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 2y1h_1_B DATA FIRST_RESID 5 DATA SEQUENCE GVGLVDCHCH LSAPDFDRDL DDVLEKAKKA NVVALVAVAE HSGEFEKIMQ DATA SEQUENCE LSERYNGFVL PCLGVHPVQG LXXXDQRSVT LKDLDVALPI IENYKDRLLA DATA SEQUENCE IGEVGLDFSP RFAGTGEQKE EQRQVLIRQI QLAKRLNLPV NVHSRSAGRP DATA SEQUENCE TINLLQEQGA EKVLLHAFDG RPSVAMEGVR AGYFFSIPPS IIRSGQKQKL DATA SEQUENCE VKQLPLTSIC LETDSPALGP EKQVRNEPWN ISISAEYIAQ VKGISVEEVI DATA SEQUENCE EVTTQNALKL FPKLRHLL 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 5 G C 0.000 174.914 174.900 0.024 0.000 0.946 5 G CA 0.000 45.113 45.100 0.022 0.000 0.502 6 V N -1.044 118.888 119.914 0.029 0.000 3.371 6 V HA 0.756 4.869 4.120 -0.012 0.000 0.246 6 V C 1.451 177.568 176.094 0.038 0.000 1.303 6 V CA 1.403 63.722 62.300 0.032 0.000 1.156 6 V CB -0.095 31.747 31.823 0.032 0.000 0.929 6 V HN 2.725 nan 8.190 nan 0.000 0.459 7 G N 0.096 108.922 108.800 0.044 0.000 2.675 7 G HA2 0.165 4.118 3.960 -0.012 0.000 0.686 7 G HA3 0.165 4.118 3.960 -0.012 0.000 0.686 7 G C -1.012 173.923 174.900 0.057 0.000 1.215 7 G CA -0.240 44.893 45.100 0.055 0.000 0.777 7 G HN 0.702 nan 8.290 nan 0.000 0.638 8 L N 0.448 121.711 121.223 0.067 0.000 2.322 8 L HA 0.728 5.060 4.340 -0.012 0.000 0.279 8 L C 0.630 177.530 176.870 0.050 0.000 1.036 8 L CA -0.855 54.023 54.840 0.063 0.000 0.807 8 L CB 1.475 43.578 42.059 0.075 0.000 1.226 8 L HN 0.575 nan 8.230 nan 0.000 0.433 9 V N 1.726 121.663 119.914 0.039 0.000 2.448 9 V HA 0.275 4.388 4.120 -0.012 0.000 0.295 9 V C -0.250 175.850 176.094 0.010 0.000 1.025 9 V CA -0.851 61.455 62.300 0.011 0.000 0.859 9 V CB 2.028 33.865 31.823 0.022 0.000 0.988 9 V HN 0.609 nan 8.190 nan 0.000 0.431 10 D N 3.087 123.462 120.400 -0.041 0.000 2.441 10 D HA 0.188 4.821 4.640 -0.012 0.000 0.221 10 D C 0.793 177.070 176.300 -0.040 0.000 1.156 10 D CA -0.200 53.778 54.000 -0.037 0.000 0.896 10 D CB 1.186 41.929 40.800 -0.094 0.000 1.028 10 D HN 0.624 nan 8.370 nan 0.000 0.509 11 C N 2.684 122.021 119.300 0.062 0.000 2.522 11 C HA 0.038 4.491 4.460 -0.012 0.000 0.271 11 C C 0.944 176.017 174.990 0.138 0.000 1.425 11 C CA 0.107 59.216 59.018 0.151 0.000 1.751 11 C CB -1.792 26.120 27.740 0.286 0.000 1.775 11 C HN 0.639 nan 8.230 nan 0.000 0.557 12 H N -0.771 118.270 119.070 -0.048 0.000 3.240 12 H HA 0.480 5.030 4.556 -0.010 0.000 0.329 12 H C -0.781 174.447 175.328 -0.167 0.000 1.024 12 H CA -0.425 55.547 56.048 -0.126 0.000 1.487 12 H CB 0.519 30.238 29.762 -0.072 0.000 1.909 12 H HN 0.401 nan 8.280 nan 0.000 0.465 13 C N 3.165 122.221 119.300 -0.408 0.000 3.285 13 C HA 0.471 4.924 4.460 -0.012 0.000 0.325 13 C C -1.102 173.586 174.990 -0.503 0.000 1.304 13 C CA -0.889 57.962 59.018 -0.278 0.000 1.319 13 C CB 1.801 29.434 27.740 -0.178 0.000 1.640 13 C HN 0.932 nan 8.230 nan 0.000 0.477 14 H N 2.096 121.108 119.070 -0.097 0.000 2.539 14 H HA 0.318 4.867 4.556 -0.011 0.000 0.247 14 H C 0.613 175.948 175.328 0.013 0.000 1.363 14 H CA -0.129 55.888 56.048 -0.052 0.000 1.371 14 H CB 0.906 30.677 29.762 0.016 0.000 1.438 14 H HN 0.616 nan 8.280 nan 0.000 0.523 15 L N 0.865 122.035 121.223 -0.088 0.000 2.217 15 L HA -0.118 4.214 4.340 -0.012 0.000 0.211 15 L C 2.248 179.125 176.870 0.011 0.000 1.107 15 L CA 1.012 55.726 54.840 -0.209 0.000 0.783 15 L CB -0.157 41.706 42.059 -0.326 0.000 0.919 15 L HN 0.375 nan 8.230 nan 0.000 0.442 16 S N -0.091 115.630 115.700 0.035 0.000 2.607 16 S HA 0.170 4.633 4.470 -0.012 0.000 0.224 16 S C 1.103 175.773 174.600 0.115 0.000 0.969 16 S CA 0.016 58.251 58.200 0.058 0.000 0.927 16 S CB -0.446 62.759 63.200 0.008 0.000 0.772 16 S HN 0.246 nan 8.310 nan 0.000 0.533 17 A N 2.872 125.808 122.820 0.192 0.000 2.483 17 A HA 0.425 4.738 4.320 -0.012 0.000 0.238 17 A C -0.998 176.643 177.584 0.095 0.000 1.070 17 A CA -1.247 50.874 52.037 0.140 0.000 0.770 17 A CB -0.076 19.008 19.000 0.140 0.000 1.008 17 A HN 0.246 nan 8.150 nan 0.000 0.497 18 P HA -0.102 nan 4.420 nan 0.000 0.223 18 P C 0.142 177.414 177.300 -0.046 0.000 1.144 18 P CA 1.394 64.498 63.100 0.007 0.000 0.783 18 P CB 0.037 31.732 31.700 -0.009 0.000 0.771 19 D N -1.740 118.571 120.400 -0.149 0.000 2.264 19 D HA -0.101 4.532 4.640 -0.012 0.000 0.208 19 D C 0.868 176.929 176.300 -0.398 0.000 0.966 19 D CA 1.013 54.816 54.000 -0.328 0.000 0.864 19 D CB -0.590 39.889 40.800 -0.535 0.000 0.933 19 D HN 0.236 nan 8.370 nan 0.000 0.499 20 F N 0.255 120.199 119.950 -0.010 0.000 2.678 20 F HA 0.165 4.685 4.527 -0.012 0.000 0.305 20 F C 1.436 177.241 175.800 0.008 0.000 1.090 20 F CA -0.280 57.715 58.000 -0.008 0.000 1.272 20 F CB 0.245 39.229 39.000 -0.027 0.000 1.060 20 F HN -0.239 nan 8.300 nan 0.000 0.576 21 D N 0.842 121.329 120.400 0.144 0.000 2.133 21 D HA -0.221 4.412 4.640 -0.012 0.000 0.195 21 D C 2.578 178.933 176.300 0.092 0.000 0.997 21 D CA 1.829 55.890 54.000 0.102 0.000 0.840 21 D CB -0.234 40.602 40.800 0.061 0.000 0.947 21 D HN 0.307 nan 8.370 nan 0.000 0.452 22 R N 1.203 121.751 120.500 0.080 0.000 2.075 22 R HA -0.082 4.250 4.340 -0.012 0.000 0.232 22 R C 1.455 177.811 176.300 0.093 0.000 1.126 22 R CA 2.019 58.162 56.100 0.071 0.000 0.963 22 R CB -0.914 29.417 30.300 0.051 0.000 0.858 22 R HN 0.468 nan 8.270 nan 0.000 0.435 23 D N -1.744 118.733 120.400 0.129 0.000 2.620 23 D HA 0.063 4.696 4.640 -0.012 0.000 0.260 23 D C 1.205 177.601 176.300 0.160 0.000 1.367 23 D CA -0.322 53.762 54.000 0.141 0.000 0.805 23 D CB -0.272 40.620 40.800 0.152 0.000 1.096 23 D HN 0.149 nan 8.370 nan 0.000 0.488 24 L N 1.382 122.697 121.223 0.153 0.000 2.051 24 L HA -0.169 4.164 4.340 -0.012 0.000 0.214 24 L C 1.610 178.498 176.870 0.030 0.000 1.076 24 L CA 2.113 56.997 54.840 0.073 0.000 0.758 24 L CB -0.733 41.351 42.059 0.042 0.000 0.890 24 L HN 0.074 nan 8.230 nan 0.000 0.433 25 D N -1.450 119.013 120.400 0.105 0.000 2.144 25 D HA -0.230 4.403 4.640 -0.012 0.000 0.200 25 D C 1.875 178.244 176.300 0.115 0.000 0.978 25 D CA 1.270 55.361 54.000 0.151 0.000 0.833 25 D CB -0.058 40.868 40.800 0.210 0.000 0.961 25 D HN 0.514 nan 8.370 nan 0.000 0.470 26 D N -0.976 119.493 120.400 0.115 0.000 2.117 26 D HA -0.117 4.516 4.640 -0.012 0.000 0.198 26 D C 2.065 178.463 176.300 0.163 0.000 0.982 26 D CA 0.867 54.938 54.000 0.117 0.000 0.828 26 D CB -0.013 40.855 40.800 0.113 0.000 0.967 26 D HN 0.110 nan 8.370 nan 0.000 0.464 27 V N 0.513 120.549 119.914 0.203 0.000 2.295 27 V HA -0.221 3.892 4.120 -0.012 0.000 0.246 27 V C 2.609 178.838 176.094 0.225 0.000 1.049 27 V CA 1.294 63.778 62.300 0.307 0.000 1.024 27 V CB -0.455 31.450 31.823 0.138 0.000 0.648 27 V HN 0.340 nan 8.190 nan 0.000 0.447 28 L N -0.677 120.580 121.223 0.057 0.000 2.156 28 L HA -0.087 4.246 4.340 -0.012 0.000 0.208 28 L C 2.713 179.632 176.870 0.081 0.000 1.095 28 L CA 1.127 55.995 54.840 0.048 0.000 0.770 28 L CB -0.566 41.371 42.059 -0.203 0.000 0.914 28 L HN 0.337 nan 8.230 nan 0.000 0.439 29 E N 0.537 120.774 120.200 0.061 0.000 2.072 29 E HA -0.180 4.163 4.350 -0.012 0.000 0.190 29 E C 2.139 178.755 176.600 0.026 0.000 0.982 29 E CA 1.019 57.429 56.400 0.016 0.000 0.803 29 E CB 0.015 29.732 29.700 0.029 0.000 0.755 29 E HN 0.362 nan 8.360 nan 0.000 0.453 30 K N 0.631 121.077 120.400 0.077 0.000 2.097 30 K HA -0.076 4.236 4.320 -0.012 0.000 0.206 30 K C 2.051 178.721 176.600 0.117 0.000 1.049 30 K CA 1.219 57.522 56.287 0.026 0.000 0.933 30 K CB -0.116 32.353 32.500 -0.052 0.000 0.717 30 K HN 0.058 nan 8.250 nan 0.000 0.442 31 A N 1.416 124.420 122.820 0.306 0.000 1.933 31 A HA -0.187 4.126 4.320 -0.012 0.000 0.218 31 A C 1.786 179.507 177.584 0.228 0.000 1.175 31 A CA 1.418 53.671 52.037 0.361 0.000 0.628 31 A CB -0.239 18.980 19.000 0.365 0.000 0.814 31 A HN 0.162 nan 8.150 nan 0.000 0.444 32 K N -0.033 120.433 120.400 0.109 0.000 2.026 32 K HA -0.131 4.182 4.320 -0.012 0.000 0.208 32 K C 1.839 178.441 176.600 0.004 0.000 1.048 32 K CA 1.384 57.658 56.287 -0.022 0.000 0.929 32 K CB -0.187 32.170 32.500 -0.239 0.000 0.713 32 K HN 0.360 nan 8.250 nan 0.000 0.439 33 K N 0.387 120.784 120.400 -0.006 0.000 2.209 33 K HA -0.082 4.231 4.320 -0.012 0.000 0.204 33 K C 1.750 178.349 176.600 -0.002 0.000 1.048 33 K CA 1.025 57.301 56.287 -0.019 0.000 0.940 33 K CB -0.102 32.370 32.500 -0.046 0.000 0.729 33 K HN 0.096 nan 8.250 nan 0.000 0.451 34 A N 1.679 124.518 122.820 0.032 0.000 2.276 34 A HA -0.009 4.304 4.320 -0.012 0.000 0.212 34 A C 0.440 178.077 177.584 0.089 0.000 1.230 34 A CA 0.267 52.337 52.037 0.057 0.000 0.844 34 A CB -0.637 18.430 19.000 0.112 0.000 0.860 34 A HN 0.487 nan 8.150 nan 0.000 0.486 35 N N -1.719 117.027 118.700 0.075 0.000 2.776 35 N HA -0.143 4.589 4.740 -0.012 0.000 0.249 35 N C -0.775 174.799 175.510 0.108 0.000 1.111 35 N CA 0.889 53.985 53.050 0.076 0.000 0.711 35 N CB -1.836 36.686 38.487 0.059 0.000 1.065 35 N HN 0.184 nan 8.380 nan 0.000 0.556 36 V N 0.780 120.786 119.914 0.154 0.000 2.353 36 V HA 0.217 4.330 4.120 -0.012 0.000 0.264 36 V C 1.412 177.669 176.094 0.272 0.000 1.049 36 V CA -0.010 62.401 62.300 0.184 0.000 0.896 36 V CB 1.206 33.148 31.823 0.198 0.000 1.025 36 V HN 0.174 nan 8.190 nan 0.000 0.475 37 V N 4.429 124.453 119.914 0.184 