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 3kl9_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMTTLFSKIK EVTELAAVSG HEAPVRAYLR EKLTPHVDEV VTDGLGGIFG DATA SEQUENCE IKHSEAVDAP RVLVASHMDE VGFMVSEIKP DGTFRVVEIG GWNPMVVSSQ DATA SEQUENCE RFKLLTRDGH EIPVISGXXX XXXXXXXXXX XXPAIADIVF DGGFADKAEA DATA SEQUENCE ESFGIRPGDT IVPDSSAILT ANEKNIISKA WDNRYGVLMV SELAEALSGQ DATA SEQUENCE KLGNELYLGS NVQEEVGLRG AHTSTTKFDP EVFLAVDCSP AGDVYGGQGK DATA SEQUENCE IGDGTLIRFY DPGHLLLPGM KDFLLTTAEE AGIKYQYYCG KGGTDAGAAH DATA SEQUENCE LKNGGVPSTT IGVCARYIHS HQTLYAMDDF LEAQAFLQAL VKKLDRSTVD DATA SEQUENCE LIKHY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.623 174.600 0.039 0.000 1.055 0 S CA 0.000 58.219 58.200 0.033 0.000 1.107 0 S CB 0.000 63.218 63.200 0.030 0.000 0.593 1 M N 2.739 122.359 119.600 0.033 0.000 2.229 1 M HA 0.001 4.485 4.480 0.007 0.000 0.264 1 M C 2.027 178.366 176.300 0.064 0.000 1.063 1 M CA 1.610 56.931 55.300 0.036 0.000 1.114 1 M CB -2.048 30.557 32.600 0.008 0.000 1.387 1 M HN 0.762 nan 8.290 nan 0.000 0.420 2 T N 0.788 115.378 114.554 0.060 0.000 2.708 2 T HA -0.112 4.242 4.350 0.007 0.000 0.266 2 T C 1.838 176.609 174.700 0.119 0.000 1.037 2 T CA 2.079 64.240 62.100 0.101 0.000 1.146 2 T CB -0.287 68.619 68.868 0.063 0.000 0.865 2 T HN 0.402 nan 8.240 nan 0.000 0.435 3 T N 2.645 117.240 114.554 0.067 0.000 2.746 3 T HA 0.049 4.403 4.350 0.007 0.000 0.267 3 T C 1.914 176.630 174.700 0.027 0.000 1.039 3 T CA 0.581 62.707 62.100 0.044 0.000 1.142 3 T CB -0.404 68.484 68.868 0.033 0.000 0.866 3 T HN 0.158 nan 8.240 nan 0.000 0.444 4 L N 0.238 121.481 121.223 0.033 0.000 2.012 4 L HA -0.086 4.258 4.340 0.007 0.000 0.210 4 L C 2.288 179.151 176.870 -0.013 0.000 1.073 4 L CA 1.916 56.749 54.840 -0.012 0.000 0.748 4 L CB -0.524 41.534 42.059 -0.003 0.000 0.891 4 L HN 0.304 nan 8.230 nan 0.000 0.431 5 F N 0.070 119.969 119.950 -0.084 0.000 2.171 5 F HA -0.236 4.295 4.527 0.006 0.000 0.300 5 F C 2.521 178.287 175.800 -0.057 0.000 1.090 5 F CA 1.719 59.666 58.000 -0.089 0.000 1.293 5 F CB -0.066 38.881 39.000 -0.087 0.000 1.013 5 F HN 0.011 nan 8.300 nan 0.000 0.486 6 S N 0.436 116.010 115.700 -0.211 0.000 2.368 6 S HA -0.188 4.286 4.470 0.007 0.000 0.225 6 S C 1.844 176.313 174.600 -0.218 0.000 1.030 6 S CA 1.493 59.536 58.200 -0.263 0.000 0.999 6 S CB -0.252 62.906 63.200 -0.069 0.000 0.844 6 S HN 0.408 nan 8.310 nan 0.000 0.459 7 K N 0.626 120.949 120.400 -0.129 0.000 2.097 7 K HA 0.066 4.390 4.320 0.007 0.000 0.205 7 K C 1.943 178.484 176.600 -0.097 0.000 1.050 7 K CA 1.026 