0.000 1.051 192 K CA 1.589 57.841 56.287 -0.058 0.000 0.941 192 K CB 0.068 32.550 32.500 -0.030 0.000 0.719 192 K HN 0.918 nan 8.250 nan 0.000 0.440 193 G N 0.386 109.138 108.800 -0.080 0.000 3.345 193 G HA2 0.243 4.214 3.960 0.018 0.000 0.202 193 G HA3 0.243 4.214 3.960 0.018 0.000 0.202 193 G C -0.337 174.440 174.900 -0.205 0.000 1.740 193 G CA -0.397 44.638 45.100 -0.108 0.000 0.806 193 G HN 0.004 nan 8.290 nan 0.000 0.718 194 R N -0.859 119.465 120.500 -0.294 0.000 2.674 194 R HA 0.676 5.027 4.340 0.018 0.000 0.266 194 R C -0.866 174.904 176.300 -0.883 0.000 1.016 194 R CA -0.342 55.384 56.100 -0.623 0.000 1.062 194 R CB 1.772 31.626 30.300 -0.743 0.000 1.142 194 R HN 0.442 nan 8.270 nan 0.000 0.517 195 T N -0.457 113.363 114.554 -1.224 0.000 2.812 195 T HA 0.569 4.930 4.350 0.018 0.000 0.294 195 T C -1.421 172.464 174.700 -1.359 0.000 1.159 195 T CA -0.621 60.855 62.100 -1.041 0.000 1.008 195 T CB 1.043 69.590 68.868 -0.535 0.000 1.289 195 T HN 0.455 nan 8.240 nan 0.000 0.514 199 C N 2.678 121.929 119.300 -0.081 0.000 3.170 199 C HA 1.059 5.530 4.460 0.018 0.000 0.319 199 C C 0.533 175.440 174.990 -0.138 0.000 1.260 199 C CA -0.204 58.679 59.018 -0.224 0.000 1.374 199 C CB 1.069 28.700 27.740 -0.182 0.000 1.739 199 C HN 1.533 nan 8.230 nan 0.000 0.479 200 G N 1.362 110.048 108.800 -0.189 0.000 2.316 200 G HA2 0.323 4.294 3.960 0.018 0.000 0.349 200 G HA3 0.323 4.294 3.960 0.018 0.000 0.349 200 G C -1.094 173.862 174.900 0.093 0.000 1.274 200 G CA -0.418 44.755 45.100 0.122 0.000 1.018 200 G HN 0.791 nan 8.290 nan 0.000 0.486 201 T N 2.511 117.168 114.554 0.173 0.000 2.797 201 T HA 0.588 4.948 4.350 0.018 0.000 0.279 201 T C -1.338 173.524 174.700 0.271 0.000 0.991 201 T CA -0.700 61.514 62.100 0.191 0.000 0.979 201 T CB 2.195 71.167 68.868 0.174 0.000 0.943 201 T HN 0.282 nan 8.240 nan 0.000 0.444 202 P HA -0.169 nan 4.420 nan 0.000 0.217 202 P C 1.174 178.672 177.300 0.330 0.000 1.162 202 P CA 1.242 64.551 63.100 0.348 0.000 0.901 202 P CB 0.250 32.061 31.700 0.185 0.000 0.793 203 E N -2.482 117.908 120.200 0.316 0.000 2.265 203 E HA -0.160 4.201 4.350 0.018 0.000 0.196 203 E C 1.253 177.966 176.600 0.188 0.000 0.996 203 E CA 1.010 57.571 56.400 0.269 0.000 0.832 203 E CB -0.649 29.206 29.700 0.259 0.000 0.756 203 E HN 0.462 nan 8.360 nan 0.000 0.491 204 Y N -0.452 120.016 120.300 0.280 0.000 2.458 204 Y HA 0.234 4.795 4.550 0.018 0.000 0.256 204 Y C 0.217 176.300 175.900 0.306 0.000 1.159 204 Y CA -0.254 58.034 58.100 0.314 0.000 1.261 204 Y CB 0.346 38.949 38.460 0.237 0.000 1.119 204 Y HN -0.109 nan 8.280 nan 0.000 0.524 205 L N 0.853 122.236 121.223 0.267 0.000 2.367 205 L HA 0.381 4.732 4.340 0.018 0.000 0.275 205 L C 0.682 177.381 176.870 -0.285 0.000 1.129 205 L CA -0.744 54.095 54.840 -0.001 0.000 0.839 205 L CB 0.573 42.577 42.059 -0.091 0.000 1.133 205 L HN 0.070 nan 8.230 nan 0.000 0.453 206 A N 5.510 127.973 122.820 -0.596 0.000 2.386 206 A HA 0.351 4.682 4.320 0.018 0.000 0.248 206 A C -1.553 175.472 177.584 -0.932 0.000 1.082 206 A CA -1.166 50.096 52.037 -1.291 0.000 0.789 206 A CB 0.060 18.574 19.000 -0.811 0.000 1.025 206 A HN 0.605 nan 8.150 nan 0.000 0.490 207 P HA -0.200 nan 4.420 nan 0.000 0.218 207 P C 1.197 178.245 177.300 -0.421 0.000 1.148 207 P CA 1.662 64.395 63.100 -0.610 0.000 0.822 207 P CB 0.081 31.458 31.700 -0.538 0.000 0.784 208 E N 0.057 120.021 120.200 -0.393 0.000 2.208 208 E HA -0.109 4.252 4.350 0.018 0.000 0.193 208 E C 1.931 178.380 176.600 -0.251 0.000 0.988 208 E CA 0.943 57.198 56.400 -0.241 0.000 0.828 208 E CB -1.067 28.543 29.700 -0.151 0.000 0.763 208 E HN 0.290 nan 8.360 nan 0.000 0.478 209 I N 1.070 121.373 120.570 -0.445 0.000 2.163 209 I HA -0.217 3.964 4.170 0.018 0.000 0.240 209 I C 2.709 178.630 176.117 -0.326 0.000 1.081 209 I CA 0.973 61.984 61.300 -0.481 0.000 1.353 209 I CB -0.335 37.253 38.000 -0.688 0.000 1.054 209 I HN -0.024 nan 8.210 nan 0.000 0.407 210 I N 0.775 121.110 120.570 -0.391 0.000 2.208 210 I HA -0.287 3.894 4.170 0.018 0.000 0.245 210 I C 2.130 178.091 176.117 -0.260 0.000 1.097 210 I CA 1.547 62.598 61.300 -0.414 0.000 1.363 210 I CB -0.190 37.538 38.000 -0.453 0.000 1.051 210 I HN 0.205 nan 8.210 nan 0.000 0.413 211 L N -0.017 121.085 121.223 -0.202 0.000 2.610 211 L HA 0.042 4.393 4.340 0.018 0.000 0.232 211 L C 0.790 177.625 176.870 -0.058 0.000 1.149 211 L CA 0.060 54.828 54.840 -0.119 0.000 0.872 211 L CB -0.302 41.691 42.059 -0.111 0.000 0.992 211 L HN 0.202 nan 8.230 nan 0.000 0.447 212 S N -0.208 115.467 115.700 -0.042 0.000 3.748 212 S HA -0.162 4.319 4.470 0.018 0.000 0.329 212 S C 0.276 174.943 174.600 0.112 0.000 1.104 212 S CA 0.852 59.077 58.200 0.041 0.000 0.954 212 S CB -1.160 62.053 63.200 0.023 0.000 0.910 212 S HN 0.491 nan 8.310 nan 0.000 0.494 213 K N 0.567 121.029 120.400 0.104 0.000 2.132 213 K HA 0.604 4.935 4.320 0.018 0.000 0.241 213 K C 1.003 177.699 176.600 0.161 0.000 1.000 213 K CA -0.321 56.049 56.287 0.139 0.000 0.911 213 K CB 0.605 33.136 32.500 0.052 0.000 1.093 213 K HN 0.217 nan 8.250 nan 0.000 0.460 214 G N 0.551 109.396 108.800 0.075 0.000 2.491 214 G HA2 0.312 4.283 3.960 0.018 0.000 0.242 214 G HA3 0.312 4.283 3.960 0.018 0.000 0.242 214 G C -0.981 173.763 174.900 -0.260 0.000 1.266 214 G CA 0.067 44.871 45.100 -0.493 0.000 0.844 214 G HN 0.608 nan 8.290 nan 0.000 0.571 215 Y N -0.020 119.969 120.300 -0.519 0.000 2.655 215 Y HA 0.705 5.262 4.550 0.012 0.000 0.336 215 Y C -0.502 175.206 175.900 -0.319 0.000 1.154 215 Y CA -1.564 56.344 58.100 -0.320 0.000 1.055 215 Y CB 1.391 39.704 38.460 -0.244 0.000 1.295 215 Y HN 0.675 nan 8.280 nan 0.000 0.465 216 N N -0.035 118.653 118.700 -0.021 0.000 3.343 216 N HA 0.210 4.961 4.740 0.018 0.000 0.330 216 N C -0.028 175.448 175.510 -0.058 0.000 1.560 216 N CA -0.535 52.446 53.050 -0.115 0.000 0.752 216 N CB 0.892 39.302 38.487 -0.128 0.000 1.863 216 N HN 0.865 nan 8.380 nan 0.000 0.636 217 K N -1.297 118.985 120.400 -0.197 0.000 2.360 217 K HA 0.020 4.351 4.320 0.018 0.000 0.201 217 K C 1.449 177.885 176.600 -0.273 0.000 1.046 217 K CA 1.291 57.331 56.287 -0.412 0.000 0.940 217 K CB -0.448 31.537 32.500 -0.858 0.000 0.748 217 K HN 0.455 nan 8.250 nan 0.000 0.465 218 A N 2.113 124.931 122.820 -0.004 0.000 2.076 218 A HA -0.108 4.223 4.320 0.018 0.000 0.220 218 A C 2.388 180.091 177.584 0.198 0.000 1.160 218 A CA 1.519 53.690 52.037 0.223 0.000 0.653 218 A CB -0.776 18.353 19.000 0.215 0.000 0.801 218 A HN 0.348 nan 8.150 nan 0.000 0.455 219 V N -2.147 117.809 119.914 0.069 0.000 2.490 219 V HA -0.205 3.926 4.120 0.018 0.000 0.250 219 V C 1.650 177.803 176.094 0.099 0.000 1.061 219 V CA 2.369 64.702 62.300 0.055 0.000 1.064 219 V CB -0.761 31.001 31.823 -0.101 0.000 0.670 219 V HN 0.395 nan 8.190 nan 0.000 0.461 220 D N -0.140 120.196 120.400 -0.108 0.000 2.178 220 D HA -0.117 4.534 4.640 0.018 0.000 0.202 220 D C 1.811 178.080 176.300 -0.051 0.000 0.974 220 D CA 1.724 55.527 54.000 -0.329 0.000 0.841 220 D CB -0.294 39.828 40.800 -1.130 0.000 0.953 220 D HN 0.745 nan 8.370 nan 0.000 0.478 221 W N 0.407 121.858 121.300 0.251 0.000 2.418 221 W HA -0.061 4.607 4.660 0.014 0.000 0.292 221 W C 2.382 179.106 176.519 0.343 0.000 1.213 221 W CA -0.372 57.176 57.345 0.339 0.000 1.283 221 W CB -0.399 29.238 29.460 0.295 0.000 1.119 221 W HN 0.043 nan 8.180 nan 0.000 0.542 222 W N 1.575 123.092 121.300 0.363 0.000 2.335 222 W HA -0.261 4.410 4.660 0.018 0.000 0.311 222 W C 2.047 178.730 176.519 0.273 0.000 1.213 222 W CA 2.606 60.106 57.345 0.259 0.000 1.274 222 W CB -0.923 28.630 29.460 0.154 0.000 1.148 222 W HN -0.086 nan 8.180 nan 0.000 0.498 223 A N 0.847 124.000 122.820 0.556 0.000 1.972 223 A HA -0.202 4.128 4.320 0.018 0.000 0.219 223 A C 1.976 179.847 177.584 0.477 0.000 1.169 223 A CA 1.701 54.064 52.037 0.543 0.000 0.635 223 A CB -1.118 18.209 19.000 0.545 0.000 0.810 223 A HN 0.354 nan 8.150 nan 0.000 0.446 224 L N 0.183 121.703 121.223 0.495 0.000 2.046 224 L HA -0.034 4.317 4.340 0.018 0.000 0.208 224 L C 2.345 179.396 176.870 0.302 0.000 1.077 224 L CA 2.287 57.408 54.840 0.469 0.000 0.747 224 L CB -1.036 41.401 42.059 0.630 0.000 0.896 224 L HN 0.285 nan 8.230 nan 0.000 0.432 225 G N -1.069 107.840 108.800 0.182 0.000 2.440 225 G HA2 -0.204 3.766 3.960 0.018 0.000 0.218 225 G HA3 -0.204 3.766 3.960 0.018 0.000 0.218 225 G C 1.501 176.380 174.900 -0.034 0.000 1.154 225 G CA 1.113 46.213 45.100 -0.001 0.000 0.767 225 G HN 0.347 nan 8.290 nan 0.000 0.552 226 V N 0.626 120.489 119.914 -0.086 0.000 2.358 226 V HA -0.117 4.014 4.120 0.018 0.000 0.246 226 V C 2.661 178.785 176.094 0.050 0.000 1.047 226 V CA 1.599 63.797 62.300 -0.170 0.000 1.035 226 V CB -0.475 31.083 31.823 -0.442 0.000 0.658 226 V HN 0.347 nan 8.190 nan 0.000 0.452 227 L N -0.158 121.254 121.223 0.315 0.000 2.046 227 L HA -0.109 4.241 4.340 0.018 0.000 0.208 227 L C 2.174 179.202 176.870 0.262 0.000 1.077 227 L CA 1.865 56.958 54.840 0.421 0.000 0.747 227 L CB -0.401 41.915 42.059 0.428 0.000 0.896 227 L HN 0.204 nan 8.230 nan 0.000 0.432 228 I N -1.829 118.859 120.570 0.197 0.000 2.179 228 I HA -0.324 3.857 4.170 0.018 0.000 0.242 228 I C 2.360 178.494 176.117 0.028 0.000 1.088 228 I CA 1.462 62.816 61.300 0.090 0.000 1.357 228 I CB -0.510 37.461 38.000 -0.049 0.000 1.051 228 I HN 0.314 nan 8.210 nan 0.000 0.409 229 Y N 1.748 122.019 120.300 -0.049 0.000 2.114 229 Y HA -0.343 4.218 4.550 0.019 0.000 0.282 229 Y C 2.612 178.530 175.900 0.030 0.000 1.165 229 Y CA 2.226 60.351 58.100 0.042 0.000 1.148 229 Y CB -0.363 38.110 38.460 0.021 0.000 0.972 229 Y HN 0.187 nan 8.280 nan 0.000 0.504 230 E N -0.566 119.803 120.200 0.282 0.000 2.110 230 E HA -0.229 4.131 4.350 0.018 0.000 0.193 230 E C 2.194 178.783 176.600 -0.018 0.000 0.988 230 E CA 1.484 57.976 56.400 0.154 0.000 0.804 230 E CB -0.196 29.620 29.700 0.193 0.000 0.745 230 E HN 0.544 nan 8.360 nan 0.000 0.458 231 M N -0.069 119.534 119.600 0.005 0.000 2.117 231 M HA -0.129 4.361 4.480 0.018 0.000 0.262 231 M C 2.391 178.608 176.300 -0.139 0.000 1.065 231 M CA 1.569 56.801 55.300 -0.114 0.000 1.114 231 M CB -0.076 32.641 32.600 0.195 0.000 1.361 231 M HN 0.200 nan 8.290 nan 0.000 0.408 232 A N -0.368 122.412 122.820 -0.066 0.000 1.975 232 A HA 0.196 4.527 4.320 0.018 0.000 0.215 232 A C 2.203 179.856 177.584 0.115 0.000 1.170 232 A CA 1.449 53.449 52.037 -0.061 0.000 0.656 232 A CB -0.488 18.260 19.000 -0.420 0.000 0.821 232 A HN 0.469 nan 8.150 nan 0.000 0.449 233 A N -2.291 120.523 122.820 -0.010 0.000 1.997 233 A HA 0.430 4.761 4.320 0.018 0.000 0.212 233 A C 1.921 179.241 177.584 -0.440 0.000 1.178 233 A CA 1.336 53.202 52.037 -0.286 0.000 0.698 233 A CB -0.460 17.982 19.000 -0.929 0.000 0.842 233 A HN 1.754 nan 8.150 nan 0.000 0.458 234 G N -2.322 106.276 108.800 -0.336 0.000 2.195 234 G HA2 -0.238 3.732 3.960 0.018 0.000 0.246 234 G HA3 -0.238 3.732 3.960 0.018 0.000 0.246 234 G C 0.062 174.898 174.900 -0.107 0.000 0.984 234 G CA 0.609 45.564 45.100 -0.241 0.000 0.633 234 G HN 1.518 nan 8.290 nan 0.000 0.525 235 Y N -1.525 118.796 120.300 0.034 0.000 2.571 235 Y HA 0.819 5.380 4.550 0.017 0.000 0.341 235 Y C -2.842 173.185 175.900 0.211 0.000 1.076 235 Y CA -3.054 55.065 58.100 0.032 0.000 1.029 235 Y CB 0.846 39.264 38.460 -0.070 0.000 1.308 235 Y HN 0.075 nan 8.280 nan 0.000 0.461 236 P HA 0.216 nan 4.420 nan 0.000 0.276 236 P C -2.272 174.992 177.300 -0.060 0.000 1.261 236 P CA -1.803 61.383 63.100 0.143 0.000 0.800 236 P CB 1.414 33.163 31.700 0.082 0.000 1.066 237 P HA -0.011 nan 4.420 nan 0.000 0.221 237 P C -0.267 176.306 177.300 -1.212 0.000 1.150 237 P CA 1.402 63.556 63.100 -1.577 0.000 0.800 237 P CB 0.048 30.501 31.700 -2.077 0.000 0.787 238 F N 1.051 120.876 119.950 -0.207 0.000 2.553 238 F HA 0.461 5.000 4.527 0.021 0.000 0.335 238 F C -0.017 175.775 175.800 -0.014 0.000 1.148 238 F CA -1.301 56.595 58.000 -0.172 0.000 0.963 238 F CB 1.013 39.965 39.000 -0.080 0.000 1.217 238 F HN -0.201 nan 8.300 nan 0.000 0.441 239 F N 0.628 120.621 119.950 0.072 0.000 2.645 239 F HA 1.015 5.553 4.527 0.019 0.000 0.310 239 F C -0.891 174.913 175.800 0.007 0.000 1.102 239 F CA -1.645 56.378 58.000 0.038 0.000 0.952 239 F CB 1.433 40.447 39.000 0.022 0.000 1.326 239 F HN 0.681 nan 8.300 nan 0.000 0.456 240 A N 1.077 124.042 122.820 0.243 0.000 2.515 240 A HA 0.499 4.830 4.320 0.018 0.000 0.292 240 A C -0.628 177.019 177.584 0.105 0.000 1.065 240 A CA -0.512 51.597 52.037 0.120 0.000 0.641 240 A CB 0.485 19.481 19.000 -0.006 0.000 1.306 240 A HN 0.673 nan 8.150 nan 0.000 0.441 241 D N 0.206 120.638 120.400 0.054 0.000 2.178 241 D HA 0.029 4.680 4.640 0.018 0.000 0.201 241 D C 0.360 176.662 176.300 0.003 0.000 0.980 241 D CA 1.752 55.772 54.000 0.032 0.000 0.842 241 D CB 0.159 40.968 40.800 0.015 0.000 0.948 241 D HN 0.501 nan 8.370 nan 0.000 0.472 242 Q N -1.328 118.454 119.800 -0.030 0.000 2.372 242 Q HA 0.267 4.618 4.340 0.018 0.000 0.273 242 Q C -2.011 173.896 176.000 -0.154 0.000 1.078 242 Q CA -1.839 53.923 55.803 -0.069 0.000 0.806 242 Q CB 2.769 31.471 28.738 -0.061 0.000 1.332 242 Q HN -0.210 nan 8.270 nan 0.000 0.435 243 P HA -0.242 nan 4.420 nan 0.000 0.216 243 P C 1.088 177.884 177.300 -0.841 0.000 1.154 243 P CA 1.283 64.060 63.100 -0.538 0.000 0.865 243 P CB 0.180 31.636 31.700 -0.406 0.000 0.789 244 I N -0.739 119.578 120.570 -0.421 0.000 2.194 244 I HA -0.344 3.836 4.170 0.018 0.000 0.246 244 I C 2.095 178.107 176.117 -0.174 0.000 1.093 244 I CA 1.810 62.977 61.300 -0.221 0.000 1.355 244 I CB -0.254 37.715 38.000 -0.052 0.000 1.046 244 I HN -0.036 nan 8.210 nan 0.000 0.413 245 Q N 0.221 119.925 119.800 -0.160 0.000 2.172 245 Q HA -0.122 4.229 4.340 0.018 0.000 0.200 245 Q C 2.241 178.177 176.000 -0.107 0.000 0.964 245 Q CA 1.572 57.315 55.803 -0.101 0.000 0.855 245 Q CB -0.075 28.620 28.738 -0.072 0.000 0.918 245 Q HN 0.587 nan 8.270 nan 0.000 0.444 246 I N -0.186 120.280 120.570 -0.174 0.000 2.226 246 I HA -0.281 3.900 4.170 0.018 0.000 0.245 246 I C 1.699 177.794 176.117 -0.037 0.000 1.100 246 I CA 1.086 62.326 61.300 -0.100 0.000 1.374 246 I CB -0.307 37.624 38.000 -0.115 0.000 1.057 246 I HN 0.192 nan 8.210 nan 0.000 0.413 247 Y N 1.338 121.606 120.300 -0.053 0.000 2.224 247 Y HA -0.213 4.349 4.550 0.020 0.000 0.289 247 Y C 2.518 178.340 175.900 -0.130 0.000 1.146 247 Y CA 0.765 58.803 58.100 -0.103 0.000 1.182 247 Y CB -1.158 37.252 38.460 -0.084 0.000 0.983 247 Y HN 0.270 nan 8.280 nan 0.000 0.524 248 E N 0.255 120.479 120.200 0.041 0.000 2.085 248 E HA -0.210 4.151 4.350 0.018 0.000 0.194 248 E C 2.058 178.621 176.600 -0.062 0.000 0.994 248 E CA 1.449 57.839 56.400 -0.017 0.000 0.801 248 E CB -0.166 29.521 29.700 -0.021 0.000 0.743 248 E HN 0.474 nan 8.360 nan 0.000 0.453 249 K N 0.453 120.813 120.400 -0.068 0.000 2.057 249 K HA -0.095 4.236 4.320 0.018 0.000 0.206 249 K C 2.181 178.601 176.600 -0.301 0.000 1.050 249 K CA 0.968 57.212 56.287 -0.072 0.000 0.935 249 K CB -0.113 32.414 32.500 0.045 0.000 0.715 249 K HN 0.096 nan 8.250 nan 0.000 0.439 250 I N 1.177 121.447 120.570 -0.499 0.000 2.163 250 I HA -0.279 3.902 4.170 0.018 0.000 0.243 250 I C 2.313 178.157 176.117 -0.456 0.000 1.085 250 I CA 1.313 62.112 61.300 -0.835 0.000 1.347 250 I CB -0.445 37.268 38.000 -0.479 0.000 1.044 250 I HN 0.032 nan 8.210 nan 0.000 0.408 251 V N -3.033 116.718 119.914 -0.272 0.000 2.809 251 V HA -0.105 4.026 4.120 0.018 0.000 0.256 251 V C 2.250 178.272 176.094 -0.120 0.000 1.080 251 V CA 1.598 63.781 62.300 -0.195 0.000 1.102 251 V CB -0.594 31.140 31.823 -0.148 0.000 0.705 251 V HN 0.276 nan 8.190 nan 0.000 0.475 252 S N 1.023 116.660 115.700 -0.104 0.000 2.419 252 S HA 0.109 4.590 4.470 0.018 0.000 0.233 252 S C 1.789 176.384 174.600 -0.009 0.000 1.016 252 S CA 1.404 59.577 58.200 -0.046 0.000 0.974 252 S CB -0.580 62.602 63.200 -0.031 0.000 0.786 252 S HN 1.522 nan 8.310 nan 0.000 0.492 253 G N 