0.000 2.788 37 V HA 0.433 4.546 4.120 -0.012 0.000 0.251 37 V C 0.887 177.113 176.094 0.221 0.000 1.068 37 V CA 1.549 63.969 62.300 0.201 0.000 1.090 37 V CB 0.450 32.337 31.823 0.106 0.000 0.710 37 V HN 0.941 nan 8.190 nan 0.000 0.467 38 A N -0.392 122.444 122.820 0.025 0.000 2.574 38 A HA 0.743 5.056 4.320 -0.012 0.000 0.297 38 A C -1.839 175.530 177.584 -0.359 0.000 1.062 38 A CA -0.496 51.420 52.037 -0.200 0.000 0.686 38 A CB 1.590 20.523 19.000 -0.111 0.000 1.285 38 A HN 0.177 nan 8.150 nan 0.000 0.403 39 L N 1.401 122.285 121.223 -0.566 0.000 2.376 39 L HA 0.538 4.870 4.340 -0.012 0.000 0.275 39 L C -0.620 175.996 176.870 -0.423 0.000 0.987 39 L CA -0.441 54.102 54.840 -0.495 0.000 0.828 39 L CB 2.171 43.836 42.059 -0.657 0.000 1.249 39 L HN 0.449 nan 8.230 nan 0.000 0.409 40 V N 3.355 123.053 119.914 -0.360 0.000 2.304 40 V HA 0.551 4.664 4.120 -0.012 0.000 0.262 40 V C 0.542 176.393 176.094 -0.406 0.000 1.061 40 V CA -0.639 61.416 62.300 -0.407 0.000 0.872 40 V CB 0.917 32.464 31.823 -0.460 0.000 1.077 40 V HN 0.807 nan 8.190 nan 0.000 0.480 41 A N 5.752 128.336 122.820 -0.393 0.000 2.354 41 A HA 0.675 4.987 4.320 -0.012 0.000 0.281 41 A C 0.068 177.409 177.584 -0.404 0.000 1.174 41 A CA -0.307 51.498 52.037 -0.387 0.000 0.828 41 A CB 0.555 19.369 19.000 -0.310 0.000 1.099 41 A HN 1.063 nan 8.150 nan 0.000 0.516 42 V N 0.184 119.787 119.914 -0.517 0.000 2.850 42 V HA 0.935 5.047 4.120 -0.012 0.000 0.315 42 V C 0.417 176.328 176.094 -0.304 0.000 1.064 42 V CA -0.398 61.617 62.300 -0.474 0.000 0.979 42 V CB 1.147 32.558 31.823 -0.687 0.000 1.039 42 V HN 1.345 nan 8.190 nan 0.000 0.452 43 A N 1.333 124.068 122.820 -0.142 0.000 2.269 43 A HA 0.812 5.125 4.320 -0.012 0.000 0.327 43 A C 0.406 178.075 177.584 0.141 0.000 1.112 43 A CA -0.354 51.699 52.037 0.026 0.000 0.865 43 A CB 1.570 20.641 19.000 0.118 0.000 1.227 43 A HN 1.001 nan 8.150 nan 0.000 0.498 44 E N -1.526 118.747 120.200 0.121 0.000 2.502 44 E HA 0.109 4.452 4.350 -0.012 0.000 0.206 44 E C -0.770 175.944 176.600 0.191 0.000 0.821 44 E CA 0.418 56.917 56.400 0.166 0.000 1.354 44 E CB 0.562 30.301 29.700 0.065 0.000 1.336 44 E HN 0.912 nan 8.360 nan 0.000 0.675 45 H N -2.019 117.095 119.070 0.074 0.000 2.961 45 H HA 0.344 4.892 4.556 -0.013 0.000 0.371 45 H C 0.722 175.814 175.328 -0.394 0.000 1.190 45 H CA -0.244 55.752 56.048 -0.086 0.000 1.138 45 H CB 1.295 31.002 29.762 -0.092 0.000 1.816 45 H HN -0.119 nan 8.280 nan 0.000 0.551 46 S N 1.006 116.302 115.700 -0.673 0.000 2.400 46 S HA -0.159 4.303 4.470 -0.012 0.000 0.232 46 S C 2.104 176.289 174.600 -0.692 0.000 1.025 46 S CA 0.828 58.190 58.200 -1.398 0.000 0.993 46 S CB -0.976 61.782 63.200 -0.736 0.000 0.808 46 S HN 0.882 nan 8.310 nan 0.000 0.478 47 G N 2.228 110.924 108.800 -0.174 0.000 2.535 47 G HA2 -0.124 3.829 3.960 -0.012 0.000 0.218 47 G HA3 -0.124 3.829 3.960 -0.012 0.000 0.218 47 G C 1.201 176.103 174.900 0.004 0.000 1.122 47 G CA 0.825 45.941 45.100 0.026 0.000 0.769 47 G HN 0.878 nan 8.290 nan 0.000 0.549 48 E N -1.023 119.083 120.200 -0.158 0.000 2.583 48 E HA 0.210 4.552 4.350 -0.012 0.000 0.213 48 E C 1.084 177.728 176.600 0.073 0.000 0.989 48 E CA -0.622 55.727 56.400 -0.084 0.000 0.991 48 E CB -0.109 29.447 29.700 -0.241 0.000 1.040 48 E HN 0.153 nan 8.360 nan 0.000 0.481 49 F N 2.129 122.019 119.950 -0.100 0.000 2.134 49 F HA -0.066 4.453 4.527 -0.014 0.000 0.299 49 F C 2.282 178.008 175.800 -0.124 0.000 1.097 49 F CA 1.316 59.259 58.000 -0.095 0.000 1.264 49 F CB -0.667 38.324 39.000 -0.015 0.000 1.001 49 F HN 0.156 nan 8.300 nan 0.000 0.479 50 E N 0.621 120.904 120.200 0.137 0.000 2.051 50 E HA -0.199 4.144 4.350 -0.012 0.000 0.192 50 E C 2.223 178.819 176.600 -0.007 0.000 0.991 50 E CA 1.355 57.789 56.400 0.058 0.000 0.799 50 E CB -0.270 29.488 29.700 0.096 0.000 0.748 50 E HN 0.258 nan 8.360 nan 0.000 0.449 51 K N -0.173 120.235 120.400 0.013 0.000 2.063 51 K HA -0.140 4.173 4.320 -0.012 0.000 0.208 51 K C 2.099 178.683 176.600 -0.027 0.000 1.048 51 K CA 1.542 57.832 56.287 0.005 0.000 0.928 51 K CB -0.219 32.293 32.500 0.020 0.000 0.713 51 K HN 0.147 nan 8.250 nan 0.000 0.442 52 I N 0.555 121.089 120.570 -0.059 0.000 2.202 52 I HA -0.280 3.883 4.170 -0.012 0.000 0.242 52 I C 2.271 178.290 176.117 -0.164 0.000 1.091 52 I CA 0.836 62.068 61.300 -0.114 0.000 1.368 52 I CB -0.130 37.785 38.000 -0.141 0.000 1.058 52 I HN 0.219 nan 8.210 nan 0.000 0.410 53 M N -0.215 119.237 119.600 -0.246 0.000 2.132 53 M HA -0.202 4.271 4.480 -0.012 0.000 0.263 53 M C 2.293 178.486 176.300 -0.179 0.000 1.065 53 M CA 1.729 56.821 55.300 -0.346 0.000 1.122 53 M CB -1.274 30.870 32.600 -0.760 0.000 1.365 53 M HN 0.270 nan 8.290 nan 0.000 0.411 54 Q N -0.085 119.654 119.800 -0.102 0.000 2.084 54 Q HA -0.087 4.246 4.340 -0.012 0.000 0.202 54 Q C 2.242 178.236 176.000 -0.010 0.000 0.978 54 Q CA 1.094 56.874 55.803 -0.037 0.000 0.844 54 Q CB -0.171 28.562 28.738 -0.007 0.000 0.898 54 Q HN 0.446 nan 8.270 nan 0.000 0.426 55 L N 0.439 121.672 121.223 0.017 0.000 2.046 55 L HA -0.215 4.118 4.340 -0.012 0.000 0.208 55 L C 2.601 179.556 176.870 0.141 0.000 1.077 55 L CA 1.477 56.390 54.840 0.121 0.000 0.747 55 L CB -0.518 41.581 42.059 0.067 0.000 0.896 55 L HN 0.330 nan 8.230 nan 0.000 0.432 56 S N -0.600 115.107 115.700 0.013 0.000 2.423 56 S HA -0.159 4.303 4.470 -0.012 0.000 0.231 56 S C 2.032 176.633 174.600 0.001 0.000 1.014 56 S CA 1.130 59.326 58.200 -0.008 0.000 0.965 56 S CB -0.440 62.705 63.200 -0.092 0.000 0.785 56 S HN 0.513 nan 8.310 nan 0.000 0.495 57 E N 2.111 122.297 120.200 -0.022 0.000 2.046 57 E HA 0.034 4.377 4.350 -0.012 0.000 0.190 57 E C 2.022 178.583 176.600 -0.064 0.000 0.982 57 E CA 1.049 57.429 56.400 -0.033 0.000 0.800 57 E CB -0.856 28.825 29.700 -0.031 0.000 0.756 57 E HN 0.701 nan 8.360 nan 0.000 0.449 58 R N -1.348 119.087 120.500 -0.109 0.000 2.073 58 R HA -0.084 4.249 4.340 -0.012 0.000 0.234 58 R C 0.568 176.598 176.300 -0.450 0.000 1.134 58 R CA 1.638 57.551 56.100 -0.312 0.000 0.952 58 R CB -0.217 29.836 30.300 -0.412 0.000 0.850 58 R HN 0.541 nan 8.270 nan 0.000 0.433 59 Y N 0.757 121.071 120.300 0.024 0.000 2.764 59 Y HA 0.217 4.761 4.550 -0.010 0.000 0.350 59 Y C -0.218 175.727 175.900 0.075 0.000 0.982 59 Y CA -0.816 57.331 58.100 0.079 0.000 1.431 59 Y CB -0.312 38.251 38.460 0.173 0.000 1.326 59 Y HN 0.077 nan 8.280 nan 0.000 0.550 60 N N 1.674 120.427 118.700 0.089 0.000 2.301 60 N HA -0.047 4.686 4.740 -0.012 0.000 0.267 60 N C 1.250 176.802 175.510 0.072 0.000 1.304 60 N CA 1.917 54.996 53.050 0.048 0.000 0.851 60 N CB 0.549 39.036 38.487 0.000 0.000 1.070 60 N HN 0.860 nan 8.380 nan 0.000 0.483 61 G N 3.270 112.099 108.800 0.049 0.000 2.179 61 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.260 61 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.260 61 G C 0.270 175.243 174.900 0.122 0.000 0.977 61 G CA 0.501 45.628 45.100 0.046 0.000 0.641 61 G HN 0.644 nan 8.290 nan 0.000 0.533 62 F N 0.233 120.173 119.950 -0.017 0.000 2.581 62 F HA 0.547 5.067 4.527 -0.011 0.000 0.278 62 F C 0.820 176.583 175.800 -0.062 0.000 1.000 62 F CA 0.340 58.326 58.000 -0.023 0.000 1.230 62 F CB 0.814 39.825 39.000 0.018 0.000 1.008 62 F HN 0.053 nan 8.300 nan 0.000 0.695 63 V N 4.097 123.946 119.914 -0.109 0.000 2.364 63 V HA 0.301 4.414 4.120 -0.012 0.000 0.272 63 V C -0.509 175.473 176.094 -0.187 0.000 1.036 63 V CA -0.516 61.635 62.300 -0.249 0.000 0.880 63 V CB 0.956 32.689 31.823 -0.150 0.000 0.991 63 V HN 0.054 nan 8.190 nan 0.000 0.460 64 L N 8.800 129.863 121.223 -0.266 0.000 2.280 64 L HA 0.513 4.846 4.340 -0.012 0.000 0.287 64 L C -2.263 174.436 176.870 -0.286 0.000 1.023 64 L CA -1.581 53.106 54.840 -0.254 0.000 0.819 64 L CB 1.703 43.583 42.059 -0.297 0.000 1.212 64 L HN 0.412 nan 8.230 nan 0.000 0.420 65 P HA 0.255 nan 4.420 nan 0.000 0.282 65 P C -1.128 176.005 177.300 -0.277 0.000 1.249 65 P CA -0.532 62.411 63.100 -0.261 0.000 0.806 65 P CB 1.475 33.029 31.700 -0.243 0.000 0.984 66 C N 3.135 122.258 119.300 -0.295 0.000 2.481 66 C HA 0.578 5.030 4.460 -0.012 0.000 0.324 66 C C -0.066 174.735 174.990 -0.314 0.000 1.170 66 C CA -0.506 58.346 59.018 -0.276 0.000 1.361 66 C CB 0.577 28.156 27.740 -0.269 0.000 1.977 66 C HN 0.453 nan 8.230 nan 0.000 0.459 67 L N 3.126 124.133 121.223 -0.360 0.000 2.365 67 L HA 0.954 5.287 4.340 -0.012 0.000 0.273 67 L C 0.383 177.032 176.870 -0.369 0.000 1.000 67 L CA 0.008 54.479 54.840 -0.615 0.000 0.819 67 L CB 1.945 43.392 42.059 -1.019 0.000 1.284 67 L HN 0.949 nan 8.230 nan 0.000 0.418 68 G N 1.293 109.977 108.800 -0.194 0.000 2.338 68 G HA2 0.430 4.383 3.960 -0.012 0.000 0.295 68 G HA3 0.430 4.383 3.960 -0.012 0.000 0.295 68 G C -1.947 173.133 174.900 0.300 0.000 1.461 68 G CA -0.575 44.581 45.100 0.094 0.000 0.817 68 G HN 0.244 nan 8.290 nan 0.000 0.556 69 V N 1.853 121.916 119.914 0.248 0.000 2.347 69 V HA 0.393 4.506 4.120 -0.012 0.000 0.280 69 V C 0.443 176.652 176.094 0.191 0.000 1.021 69 V CA -0.971 61.466 62.300 0.228 0.000 0.847 69 V CB 1.075 33.004 31.823 0.177 0.000 0.990 69 V HN 0.811 nan 8.190 nan 0.000 0.444 70 H N 8.410 127.539 119.070 0.099 