57.273 56.287 -0.067 0.000 0.938 7 K CB -0.242 32.240 32.500 -0.031 0.000 0.718 7 K HN 0.315 nan 8.250 nan 0.000 0.442 8 I N 1.265 121.746 120.570 -0.148 0.000 2.202 8 I HA -0.281 3.893 4.170 0.007 0.000 0.242 8 I C 2.521 178.555 176.117 -0.139 0.000 1.091 8 I CA 1.151 62.408 61.300 -0.072 0.000 1.368 8 I CB -0.173 37.779 38.000 -0.079 0.000 1.058 8 I HN 0.124 nan 8.210 nan 0.000 0.410 9 K N 1.011 121.183 120.400 -0.380 0.000 2.074 9 K HA -0.299 4.025 4.320 0.007 0.000 0.209 9 K C 2.099 178.587 176.600 -0.186 0.000 1.048 9 K CA 2.021 58.086 56.287 -0.369 0.000 0.926 9 K CB -0.123 31.993 32.500 -0.641 0.000 0.713 9 K HN 0.311 nan 8.250 nan 0.000 0.444 10 E N 0.123 120.223 120.200 -0.167 0.000 2.031 10 E HA -0.183 4.171 4.350 0.007 0.000 0.193 10 E C 1.949 178.458 176.600 -0.153 0.000 0.994 10 E CA 1.917 58.251 56.400 -0.110 0.000 0.800 10 E CB 0.006 29.677 29.700 -0.048 0.000 0.752 10 E HN 0.307 nan 8.360 nan 0.000 0.447 11 V N -0.399 119.388 119.914 -0.212 0.000 2.427 11 V HA -0.162 3.962 4.120 0.007 0.000 0.248 11 V C 2.485 178.501 176.094 -0.129 0.000 1.051 11 V CA 2.041 64.158 62.300 -0.305 0.000 1.048 11 V CB -1.463 30.146 31.823 -0.356 0.000 0.666 11 V HN 0.408 nan 8.190 nan 0.000 0.456 12 T N -1.967 112.575 114.554 -0.019 0.000 3.035 12 T HA -0.007 4.347 4.350 0.007 0.000 0.268 12 T C 1.545 176.261 174.700 0.026 0.000 1.109 12 T CA 1.383 63.518 62.100 0.058 0.000 1.119 12 T CB -0.393 68.574 68.868 0.165 0.000 0.900 12 T HN 0.647 nan 8.240 nan 0.000 0.503 13 E N 0.359 120.552 120.200 -0.012 0.000 2.474 13 E HA 0.280 4.634 4.350 0.007 0.000 0.194 13 E C 0.096 176.696 176.600 -0.001 0.000 1.041 13 E CA -0.313 56.087 56.400 0.000 0.000 0.874 13 E CB 0.066 29.760 29.700 -0.010 0.000 0.914 13 E HN 0.537 nan 8.360 nan 0.000 0.498 14 L N 1.112 122.318 121.223 -0.029 0.000 2.467 14 L HA 0.126 4.470 4.340 0.007 0.000 0.270 14 L C 0.207 177.086 176.870 0.015 0.000 1.205 14 L CA -0.362 54.468 54.840 -0.018 0.000 0.828 14 L CB 0.496 42.515 42.059 -0.066 0.000 1.101 14 L HN -0.017 nan 8.230 nan 0.000 0.479 15 A N 2.722 125.563 122.820 0.036 0.000 2.285 15 A HA 0.791 5.115 4.320 0.007 0.000 0.310 15 A C -0.363 177.261 177.584 0.065 0.000 1.266 15 A CA -0.264 51.809 52.037 0.060 0.000 0.832 15 A CB 0.982 20.026 19.000 0.074 0.000 1.163 15 A HN 0.750 nan 8.150 nan 0.000 0.499 16 A N 3.123 125.984 122.820 0.069 0.000 2.626 16 A HA 0.554 4.878 4.320 0.007 0.000 0.293 16 A C -0.697 176.941 177.584 0.089 0.000 1.111 16 A CA -0.233 51.853 52.037 0.082 0.000 0.874 16 A CB 0.244 19.284 19.000 0.066 0.000 