1.171 109.977 108.800 0.011 0.000 2.136 253 G HA2 -0.251 3.720 3.960 0.018 0.000 0.242 253 G HA3 -0.251 3.720 3.960 0.018 0.000 0.242 253 G C -0.202 174.764 174.900 0.110 0.000 0.989 253 G CA -0.005 45.148 45.100 0.089 0.000 0.682 253 G HN 0.470 nan 8.290 nan 0.000 0.522 254 K N 0.057 120.531 120.400 0.123 0.000 2.425 254 K HA 0.611 4.942 4.320 0.018 0.000 0.259 254 K C -0.761 175.885 176.600 0.077 0.000 0.978 254 K CA -0.679 55.650 56.287 0.070 0.000 0.883 254 K CB 2.792 35.306 32.500 0.022 0.000 1.110 254 K HN 0.222 nan 8.250 nan 0.000 0.436 255 V N 3.976 123.832 119.914 -0.096 0.000 2.604 255 V HA 0.495 4.626 4.120 0.018 0.000 0.305 255 V C -1.083 174.668 176.094 -0.572 0.000 1.043 255 V CA -0.764 61.302 62.300 -0.391 0.000 0.888 255 V CB 1.666 33.171 31.823 -0.530 0.000 0.995 255 V HN 0.706 nan 8.190 nan 0.000 0.429 256 R N 4.674 124.834 120.500 -0.566 0.000 2.589 256 R HA 0.650 5.001 4.340 0.018 0.000 0.293 256 R C -1.668 174.308 176.300 -0.540 0.000 0.963 256 R CA -0.366 55.447 56.100 -0.478 0.000 0.905 256 R CB 2.013 32.172 30.300 -0.235 0.000 1.144 256 R HN 0.627 nan 8.270 nan 0.000 0.459 257 F N 1.736 121.604 119.950 -0.137 0.000 2.508 257 F HA 0.427 4.964 4.527 0.016 0.000 0.325 257 F C -1.678 173.792 175.800 -0.550 0.000 1.090 257 F CA -2.785 54.956 58.000 -0.432 0.000 0.945 257 F CB 0.871 39.655 39.000 -0.361 0.000 1.156 257 F HN 0.283 nan 8.300 nan 0.000 0.463 258 P HA 0.056 nan 4.420 nan 0.000 0.267 258 P C 0.690 177.729 177.300 -0.434 0.000 1.200 258 P CA 0.039 62.789 63.100 -0.584 0.000 0.772 258 P CB 0.638 31.748 31.700 -0.984 0.000 0.855 259 S N 1.430 117.027 115.700 -0.171 0.000 2.420 259 S HA -0.269 4.212 4.470 0.018 0.000 0.237 259 S C 1.528 176.126 174.600 -0.004 0.000 1.023 259 S CA 1.696 59.866 58.200 -0.050 0.000 0.991 259 S CB -1.414 61.798 63.200 0.020 0.000 0.792 259 S HN 0.741 nan 8.310 nan 0.000 0.488 260 H N -1.022 118.070 119.070 0.036 0.000 2.551 260 H HA 0.373 4.940 4.556 0.019 0.000 0.266 260 H C 0.004 175.449 175.328 0.194 0.000 0.977 260 H CA -0.385 55.719 56.048 0.092 0.000 1.163 260 H CB -0.594 29.217 29.762 0.082 0.000 1.381 260 H HN 0.269 nan 8.280 nan 0.000 0.581 261 F N 3.056 122.791 119.950 -0.359 0.000 2.572 261 F HA 0.086 4.623 4.527 0.017 0.000 0.370 261 F C 1.104 176.801 175.800 -0.171 0.000 1.103 261 F CA -0.696 57.134 58.000 -0.284 0.000 1.286 261 F CB 0.331 39.081 39.000 -0.417 0.000 1.105 261 F HN 0.316 nan 8.300 nan 0.000 0.583 262 S N 1.411 117.108 115.700 -0.007 0.000 2.589 262 S HA 0.093 4.573 4.470 0.018 0.000 0.265 262 S C 1.202 175.761 174.600 -0.068 0.000 1.342 262 S CA -0.305 57.891 58.200 -0.006 0.000 1.005 262 S CB 0.942 64.170 63.200 0.045 0.000 0.909 262 S HN 0.544 nan 8.310 nan 0.000 0.555 263 S N 0.981 116.662 115.700 -0.033 0.000 2.382 263 S HA -0.103 4.378 4.470 0.018 0.000 0.228 263 S C 1.312 175.878 174.600 -0.056 0.000 1.027 263 S CA 1.328 59.497 58.200 -0.052 0.000 0.991 263 S CB -0.582 62.610 63.200 -0.013 0.000 0.823 263 S HN 0.778 nan 8.310 nan 0.000 0.469 264 D N 1.116 121.527 120.400 0.019 0.000 2.144 264 D HA -0.025 4.626 4.640 0.018 0.000 0.200 264 D C 1.887 178.136 176.300 -0.085 0.000 0.978 264 D CA 0.496 54.570 54.000 0.123 0.000 0.833 264 D CB -0.381 40.584 40.800 0.275 0.000 0.961 264 D HN 0.236 nan 8.370 nan 0.000 0.470 265 L N 1.342 122.369 121.223 -0.328 0.000 2.056 265 L HA -0.112 4.239 4.340 0.018 0.000 0.207 265 L C 1.862 178.288 176.870 -0.740 0.000 1.078 265 L CA 1.747 56.029 54.840 -0.930 0.000 0.749 265 L CB -0.296 41.136 42.059 -1.045 0.000 0.901 265 L HN -0.165 nan 8.230 nan 0.000 0.433 266 K N -0.532 119.505 120.400 -0.605 0.000 2.057 266 K HA -0.230 4.101 4.320 0.018 0.000 0.207 266 K C 1.865 178.165 176.600 -0.500 0.000 1.049 266 K CA 1.762 57.548 56.287 -0.834 0.000 0.931 266 K CB -0.327 31.698 32.500 -0.792 0.000 0.714 266 K HN 0.459 nan 8.250 nan 0.000 0.440 267 D N 0.778 121.017 120.400 -0.269 0.000 2.117 267 D HA -0.164 4.487 4.640 0.018 0.000 0.198 267 D C 1.848 178.053 176.300 -0.158 0.000 0.982 267 D CA 0.570 54.511 54.000 -0.100 0.000 0.828 267 D CB 0.073 40.921 40.800 0.080 0.000 0.967 267 D HN -0.011 nan 8.370 nan 0.000 0.464 268 L N 0.286 121.276 121.223 -0.389 0.000 2.012 268 L HA -0.090 4.260 4.340 0.018 0.000 0.210 268 L C 2.048 178.696 176.870 -0.370 0.000 1.073 268 L CA 1.610 56.074 54.840 -0.627 0.000 0.748 268 L CB -0.600 40.920 42.059 -0.898 0.000 0.891 268 L HN 0.209 nan 8.230 nan 0.000 0.431 269 L N -0.971 120.047 121.223 -0.342 0.000 2.093 269 L HA -0.177 4.174 4.340 0.018 0.000 0.208 269 L C 2.737 179.585 176.870 -0.037 0.000 1.085 269 L CA 1.151 55.903 54.840 -0.146 0.000 0.755 269 L CB -0.531 41.533 42.059 0.009 0.000 0.904 269 L HN 0.241 nan 8.230 nan 0.000 0.435 270 R N 0.162 120.652 120.500 -0.018 0.000 2.120 270 R HA -0.144 4.206 4.340 0.018 0.000 0.234 270 R C 1.789 178.045 176.300 -0.073 0.000 1.123 270 R CA 1.639 57.760 56.100 0.035 0.000 0.975 270 R CB -0.343 29.984 30.300 0.044 0.000 0.866 270 R HN 0.474 nan 8.270 nan 0.000 0.446 271 N N -0.186 118.379 118.700 -0.226 0.000 2.416 271 N HA 0.017 4.768 4.740 0.018 0.000 0.177 271 N C 1.433 176.849 175.510 -0.157 0.000 1.036 271 N CA 0.440 53.261 53.050 -0.381 0.000 0.901 271 N CB 0.237 38.034 38.487 -1.151 0.000 0.976 271 N HN 0.096 nan 8.380 nan 0.000 