0.000 2.790 70 H HA 0.157 4.704 4.556 -0.016 0.000 0.358 70 H C -1.511 173.840 175.328 0.037 0.000 1.103 70 H CA -1.419 54.661 56.048 0.053 0.000 1.426 70 H CB 2.189 31.970 29.762 0.031 0.000 1.424 70 H HN 0.363 nan 8.280 nan 0.000 0.599 71 P HA -0.118 nan 4.420 nan 0.000 0.221 71 P C 0.094 177.501 177.300 0.178 0.000 1.145 71 P CA 0.708 63.860 63.100 0.086 0.000 0.795 71 P CB 0.379 32.101 31.700 0.037 0.000 0.775 72 V N 1.252 121.362 119.914 0.328 0.000 2.435 72 V HA 0.324 4.436 4.120 -0.012 0.000 0.290 72 V C 0.182 176.330 176.094 0.090 0.000 1.030 72 V CA -0.494 61.913 62.300 0.178 0.000 0.881 72 V CB 1.754 33.655 31.823 0.130 0.000 0.983 72 V HN -0.052 nan 8.190 nan 0.000 0.445 73 Q N 1.957 121.779 119.800 0.037 0.000 2.387 73 Q HA 0.781 5.113 4.340 -0.012 0.000 0.273 73 Q C 0.171 176.139 176.000 -0.054 0.000 1.089 73 Q CA 0.041 55.839 55.803 -0.008 0.000 0.824 73 Q CB 2.312 31.055 28.738 0.008 0.000 1.367 73 Q HN 1.229 nan 8.270 nan 0.000 0.443 74 G N -1.674 107.059 108.800 -0.112 0.000 2.663 74 G HA2 0.371 4.323 3.960 -0.012 0.000 0.686 74 G HA3 0.371 4.323 3.960 -0.012 0.000 0.686 74 G C -1.269 173.552 174.900 -0.131 0.000 1.246 74 G CA -0.475 44.549 45.100 -0.126 0.000 0.795 74 G HN 1.123 nan 8.290 nan 0.000 0.627 80 Q N 0.568 120.353 119.800 -0.025 0.000 2.352 80 Q HA 0.754 5.087 4.340 -0.012 0.000 0.260 80 Q C 0.600 176.598 176.000 -0.003 0.000 0.976 80 Q CA 0.428 56.220 55.803 -0.020 0.000 0.881 80 Q CB 0.437 29.167 28.738 -0.012 0.000 1.235 80 Q HN 1.194 nan 8.270 nan 0.000 0.419 81 R N -0.909 119.592 120.500 0.003 0.000 2.799 81 R HA 0.834 5.167 4.340 -0.012 0.000 0.270 81 R C -0.063 176.259 176.300 0.038 0.000 1.010 81 R CA -0.140 55.970 56.100 0.017 0.000 0.916 81 R CB 1.160 31.464 30.300 0.006 0.000 1.228 81 R HN 0.824 nan 8.270 nan 0.000 0.469 82 S N 1.147 116.876 115.700 0.049 0.000 2.585 82 S HA 0.309 4.771 4.470 -0.012 0.000 0.273 82 S C 0.296 174.935 174.600 0.065 0.000 1.339 82 S CA -0.659 57.585 58.200 0.072 0.000 1.028 82 S CB 0.713 63.959 63.200 0.075 0.000 0.906 82 S HN 0.469 nan 8.310 nan 0.000 0.528 83 V N 2.457 122.420 119.914 0.082 0.000 2.963 83 V HA 0.532 4.645 4.120 -0.012 0.000 0.306 83 V C 0.821 176.952 176.094 0.060 0.000 1.077 83 V CA 0.810 63.154 62.300 0.074 0.000 1.124 83 V CB 1.230 33.109 31.823 0.092 0.000 0.987 83 V HN 1.168 nan 8.190 nan 0.000 0.487 84 T N 2.009 116.592 114.554 0.049 0.000 2.930 84 T HA 0.613 4.956 4.350 -0.012 0.000 0.290 84 T C 0.958 175.682 174.700 0.041 0.000 1.052 84 T CA -0.078 62.046 62.100 0.040 0.000 1.017 84 T CB 1.460 70.344 68.868 0.027 0.000 1.137 84 T HN 1.030 nan 8.240 nan 0.000 0.511 85 L N 0.435 121.680 121.223 0.037 0.000 2.083 85 L HA 0.248 4.580 4.340 -0.012 0.000 0.209 85 L C 3.238 180.128 176.870 0.033 0.000 1.083 85 L CA 2.519 57.381 54.840 0.037 0.000 0.752 85 L CB -2.599 39.479 42.059 0.032 0.000 0.899 85 L HN 1.158 nan 8.230 nan 0.000 0.433 86 K N -0.365 120.050 120.400 0.025 0.000 2.063 86 K HA -0.283 4.030 4.320 -0.012 0.000 0.208 86 K C 1.987 178.598 176.600 0.018 0.000 1.048 86 K CA 1.744 58.043 56.287 0.019 0.000 0.928 86 K CB -1.376 31.132 32.500 0.012 0.000 0.713 86 K HN 0.774 nan 8.250 nan 0.000 0.442 87 D N 0.033 120.447 120.400 0.022 0.000 2.182 87 D HA -0.108 4.525 4.640 -0.012 0.000 0.201 87 D C 1.859 178.179 176.300 0.033 0.000 0.986 87 D CA 1.391 55.403 54.000 0.021 0.000 0.847 87 D CB -0.051 40.768 40.800 0.032 0.000 0.942 87 D HN 0.316 nan 8.370 nan 0.000 0.467 88 L N 1.064 122.317 121.223 0.050 0.000 2.131 88 L HA -0.059 4.274 4.340 -0.012 0.000 0.206 88 L C 1.323 178.231 176.870 0.063 0.000 1.087 88 L CA 1.591 56.473 54.840 0.070 0.000 0.767 88 L CB -0.374 41.727 42.059 0.070 0.000 0.917 88 L HN -0.230 nan 8.230 nan 0.000 0.441 89 D N -0.494 119.933 120.400 0.044 0.000 2.123 89 D HA -0.171 4.461 4.640 -0.012 0.000 0.196 89 D C 2.296 178.617 176.300 0.036 0.000 0.992 89 D CA 1.714 55.736 54.000 0.038 0.000 0.833 89 D CB -0.273 40.543 40.800 0.026 0.000 0.954 89 D HN 0.288 nan 8.370 nan 0.000 0.455 90 V N 1.159 121.086 119.914 0.022 0.000 2.515 90 V HA -0.177 3.936 4.120 -0.012 0.000 0.250 90 V C 2.463 178.568 176.094 0.019 0.000 1.058 90 V CA 1.619 63.923 62.300 0.006 0.000 1.064 90 V CB -0.723 31.087 31.823 -0.023 0.000 0.675 90 V HN 0.180 nan 8.190 nan 0.000 0.461 91 A N 0.012 122.860 122.820 0.046 0.000 1.897 91 A HA -0.072 4.241 4.320 -0.012 0.000 0.215 91 A C 2.201 179.935 177.584 0.251 0.000 1.181 91 A CA 1.376 53.511 52.037 0.164 0.000 0.620 91 A CB -0.496 18.652 19.000 0.246 0.000 0.821 91 A HN 0.467 nan 8.150 nan 0.000 0.443 92 L N -0.345 120.970 121.223 0.153 0.000 2.021 92 L HA -0.192 4.141 4.340 -0.012 0.000 0.215 92 L C -0.405 176.523 176.870 0.096 0.000 1.074 92 L CA 1.920 56.828 54.840 0.114 0.000 0.760 92 L CB -1.677 40.425 42.059 0.073 0.000 0.889 92 L HN 0.274 nan 8.230 nan 0.000 0.433 93 P HA -0.132 nan 4.420 nan 0.000 0.218 93 P C 1.726 179.061 177.300 0.058 0.000 1.149 93 P CA 1.370 64.500 63.100 0.050 0.000 0.817 93 P CB 0.047 31.769 31.700 0.036 0.000 0.785 94 I N -1.327 119.328 120.570 0.143 0.000 2.202 94 I HA -0.190 3.973 4.170 -0.012 0.000 0.242 94 I C 2.259 178.500 176.117 0.207 0.000 1.091 94 I CA 1.271 62.703 61.300 0.219 0.000 1.368 94 I CB -0.668 37.603 38.000 0.452 0.000 1.058 94 I HN -0.173 nan 8.210 nan 0.000 0.410 95 I N 0.569 121.252 120.570 0.187 0.000 2.208 95 I HA -0.281 3.882 4.170 -0.012 0.000 0.245 95 I C 2.560 178.704 176.117 0.044 0.000 1.097 95 I CA 1.366 62.709 61.300 0.072 0.000 1.363 95 I CB -0.324 37.691 38.000 0.025 0.000 1.051 95 I HN 0.189 nan 8.210 nan 0.000 0.413 96 E N 1.050 121.265 120.200 0.025 0.000 2.110 96 E HA -0.258 4.085 4.350 -0.012 0.000 0.193 96 E C 1.826 178.390 176.600 -0.059 0.000 0.988 96 E CA 1.357 57.752 56.400 -0.009 0.000 0.804 96 E CB -0.227 29.470 29.700 -0.005 0.000 0.745 96 E HN 0.346 nan 8.360 nan 0.000 0.458 97 N N -1.309 117.309 118.700 -0.136 0.000 2.331 97 N HA -0.130 4.603 4.740 -0.012 0.000 0.180 97 N C 0.381 175.652 175.510 -0.398 0.000 1.019 97 N CA 0.979 53.839 53.050 -0.317 0.000 0.881 97 N CB 0.017 38.207 38.487 -0.495 0.000 0.972 97 N HN 0.192 nan 8.380 nan 0.000 0.435 98 Y N 0.289 120.576 120.300 -0.022 0.000 2.531 98 Y HA 0.245 4.788 4.550 -0.011 0.000 0.249 98 Y C 1.534 177.402 175.900 -0.053 0.000 1.168 98 Y CA -0.439 57.636 58.100 -0.042 0.000 1.226 98 Y CB 0.011 38.431 38.460 -0.066 0.000 1.177 98 Y HN 0.075 nan 8.280 nan 0.000 0.527 99 K N 0.104 120.540 120.400 0.059 0.000 2.107 99 K HA -0.261 4.052 4.320 -0.012 0.000 0.211 99 K C 0.629 177.241 176.600 0.020 0.000 1.049 99 K CA 2.427 58.728 56.287 0.023 0.000 0.927 99 K CB -0.390 32.113 32.500 0.005 0.000 0.714 99 K HN 0.256 nan 8.250 nan 0.000 0.452 100 D N 0.556 120.972 120.400 0.027 0.000 2.234 100 D HA -0.076 4.556 4.640 -0.012 0.000 0.205 100 D C 1.870 178.188 176.300 0.030 0.000 0.962 100 D CA 0.804 54.818 54.000 0.023 0.000 0.855 100 D CB -0.057 40.756 40.800 0.022 0.000 0.951 100 D HN 0.357 nan 8.370 nan 0.000 0.500 101 R N -0.010 120.518 120.500 0.046 0.000 2.297 101 R HA 0.200 4.533 4.340 -0.012 0.000 0.197 101 R C 0.620 176.904 176.300 -0.028 0.000 0.943 101 R CA -0.065 56.051 56.100 0.027 0.000 1.038 101 R CB 0.339 30.678 30.300 0.064 0.000 0.957 101 R HN 0.091 nan 8.270 nan 0.000 0.484 102 L N 0.806 122.007 121.223 -0.036 0.000 2.375 102 L HA 0.116 4.449 4.340 -0.012 0.000 0.271 102 L C 1.085 177.902 176.870 -0.087 0.000 1.107 102 L CA -0.297 54.490 54.840 -0.089 0.000 0.806 102 L CB 0.902 42.905 42.059 -0.094 0.000 1.146 102 L HN 0.037 nan 8.230 nan 0.000 0.447 103 L N 2.476 123.610 121.223 -0.147 0.000 2.249 103 L HA 0.355 4.688 4.340 -0.012 0.000 0.207 103 L C 0.566 177.383 176.870 -0.087 0.000 1.090 103 L CA 1.091 55.831 54.840 -0.167 0.000 0.802 103 L CB 0.126 41.971 42.059 -0.356 0.000 0.947 103 L HN 0.798 nan 8.230 nan 0.000 0.453 104 A N -1.510 121.254 122.820 -0.094 0.000 2.511 104 A HA 0.495 4.808 4.320 -0.012 0.000 0.293 104 A C -1.467 176.085 177.584 -0.053 0.000 1.098 104 A CA -0.649 51.389 52.037 0.001 0.000 0.643 104 A CB 0.432 19.515 19.000 0.139 0.000 1.302 104 A HN -0.135 nan 8.150 nan 0.000 0.446 105 I N 2.065 122.622 120.570 -0.022 0.000 2.291 105 I HA 0.287 4.449 4.170 -0.012 0.000 0.292 105 I C 1.176 177.267 176.117 -0.042 0.000 1.064 105 I CA 0.176 61.448 61.300 -0.046 0.000 1.269 105 I CB 0.091 38.078 38.000 -0.021 0.000 1.418 105 I HN 0.779 nan 8.210 nan 0.000 0.485 106 G N 5.378 114.120 108.800 -0.096 0.000 2.690 106 G HA2 0.128 4.081 3.960 -0.012 0.000 0.294 106 G HA3 0.128 4.081 3.960 -0.012 0.000 0.294 106 G C 0.343 175.222 174.900 -0.036 0.000 0.793 106 G CA -0.073 44.959 45.100 -0.114 0.000 1.818 106 G HN 0.799 nan 8.290 nan 0.000 0.515 107 E N -0.435 119.770 120.200 0.008 0.000 4.675 107 E HA -0.162 4.181 4.350 -0.012 0.000 0.163 107 E C 0.036 176.687 176.600 0.085 0.000 1.720 107 E CA 0.378 56.840 56.400 0.103 0.000 1.052 107 E CB -0.826 29.000 29.700 0.211 0.000 1.047 107 E HN 0.796 nan 8.360 nan 0.000 0.344 108 V N 1.181 121.125 119.914 0.050 0.000 3.113 108 V HA 1.062 5.175 4.120 -0.012 0.000 0.316 108 V C 0.746 176.842 176.094 0.003 0.000 1.125 108 V CA 