1.451 16 A HN 0.985 nan 8.150 nan 0.000 0.396 17 V N 1.403 121.377 119.914 0.099 0.000 3.083 17 V HA 0.340 4.464 4.120 0.007 0.000 0.306 17 V C 1.142 177.317 176.094 0.134 0.000 1.077 17 V CA -0.101 62.253 62.300 0.090 0.000 1.073 17 V CB 1.855 33.705 31.823 0.044 0.000 1.081 17 V HN 0.928 nan 8.190 nan 0.000 0.474 18 S N 2.442 118.205 115.700 0.105 0.000 2.573 18 S HA 0.274 4.748 4.470 0.007 0.000 0.297 18 S C 1.229 175.939 174.600 0.183 0.000 1.280 18 S CA 0.634 58.898 58.200 0.106 0.000 1.061 18 S CB 0.170 63.404 63.200 0.057 0.000 0.812 18 S HN 1.608 nan 8.310 nan 0.000 0.500 19 G N 2.119 110.974 108.800 0.092 0.000 2.234 19 G HA2 -0.248 3.716 3.960 0.007 0.000 0.260 19 G HA3 -0.248 3.716 3.960 0.007 0.000 0.260 19 G C 0.137 174.902 174.900 -0.225 0.000 0.987 19 G CA 0.257 45.336 45.100 -0.036 0.000 0.625 19 G HN 0.851 nan 8.290 nan 0.000 0.532 20 H N 0.646 119.732 119.070 0.027 0.000 2.587 20 H HA 0.188 4.748 4.556 0.007 0.000 0.245 20 H C 0.943 176.292 175.328 0.034 0.000 1.238 20 H CA 0.358 56.423 56.048 0.029 0.000 0.963 20 H CB 0.410 30.189 29.762 0.028 0.000 1.904 20 H HN 0.652 nan 8.280 nan 0.000 0.584 21 E N 0.360 120.616 120.200 0.093 0.000 2.419 21 E HA 0.127 4.480 4.350 0.007 0.000 0.190 21 E C 1.482 178.117 176.600 0.058 0.000 1.040 21 E CA 0.048 56.494 56.400 0.076 0.000 0.900 21 E CB 0.236 29.975 29.700 0.066 0.000 1.054 21 E HN 0.311 nan 8.360 nan 0.000 0.462 22 A N 2.786 125.641 122.820 0.057 0.000 1.915 22 A HA -0.179 4.145 4.320 0.007 0.000 0.220 22 A C -0.131 177.488 177.584 0.058 0.000 1.198 22 A CA 1.671 53.738 52.037 0.050 0.000 0.647 22 A CB -1.480 17.549 19.000 0.049 0.000 0.825 22 A HN 0.296 nan 8.150 nan 0.000 0.456 23 P HA -0.028 nan 4.420 nan 0.000 0.221 23 P C 1.420 178.766 177.300 0.077 0.000 1.150 23 P CA 0.952 64.092 63.100 0.068 0.000 0.800 23 P CB -0.050 31.688 31.700 0.063 0.000 0.787 24 V N -0.146 119.804 119.914 0.060 0.000 2.488 24 V HA -0.107 4.017 4.120 0.007 0.000 0.246 24 V C 2.663 178.818 176.094 0.102 0.000 1.046 24 V CA 1.338 63.672 62.300 0.058 0.000 1.053 24 V CB -0.955 30.870 31.823 0.003 0.000 0.679 24 V HN 0.034 nan 8.190 nan 0.000 0.458 25 R N 0.869 121.407 120.500 0.063 0.000 2.091 25 R HA -0.181 4.163 4.340 0.007 0.000 0.238 25 R C 2.265 178.596 176.300 0.051 0.000 1.136 25 R CA 1.805 57.929 56.100 0.041 0.000 0.959 25 R CB -0.475 29.840 30.300 0.026 0.000 0.856 25 R HN 0.458 nan 8.270 nan 0.000 0.437 26 A N -0.047 122.812 122.820 0.065 0.000 1.972 26 A HA -0.224 4.100 4.320 0.007 0.000 0.219 26 A C 2.005 179.627 177.584 0.063 