0.444 272 L N -0.020 121.155 121.223 -0.079 0.000 2.127 272 L HA 0.097 4.448 4.340 0.018 0.000 0.203 272 L C 0.733 177.594 176.870 -0.016 0.000 1.080 272 L CA 0.618 55.492 54.840 0.057 0.000 0.768 272 L CB -0.067 42.032 42.059 0.067 0.000 0.924 272 L HN 0.141 nan 8.230 nan 0.000 0.444 273 L N 1.132 122.232 121.223 -0.205 0.000 2.955 273 L HA 0.102 4.453 4.340 0.018 0.000 0.238 273 L C 0.144 177.016 176.870 0.005 0.000 1.359 273 L CA -0.306 54.207 54.840 -0.546 0.000 1.214 273 L CB -0.412 41.345 42.059 -0.504 0.000 1.600 273 L HN 0.187 nan 8.230 nan 0.000 0.442 274 Q N -0.032 119.913 119.800 0.241 0.000 2.322 274 Q HA 0.157 4.508 4.340 0.018 0.000 0.256 274 Q C 0.555 176.814 176.000 0.432 0.000 0.960 274 Q CA -0.022 55.950 55.803 0.281 0.000 0.934 274 Q CB 1.784 30.629 28.738 0.178 0.000 1.200 274 Q HN 0.158 nan 8.270 nan 0.000 0.435 275 V N 2.736 122.853 119.914 0.339 0.000 2.515 275 V HA -0.096 4.035 4.120 0.018 0.000 0.250 275 V C 0.643 176.787 176.094 0.084 0.000 1.058 275 V CA 1.642 64.056 62.300 0.191 0.000 1.064 275 V CB -0.360 31.521 31.823 0.097 0.000 0.675 275 V HN 0.821 nan 8.190 nan 0.000 0.461 276 D N 1.124 121.584 120.400 0.101 0.000 2.374 276 D HA 0.097 4.748 4.640 0.018 0.000 0.240 276 D C 1.110 177.467 176.300 0.096 0.000 1.229 276 D CA -0.356 53.687 54.000 0.072 0.000 0.895 276 D CB 1.263 42.103 40.800 0.067 0.000 1.046 276 D HN 0.256 nan 8.370 nan 0.000 0.498 277 L N 2.707 123.974 121.223 0.074 0.000 2.353 277 L HA -0.027 4.324 4.340 0.018 0.000 0.220 277 L C 1.900 178.830 176.870 0.100 0.000 1.133 277 L CA 1.800 56.699 54.840 0.099 0.000 0.798 277 L CB -1.565 40.532 42.059 0.062 0.000 0.922 277 L HN 0.371 nan 8.230 nan 0.000 0.445 278 T N -3.821 110.780 114.554 0.078 0.000 3.118 278 T HA 0.025 4.386 4.350 0.018 0.000 0.260 278 T C 1.451 176.205 174.700 0.090 0.000 1.139 278 T CA 0.958 63.102 62.100 0.072 0.000 1.085 278 T CB -0.276 68.624 68.868 0.052 0.000 0.934 278 T HN 0.532 nan 8.240 nan 0.000 0.518 279 K N -0.159 120.308 120.400 0.112 0.000 2.402 279 K HA 0.291 4.622 4.320 0.018 0.000 0.204 279 K C 0.708 177.420 176.600 0.187 0.000 1.056 279 K CA -0.421 55.946 56.287 0.134 0.000 1.069 279 K CB 0.723 33.287 32.500 0.108 0.000 0.888 279 K HN 0.176 nan 8.250 nan 0.000 0.546 280 R N 1.245 121.865 120.500 0.200 0.000 2.389 280 R HA 0.108 4.459 4.340 0.018 0.000 0.295 280 R C -0.702 175.791 176.300 0.323 0.000 1.075 280 R CA -0.436 55.816 56.100 0.254 0.000 1.005 280 R CB 0.297 30.764 30.300 0.278 0.000 0.987 280 R HN -0.188 nan 8.270 nan 0.000 0.452 281 F N 2.771 122.752 119.950 0.052 0.000 2.607 281 F HA 0.121 4.656 4.527 0.013 0.000 0.374 281 F C 1.694 177.372 175.800 -0.204 0.000 1.104 281 F CA 1.469 59.440 58.000 -0.047 0.000 1.296 281 F CB 0.922 39.908 39.000 -0.024 0.000 1.085 281 F HN 0.897 nan 8.300 nan 0.000 0.584 282 G N 2.977 111.581 108.800 -0.327 0.000 2.234 282 G HA2 -0.348 3.623 3.960 0.018 0.000 0.235 282 G HA3 -0.348 3.623 3.960 0.018 0.000 0.235 282 G C 0.870 175.656 174.900 -0.190 0.000 0.997 282 G CA 0.362 45.002 45.100 -0.767 0.000 0.623 282 G HN 0.639 nan 8.290 nan 0.000 0.514 283 N N -0.045 118.658 118.700 0.006 0.000 2.200 283 N HA 0.410 5.160 4.740 0.018 0.000 0.224 283 N C 0.847 176.383 175.510 0.043 0.000 1.179 283 N CA -0.100 53.003 53.050 0.088 0.000 0.877 283 N CB 0.121 38.700 38.487 0.154 0.000 1.072 283 N HN 0.506 nan 8.380 nan 0.000 0.519 284 L N 0.619 121.840 121.223 -0.004 0.000 2.472 284 L HA 0.300 4.651 4.340 0.018 0.000 0.256 284 L C 1.884 178.731 176.870 -0.039 0.000 1.111 284 L CA -0.780 54.054 54.840 -0.011 0.000 0.800 284 L CB 0.512 42.557 42.059 -0.023 0.000 1.286 284 L HN 0.060 nan 8.230 nan 0.000 0.479 285 K N 0.068 120.449 120.400 -0.032 0.000 2.103 285 K HA -0.192 4.139 4.320 0.018 0.000 0.207 285 K C 0.876 177.442 176.600 -0.056 0.000 1.048 285 K CA 2.136 58.403 56.287 -0.034 0.000 0.930 285 K CB -0.518 31.968 32.500 -0.024 0.000 0.716 285 K HN 0.528 nan 8.250 nan 0.000 0.444 286 N N 0.865 119.511 118.700 -0.090 0.000 2.398 286 N HA 0.083 4.834 4.740 0.018 0.000 0.188 286 N C 0.783 176.201 175.510 -0.153 0.000 1.122 286 N CA 0.507 53.487 53.050 -0.117 0.000 0.866 286 N CB 0.771 39.175 38.487 -0.138 0.000 0.970 286 N HN 0.513 nan 8.380 nan 0.000 0.462 287 G N 0.665 109.378 108.800 -0.145 0.000 2.614 287 G HA2 -0.399 3.572 3.960 0.018 0.000 0.303 287 G HA3 -0.399 3.572 3.960 0.018 0.000 0.303 287 G C 0.942 175.676 174.900 -0.276 0.000 1.270 287 G CA 0.291 45.303 45.100 -0.145 0.000 0.988 287 G HN 0.210 nan 8.290 nan 0.000 0.551 288 V N 1.532 121.303 119.914 -0.238 0.000 2.720 288 V HA -0.143 3.988 4.120 0.018 0.000 0.256 288 V C 2.415 178.281 176.094 -0.381 0.000 1.082 288 V CA 3.057 65.130 62.300 -0.378 0.000 1.101 288 V CB -0.880 30.848 31.823 -0.158 0.000 0.693 288 V HN 0.632 nan 8.190 nan 0.000 0.479 289 N N -0.133 118.389 118.700 -0.297 0.000 2.381 289 N HA -0.153 4.598 4.740 0.018 0.000 0.182 289 N C 1.277 176.619 175.510 -0.281 0.000 1.025 289 N CA 1.231 54.115 53.050 -0.277 0.000 0.888 289 N CB -0.117 38.251 38.487 -0.199 0.000 0.965 289 N HN 0.532 nan 8.380 nan 0.000 0.438 290 D N 0.850 121.013 120.400 -0.394 0.000 2.178 290 D HA -0.093 4.558 4.640 0.018 0.000 0.201 290 D C 1.817 177.890 176.300 -0.378 0.000 0.980 290 D CA 0.820 54.474 54.000 -0.576 0.000 