0.398 62.711 62.300 0.021 0.000 1.026 108 V CB 2.070 33.909 31.823 0.027 0.000 1.080 108 V HN 1.122 nan 8.190 nan 0.000 0.444 109 G N 0.356 109.149 108.800 -0.010 0.000 2.302 109 G HA2 0.230 4.183 3.960 -0.012 0.000 0.276 109 G HA3 0.230 4.183 3.960 -0.012 0.000 0.276 109 G C -1.805 173.081 174.900 -0.023 0.000 1.316 109 G CA -0.470 44.624 45.100 -0.010 0.000 0.988 109 G HN 1.090 nan 8.290 nan 0.000 0.479 110 L N 0.315 121.500 121.223 -0.063 0.000 2.354 110 L HA 0.724 5.057 4.340 -0.012 0.000 0.269 110 L C -1.165 175.654 176.870 -0.085 0.000 1.005 110 L CA -0.871 53.870 54.840 -0.166 0.000 0.819 110 L CB 2.347 44.090 42.059 -0.526 0.000 1.311 110 L HN 0.581 nan 8.230 nan 0.000 0.423 111 D N 1.766 122.167 120.400 0.002 0.000 2.358 111 D HA 0.232 4.865 4.640 -0.012 0.000 0.253 111 D C -0.896 175.572 176.300 0.280 0.000 1.288 111 D CA -0.301 53.782 54.000 0.138 0.000 0.950 111 D CB 0.977 41.950 40.800 0.289 0.000 1.197 111 D HN 0.166 nan 8.370 nan 0.000 0.550 112 F N 1.362 121.342 119.950 0.050 0.000 2.980 112 F HA 0.249 4.767 4.527 -0.015 0.000 0.299 112 F C 1.032 176.846 175.800 0.024 0.000 1.211 112 F CA -0.680 57.339 58.000 0.033 0.000 1.328 112 F CB -0.493 38.518 39.000 0.020 0.000 1.154 112 F HN 0.010 nan 8.300 nan 0.000 0.528 113 S N 2.008 117.830 115.700 0.204 0.000 2.564 113 S HA 0.122 4.585 4.470 -0.012 0.000 0.278 113 S C -1.156 173.499 174.600 0.090 0.000 1.333 113 S CA -0.767 57.505 58.200 0.119 0.000 1.048 113 S CB 1.166 64.428 63.200 0.104 0.000 0.900 113 S HN 0.109 nan 8.310 nan 0.000 0.505 114 P HA -0.132 nan 4.420 nan 0.000 0.215 114 P C 1.886 179.203 177.300 0.029 0.000 1.153 114 P CA 1.404 64.524 63.100 0.032 0.000 0.853 114 P CB 0.076 31.788 31.700 0.021 0.000 0.788 115 R N -0.864 119.656 120.500 0.033 0.000 2.073 115 R HA -0.123 4.210 4.340 -0.012 0.000 0.234 115 R C 2.424 178.744 176.300 0.034 0.000 1.134 115 R CA 2.499 58.616 56.100 0.028 0.000 0.952 115 R CB -2.316 28.000 30.300 0.027 0.000 0.850 115 R HN 0.358 nan 8.270 nan 0.000 0.433 116 F N -0.993 118.989 119.950 0.054 0.000 2.274 116 F HA 0.674 5.194 4.527 -0.012 0.000 0.288 116 F C 2.070 177.910 175.800 0.066 0.000 1.069 116 F CA 0.559 58.597 58.000 0.064 0.000 1.343 116 F CB -0.344 38.710 39.000 0.089 0.000 1.089 116 F HN 0.644 nan 8.300 nan 0.000 0.517 117 A N 0.424 123.292 122.820 0.080 0.000 3.201 117 A HA 0.576 4.888 4.320 -0.012 0.000 0.312 117 A C 1.671 179.233 177.584 -0.037 0.000 1.011 117 A CA 0.362 52.428 52.037 0.048 0.000 0.987 117 A CB -0.829 18.258 19.000 0.145 0.000 1.060 117 A HN 0.871 nan 8.150 nan 0.000 0.505 118 G N -0.123 108.662 108.800 -0.027 0.000 2.396 118 G HA2 0.070 4.022 3.960 -0.012 0.000 0.214 118 G HA3 0.070 4.022 3.960 -0.012 0.000 0.214 118 G C 0.831 175.688 174.900 -0.071 0.000 1.166 118 G CA 1.012 46.085 45.100 -0.045 0.000 0.793 118 G HN 0.472 nan 8.290 nan 0.000 0.533 119 T N 0.874 115.393 114.554 -0.057 0.000 2.901 119 T HA 0.400 4.742 4.350 -0.012 0.000 0.301 119 T C 1.688 176.337 174.700 -0.086 0.000 1.012 119 T CA 0.190 62.257 62.100 -0.056 0.000 1.135 119 T CB 1.627 70.476 68.868 -0.031 0.000 0.936 119 T HN 0.127 nan 8.240 nan 0.000 0.539 120 G N 1.288 110.040 108.800 -0.082 0.000 2.448 120 G HA2 -0.145 3.807 3.960 -0.012 0.000 0.219 120 G HA3 -0.145 3.807 3.960 -0.012 0.000 0.219 120 G C 1.604 176.465 174.900 -0.064 0.000 1.127 120 G CA 0.995 46.040 45.100 -0.092 0.000 0.766 120 G HN 0.852 nan 8.290 nan 0.000 0.552 121 E N 0.591 120.768 120.200 -0.038 0.000 2.107 121 E HA -0.110 4.233 4.350 -0.012 0.000 0.191 121 E C 2.261 178.857 176.600 -0.006 0.000 0.982 121 E CA 1.515 57.905 56.400 -0.016 0.000 0.809 121 E CB -0.668 29.027 29.700 -0.009 0.000 0.756 121 E HN 0.656 nan 8.360 nan 0.000 0.459 122 Q N -0.515 119.277 119.800 -0.013 0.000 2.079 122 Q HA -0.077 4.256 4.340 -0.012 0.000 0.200 122 Q C 2.824 178.840 176.000 0.027 0.000 0.974 122 Q CA 2.188 57.997 55.803 0.010 0.000 0.840 122 Q CB -0.274 28.468 28.738 0.006 0.000 0.898 122 Q HN 0.566 nan 8.270 nan 0.000 0.430 123 K N 1.158 121.528 120.400 -0.050 0.000 2.097 123 K HA -0.160 4.153 4.320 -0.012 0.000 0.206 123 K C 1.743 178.387 176.600 0.072 0.000 1.049 123 K CA 1.424 57.659 56.287 -0.086 0.000 0.933 123 K CB -0.438 31.791 32.500 -0.452 0.000 0.717 123 K HN 0.113 nan 8.250 nan 0.000 0.442 124 E N 0.207 120.425 120.200 0.031 0.000 2.112 124 E HA -0.100 4.243 4.350 -0.012 0.000 0.190 124 E C 2.032 178.673 176.600 0.069 0.000 0.979 124 E CA 0.661 57.094 56.400 0.055 0.000 0.814 124 E CB 0.088 29.804 29.700 0.027 0.000 0.762 124 E HN 0.674 nan 8.360 nan 0.000 0.460 125 E N 0.601 120.837 120.200 0.061 0.000 2.038 125 E HA -0.214 4.129 4.350 -0.012 0.000 0.195 125 E C 2.166 178.817 176.600 0.085 0.000 1.000 125 E CA 0.992 57.430 56.400 0.062 0.000 0.803 125 E CB -0.071 29.661 29.700 0.052 0.000 0.750 125 E HN 0.350 nan 8.360 nan 0.000 0.448 126 Q N -0.290 119.582 119.800 0.120 0.000 2.030 126 Q HA -0.241 4.091 4.340 -0.012 0.000 0.204 126 Q C 2.582 178.656 176.000 0.124 0.000 0.986 126 Q CA 2.316 58.204 55.803 0.142 0.000 0.843 126 Q CB -0.445 28.431 28.738 0.230 0.000 0.904 126 Q HN 0.233 nan 8.270 nan 0.000 0.420 127 R N 0.696 121.287 120.500 0.151 0.000 2.096 127 R HA -0.215 4.118 4.340 -0.012 0.000 0.240 127 R C 1.956 178.303 176.300 0.079 0.000 1.139 127 R CA 2.105 58.278 56.100 0.121 0.000 0.952 127 R CB -1.712 28.673 30.300 0.141 0.000 0.854 127 R HN 0.240 nan 8.270 nan 0.000 0.436 128 Q N -0.355 119.488 119.800 0.071 0.000 2.079 128 Q HA -0.045 4.288 4.340 -0.012 0.000 0.200 128 Q C 2.604 178.636 176.000 0.052 0.000 0.974 128 Q CA 1.412 57.248 55.803 0.055 0.000 0.840 128 Q CB -0.524 28.243 28.738 0.048 0.000 0.898 128 Q HN 0.644 nan 8.270 nan 0.000 0.430 129 V N 0.531 120.481 119.914 0.059 0.000 2.343 129 V HA -0.204 3.909 4.120 -0.012 0.000 0.247 129 V C 2.214 178.340 176.094 0.052 0.000 1.051 129 V CA 1.852 64.187 62.300 0.059 0.000 1.036 129 V CB -0.643 31.221 31.823 0.067 0.000 0.654 129 V HN 0.394 nan 8.190 nan 0.000 0.451 130 L N -0.128 121.124 121.223 0.048 0.000 2.027 130 L HA -0.079 4.254 4.340 -0.012 0.000 0.206 130 L C 2.173 179.059 176.870 0.027 0.000 1.074 130 L CA 1.784 56.643 54.840 0.032 0.000 0.745 130 L CB -0.539 41.534 42.059 0.023 0.000 0.898 130 L HN 0.195 nan 8.230 nan 0.000 0.433 131 I N -0.536 120.053 120.570 0.032 0.000 2.151 131 I HA -0.346 3.817 4.170 -0.012 0.000 0.243 131 I C 2.630 178.763 176.117 0.026 0.000 1.080 131 I CA 1.355 62.672 61.300 0.028 0.000 1.339 131 I CB -0.362 37.659 38.000 0.034 0.000 1.039 131 I HN 0.307 nan 8.210 nan 0.000 0.409 132 R N 0.292 120.811 120.500 0.031 0.000 2.096 132 R HA -0.177 4.156 4.340 -0.012 0.000 0.235 132 R C 2.184 178.502 176.300 0.030 0.000 1.127 132 R CA 1.251 57.370 56.100 0.031 0.000 0.968 132 R CB -0.394 29.928 30.300 0.037 0.000 0.861 132 R HN 0.546 nan 8.270 nan 0.000 0.440 133 Q N 0.235 120.054 119.800 0.031 0.000 2.230 133 Q HA -0.023 4.310 4.340 -0.012 0.000 0.202 133 Q C 2.117 178.125 176.000 0.014 0.000 0.963 133 Q CA 0.846 56.666 55.803 0.028 0.000 0.866 133 Q CB 0.064 28.823 28.738 0.035 0.000 0.931 133 Q HN 0.349 nan 8.270 nan 0.000 0.452 134 I N 0.475 121.050 120.570 0.009 0.000 2.252 134 I HA -0.290 3.873 4.170 -0.012 0.000 0.245 134 I C 2.255 178.375 176.117 0.006 0.000 1.102 134 I CA 1.173 62.472 61.300 -0.001 0.000 1.385 134 I CB -0.138 37.858 38.000 -0.006 0.000 1.064 134 I HN 0.213 nan 8.210 nan 0.000 0.414 135 Q N 0.218 120.026 119.800 0.012 0.000 2.096 135 Q HA -0.256 4.077 4.340 -0.012 0.000 0.204 135 Q C 2.293 178.301 176.000 0.013 0.000 0.982 135 Q CA 1.665 57.477 55.803 0.014 0.000 0.850 135 Q CB -0.291 28.457 28.738 0.017 0.000 0.901 135 Q HN 0.400 nan 8.270 nan 0.000 0.422 136 L N 0.566 121.799 121.223 0.016 0.000 2.017 136 L HA -0.152 4.181 4.340 -0.012 0.000 0.208 136 L C 2.192 179.067 176.870 0.009 0.000 1.073 136 L CA 2.131 56.980 54.840 0.015 0.000 0.745 136 L CB -0.754 41.317 42.059 0.021 0.000 0.894 136 L HN 0.134 nan 8.230 nan 0.000 0.432 137 A N -0.206 122.617 122.820 0.006 0.000 1.883 137 A HA -0.231 4.082 4.320 -0.012 0.000 0.217 137 A C 2.579 180.166 177.584 0.005 0.000 1.186 137 A CA 2.867 54.906 52.037 0.003 0.000 0.624 137 A CB -1.158 17.841 19.000 -0.002 0.000 0.822 137 A HN 0.485 nan 8.150 nan 0.000 0.444 138 K N 0.012 120.415 120.400 0.006 0.000 2.103 138 K HA -0.130 4.183 4.320 -0.012 0.000 0.207 138 K C 2.221 178.826 176.600 0.008 0.000 1.048 138 K CA 1.832 58.123 56.287 0.008 0.000 0.930 138 K CB -0.667 31.838 32.500 0.009 0.000 0.716 138 K HN 0.642 nan 8.250 nan 0.000 0.444 139 R N -0.157 120.347 120.500 0.008 0.000 2.066 139 R HA 0.094 4.427 4.340 -0.012 0.000 0.232 139 R C 2.170 178.473 176.300 0.005 0.000 1.131 139 R CA 1.326 57.430 56.100 0.007 0.000 0.955 139 R CB -0.295 30.010 30.300 0.008 0.000 0.851 139 R HN 0.441 nan 8.270 nan 0.000 0.432 140 L N 0.816 122.041 121.223 0.004 0.000 2.599 140 L HA 0.052 4.385 4.340 -0.012 0.000 0.230 140 L C 0.271 177.142 176.870 0.003 0.000 1.141 140 L CA 0.070 54.912 54.840 0.002 0.000 0.877 140 L CB -0.587 41.473 42.059 0.001 0.000 1.009 140 L HN 0.363 nan 8.230 nan 0.000 0.447 141 N N 0.947 119.650 118.700 0.005 