0.000 1.169 26 A CA 1.403 53.471 52.037 0.053 0.000 0.635 26 A CB -0.827 18.208 19.000 0.058 0.000 0.810 26 A HN 0.676 nan 8.150 nan 0.000 0.446 27 Y N 0.112 120.404 120.300 -0.013 0.000 2.200 27 Y HA -0.071 4.483 4.550 0.007 0.000 0.290 27 Y C 1.839 177.724 175.900 -0.024 0.000 1.137 27 Y CA 1.810 59.900 58.100 -0.015 0.000 1.163 27 Y CB -0.238 38.214 38.460 -0.014 0.000 0.988 27 Y HN 0.187 nan 8.280 nan 0.000 0.518 28 L N 0.051 121.313 121.223 0.066 0.000 2.217 28 L HA -0.097 4.247 4.340 0.007 0.000 0.211 28 L C 2.698 179.503 176.870 -0.108 0.000 1.107 28 L CA 1.187 55.998 54.840 -0.048 0.000 0.783 28 L CB -0.431 41.639 42.059 0.019 0.000 0.919 28 L HN 0.172 nan 8.230 nan 0.000 0.442 29 R N 0.392 120.847 120.500 -0.075 0.000 2.070 29 R HA -0.220 4.124 4.340 0.007 0.000 0.233 29 R C 2.236 178.473 176.300 -0.106 0.000 1.137 29 R CA 1.716 57.772 56.100 -0.073 0.000 0.945 29 R CB -0.221 30.055 30.300 -0.040 0.000 0.845 29 R HN 0.259 nan 8.270 nan 0.000 0.430 30 E N 0.290 120.410 120.200 -0.135 0.000 2.204 30 E HA -0.183 4.170 4.350 0.007 0.000 0.195 30 E C 1.272 177.763 176.600 -0.183 0.000 0.990 30 E CA 1.166 57.475 56.400 -0.152 0.000 0.821 30 E CB 0.219 29.826 29.700 -0.156 0.000 0.750 30 E HN 0.383 nan 8.360 nan 0.000 0.477 31 K N -0.448 119.808 120.400 -0.240 0.000 2.323 31 K HA 0.004 4.328 4.320 0.007 0.000 0.197 31 K C 1.876 178.454 176.600 -0.037 0.000 1.043 31 K CA -0.002 56.181 56.287 -0.174 0.000 0.997 31 K CB 0.341 32.653 32.500 -0.312 0.000 0.807 31 K HN 0.044 nan 8.250 nan 0.000 0.497 32 L N 0.975 122.154 121.223 -0.073 0.000 2.145 32 L HA -0.023 4.321 4.340 0.007 0.000 0.201 32 L C 2.182 179.008 176.870 -0.072 0.000 1.075 32 L CA 1.706 56.522 54.840 -0.040 0.000 0.773 32 L CB -0.974 41.044 42.059 -0.068 0.000 0.936 32 L HN 0.061 nan 8.230 nan 0.000 0.451 33 T N 0.613 115.104 114.554 -0.106 0.000 2.620 33 T HA -0.186 4.168 4.350 0.007 0.000 0.267 33 T C -0.399 174.194 174.700 -0.179 0.000 1.044 33 T CA 2.133 64.160 62.100 -0.121 0.000 1.161 33 T CB -1.439 67.365 68.868 -0.106 0.000 0.862 33 T HN 0.238 nan 8.240 nan 0.000 0.438 34 P HA -0.037 nan 4.420 nan 0.000 0.225 34 P C 0.649 177.628 177.300 -0.535 0.000 1.148 34 P CA 1.007 63.825 63.100 -0.470 0.000 0.779 34 P CB 0.000 31.288 31.700 -0.687 0.000 0.780 35 H N -2.110 116.920 119.070 -0.065 0.000 2.512 35 H HA 0.437 4.997 4.556 0.006 0.000 0.276 35 H C -0.109 175.173 175.328 -0.077 0.000 1.126 35 H CA -0.081 55.929 56.048 -0.063 0.000 1.060 35 H CB 0.694 30.420 29.762 -0.059 0.000 1.646 35 H HN -0.062 nan 8.280 nan 0.000 