0.842 290 D CB 0.029 40.120 40.800 -1.183 0.000 0.948 290 D HN 0.391 nan 8.370 nan 0.000 0.472 291 I N 0.597 121.003 120.570 -0.273 0.000 2.277 291 I HA -0.156 4.025 4.170 0.018 0.000 0.243 291 I C 2.229 178.430 176.117 0.141 0.000 1.094 291 I CA 0.747 62.083 61.300 0.059 0.000 1.393 291 I CB -0.043 37.894 38.000 -0.106 0.000 1.078 291 I HN -0.184 nan 8.210 nan 0.000 0.417 292 K N 0.767 121.047 120.400 -0.200 0.000 2.211 292 K HA -0.121 4.210 4.320 0.018 0.000 0.204 292 K C 1.209 177.914 176.600 0.175 0.000 1.047 292 K CA 1.137 57.236 56.287 -0.313 0.000 0.935 292 K CB -0.124 31.823 32.500 -0.922 0.000 0.728 292 K HN 0.273 nan 8.250 nan 0.000 0.452 293 N N -0.132 118.645 118.700 0.128 0.000 2.236 293 N HA -0.064 4.687 4.740 0.018 0.000 0.196 293 N C -0.082 175.578 175.510 0.249 0.000 1.114 293 N CA 0.143 53.296 53.050 0.171 0.000 0.859 293 N CB 0.110 38.621 38.487 0.039 0.000 0.982 293 N HN 0.218 nan 8.380 nan 0.000 0.493 294 H N 1.898 121.157 119.070 0.315 0.000 2.790 294 H HA 0.071 4.637 4.556 0.017 0.000 0.358 294 H C 0.879 176.403 175.328 0.327 0.000 1.103 294 H CA 0.750 57.012 56.048 0.357 0.000 1.426 294 H CB 1.107 31.161 29.762 0.487 0.000 1.424 294 H HN -0.064 nan 8.280 nan 0.000 0.599 295 K N 2.932 123.378 120.400 0.075 0.000 2.160 295 K HA -0.220 4.111 4.320 0.018 0.000 0.206 295 K C 1.857 178.661 176.600 0.340 0.000 1.047 295 K CA 1.609 58.004 56.287 0.180 0.000 0.930 295 K CB -0.107 32.413 32.500 0.034 0.000 0.720 295 K HN 0.606 nan 8.250 nan 0.000 0.450 296 W N 0.212 121.725 121.300 0.355 0.000 2.421 296 W HA -0.109 4.562 4.660 0.020 0.000 0.270 296 W C 0.719 177.123 176.519 -0.192 0.000 1.233 296 W CA 1.036 58.351 57.345 -0.050 0.000 1.226 296 W CB 0.017 29.287 29.460 -0.318 0.000 1.121 296 W HN -0.073 nan 8.180 nan 0.000 0.579 297 F N -0.069 120.033 119.950 0.254 0.000 2.645 297 F HA 0.291 4.828 4.527 0.016 0.000 0.300 297 F C 2.008 177.816 175.800 0.013 0.000 1.115 297 F CA 0.387 58.428 58.000 0.069 0.000 1.355 297 F CB -0.954 38.274 39.000 0.381 0.000 1.026 297 F HN -0.070 nan 8.300 nan 0.000 0.536 298 A N -0.142 122.758 122.820 0.133 0.000 1.972 298 A HA -0.179 4.152 4.320 0.018 0.000 0.219 298 A C 2.268 179.857 177.584 0.008 0.000 1.169 298 A CA 2.121 54.215 52.037 0.094 0.000 0.635 298 A CB -1.097 17.941 19.000 0.063 0.000 0.810 298 A HN 0.359 nan 8.150 nan 0.000 0.446 299 T N -3.332 111.177 114.554 -0.075 0.000 3.148 299 T HA 0.112 4.473 4.350 0.018 0.000 0.253 299 T C 0.519 175.121 174.700 -0.163 0.000 1.134 299 T CA 0.709 62.739 62.100 -0.117 0.000 1.051 299 T CB -0.545 68.229 68.868 -0.157 0.000 0.959 299 T HN 0.170 nan 8.240 nan 0.000 0.525 300 T N 3.462 117.892 114.554 -0.207 0.000 2.749 300 T HA 0.253 4.614 4.350 0.018 0.000 0.295 300 T C -0.554 173.867 174.700 -0.466 0.000 0.936 300 T CA -0.460 61.378 62.100 -0.436 0.000 1.060 300 T CB 0.990 69.409 68.868 -0.749 0.000 0.904 300 T HN 0.224 nan 8.240 nan 0.000 0.500 301 D N 2.484 122.686 120.400 -0.330 0.000 2.456 301 D HA 0.150 4.801 4.640 0.018 0.000 0.219 301 D C 0.254 176.460 176.300 -0.157 0.000 1.126 301 D CA -0.775 53.128 54.000 -0.162 0.000 0.890 301 D CB 0.361 41.122 40.800 -0.065 0.000 1.025 301 D HN 0.583 nan 8.370 nan 0.000 0.511 302 W N 3.157 124.473 121.300 0.027 0.000 2.388 302 W HA -0.032 4.640 4.660 0.019 0.000 0.294 302 W C 2.181 178.736 176.519 0.059 0.000 1.212 302 W CA 0.124 57.485 57.345 0.028 0.000 1.271 302 W CB -0.178 29.276 29.460 -0.009 0.000 1.126 302 W HN 0.433 nan 8.180 nan 0.000 0.535 303 I N 0.093 120.807 120.570 0.240 0.000 2.226 303 I HA -0.297 3.884 4.170 0.018 0.000 0.245 303 I C 2.555 178.771 176.117 0.164 0.000 1.100 303 I CA 1.357 62.755 61.300 0.163 0.000 1.374 303 I CB -0.869 37.184 38.000 0.090 0.000 1.057 303 I HN -0.028 nan 8.210 nan 0.000 0.413 304 A N 1.002 123.887 122.820 0.109 0.000 1.930 304 A HA -0.146 4.185 4.320 0.018 0.000 0.217 304 A C 2.259 179.918 177.584 0.125 0.000 1.175 304 A CA 1.182 53.270 52.037 0.085 0.000 0.627 304 A CB -0.497 18.529 19.000 0.044 0.000 0.815 304 A HN 0.287 nan 8.150 nan 0.000 0.443 305 I N -1.471 119.185 120.570 0.144 0.000 2.179 305 I HA -0.231 3.950 4.170 0.018 0.000 0.242 305 I C 2.433 178.744 176.117 0.324 0.000 1.088 305 I CA 1.730 63.161 61.300 0.219 0.000 1.357 305 I CB -1.425 36.629 38.000 0.089 0.000 1.051 305 I HN 0.587 nan 8.210 nan 0.000 0.409 306 Y N 2.219 122.632 120.300 0.188 0.000 2.165 306 Y HA -0.269 4.292 4.550 0.018 0.000 0.286 306 Y C 2.555 178.376 175.900 -0.131 0.000 1.155 306 Y CA 1.822 59.946 58.100 0.040 0.000 1.164 306 Y CB -0.367 38.050 38.460 -0.071 0.000 0.978 306 Y HN 0.260 nan 8.280 nan 0.000 0.513 307 Q N 0.184 119.927 119.800 -0.094 0.000 2.472 307 Q HA 0.011 4.362 4.340 0.018 0.000 0.208 307 Q C 0.075 175.914 176.000 -0.268 0.000 0.958 307 Q CA 0.583 56.263 55.803 -0.205 0.000 0.932 307 Q CB 0.085 28.816 28.738 -0.013 0.000 1.007 307 Q HN 0.438 nan 8.270 nan 0.000 0.508 308 R N -0.455 119.886 120.500 -0.265 0.000 3.531 308 R HA -0.209 4.141 4.340 0.018 0.000 0.280 308 R C 0.256 176.465 176.300 -0.150 0.000 1.130 308 R CA 0.710 56.514 56.100 -0.494 0.000 0.757 308 R CB -1.448 28.360 30.300 -0.819 0.000 1.218 308 R HN 0.176 nan 8.270 nan 0.000 0.454 309 K N -0.001 120.408 120.400 0.015 0.000 2.367 309 K HA 0.138 4.469 4.320 0.018 0.000 0.194 309 