0.000 2.727 141 N HA -0.201 4.532 4.740 -0.012 0.000 0.251 141 N C -0.890 174.627 175.510 0.012 0.000 1.040 141 N CA 0.478 53.533 53.050 0.008 0.000 0.712 141 N CB -1.022 37.468 38.487 0.005 0.000 0.912 141 N HN 0.299 nan 8.380 nan 0.000 0.545 142 L N -0.146 121.085 121.223 0.013 0.000 2.354 142 L HA 0.696 5.029 4.340 -0.012 0.000 0.269 142 L C -1.840 175.047 176.870 0.028 0.000 1.005 142 L CA -2.067 52.787 54.840 0.023 0.000 0.819 142 L CB 1.809 43.874 42.059 0.011 0.000 1.311 142 L HN -0.004 nan 8.230 nan 0.000 0.423 143 P HA 0.148 nan 4.420 nan 0.000 0.274 143 P C -1.205 176.117 177.300 0.036 0.000 1.256 143 P CA -0.404 62.717 63.100 0.036 0.000 0.795 143 P CB 0.635 32.367 31.700 0.052 0.000 1.038 144 V N -1.765 118.145 119.914 -0.008 0.000 2.459 144 V HA 0.550 4.662 4.120 -0.012 0.000 0.295 144 V C -0.259 175.846 176.094 0.018 0.000 1.029 144 V CA -0.704 61.591 62.300 -0.007 0.000 0.874 144 V CB 1.464 33.256 31.823 -0.052 0.000 0.985 144 V HN 0.368 nan 8.190 nan 0.000 0.438 145 N N 3.411 122.154 118.700 0.073 0.000 2.527 145 N HA 0.479 5.212 4.740 -0.012 0.000 0.236 145 N C -0.898 174.695 175.510 0.138 0.000 0.999 145 N CA -0.048 53.086 53.050 0.140 0.000 0.935 145 N CB 1.539 40.120 38.487 0.156 0.000 1.132 145 N HN 0.699 nan 8.380 nan 0.000 0.511 146 V N 2.595 122.584 119.914 0.125 0.000 2.581 146 V HA 0.284 4.397 4.120 -0.012 0.000 0.303 146 V C -0.043 176.205 176.094 0.256 0.000 1.041 146 V CA -0.910 61.459 62.300 0.114 0.000 0.907 146 V CB 1.412 33.218 31.823 -0.028 0.000 0.994 146 V HN 0.608 nan 8.190 nan 0.000 0.442 147 H N 2.452 121.596 119.070 0.124 0.000 2.473 147 H HA 0.600 5.146 4.556 -0.015 0.000 0.327 147 H C 0.433 175.727 175.328 -0.055 0.000 1.105 147 H CA 0.312 56.408 56.048 0.079 0.000 1.280 147 H CB 1.622 31.353 29.762 -0.053 0.000 1.450 147 H HN 0.753 nan 8.280 nan 0.000 0.492 148 S N 2.762 118.173 115.700 -0.483 0.000 2.924 148 S HA 0.077 4.540 4.470 -0.012 0.000 0.244 148 S C -0.154 174.195 174.600 -0.418 0.000 0.842 148 S CA -0.846 57.160 58.200 -0.324 0.000 1.086 148 S CB -0.151 62.997 63.200 -0.088 0.000 1.295 148 S HN 0.436 nan 8.310 nan 0.000 0.500 149 R N 1.301 121.449 120.500 -0.586 0.000 2.458 149 R HA 0.397 4.729 4.340 -0.012 0.000 0.303 149 R C 0.736 176.933 176.300 -0.173 0.000 1.013 149 R CA 1.139 57.037 56.100 -0.338 0.000 1.026 149 R CB -1.208 28.989 30.300 -0.171 0.000 0.948 149 R HN 0.976 nan 8.270 nan 0.000 0.417 150 S N 1.148 116.756 115.700 -0.153 0.000 3.358 150 S HA -0.277 4.186 4.470 -0.012 0.000 0.309 150 S C 0.343 174.919 174.600 -0.039 0.000 1.247 150 S CA 1.099 59.263 58.200 -0.060 0.000 0.961 150 S CB -1.438 61.783 63.200 0.034 0.000 1.074 150 S HN 1.231 nan 8.310 nan 0.000 0.625 151 A N -0.711 122.002 122.820 -0.178 0.000 2.676 151 A HA 0.705 5.017 4.320 -0.012 0.000 0.258 151 A C 1.374 178.865 177.584 -0.155 0.000 0.898 151 A CA 0.639 52.514 52.037 -0.270 0.000 1.087 151 A CB -0.232 18.266 19.000 -0.836 0.000 1.214 151 A HN 0.679 nan 8.150 nan 0.000 0.474 152 G N 0.680 109.442 108.800 -0.064 0.000 2.514 152 G HA2 -0.136 3.816 3.960 -0.012 0.000 0.217 152 G HA3 -0.136 3.816 3.960 -0.012 0.000 0.217 152 G C 1.652 176.688 174.900 0.227 0.000 1.198 152 G CA 2.164 47.368 45.100 0.174 0.000 0.780 152 G HN 0.890 nan 8.290 nan 0.000 0.565 153 R N 0.868 121.459 120.500 0.152 0.000 2.066 153 R HA 0.081 4.414 4.340 -0.012 0.000 0.232 153 R C 1.060 177.416 176.300 0.092 0.000 1.131 153 R CA 1.921 58.097 56.100 0.127 0.000 0.955 153 R CB -2.190 28.174 30.300 0.107 0.000 0.851 153 R HN 0.478 nan 8.270 nan 0.000 0.432 154 P HA -0.156 nan 4.420 nan 0.000 0.216 154 P C 1.234 178.543 177.300 0.015 0.000 1.153 154 P CA 2.012 65.154 63.100 0.070 0.000 0.858 154 P CB -0.158 31.596 31.700 0.089 0.000 0.789 155 T N -0.587 113.946 114.554 -0.035 0.000 2.701 155 T HA -0.075 4.268 4.350 -0.012 0.000 0.263 155 T C 1.827 176.542 174.700 0.025 0.000 1.040 155 T CA 1.039 63.118 62.100 -0.035 0.000 1.147 155 T CB -0.936 67.895 68.868 -0.062 0.000 0.865 155 T HN 0.052 nan 8.240 nan 0.000 0.426 156 I N 1.535 122.156 120.570 0.085 0.000 2.264 156 I HA -0.214 3.949 4.170 -0.012 0.000 0.248 156 I C 2.289 178.495 176.117 0.149 0.000 1.111 156 I CA 1.319 62.715 61.300 0.159 0.000 1.382 156 I CB -0.435 37.658 38.000 0.156 0.000 1.060 156 I HN 0.347 nan 8.210 nan 0.000 0.418 157 N N 0.564 119.322 118.700 0.097 0.000 2.109 157 N HA -0.153 4.580 4.740 -0.012 0.000 0.188 157 N C 2.010 177.565 175.510 0.075 0.000 1.034 157 N CA 0.749 53.846 53.050 0.079 0.000 0.846 157 N CB -0.077 38.452 38.487 0.069 0.000 1.010 157 N HN 0.231 nan 8.380 nan 0.000 0.425 158 L N 1.313 122.574 121.223 0.063 0.000 2.043 158 L HA -0.189 4.144 4.340 -0.012 0.000 0.212 158 L C 2.026 178.923 176.870 0.044 0.000 1.075 158 L CA 1.208 56.078 54.840 0.050 0.000 0.752 158 L CB -0.170 41.911 42.059 0.037 0.000 0.891 158 L HN 0.224 nan 8.230 nan 0.000 0.432 159 L N -1.013 120.236 121.223 0.043 0.000 2.046 159 L HA -0.254 4.078 4.340 -0.012 0.000 0.208 159 L C 2.645 179.590 176.870 0.125 0.000 1.077 159 L CA 1.358 56.213 54.840 0.025 0.000 0.747 159 L CB -0.453 41.540 42.059 -0.109 0.000 0.896 159 L HN 0.357 nan 8.230 nan 0.000 0.432 160 Q N -0.353 119.553 119.800 0.176 0.000 2.046 160 Q HA -0.229 4.103 4.340 -0.012 0.000 0.200 160 Q C 2.163 178.210 176.000 0.078 0.000 0.975 160 Q CA 1.462 57.350 55.803 0.141 0.000 0.836 160 Q CB -0.109 28.681 28.738 0.086 0.000 0.896 160 Q HN 0.485 nan 8.270 nan 0.000 0.428 161 E N 0.278 120.515 120.200 0.062 0.000 2.097 161 E HA -0.206 4.137 4.350 -0.012 0.000 0.196 161 E C 1.861 178.485 176.600 0.040 0.000 1.000 161 E CA 0.917 57.344 56.400 0.045 0.000 0.804 161 E CB 0.144 29.870 29.700 0.043 0.000 0.740 161 E HN 0.250 nan 8.360 nan 0.000 0.454 162 Q N -0.934 118.891 119.800 0.041 0.000 2.403 162 Q HA 0.048 4.381 4.340 -0.012 0.000 0.203 162 Q C 0.905 176.926 176.000 0.033 0.000 0.932 162 Q CA 0.735 56.557 55.803 0.032 0.000 0.945 162 Q CB 1.029 29.781 28.738 0.023 0.000 1.045 162 Q HN 0.415 nan 8.270 nan 0.000 0.511 163 G N 1.286 110.115 108.800 0.048 0.000 2.221 163 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.265 163 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.265 163 G C 0.297 175.231 174.900 0.057 0.000 1.041 163 G CA 0.264 45.395 45.100 0.052 0.000 0.807 163 G HN 0.547 nan 8.290 nan 0.000 0.502 164 A N -0.827 122.029 122.820 0.059 0.000 2.520 164 A HA 0.575 4.887 4.320 -0.012 0.000 0.245 164 A C 1.066 178.701 177.584 0.085 0.000 1.072 164 A CA 1.326 53.378 52.037 0.025 0.000 0.761 164 A CB 0.278 19.234 19.000 -0.073 0.000 1.004 164 A HN 0.620 nan 8.150 nan 0.000 0.499 165 E N 1.347 121.580 120.200 0.055 0.000 2.083 165 E HA 0.043 4.386 4.350 -0.012 0.000 0.193 165 E C -0.018 176.636 176.600 0.091 0.000 0.950 165 E CA 0.527 56.975 56.400 0.082 0.000 0.849 165 E CB 0.081 29.811 29.700 0.051 0.000 0.827 165 E HN 0.510 nan 8.360 nan 0.000 0.465 166 K N 1.770 122.190 120.400 0.034 0.000 2.292 166 K HA 0.315 4.627 4.320 -0.012 0.000 0.270 166 K C -0.833 175.729 176.600 -0.063 0.000 1.062 166 K CA -0.296 56.002 56.287 0.019 0.000 0.916 166 K CB 1.606 34.097 32.500 -0.015 0.000 1.166 166 K HN 0.031 nan 8.250 nan 0.000 0.458 167 V N 3.338 123.205 119.914 -0.077 0.000 2.709 167 V HA 0.564 4.677 4.120 -0.012 0.000 0.308 167 V C -1.721 174.275 176.094 -0.164 0.000 1.062 167 V CA -1.144 61.011 62.300 -0.243 0.000 0.901 167 V CB 2.034 33.458 31.823 -0.665 0.000 1.003 167 V HN 0.596 nan 8.190 nan 0.000 0.425 168 L N 6.485 127.604 121.223 -0.174 0.000 2.319 168 L HA 0.635 4.968 4.340 -0.012 0.000 0.281 168 L C -0.923 175.864 176.870 -0.139 0.000 1.005 168 L CA -0.166 54.601 54.840 -0.122 0.000 0.828 168 L CB 1.404 43.428 42.059 -0.057 0.000 1.227 168 L HN 0.776 nan 8.230 nan 0.000 0.415 169 L N 5.914 126.962 121.223 -0.292 0.000 2.302 169 L HA 0.311 4.644 4.340 -0.012 0.000 0.285 169 L C -0.201 176.635 176.870 -0.056 0.000 1.090 169 L CA -0.559 54.128 54.840 -0.255 0.000 0.866 169 L CB -0.061 41.654 42.059 -0.574 0.000 1.244 169 L HN 0.699 nan 8.230 nan 0.000 0.435 170 H N 3.488 122.519 119.070 -0.065 0.000 2.683 170 H HA 0.445 4.995 4.556 -0.011 0.000 0.339 170 H C 0.780 176.078 175.328 -0.051 0.000 1.081 170 H CA -0.217 55.769 56.048 -0.104 0.000 1.432 170 H CB 1.003 30.521 29.762 -0.407 0.000 1.462 170 H HN 0.720 nan 8.280 nan 0.000 0.557 171 A N 3.598 126.276 122.820 -0.237 0.000 2.462 171 A HA -0.277 4.036 4.320 -0.012 0.000 0.294 171 A C 0.210 177.682 177.584 -0.186 0.000 1.461 171 A CA 0.759 52.668 52.037 -0.213 0.000 0.765 171 A CB -2.625 16.195 19.000 -0.300 0.000 1.071 171 A HN 0.778 nan 8.150 nan 0.000 0.401 172 F N 1.750 121.628 119.950 -0.120 0.000 2.546 172 F HA 0.233 4.761 4.527 0.001 0.000 0.388 172 F C 1.204 176.964 175.800 -0.066 0.000 1.051 172 F CA 0.367 58.338 58.000 -0.050 0.000 1.130 172 F CB 0.550 39.678 39.000 0.214 0.000 1.044 172 F HN 0.497 nan 8.300 nan 0.000 0.553 173 D N 3.334 123.386 120.400 -0.579 0.000 2.339 173 D HA 0.112 4.744 4.640 -0.012 0.000 0.217 173 D C 0.872 176.836 176.300 -0.561 0.000 1.050 173 D CA 0.227 53.959 54.000 -0.446 0.000 0.856 173 D CB -0.320 40.285 40.800 -0.325 0.000 0.922 