0.571 36 V N 0.761 120.654 119.914 -0.034 0.000 3.147 36 V HA 0.016 4.140 4.120 0.007 0.000 0.299 36 V C 0.149 176.176 176.094 -0.113 0.000 1.302 36 V CA -0.729 61.519 62.300 -0.087 0.000 1.015 36 V CB 3.226 34.989 31.823 -0.101 0.000 1.086 36 V HN 0.135 nan 8.190 nan 0.000 0.437 37 D N 1.379 121.679 120.400 -0.166 0.000 2.234 37 D HA 0.055 4.699 4.640 0.007 0.000 0.205 37 D C 0.471 176.700 176.300 -0.119 0.000 0.962 37 D CA 0.970 54.892 54.000 -0.129 0.000 0.855 37 D CB 1.033 41.756 40.800 -0.128 0.000 0.951 37 D HN 0.643 nan 8.370 nan 0.000 0.500 38 E N -0.210 119.879 120.200 -0.184 0.000 2.366 38 E HA 0.401 4.755 4.350 0.007 0.000 0.278 38 E C -1.710 174.815 176.600 -0.124 0.000 0.923 38 E CA -0.545 55.780 56.400 -0.126 0.000 0.761 38 E CB 2.922 32.547 29.700 -0.126 0.000 1.231 38 E HN -0.309 nan 8.360 nan 0.000 0.443 39 V N 3.666 123.542 119.914 -0.063 0.000 2.487 39 V HA 0.525 4.649 4.120 0.007 0.000 0.298 39 V C -0.248 175.858 176.094 0.020 0.000 1.028 39 V CA -0.616 61.661 62.300 -0.038 0.000 0.860 39 V CB 1.364 33.168 31.823 -0.032 0.000 0.991 39 V HN 0.522 nan 8.190 nan 0.000 0.427 40 V N 1.751 121.705 119.914 0.067 0.000 3.074 40 V HA 0.876 5.000 4.120 0.007 0.000 0.314 40 V C -0.432 175.837 176.094 0.292 0.000 1.117 40 V CA -0.515 61.893 62.300 0.180 0.000 1.014 40 V CB 2.191 34.167 31.823 0.254 0.000 1.057 40 V HN 0.723 nan 8.190 nan 0.000 0.438 41 T N 1.398 116.155 114.554 0.338 0.000 2.906 41 T HA 0.566 4.920 4.350 0.007 0.000 0.295 41 T C -1.392 173.515 174.700 0.344 0.000 1.061 41 T CA -0.266 62.029 62.100 0.325 0.000 1.000 41 T CB 1.599 70.570 68.868 0.172 0.000 1.103 41 T HN 1.243 nan 8.240 nan 0.000 0.486 42 D N 0.841 121.430 120.400 0.316 0.000 2.387 42 D HA 0.384 5.028 4.640 0.007 0.000 0.255 42 D C 1.542 177.884 176.300 0.071 0.000 1.081 42 D CA -0.384 53.692 54.000 0.127 0.000 0.994 42 D CB 0.595 41.451 40.800 0.094 0.000 1.127 42 D HN 0.591 nan 8.370 nan 0.000 0.513 43 G N -0.288 108.515 108.800 0.005 0.000 2.485 43 G HA2 -0.191 3.773 3.960 0.007 0.000 0.221 43 G HA3 -0.191 3.773 3.960 0.007 0.000 0.221 43 G C 1.066 175.973 174.900 0.012 0.000 1.115 43 G CA 0.463 45.564 45.100 0.001 0.000 0.751 43 G HN 0.372 nan 8.290 nan 0.000 0.567 44 L N -0.420 120.819 121.223 0.027 0.000 2.585 44 L HA 0.390 4.734 4.340 0.007 0.000 0.226 44 L C 2.014 178.908 176.870 0.039 0.000 1.113 44 L CA 0.827 55.681 54.840 0.024 0.000 0.876 44 L CB 0.206 42.281 42.059 0.027 0.000 1.072 44 L HN 0.400 nan 8.230 nan 0.000 0.468 45 G N -1.682 107.160 108.800 0.070 0.000 2.205 45 G HA2 -0.159 