K C 0.391 177.051 176.600 0.100 0.000 1.027 309 K CA 0.207 56.518 56.287 0.040 0.000 1.075 309 K CB 0.869 33.377 32.500 0.013 0.000 0.845 309 K HN -0.043 nan 8.250 nan 0.000 0.529 310 V N 2.761 122.804 119.914 0.214 0.000 2.530 310 V HA 0.029 4.160 4.120 0.018 0.000 0.282 310 V C 0.427 176.595 176.094 0.124 0.000 1.048 310 V CA -0.337 62.062 62.300 0.165 0.000 0.997 310 V CB 1.057 33.009 31.823 0.215 0.000 0.987 310 V HN 0.178 nan 8.190 nan 0.000 0.477 311 E N 2.809 122.974 120.200 -0.058 0.000 2.417 311 E HA 0.322 4.683 4.350 0.018 0.000 0.261 311 E C 0.214 176.538 176.600 -0.461 0.000 1.000 311 E CA -0.161 56.138 56.400 -0.168 0.000 0.919 311 E CB 0.890 30.484 29.700 -0.175 0.000 0.955 311 E HN 0.843 nan 8.360 nan 0.000 0.455 312 A N 5.494 128.002 122.820 -0.521 0.000 2.371 312 A HA 0.202 4.533 4.320 0.018 0.000 0.257 312 A C -1.324 175.748 177.584 -0.854 0.000 1.089 312 A CA -1.121 50.288 52.037 -1.048 0.000 0.794 312 A CB 0.163 18.796 19.000 -0.613 0.000 1.029 312 A HN 0.516 nan 8.150 nan 0.000 0.488 313 P HA 0.027 nan 4.420 nan 0.000 0.225 313 P C -0.267 176.737 177.300 -0.493 0.000 1.156 313 P CA 0.970 63.586 63.100 -0.807 0.000 0.787 313 P CB 0.087 31.066 31.700 -1.203 0.000 0.802 314 F N 0.727 120.313 119.950 -0.606 0.000 2.617 314 F HA 0.490 5.027 4.527 0.018 0.000 0.325 314 F C -1.402 174.251 175.800 -0.245 0.000 1.179 314 F CA -1.555 56.235 58.000 -0.349 0.000 0.965 314 F CB 1.084 39.915 39.000 -0.281 0.000 1.232 314 F HN -0.357 nan 8.300 nan 0.000 0.461 315 I N 8.271 128.388 120.570 -0.756 0.000 2.362 315 I HA 0.382 4.563 4.170 0.018 0.000 0.289 315 I C -2.129 173.477 176.117 -0.852 0.000 0.994 315 I CA -1.940 58.982 61.300 -0.630 0.000 1.158 315 I CB 1.711 39.527 38.000 -0.308 0.000 1.315 315 I HN 0.422 nan 8.210 nan 0.000 0.451 316 P HA 0.144 nan 4.420 nan 0.000 0.274 316 P C -0.776 176.455 177.300 -0.114 0.000 1.231 316 P CA -0.652 62.120 63.100 -0.546 0.000 0.790 316 P CB 0.796 32.330 31.700 -0.278 0.000 0.951 317 K N 2.510 122.923 120.400 0.022 0.000 2.412 317 K HA 0.256 4.587 4.320 0.018 0.000 0.281 317 K C -0.812 175.940 176.600 0.254 0.000 1.027 317 K CA 0.152 56.516 56.287 0.128 0.000 0.989 317 K CB -0.838 31.722 32.500 0.100 0.000 0.935 317 K HN 0.532 nan 8.250 nan 0.000 0.475 318 F N 1.468 121.412 119.950 -0.009 0.000 2.617 318 F HA 0.430 4.968 4.527 0.019 0.000 0.325 318 F C -0.595 175.216 175.800 0.018 0.000 1.179 318 F CA -1.114 56.895 58.000 0.016 0.000 0.965 318 F CB 1.552 40.552 39.000 0.001 0.000 1.232 318 F HN 0.343 nan 8.300 nan 0.000 0.461 319 K N 4.467 124.823 120.400 -0.073 0.000 2.559 319 K HA 0.581 4.912 4.320 0.018 0.000 0.236 319 K C 0.428 176.985 176.600 -0.071 0.000 1.185 319 K CA 0.624 56.826 56.287 -0.141 0.000 1.157 319 K CB 0.244 32.716 32.500 -0.047 0.000 1.782 319 K HN 1.218 nan 8.250 nan 0.000 0.419 320 G N 2.290 111.028 108.800 -0.104 0.000 2.796 320 G HA2 -0.215 3.756 3.960 0.018 0.000 0.226 320 G HA3 -0.215 3.756 3.960 0.018 0.000 0.226 320 G C -2.531 172.422 174.900 0.090 0.000 1.381 320 G CA -0.780 44.329 45.100 0.014 0.000 0.867 320 G HN 0.389 nan 8.290 nan 0.000 0.552 321 P HA 0.403 nan 4.420 nan 0.000 0.271 321 P C 1.073 178.208 177.300 -0.274 0.000 1.216 321 P CA 1.571 64.665 63.100 -0.010 0.000 0.776 321 P CB 0.759 32.513 31.700 0.091 0.000 0.881 322 G N 1.240 109.669 108.800 -0.617 0.000 2.184 322 G HA2 -0.230 3.740 3.960 0.018 0.000 0.264 322 G HA3 -0.230 3.740 3.960 0.018 0.000 0.264 322 G C 0.166 174.971 174.900 -0.158 0.000 0.975 322 G CA 0.176 44.811 45.100 -0.776 0.000 0.642 322 G HN 0.724 nan 8.290 nan 0.000 0.536 323 D N 1.028 121.453 120.400 0.041 0.000 2.390 323 D HA 0.371 5.022 4.640 0.018 0.000 0.249 323 D C 1.402 177.873 176.300 0.285 0.000 1.144 323 D CA 1.024 55.108 54.000 0.140 0.000 0.880 323 D CB 0.657 41.548 40.800 0.152 0.000 1.182 323 D HN 0.333 nan 8.370 nan 0.000 0.451 324 T N -0.628 114.077 114.554 0.253 0.000 3.252 324 T HA 0.043 4.404 4.350 0.018 0.000 0.286 324 T C 1.445 176.382 174.700 0.394 0.000 1.013 324 T CA -0.189 62.138 62.100 0.379 0.000 0.914 324 T CB -0.060 68.927 68.868 0.198 0.000 1.131 324 T HN 0.246 nan 8.240 nan 0.000 0.529 325 S N 1.704 117.580 115.700 0.294 0.000 2.474 325 S HA -0.062 4.419 4.470 0.018 0.000 0.235 325 S C 1.533 176.257 174.600 0.207 0.000 0.997 325 S CA 0.303 58.634 58.200 0.217 0.000 0.949 325 S CB -0.530 62.765 63.200 0.158 0.000 0.766 325 S HN 0.475 nan 8.310 nan 0.000 0.517 326 N N 0.511 119.350 118.700 0.232 0.000 2.398 326 N HA 0.263 5.014 4.740 0.018 0.000 0.188 326 N C -0.853 174.546 175.510 -0.185 0.000 1.122 326 N CA 0.240 53.315 53.050 0.042 0.000 0.866 326 N CB -0.024 38.471 38.487 0.014 0.000 0.970 326 N HN 0.430 nan 8.380 nan 0.000 0.462 327 F N 0.434 120.486 119.950 0.171 0.000 2.458 327 F HA 0.271 4.809 4.527 0.018 0.000 0.330 327 F C 1.102 176.987 175.800 0.141 0.000 1.082 327 F CA -1.043 57.066 58.000 0.183 0.000 0.995 327 F CB 1.168 40.309 39.000 0.235 0.000 1.170 327 F HN -0.227 nan 8.300 nan 0.000 0.478 328 D N 0.624 121.197 120.400 0.289 0.000 2.414 328 D HA 0.112 4.763 4.640 0.018 0.000 0.251 328 D C -0.972 175.358 176.300 0.049 0.000 1.252 328 D CA 0.021 54.078 54.000 0.094 0.000 0.999 328 D CB 0.772 41.549 40.800 -0.038 0.000 1.093 328 D HN 0.411 nan 8.370 nan 0.000 0.515 329 D N 0.149 