173 D HN 0.528 nan 8.370 nan 0.000 0.518 174 G N -0.015 108.103 108.800 -1.137 0.000 2.547 174 G HA2 0.381 4.333 3.960 -0.012 0.000 0.291 174 G HA3 0.381 4.333 3.960 -0.012 0.000 0.291 174 G C -0.097 174.652 174.900 -0.252 0.000 1.211 174 G CA -0.881 43.742 45.100 -0.795 0.000 0.950 174 G HN 0.049 nan 8.290 nan 0.000 0.504 175 R N 0.270 120.755 120.500 -0.025 0.000 2.734 175 R HA 0.093 4.425 4.340 -0.012 0.000 0.266 175 R C -1.507 174.889 176.300 0.161 0.000 1.044 175 R CA -0.969 55.168 56.100 0.062 0.000 1.128 175 R CB 0.679 31.005 30.300 0.043 0.000 1.010 175 R HN 0.259 nan 8.270 nan 0.000 0.461 176 P HA -0.139 nan 4.420 nan 0.000 0.221 176 P C 0.900 178.200 177.300 0.001 0.000 1.150 176 P CA 1.124 64.239 63.100 0.025 0.000 0.800 176 P CB 0.204 31.896 31.700 -0.012 0.000 0.787 177 S N -1.143 114.573 115.700 0.025 0.000 2.383 177 S HA -0.106 4.357 4.470 -0.012 0.000 0.227 177 S C 1.946 176.564 174.600 0.030 0.000 1.026 177 S CA 1.294 59.502 58.200 0.013 0.000 0.981 177 S CB -1.722 61.488 63.200 0.018 0.000 0.818 177 S HN -0.017 nan 8.310 nan 0.000 0.472 178 V N 2.531 122.505 119.914 0.100 0.000 2.379 178 V HA -0.024 4.089 4.120 -0.012 0.000 0.245 178 V C 3.092 179.228 176.094 0.070 0.000 1.044 178 V CA 1.446 63.843 62.300 0.160 0.000 1.036 178 V CB -1.502 30.515 31.823 0.323 0.000 0.664 178 V HN 0.634 nan 8.190 nan 0.000 0.453 179 A N 0.040 122.846 122.820 -0.023 0.000 1.933 179 A HA -0.182 4.131 4.320 -0.012 0.000 0.218 179 A C 2.523 179.932 177.584 -0.293 0.000 1.175 179 A CA 2.969 54.754 52.037 -0.419 0.000 0.628 179 A CB -0.647 18.003 19.000 -0.584 0.000 0.814 179 A HN 0.585 nan 8.150 nan 0.000 0.444 180 M N -0.616 118.877 119.600 -0.179 0.000 2.213 180 M HA -0.122 4.350 4.480 -0.012 0.000 0.263 180 M C 1.880 178.120 176.300 -0.101 0.000 1.062 180 M CA 2.521 57.737 55.300 -0.139 0.000 1.105 180 M CB -1.533 31.009 32.600 -0.097 0.000 1.385 180 M HN 0.674 nan 8.290 nan 0.000 0.417 181 E N 0.088 120.247 120.200 -0.069 0.000 2.110 181 E HA -0.064 4.278 4.350 -0.012 0.000 0.193 181 E C 2.431 178.957 176.600 -0.123 0.000 0.988 181 E CA 1.168 57.525 56.400 -0.071 0.000 0.804 181 E CB -0.369 29.317 29.700 -0.024 0.000 0.745 181 E HN 0.760 nan 8.360 nan 0.000 0.458 182 G N 0.728 109.502 108.800 -0.044 0.000 2.408 182 G HA2 -0.223 3.729 3.960 -0.012 0.000 0.217 182 G HA3 -0.223 3.729 3.960 -0.012 0.000 0.217 182 G C 1.779 176.620 174.900 -0.099 0.000 1.150 182 G CA 1.042 46.121 45.100 -0.035 0.000 0.776 182 G HN 0.301 nan 8.290 nan 0.000 0.542 183 V N -0.966 118.956 119.914 0.013 0.000 2.427 183 V HA -0.016 4.097 4.120 -0.012 0.000 0.248 183 V C 2.513 178.501 176.094 -0.177 0.000 1.051 183 V CA 2.006 64.267 62.300 -0.064 0.000 1.048 183 V CB -0.641 31.120 31.823 -0.103 0.000 0.666 183 V HN 0.279 nan 8.190 nan 0.000 0.456 184 R N 0.731 121.122 120.500 -0.181 0.000 2.115 184 R HA 0.130 4.463 4.340 -0.012 0.000 0.230 184 R C 2.338 178.488 176.300 -0.249 0.000 1.111 184 R CA 1.316 57.308 56.100 -0.180 0.000 0.976 184 R CB -0.536 29.680 30.300 -0.139 0.000 0.870 184 R HN 0.637 nan 8.270 nan 0.000 0.445 185 A N -0.162 122.412 122.820 -0.410 0.000 2.206 185 A HA 0.135 4.447 4.320 -0.012 0.000 0.211 185 A C 1.330 178.560 177.584 -0.590 0.000 1.158 185 A CA 0.892 52.552 52.037 -0.629 0.000 0.761 185 A CB -0.177 18.109 19.000 -1.190 0.000 0.801 185 A HN 0.460 nan 8.150 nan 0.000 0.473 186 G N -2.203 106.350 108.800 -0.411 0.000 2.137 186 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.237 186 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.237 186 G C -0.130 174.638 174.900 -0.220 0.000 1.002 186 G CA 0.266 45.201 45.100 -0.275 0.000 0.702 186 G HN 0.355 nan 8.290 nan 0.000 0.515 187 Y N -0.656 119.476 120.300 -0.280 0.000 2.300 187 Y HA 0.719 5.261 4.550 -0.013 0.000 0.328 187 Y C 0.884 176.496 175.900 -0.480 0.000 1.270 187 Y CA -1.829 56.075 58.100 -0.326 0.000 1.352 187 Y CB 0.306 38.550 38.460 -0.361 0.000 1.286 187 Y HN 0.066 nan 8.280 nan 0.000 0.536 188 F N 0.888 120.754 119.950 -0.140 0.000 2.470 188 F HA 0.558 5.077 4.527 -0.014 0.000 0.329 188 F C -0.861 174.738 175.800 -0.336 0.000 1.072 188 F CA -0.865 57.069 58.000 -0.109 0.000 0.989 188 F CB 1.012 39.945 39.000 -0.113 0.000 1.193 188 F HN 0.117 nan 8.300 nan 0.000 0.481 189 F N 0.601 120.644 119.950 0.156 0.000 2.539 189 F HA 0.403 4.921 4.527 -0.016 0.000 0.328 189 F C -0.211 175.657 175.800 0.112 0.000 1.148 189 F CA -0.954 57.095 58.000 0.083 0.000 0.940 189 F CB 1.743 40.748 39.000 0.009 0.000 1.194 189 F HN 0.329 nan 8.300 nan 0.000 0.438 190 S N 3.579 119.419 115.700 0.234 0.000 2.541 190 S HA 0.739 5.202 4.470 -0.012 0.000 0.283 190 S C -0.718 173.987 174.600 0.176 0.000 1.196 190 S CA -0.732 57.585 58.200 0.194 0.000 1.062 190 S CB 1.587 64.893 63.200 0.177 0.000 1.009 190 S HN 0.327 nan 8.310 nan 0.000 0.502 191 I N 3.804 124.465 120.570 0.150 0.000 2.362 191 I HA 0.477 4.640 4.170 -0.012 0.000 0.289 191 I C -2.330 173.843 176.117 0.093 0.000 0.994 191 I CA -2.928 58.441 61.300 0.116 0.000 1.158 191 I CB 1.005 39.078 38.000 0.123 0.000 1.315 191 I HN 0.476 nan 8.210 nan 0.000 0.451 192 P HA 0.361 nan 4.420 nan 0.000 0.281 192 P C -2.313 175.004 177.300 0.028 0.000 1.264 192 P CA -1.799 61.339 63.100 0.064 0.000 0.824 192 P CB 0.488 32.230 31.700 0.071 0.000 1.092 193 P HA -0.084 nan 4.420 nan 0.000 0.234 193 P C 1.068 178.358 177.300 -0.017 0.000 1.167 193 P CA 0.950 64.061 63.100 0.019 0.000 0.763 193 P CB -0.447 31.279 31.700 0.043 0.000 0.835 194 S N -0.875 114.812 115.700 -0.021 0.000 2.603 194 S HA -0.076 4.387 4.470 -0.012 0.000 0.229 194 S C 1.832 176.373 174.600 -0.098 0.000 0.972 194 S CA 0.012 58.188 58.200 -0.040 0.000 0.935 194 S CB -1.467 61.721 63.200 -0.020 0.000 0.769 194 S HN 0.079 nan 8.310 nan 0.000 0.536 195 I N 2.365 122.837 120.570 -0.164 0.000 2.335 195 I HA -0.175 3.988 4.170 -0.012 0.000 0.251 195 I C 2.086 177.939 176.117 -0.440 0.000 1.129 195 I CA 1.374 62.468 61.300 -0.344 0.000 1.402 195 I CB -0.191 37.520 38.000 -0.482 0.000 1.069 195 I HN 0.536 nan 8.210 nan 0.000 0.424 196 I N -0.836 119.570 120.570 -0.273 0.000 2.830 196 I HA -0.134 4.029 4.170 -0.012 0.000 0.263 196 I C 2.154 178.231 176.117 -0.066 0.000 1.230 196 I CA 1.088 62.308 61.300 -0.134 0.000 1.480 196 I CB -0.538 37.464 38.000 0.002 0.000 1.095 196 I HN 0.234 nan 8.210 nan 0.000 0.455 197 R N 0.899 121.355 120.500 -0.073 0.000 2.373 197 R HA 0.276 4.609 4.340 -0.012 0.000 0.221 197 R C 0.791 177.063 176.300 -0.048 0.000 0.893 197 R CA 0.081 56.157 56.100 -0.039 0.000 1.049 197 R CB -0.111 30.176 30.300 -0.021 0.000 1.119 197 R HN 0.249 nan 8.270 nan 0.000 0.535 198 S N 0.363 116.015 115.700 -0.080 0.000 2.420 198 S HA 0.359 4.822 4.470 -0.012 0.000 0.313 198 S C 0.989 175.545 174.600 -0.072 0.000 1.079 198 S CA -0.500 57.657 58.200 -0.071 0.000 1.104 198 S CB 1.461 64.614 63.200 -0.078 0.000 0.969 198 S HN 0.360 nan 8.310 nan 0.000 0.471 199 G N 3.447 112.223 108.800 -0.040 0.000 2.408 199 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.217 199 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.217 199 G C 1.263 176.150 174.900 -0.021 0.000 1.150 199 G CA 0.747 45.835 45.100 -0.020 0.000 0.776 199 G HN 0.725 nan 8.290 nan 0.000 0.542 200 Q N 0.880 120.659 119.800 -0.035 0.000 2.002 200 Q HA -0.150 4.183 4.340 -0.012 0.000 0.204 200 Q C 2.316 178.298 176.000 -0.031 0.000 0.988 200 Q CA 1.837 57.616 55.803 -0.039 0.000 0.843 200 Q CB -0.374 28.327 28.738 -0.062 0.000 0.908 200 Q HN 0.425 nan 8.270 nan 0.000 0.420 201 K N 0.014 120.386 120.400 -0.048 0.000 2.362 201 K HA -0.127 4.186 4.320 -0.012 0.000 0.200 201 K C 2.304 178.887 176.600 -0.029 0.000 1.046 201 K CA 1.119 57.382 56.287 -0.042 0.000 0.952 201 K CB 0.073 32.526 32.500 -0.077 0.000 0.753 201 K HN 0.334 nan 8.250 nan 0.000 0.466 202 Q N 0.195 119.980 119.800 -0.025 0.000 2.049 202 Q HA -0.142 4.191 4.340 -0.012 0.000 0.198 202 Q C 2.444 178.510 176.000 0.110 0.000 0.971 202 Q CA 1.903 57.755 55.803 0.081 0.000 0.833 202 Q CB -0.042 28.747 28.738 0.085 0.000 0.896 202 Q HN 0.298 nan 8.270 nan 0.000 0.434 203 K N 0.654 121.085 120.400 0.052 0.000 2.211 203 K HA -0.100 4.213 4.320 -0.012 0.000 0.203 203 K C 1.729 178.345 176.600 0.027 0.000 1.050 203 K CA 1.107 57.416 56.287 0.036 0.000 0.945 203 K CB -0.800 31.711 32.500 0.018 0.000 0.732 203 K HN 0.130 nan 8.250 nan 0.000 0.451 204 L N 0.350 121.590 121.223 0.029 0.000 1.961 204 L HA -0.091 4.242 4.340 -0.012 0.000 0.210 204 L C 2.491 179.357 176.870 -0.006 0.000 1.072 204 L CA 1.622 56.469 54.840 0.011 0.000 0.749 204 L CB -0.366 41.719 42.059 0.042 0.000 0.889 204 L HN 0.178 nan 8.230 nan 0.000 0.432 205 V N 0.248 120.196 119.914 0.056 0.000 2.392 205 V HA -0.329 3.784 4.120 -0.012 0.000 0.249 205 V C 3.016 179.137 176.094 0.046 0.000 1.059 205 V CA 2.260 64.609 62.300 0.082 0.000 1.051 205 V CB -1.364 30.594 31.823 0.225 0.000 0.658 205 V HN 0.651 nan 8.190 nan 0.000 0.455 206 K N -0.295 120.136 120.400 0.052 0.000 2.015 206 K HA -0.334 3.979 4.320 -0.012 0.000 0.216 206 K C 2.191 178.784 176.600 -0.012 0.000 1.052 206 K CA 2.920 59.217 56.287 0.017 0.000 0.937 206 K