3.805 3.960 0.007 0.000 0.180 45 G HA3 -0.159 3.805 3.960 0.007 0.000 0.180 45 G C 0.771 175.729 174.900 0.096 0.000 1.004 45 G CA -0.330 44.811 45.100 0.069 0.000 0.670 45 G HN 0.573 nan 8.290 nan 0.000 0.496 46 G N 0.675 109.574 108.800 0.165 0.000 2.340 46 G HA2 0.571 4.535 3.960 0.007 0.000 0.245 46 G HA3 0.571 4.535 3.960 0.007 0.000 0.245 46 G C 0.156 175.157 174.900 0.167 0.000 1.294 46 G CA 0.487 45.699 45.100 0.186 0.000 0.896 46 G HN 1.142 nan 8.290 nan 0.000 0.522 47 I N -0.305 120.174 120.570 -0.151 0.000 2.412 47 I HA 0.750 4.924 4.170 0.007 0.000 0.296 47 I C -0.832 174.965 176.117 -0.534 0.000 0.987 47 I CA -1.415 59.802 61.300 -0.138 0.000 1.180 47 I CB 1.511 39.451 38.000 -0.100 0.000 1.340 47 I HN 0.236 nan 8.210 nan 0.000 0.455 48 F N 2.766 122.715 119.950 -0.003 0.000 2.574 48 F HA 0.717 5.248 4.527 0.007 0.000 0.313 48 F C 0.630 176.324 175.800 -0.178 0.000 1.130 48 F CA -0.755 57.176 58.000 -0.113 0.000 0.936 48 F CB 2.288 41.126 39.000 -0.269 0.000 1.219 48 F HN 0.745 nan 8.300 nan 0.000 0.445 49 G N 3.117 111.896 108.800 -0.035 0.000 2.395 49 G HA2 0.620 4.584 3.960 0.007 0.000 0.283 49 G HA3 0.620 4.584 3.960 0.007 0.000 0.283 49 G C -0.781 173.961 174.900 -0.262 0.000 1.178 49 G CA -0.500 44.523 45.100 -0.129 0.000 0.837 49 G HN 0.586 nan 8.290 nan 0.000 0.518 50 I N 1.352 121.683 120.570 -0.397 0.000 2.362 50 I HA 0.313 4.487 4.170 0.007 0.000 0.289 50 I C 0.181 175.959 176.117 -0.564 0.000 0.994 50 I CA -0.594 60.311 61.300 -0.658 0.000 1.158 50 I CB 2.000 39.494 38.000 -0.844 0.000 1.315 50 I HN 0.228 nan 8.210 nan 0.000 0.451 51 K N 6.221 126.357 120.400 -0.439 0.000 2.347 51 K HA 0.302 4.626 4.320 0.007 0.000 0.262 51 K C -0.502 175.966 176.600 -0.221 0.000 1.052 51 K CA -0.694 55.418 56.287 -0.291 0.000 0.946 51 K CB 0.479 32.891 32.500 -0.146 0.000 1.220 51 K HN 0.526 nan 8.250 nan 0.000 0.450 52 H N 0.630 119.647 119.070 -0.088 0.000 2.771 52 H HA 0.010 4.570 4.556 0.007 0.000 0.364 52 H C 0.158 175.468 175.328 -0.030 0.000 1.133 52 H CA 0.294 56.308 56.048 -0.057 0.000 1.423 52 H CB 1.528 31.262 29.762 -0.047 0.000 1.425 52 H HN 0.458 nan 8.280 nan 0.000 0.606 53 S N 0.783 116.560 115.700 0.128 0.000 2.503 53 S HA 0.164 4.638 4.470 0.007 0.000 0.301 53 S C 0.933 175.559 174.600 0.043 0.000 1.087 53 S CA -0.735 57.504 58.200 0.064 0.000 1.042 53 S CB 1.248 64.478 63.200 0.051 0.000 1.043 53 S HN 0.659 nan 8.310 nan 0.000 0.489 54 E N 1.994 122.211 120.200 0.028 0.000 2.285 54 E HA 0.161 4.515 4.350 0.007 0.000 0.194 54 E C 0.831 177.437 176.600 0.010 0.000 