120.445 120.400 -0.174 0.000 2.217 329 D HA 0.289 4.940 4.640 0.018 0.000 0.243 329 D C -0.725 175.343 176.300 -0.388 0.000 1.054 329 D CA -0.077 53.851 54.000 -0.120 0.000 0.838 329 D CB 0.932 41.705 40.800 -0.046 0.000 1.162 329 D HN 0.259 nan 8.370 nan 0.000 0.472 330 Y N 0.088 120.424 120.300 0.060 0.000 2.536 330 Y HA 0.206 4.767 4.550 0.018 0.000 0.347 330 Y C 0.729 176.651 175.900 0.037 0.000 1.000 330 Y CA -1.011 57.117 58.100 0.045 0.000 1.051 330 Y CB 1.545 40.031 38.460 0.045 0.000 1.259 330 Y HN 0.117 nan 8.280 nan 0.000 0.468 331 E N 2.418 122.726 120.200 0.179 0.000 2.376 331 E HA 0.050 4.411 4.350 0.018 0.000 0.266 331 E C -0.701 175.965 176.600 0.111 0.000 1.009 331 E CA -0.185 56.281 56.400 0.111 0.000 0.902 331 E CB 0.575 30.326 29.700 0.084 0.000 0.972 331 E HN 0.381 nan 8.360 nan 0.000 0.439 332 E N 2.546 122.796 120.200 0.084 0.000 2.277 332 E HA 0.253 4.613 4.350 0.018 0.000 0.274 332 E C -0.485 176.147 176.600 0.053 0.000 1.022 332 E CA -0.160 56.282 56.400 0.069 0.000 0.853 332 E CB 1.448 31.186 29.700 0.063 0.000 1.086 332 E HN 0.440 nan 8.360 nan 0.000 0.397 333 E N 1.180 121.408 120.200 0.046 0.000 2.292 333 E HA 0.165 4.526 4.350 0.018 0.000 0.272 333 E C -0.899 175.724 176.600 0.038 0.000 0.881 333 E CA -0.647 55.776 56.400 0.038 0.000 0.754 333 E CB 1.589 31.308 29.700 0.033 0.000 1.201 333 E HN 0.250 nan 8.360 nan 0.000 0.425 334 E N 2.313 122.535 120.200 0.037 0.000 2.354 334 E HA 0.182 4.543 4.350 0.018 0.000 0.269 334 E C 0.079 176.704 176.600 0.043 0.000 1.036 334 E CA -0.100 56.324 56.400 0.041 0.000 0.876 334 E CB 0.944 30.666 29.700 0.037 0.000 1.009 334 E HN 0.464 nan 8.360 nan 0.000 0.416 335 I N 3.372 123.974 120.570 0.055 0.000 2.533 335 I HA -0.007 4.174 4.170 0.018 0.000 0.284 335 I C 0.829 176.980 176.117 0.056 0.000 1.109 335 I CA 0.317 61.656 61.300 0.065 0.000 1.412 335 I CB 0.289 38.355 38.000 0.110 0.000 1.396 335 I HN 0.076 nan 8.210 nan 0.000 0.543 336 R N 5.769 126.295 120.500 0.044 0.000 2.294 336 R HA 0.659 5.010 4.340 0.018 0.000 0.319 336 R C -0.780 175.544 176.300 0.040 0.000 0.984 336 R CA -0.669 55.453 56.100 0.036 0.000 0.861 336 R CB 1.762 32.076 30.300 0.023 0.000 1.104 336 R HN 0.357 nan 8.270 nan 0.000 0.451 340 N N 3.261 121.974 118.700 0.021 0.000 2.362 340 N HA 0.293 5.044 4.740 0.018 0.000 0.298 340 N C -0.934 174.589 175.510 0.021 0.000 1.048 340 N CA -0.368 52.694 53.050 0.020 0.000 0.858 340 N CB 2.364 40.861 38.487 0.016 0.000 1.218 340 N HN 0.292 nan 8.380 nan 0.000 0.488 341 E N 1.793 122.008 120.200 0.026 0.000 2.366 341 E HA -0.016 4.345 4.350 0.018 0.000 0.266 341 E C -0.643 175.971 176.600 0.024 0.000 1.015 341 E CA 0.017 56.434 56.400 0.028 0.000 0.906 341 E CB 0.468 30.190 29.700 0.038 0.000 0.979 341 E HN 0.133 nan 8.360 nan 0.000 0.443 342 K N 3.110 123.519 120.400 0.015 0.000 2.185 342 K HA 0.208 4.539 4.320 0.018 0.000 0.269 342 K C -0.128 176.503 176.600 0.052 0.000 0.987 342 K CA -0.568 55.729 56.287 0.017 0.000 0.865 342 K CB 1.155 33.647 32.500 -0.013 0.000 1.090 342 K HN 0.724 nan 8.250 nan 0.000 0.450 343 C N 1.933 121.281 119.300 0.080 0.000 4.350 343 C HA -0.134 4.337 4.460 0.018 0.000 0.302 343 C C 1.913 177.019 174.990 0.193 0.000 1.390 343 C CA 0.514 59.621 59.018 0.150 0.000 2.016 343 C CB -2.474 25.437 27.740 0.286 0.000 1.271 343 C HN 1.057 nan 8.230 nan 0.000 0.760 344 G N 1.636 110.503 108.800 0.112 0.000 2.459 344 G HA2 -0.225 3.746 3.960 0.018 0.000 0.217 344 G HA3 -0.225 3.746 3.960 0.018 0.000 0.217 344 G C 1.417 176.372 174.900 0.092 0.000 1.183 344 G CA 1.094 46.259 45.100 0.108 0.000 0.776 344 G HN 0.824 nan 8.290 nan 0.000 0.552 345 K N 0.621 121.047 120.400 0.043 0.000 2.063 345 K HA -0.054 4.277 4.320 0.018 0.000 0.208 345 K C 2.164 178.739 176.600 -0.041 0.000 1.048 345 K CA 1.609 57.899 56.287 0.005 0.000 0.928 345 K CB -0.314 32.179 32.500 -0.012 0.000 0.713 345 K HN 0.240 nan 8.250 nan 0.000 0.442 346 E N 0.417 120.561 120.200 -0.093 0.000 2.118 346 E HA -0.116 4.245 4.350 0.018 0.000 0.195 346 E C 0.890 177.194 176.600 -0.493 0.000 0.992 346 E CA 1.225 57.428 56.400 -0.328 0.000 0.804 346 E CB -0.089 29.335 29.700 -0.459 0.000 0.741 346 E HN 0.358 nan 8.360 nan 0.000 0.458 347 F N -0.731 119.216 119.950 -0.005 0.000 2.668 347 F HA 0.272 4.809 4.527 0.018 0.000 0.301 347 F C 1.837 177.680 175.800 0.072 0.000 1.106 347 F CA -0.249 57.765 58.000 0.023 0.000 1.289 347 F CB 0.280 39.256 39.000 -0.041 0.000 1.006 347 F HN -0.121 nan 8.300 nan 0.000 0.535 348 S N 0.608 116.389 115.700 0.135 0.000 2.380 348 S HA -0.251 4.230 4.470 0.018 0.000 0.229 348 S C 1.970 176.642 174.600 0.121 0.000 1.043 348 S CA 2.056 60.321 58.200 0.109 0.000 1.038 348 S CB -0.099 63.128 63.200 0.045 0.000 0.872 348 S HN 0.545 nan 8.310 nan 0.000 0.456 349 E N -0.937 119.327 120.200 0.106 0.000 2.358 349 E HA 0.061 4.422 4.350 0.018 0.000 0.195 349 E C 0.508 177.176 176.600 0.114 0.000 1.010 349 E CA -0.137 56.305 56.400 0.069 0.000 0.856 349 E CB 0.014 29.721 29.700 0.011 0.000 0.795 349 E HN 0.551 nan 8.360 nan 0.000 0.504 350 F N 0.000 120.000 119.950 0.083 0.000 2.286 350 F HA 0.000 4.538 4.527 0.018 0.000 0.279 350 F CA 0.000 58.053 58.000 0.089 0.000 1.383 350 F CB 0.000 39.080 39.000 0.134 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574