CB -1.445 31.069 32.500 0.024 0.000 0.719 206 K HN 0.660 nan 8.250 nan 0.000 0.446 207 Q N -0.409 119.374 119.800 -0.028 0.000 2.187 207 Q HA 0.388 4.721 4.340 -0.012 0.000 0.199 207 Q C 1.387 177.338 176.000 -0.081 0.000 0.957 207 Q CA 0.907 56.678 55.803 -0.053 0.000 0.857 207 Q CB -0.274 28.427 28.738 -0.063 0.000 0.929 207 Q HN 0.486 nan 8.270 nan 0.000 0.453 208 L N 2.588 123.750 121.223 -0.101 0.000 2.534 208 L HA 0.198 4.531 4.340 -0.012 0.000 0.271 208 L C -2.088 174.737 176.870 -0.075 0.000 1.178 208 L CA -2.001 52.755 54.840 -0.140 0.000 0.907 208 L CB 1.068 43.032 42.059 -0.159 0.000 1.164 208 L HN 0.215 nan 8.230 nan 0.000 0.482 209 P HA -0.016 nan 4.420 nan 0.000 0.275 209 P C 0.715 178.013 177.300 -0.004 0.000 1.227 209 P CA -0.464 62.614 63.100 -0.037 0.000 0.781 209 P CB 0.945 32.616 31.700 -0.047 0.000 0.906 210 L N 3.859 125.092 121.223 0.015 0.000 2.131 210 L HA -0.142 4.190 4.340 -0.012 0.000 0.210 210 L C 2.159 179.072 176.870 0.073 0.000 1.092 210 L CA 2.525 57.393 54.840 0.046 0.000 0.759 210 L CB -1.559 40.523 42.059 0.039 0.000 0.903 210 L HN 0.469 nan 8.230 nan 0.000 0.435 211 T N -4.999 109.586 114.554 0.053 0.000 3.025 211 T HA -0.071 4.272 4.350 -0.012 0.000 0.270 211 T C 1.518 176.276 174.700 0.097 0.000 1.126 211 T CA 1.283 63.427 62.100 0.074 0.000 1.105 211 T CB -0.385 68.501 68.868 0.030 0.000 0.884 211 T HN 0.337 nan 8.240 nan 0.000 0.522 212 S N 0.009 115.747 115.700 0.064 0.000 2.603 212 S HA 0.440 4.902 4.470 -0.012 0.000 0.232 212 S C 0.344 175.102 174.600 0.264 0.000 1.016 212 S CA -0.582 57.638 58.200 0.034 0.000 0.976 212 S CB 0.189 63.360 63.200 -0.048 0.000 0.921 212 S HN 0.472 nan 8.310 nan 0.000 0.516 213 I N 1.335 122.046 120.570 0.235 0.000 2.385 213 I HA 0.363 4.526 4.170 -0.012 0.000 0.294 213 I C -0.285 175.969 176.117 0.228 0.000 0.988 213 I CA -0.461 60.975 61.300 0.227 0.000 1.265 213 I CB 1.293 39.379 38.000 0.144 0.000 1.388 213 I HN 0.143 nan 8.210 nan 0.000 0.480 214 C N 5.574 124.997 119.300 0.206 0.000 2.913 214 C HA 0.643 5.096 4.460 -0.012 0.000 0.322 214 C C -0.241 174.831 174.990 0.137 0.000 1.292 214 C CA -0.770 58.334 59.018 0.142 0.000 1.649 214 C CB 1.923 29.726 27.740 0.106 0.000 2.139 214 C HN 0.537 nan 8.230 nan 0.000 0.475 215 L N 1.889 123.181 121.223 0.115 0.000 2.334 215 L HA 0.734 5.067 4.340 -0.012 0.000 0.273 215 L C -0.094 176.844 176.870 0.113 0.000 1.013 215 L CA -0.063 54.844 54.840 0.111 0.000 0.816 215 L CB 1.409 43.525 42.059 0.094 0.000 1.278 215 L HN 0.877 nan 8.230 nan 0.000 0.431 216 E N -0.254 120.015 120.200 0.115 0.000 2.458 216 E HA 0.510 4.853 4.350 -0.012 0.000 0.278 216 E C -0.603 176.057 176.600 0.099 0.000 1.004 216 E CA -0.415 56.058 56.400 0.122 0.000 0.823 216 E CB 2.089 31.897 29.700 0.181 0.000 1.396 216 E HN 0.576 nan 8.360 nan 0.000 0.463 217 T N -2.803 111.808 114.554 0.097 0.000 3.028 217 T HA 0.160 4.503 4.350 -0.012 0.000 0.250 217 T C 0.517 175.295 174.700 0.130 0.000 0.979 217 T CA 0.654 62.800 62.100 0.076 0.000 1.004 217 T CB -0.234 68.641 68.868 0.011 0.000 1.120 217 T HN 0.671 nan 8.240 nan 0.000 0.482 218 D N 1.190 121.711 120.400 0.202 0.000 2.981 218 D HA -0.143 4.489 4.640 -0.012 0.000 0.223 218 D C -0.599 175.873 176.300 0.287 0.000 1.151 218 D CA 0.522 54.723 54.000 0.336 0.000 0.827 218 D CB -1.905 39.110 40.800 0.358 0.000 1.101 218 D HN 0.519 nan 8.370 nan 0.000 0.426 219 S N 0.761 116.577 115.700 0.194 0.000 2.593 219 S HA 0.103 4.565 4.470 -0.012 0.000 0.300 219 S C -1.185 173.654 174.600 0.398 0.000 1.267 219 S CA -0.114 58.230 58.200 0.242 0.000 1.065 219 S CB 1.113 64.408 63.200 0.158 0.000 0.807 219 S HN 0.281 nan 8.310 nan 0.000 0.499 220 P HA 0.177 nan 4.420 nan 0.000 0.249 220 P C 0.124 177.426 177.300 0.003 0.000 1.229 220 P CA 0.212 63.325 63.100 0.022 0.000 0.788 220 P CB 0.179 31.681 31.700 -0.329 0.000 1.072 221 A N 0.419 123.272 122.820 0.055 0.000 2.239 221 A HA 0.485 4.798 4.320 -0.012 0.000 0.303 221 A C 0.552 178.178 177.584 0.070 0.000 1.114 221 A CA -0.607 51.457 52.037 0.045 0.000 0.871 221 A CB -0.315 18.718 19.000 0.054 0.000 1.201 221 A HN 0.096 nan 8.150 nan 0.000 0.506 222 L N -1.204 120.053 121.223 0.056 0.000 3.660 222 L HA -0.220 4.113 4.340 -0.012 0.000 0.440 222 L C 0.919 177.810 176.870 0.035 0.000 1.262 222 L CA 0.008 54.878 54.840 0.050 0.000 0.837 222 L CB -2.294 39.813 42.059 0.079 0.000 1.689 222 L HN 0.983 nan 8.230 nan 0.000 0.890 223 G N -0.182 108.630 108.800 0.021 0.000 2.563 223 G HA2 0.478 4.430 3.960 -0.012 0.000 0.283 223 G HA3 0.478 4.430 3.960 -0.012 0.000 0.283 223 G C -1.513 173.396 174.900 0.015 0.000 1.309 223 G CA -0.473 44.636 45.100 0.015 0.000 1.022 223 G HN 0.141 nan 8.290 nan 0.000 0.501 224 P HA 0.026 nan 4.420 nan 0.000 0.223 224 P C 0.220 177.532 177.300 0.020 0.000 1.151 224 P CA 1.016 64.131 63.100 0.026 0.000 0.787 224 P CB 0.349 32.079 31.700 0.049 0.000 0.788 225 E N -0.809 119.403 120.200 0.021 0.000 2.210 225 E HA 0.508 4.851 4.350 -0.012 0.000 0.266 225 E C 0.000 176.605 176.600 0.008 0.000 0.883 225 E CA -0.929 55.480 56.400 0.016 0.000 0.761 225 E CB 1.226 30.940 29.700 0.024 0.000 1.156 225 E HN -0.219 nan 8.360 nan 0.000 0.412 226 K N 1.864 122.266 120.400 0.003 0.000 2.382 226 K HA 0.048 4.361 4.320 -0.012 0.000 0.275 226 K C 0.406 177.004 176.600 -0.004 0.000 1.009 226 K CA -0.102 56.184 56.287 -0.001 0.000 0.970 226 K CB 0.000 32.499 32.500 -0.003 0.000 0.934 226 K HN 0.707 nan 8.250 nan 0.000 0.479 227 Q N -1.980 117.815 119.800 -0.010 0.000 2.480 227 Q HA -0.126 4.206 4.340 -0.012 0.000 0.265 227 Q C -0.716 175.273 176.000 -0.017 0.000 1.072 227 Q CA 1.126 56.919 55.803 -0.016 0.000 1.018 227 Q CB -1.954 26.776 28.738 -0.013 0.000 1.433 227 Q HN 0.517 nan 8.270 nan 0.000 0.513 228 V N 0.302 120.208 119.914 -0.014 0.000 2.531 228 V HA 0.350 4.463 4.120 -0.012 0.000 0.301 228 V C 0.364 176.443 176.094 -0.024 0.000 1.034 228 V CA -0.827 61.467 62.300 -0.010 0.000 0.865 228 V CB 1.878 33.707 31.823 0.010 0.000 0.995 228 V HN 0.252 nan 8.190 nan 0.000 0.424 229 R N 3.183 123.655 120.500 -0.047 0.000 2.504 229 R HA 0.005 4.338 4.340 -0.012 0.000 0.291 229 R C -0.018 176.248 176.300 -0.057 0.000 0.974 229 R CA 0.162 56.207 56.100 -0.091 0.000 1.077 229 R CB 0.172 30.381 30.300 -0.151 0.000 0.926 229 R HN 0.765 nan 8.270 nan 0.000 0.407 230 N N 2.528 121.195 118.700 -0.054 0.000 2.498 230 N HA 0.123 4.856 4.740 -0.012 0.000 0.287 230 N C -1.448 174.027 175.510 -0.059 0.000 1.097 230 N CA -0.275 52.746 53.050 -0.048 0.000 0.973 230 N CB 1.276 39.760 38.487 -0.005 0.000 1.153 230 N HN 0.481 nan 8.380 nan 0.000 0.472 231 E N 2.229 122.231 120.200 -0.331 0.000 2.277 231 E HA 0.392 4.735 4.350 -0.012 0.000 0.266 231 E C -1.908 174.293 176.600 -0.665 0.000 0.901 231 E CA -1.728 54.268 56.400 -0.672 0.000 0.782 231 E CB 1.749 30.441 29.700 -1.679 0.000 1.228 231 E HN 0.368 nan 8.360 nan 0.000 0.424 232 P HA -0.128 nan 4.420 nan 0.000 0.222 232 P C 0.359 177.615 177.300 -0.073 0.000 1.147 232 P CA 0.861 63.816 63.100 -0.242 0.000 0.790 232 P CB -0.013 31.559 31.700 -0.214 0.000 0.780 233 W N -1.038 120.282 121.300 0.033 0.000 2.525 233 W HA 0.021 4.675 4.660 -0.009 0.000 0.259 233 W C 0.926 177.474 176.519 0.049 0.000 1.253 233 W CA 0.314 57.684 57.345 0.043 0.000 1.262 233 W CB -2.222 27.264 29.460 0.044 0.000 1.122 233 W HN -0.152 nan 8.180 nan 0.000 0.607 234 N N 1.284 120.040 118.700 0.093 0.000 2.571 234 N HA -0.073 4.660 4.740 -0.012 0.000 0.189 234 N C 1.255 176.826 175.510 0.101 0.000 1.154 234 N CA 0.566 53.689 53.050 0.123 0.000 0.907 234 N CB -0.410 38.091 38.487 0.023 0.000 0.977 234 N HN 0.290 nan 8.380 nan 0.000 0.449 235 I N 0.620 121.248 120.570 0.096 0.000 2.614 235 I HA -0.217 3.946 4.170 -0.012 0.000 0.258 235 I C 2.026 178.206 176.117 0.105 0.000 1.189 235 I CA 0.802 62.154 61.300 0.087 0.000 1.462 235 I CB -0.081 37.962 38.000 0.071 0.000 1.092 235 I HN 0.111 nan 8.210 nan 0.000 0.442 236 S N 0.036 115.810 115.700 0.125 0.000 2.406 236 S HA -0.110 4.353 4.470 -0.012 0.000 0.228 236 S C 2.042 176.711 174.600 0.115 0.000 1.020 236 S CA 1.034 59.303 58.200 0.115 0.000 0.965 236 S CB -0.884 62.386 63.200 0.118 0.000 0.798 236 S HN 0.468 nan 8.310 nan 0.000 0.488 237 I N 2.104 122.748 120.570 0.124 0.000 2.179 237 I HA -0.179 3.984 4.170 -0.012 0.000 0.242 237 I C 2.781 178.982 176.117 0.139 0.000 1.088 237 I CA 1.332 62.706 61.300 0.124 0.000 1.357 237 I CB -0.589 37.479 38.000 0.114 0.000 1.051 237 I HN 0.278 nan 8.210 nan 0.000 0.409 238 S N 0.667 116.441 115.700 0.124 0.000 2.353 238 S HA -0.232 4.231 4.470 -0.012 0.000 0.222 238 S C 2.278 176.978 174.600 0.166 0.000 1.035 238 S CA 1.509 59.793 58.200 0.140 0.000 1.025 238 S CB -0.500 62.766 63.200 0.111 0.000 0.902 238 S HN 0.561 nan 8.310 nan 0.000 0.440 239 A N 1.661 124.557 122.820 0.128 0.000 1.908 239 A HA -0.145 4.167 4.320 -0.012 0.000 0.218 239 A C 2.097 179.739 177.584 0.097 0.000 1.181 239 A CA 1.365 53.465 52.037 0.106 0.000 0.627 239 A CB -0.462 18.591 19.000 0.088 0.000 0.818 239 A HN 0.353 nan 8.150 nan 0.000 0.445 240 E N -1.215 119.049 120.200 0.106 0.000 2.047 240 E HA -0.185 4.158 