0.997 54 E CA 0.369 56.777 56.400 0.014 0.000 0.845 54 E CB 0.067 29.774 29.700 0.011 0.000 0.782 54 E HN 0.756 nan 8.360 nan 0.000 0.491 55 A N 0.703 123.531 122.820 0.013 0.000 2.483 55 A HA 0.029 4.352 4.320 0.007 0.000 0.238 55 A C 1.537 179.126 177.584 0.008 0.000 1.070 55 A CA -0.222 51.820 52.037 0.009 0.000 0.770 55 A CB 0.505 19.511 19.000 0.010 0.000 1.008 55 A HN 0.018 nan 8.150 nan 0.000 0.497 56 V N 1.394 121.311 119.914 0.004 0.000 2.214 56 V HA -0.186 3.938 4.120 0.007 0.000 0.247 56 V C 1.394 177.490 176.094 0.004 0.000 1.051 56 V CA 2.612 64.913 62.300 0.002 0.000 1.003 56 V CB -0.554 31.269 31.823 0.000 0.000 0.635 56 V HN 0.975 nan 8.190 nan 0.000 0.447 57 D N -0.000 120.402 120.400 0.004 0.000 2.863 57 D HA 0.415 5.059 4.640 0.007 0.000 0.323 57 D C -0.017 176.287 176.300 0.008 0.000 1.286 57 D CA -0.087 53.917 54.000 0.005 0.000 0.921 57 D CB 0.067 40.868 40.800 0.001 0.000 1.024 57 D HN 0.430 nan 8.370 nan 0.000 0.505 58 A N 2.893 125.723 122.820 0.016 0.000 2.491 58 A HA 0.412 4.736 4.320 0.007 0.000 0.261 58 A C -2.067 175.534 177.584 0.029 0.000 1.101 58 A CA -0.844 51.206 52.037 0.022 0.000 0.772 58 A CB -0.020 19.001 19.000 0.035 0.000 1.043 58 A HN 0.369 nan 8.150 nan 0.000 0.501 59 P HA 0.205 nan 4.420 nan 0.000 0.274 59 P C -0.601 176.724 177.300 0.041 0.000 1.231 59 P CA -0.298 62.811 63.100 0.015 0.000 0.790 59 P CB 0.692 32.384 31.700 -0.014 0.000 0.951 60 R N 0.931 121.457 120.500 0.043 0.000 2.389 60 R HA 0.420 4.764 4.340 0.007 0.000 0.295 60 R C -0.518 175.809 176.300 0.044 0.000 1.075 60 R CA -0.547 55.593 56.100 0.067 0.000 1.005 60 R CB 0.583 30.873 30.300 -0.017 0.000 0.987 60 R HN 0.296 nan 8.270 nan 0.000 0.452 61 V N 5.271 125.241 119.914 0.093 0.000 2.444 61 V HA 0.259 4.383 4.120 0.007 0.000 0.294 61 V C -0.841 175.327 176.094 0.122 0.000 1.022 61 V CA -0.860 61.485 62.300 0.075 0.000 0.850 61 V CB 1.708 33.558 31.823 0.045 0.000 0.992 61 V HN 0.488 nan 8.190 nan 0.000 0.426 62 L N 6.997 128.300 121.223 0.134 0.000 2.287 62 L HA 0.710 5.054 4.340 0.007 0.000 0.287 62 L C -0.611 176.374 176.870 0.192 0.000 1.022 62 L CA 0.070 55.029 54.840 0.198 0.000 0.814 62 L CB 1.654 43.830 42.059 0.195 0.000 1.217 62 L HN 0.433 nan 8.230 nan 0.000 0.420 63 V N 5.424 125.430 119.914 0.154 0.000 2.334 63 V HA 0.848 4.971 4.120 0.007 0.000 0.281 63 V C 0.097 176.298 176.094 0.178 0.000 1.016 63 V CA -0.215 62.100 62.300 0.025 0.000 0.832 63 V CB 0.910 32.714 31.823 -0.031 0.000 0.999 63 V HN 0.948 nan 8.190 nan 0.000 0.439 64 A N 3.995 126.917 122.820 