4.350 -0.012 0.000 0.191 240 E C 1.844 178.490 176.600 0.078 0.000 0.987 240 E CA 1.472 57.922 56.400 0.084 0.000 0.799 240 E CB -0.569 29.186 29.700 0.092 0.000 0.752 240 E HN 0.811 nan 8.360 nan 0.000 0.449 241 Y N 1.355 121.679 120.300 0.040 0.000 2.145 241 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 241 Y C 2.216 178.134 175.900 0.030 0.000 1.145 241 Y CA 1.573 59.694 58.100 0.034 0.000 1.148 241 Y CB -0.333 38.149 38.460 0.037 0.000 0.981 241 Y HN -0.076 nan 8.280 nan 0.000 0.507 242 I N 0.249 120.846 120.570 0.044 0.000 2.179 242 I HA -0.320 3.843 4.170 -0.012 0.000 0.242 242 I C 2.734 178.803 176.117 -0.080 0.000 1.088 242 I CA 1.220 62.517 61.300 -0.005 0.000 1.357 242 I CB -0.876 37.190 38.000 0.108 0.000 1.051 242 I HN 0.341 nan 8.210 nan 0.000 0.409 243 A N 0.138 122.933 122.820 -0.040 0.000 1.873 243 A HA -0.331 3.982 4.320 -0.012 0.000 0.218 243 A C 2.339 179.877 177.584 -0.077 0.000 1.193 243 A CA 2.231 54.246 52.037 -0.037 0.000 0.629 243 A CB -0.852 18.144 19.000 -0.008 0.000 0.826 243 A HN 0.523 nan 8.150 nan 0.000 0.447 244 Q N -0.674 119.054 119.800 -0.119 0.000 2.050 244 Q HA -0.116 4.217 4.340 -0.012 0.000 0.202 244 Q C 2.023 177.920 176.000 -0.172 0.000 0.980 244 Q CA 1.851 57.574 55.803 -0.133 0.000 0.840 244 Q CB -0.186 28.467 28.738 -0.141 0.000 0.898 244 Q HN 0.396 nan 8.270 nan 0.000 0.424 245 V N 1.131 120.872 119.914 -0.288 0.000 2.427 245 V HA -0.196 3.917 4.120 -0.012 0.000 0.248 245 V C 1.956 177.969 176.094 -0.135 0.000 1.051 245 V CA 1.573 63.714 62.300 -0.265 0.000 1.048 245 V CB -0.233 31.315 31.823 -0.459 0.000 0.666 245 V HN 0.250 nan 8.190 nan 0.000 0.456 246 K N -0.159 120.177 120.400 -0.107 0.000 2.426 246 K HA 0.181 4.494 4.320 -0.012 0.000 0.193 246 K C 1.439 178.012 176.600 -0.046 0.000 1.028 246 K CA 0.767 57.019 56.287 -0.058 0.000 1.047 246 K CB -0.069 32.410 32.500 -0.036 0.000 0.821 246 K HN 0.531 nan 8.250 nan 0.000 0.513 247 G N 1.454 110.221 108.800 -0.055 0.000 2.305 247 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.287 247 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.287 247 G C 0.250 175.135 174.900 -0.026 0.000 1.036 247 G CA 0.729 45.806 45.100 -0.039 0.000 0.887 247 G HN 0.365 nan 8.290 nan 0.000 0.505 248 I N -1.203 119.352 120.570 -0.024 0.000 3.206 248 I HA 0.919 5.082 4.170 -0.012 0.000 0.313 248 I C 0.847 176.960 176.117 -0.007 0.000 1.103 248 I CA -0.404 60.889 61.300 -0.012 0.000 0.985 248 I CB 1.316 39.312 38.000 -0.006 0.000 1.240 248 I HN 1.214 nan 8.210 nan 0.000 0.464 249 S N 0.594 116.295 115.700 0.001 0.000 2.562 249 S HA 0.297 4.760 4.470 -0.012 0.000 0.281 249 S C 1.180 175.788 174.600 0.012 0.000 1.333 249 S CA 0.305 58.509 58.200 0.006 0.000 1.052 249 S CB 0.797 64.002 63.200 0.009 0.000 0.884 249 S HN 1.329 nan 8.310 nan 0.000 0.506 250 V N 4.058 123.981 119.914 0.016 0.000 2.490 250 V HA -0.085 4.027 4.120 -0.012 0.000 0.250 250 V C 2.608 178.721 176.094 0.031 0.000 1.061 250 V CA 2.184 64.500 62.300 0.026 0.000 1.064 250 V CB -1.212 30.630 31.823 0.031 0.000 0.670 250 V HN 0.935 nan 8.190 nan 0.000 0.461 251 E N 0.707 120.922 120.200 0.026 0.000 2.110 251 E HA -0.228 4.115 4.350 -0.012 0.000 0.193 251 E C 2.225 178.842 176.600 0.028 0.000 0.988 251 E CA 1.553 57.969 56.400 0.027 0.000 0.804 251 E CB -0.263 29.451 29.700 0.023 0.000 0.745 251 E HN 0.675 nan 8.360 nan 0.000 0.458 252 E N -0.469 119.746 120.200 0.024 0.000 2.077 252 E HA -0.151 4.192 4.350 -0.012 0.000 0.193 252 E C 1.960 178.580 176.600 0.033 0.000 0.989 252 E CA 1.448 57.863 56.400 0.025 0.000 0.800 252 E CB 0.123 29.834 29.700 0.019 0.000 0.746 252 E HN 0.205 nan 8.360 nan 0.000 0.452 253 V N 1.306 121.241 119.914 0.035 0.000 2.295 253 V HA -0.279 3.834 4.120 -0.012 0.000 0.246 253 V C 2.417 178.542 176.094 0.053 0.000 1.049 253 V CA 1.724 64.052 62.300 0.046 0.000 1.024 253 V CB -0.460 31.392 31.823 0.049 0.000 0.648 253 V HN 0.300 nan 8.190 nan 0.000 0.447 254 I N -0.095 120.505 120.570 0.049 0.000 2.163 254 I HA -0.263 3.900 4.170 -0.012 0.000 0.243 254 I C 2.585 178.730 176.117 0.046 0.000 1.085 254 I CA 1.800 63.130 61.300 0.051 0.000 1.347 254 I CB -0.412 37.616 38.000 0.048 0.000 1.044 254 I HN 0.367 nan 8.210 nan 0.000 0.408 255 E N 0.136 120.361 120.200 0.041 0.000 2.047 255 E HA -0.163 4.180 4.350 -0.012 0.000 0.191 255 E C 2.336 178.961 176.600 0.041 0.000 0.987 255 E CA 1.378 57.800 56.400 0.037 0.000 0.799 255 E CB -0.027 29.692 29.700 0.032 0.000 0.752 255 E HN 0.278 nan 8.360 nan 0.000 0.449 256 V N 1.357 121.299 119.914 0.046 0.000 2.323 256 V HA -0.244 3.869 4.120 -0.012 0.000 0.244 256 V C 2.723 178.856 176.094 0.066 0.000 1.041 256 V CA 2.149 64.483 62.300 0.056 0.000 1.025 256 V CB -0.987 30.870 31.823 0.057 0.000 0.656 256 V HN 0.500 nan 8.190 nan 0.000 0.451 257 T N -2.562 112.032 114.554 0.068 0.000 2.788 257 T HA -0.211 4.132 4.350 -0.012 0.000 0.268 257 T C 1.777 176.504 174.700 0.046 0.000 1.044 257 T CA 2.066 64.210 62.100 0.073 0.000 1.139 257 T CB -0.728 68.190 68.868 0.083 0.000 0.867 257 T HN 0.437 nan 8.240 nan 0.000 0.454 258 T N 1.321 115.900 114.554 0.043 0.000 2.821 258 T HA -0.048 4.295 4.350 -0.012 0.000 0.267 258 T C 2.082 176.794 174.700 0.019 0.000 1.046 258 T CA 1.307 63.427 62.100 0.033 0.000 1.139 258 T CB -0.377 68.514 68.868 0.038 0.000 0.871 258 T HN 0.302 nan 8.240 nan 0.000 0.454 259 Q N 1.341 121.156 119.800 0.025 0.000 2.084 259 Q HA -0.025 4.308 4.340 -0.012 0.000 0.202 259 Q C 2.169 178.167 176.000 -0.003 0.000 0.978 259 Q CA 1.258 57.074 55.803 0.021 0.000 0.844 259 Q CB -0.321 28.439 28.738 0.037 0.000 0.898 259 Q HN 0.349 nan 8.270 nan 0.000 0.426 260 N N -0.387 118.312 118.700 -0.002 0.000 2.188 260 N HA -0.099 4.634 4.740 -0.012 0.000 0.184 260 N C 1.363 176.640 175.510 -0.388 0.000 1.018 260 N CA 1.278 54.279 53.050 -0.081 0.000 0.858 260 N CB -0.399 38.149 38.487 0.102 0.000 0.989 260 N HN 0.330 nan 8.380 nan 0.000 0.426 261 A N 0.840 123.539 122.820 -0.202 0.000 1.930 261 A HA -0.018 4.294 4.320 -0.012 0.000 0.217 261 A C 2.308 179.845 177.584 -0.078 0.000 1.175 261 A CA 0.830 52.779 52.037 -0.147 0.000 0.627 261 A CB -0.606 18.420 19.000 0.043 0.000 0.815 261 A HN 0.210 nan 8.150 nan 0.000 0.443 262 L N -0.791 120.401 121.223 -0.051 0.000 2.156 262 L HA -0.122 4.211 4.340 -0.012 0.000 0.208 262 L C 3.127 179.967 176.870 -0.050 0.000 1.095 262 L CA 1.485 56.320 54.840 -0.008 0.000 0.770 262 L CB -0.412 41.653 42.059 0.009 0.000 0.914 262 L HN 0.498 nan 8.230 nan 0.000 0.439 263 K N 0.289 120.612 120.400 -0.129 0.000 2.044 263 K HA -0.088 4.225 4.320 -0.012 0.000 0.204 263 K C 1.948 178.417 176.600 -0.218 0.000 1.049 263 K CA 1.347 57.570 56.287 -0.107 0.000 0.945 263 K CB -1.110 31.384 32.500 -0.009 0.000 0.724 263 K HN 0.209 nan 8.250 nan 0.000 0.440 264 L N -0.359 120.500 121.223 -0.606 0.000 2.012 264 L HA 0.153 4.486 4.340 -0.012 0.000 0.210 264 L C 0.273 176.808 176.870 -0.557 0.000 1.073 264 L CA 1.551 55.915 54.840 -0.793 0.000 0.748 264 L CB -0.368 40.821 42.059 -1.449 0.000 0.891 264 L HN 0.278 nan 8.230 nan 0.000 0.431 265 F N 0.628 120.470 119.950 -0.180 0.000 2.309 265 F HA 0.404 4.923 4.527 -0.014 0.000 0.366 265 F C -1.592 174.165 175.800 -0.071 0.000 1.104 265 F CA -2.542 55.393 58.000 -0.108 0.000 1.179 265 F CB 0.089 39.023 39.000 -0.109 0.000 1.437 265 F HN -0.013 nan 8.300 nan 0.000 0.528 266 P HA -0.120 nan 4.420 nan 0.000 0.222 266 P C 1.112 178.451 177.300 0.065 0.000 1.147 266 P CA 1.284 64.418 63.100 0.056 0.000 0.790 266 P CB 0.232 31.952 31.700 0.034 0.000 0.780 267 K N -1.174 119.272 120.400 0.077 0.000 2.432 267 K HA 0.001 4.313 4.320 -0.012 0.000 0.196 267 K C 1.741 178.386 176.600 0.074 0.000 1.038 267 K CA 0.143 56.471 56.287 0.069 0.000 0.986 267 K CB -0.522 32.005 32.500 0.045 0.000 0.782 267 K HN 0.047 nan 8.250 nan 0.000 0.485 268 L N 1.777 123.040 121.223 0.066 0.000 1.989 268 L HA -0.297 4.035 4.340 -0.012 0.000 0.211 268 L C 2.652 179.547 176.870 0.042 0.000 1.071 268 L CA 2.339 57.200 54.840 0.035 0.000 0.749 268 L CB -0.751 41.349 42.059 0.068 0.000 0.890 268 L HN 0.114 nan 8.230 nan 0.000 0.431 269 R N -1.142 119.395 120.500 0.063 0.000 2.103 269 R HA -0.251 4.082 4.340 -0.012 0.000 0.242 269 R C 2.389 178.738 176.300 0.080 0.000 1.142 269 R CA 2.172 58.310 56.100 0.062 0.000 0.960 269 R CB -2.213 28.126 30.300 0.065 0.000 0.858 269 R HN 0.812 nan 8.270 nan 0.000 0.439 270 H N -0.312 118.760 119.070 0.004 0.000 2.343 270 H HA 0.084 4.633 4.556 -0.012 0.000 0.303 270 H C 2.369 177.696 175.328 -0.002 0.000 1.068 270 H CA 1.773 57.822 56.048 0.002 0.000 1.359 270 H CB -0.071 29.692 29.762 0.001 0.000 1.402 270 H HN 0.352 nan 8.280 nan 0.000 0.515 271 L N 1.300 122.517 121.223 -0.010 0.000 2.456 271 L HA 0.137 4.470 4.340 -0.012 0.000 0.224 271 L C 1.567 178.393 176.870 -0.074 0.000 1.148 271 L CA 0.948 55.750 54.840 -0.063 0.000 0.825 271 L CB -1.164 40.879 42.059 -0.026 0.000 0.937 271 L HN 0.076 nan 8.230 nan 0.000 0.450 272 L N 0.000 121.190 121.223 -0.055 0.000 2.949 272 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 272 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502