0.169 0.000 2.374 64 A HA 0.888 5.212 4.320 0.007 0.000 0.305 64 A C 0.109 177.780 177.584 0.144 0.000 1.053 64 A CA -0.278 51.965 52.037 0.345 0.000 0.726 64 A CB 1.810 21.248 19.000 0.730 0.000 1.229 64 A HN 0.865 nan 8.150 nan 0.000 0.431 65 S N 1.366 117.100 115.700 0.057 0.000 2.623 65 S HA 0.794 5.268 4.470 0.007 0.000 0.287 65 S C -0.126 174.532 174.600 0.097 0.000 1.123 65 S CA -0.371 57.825 58.200 -0.006 0.000 1.016 65 S CB 0.548 63.646 63.200 -0.170 0.000 1.233 65 S HN 1.195 nan 8.310 nan 0.000 0.512 66 H N -1.567 117.494 119.070 -0.014 0.000 2.894 66 H HA 0.457 5.017 4.556 0.006 0.000 0.367 66 H C -0.201 175.110 175.328 -0.028 0.000 1.144 66 H CA -0.914 55.135 56.048 0.002 0.000 1.180 66 H CB 1.212 30.995 29.762 0.036 0.000 1.758 66 H HN 0.567 nan 8.280 nan 0.000 0.541 67 M N 0.810 120.460 119.600 0.083 0.000 2.334 67 M HA -0.041 4.443 4.480 0.007 0.000 0.266 67 M C 0.176 176.514 176.300 0.064 0.000 1.082 67 M CA 0.539 55.848 55.300 0.015 0.000 1.141 67 M CB 0.009 32.621 32.600 0.020 0.000 1.380 67 M HN 0.604 nan 8.290 nan 0.000 0.440 68 D N 2.528 123.038 120.400 0.183 0.000 2.382 68 D HA 0.065 4.709 4.640 0.007 0.000 0.245 68 D C -0.361 176.034 176.300 0.157 0.000 1.120 68 D CA -0.004 54.089 54.000 0.154 0.000 0.890 68 D CB 0.935 41.810 40.800 0.125 0.000 1.201 68 D HN 0.411 nan 8.370 nan 0.000 0.433 69 E N -0.080 120.164 120.200 0.074 0.000 2.281 69 E HA 0.454 4.808 4.350 0.007 0.000 0.262 69 E C -0.175 176.413 176.600 -0.020 0.000 0.933 69 E CA -1.200 55.215 56.400 0.025 0.000 0.809 69 E CB 1.755 31.468 29.700 0.021 0.000 1.242 69 E HN 0.366 nan 8.360 nan 0.000 0.418 70 V N -1.140 118.690 119.914 -0.141 0.000 2.686 70 V HA 0.747 4.871 4.120 0.007 0.000 0.295 70 V C 0.400 176.601 176.094 0.178 0.000 1.055 70 V CA 0.668 62.866 62.300 -0.171 0.000 1.050 70 V CB 0.345 31.730 31.823 -0.730 0.000 0.984 70 V HN 0.936 nan 8.190 nan 0.000 0.482 71 G N 2.500 111.457 108.800 0.261 0.000 2.578 71 G HA2 0.657 4.621 3.960 0.007 0.000 0.302 71 G HA3 0.657 4.621 3.960 0.007 0.000 0.302 71 G C -1.694 173.018 174.900 -0.314 0.000 1.243 71 G CA -0.780 44.458 45.100 0.230 0.000 0.843 71 G HN 0.655 nan 8.290 nan 0.000 0.486 72 F N -0.648 119.270 119.950 -0.055 0.000 2.664 72 F HA 0.866 5.398 4.527 0.009 0.000 0.329 72 F C 0.211 175.865 175.800 -0.244 0.000 1.090 72 F CA -0.852 57.002 58.000 -0.244 0.000 0.978 72 F CB 2.569 41.241 39.000 -0.547 0.000 1.378 72 F HN 0.473 nan 8.300 nan 0.000 0.495 73 M N 1.043 120.598 119.600 -0.075 0.000 2.378 73 M HA 0.535 5.019 4.480 0.007 0.000 0.289 73 M C -1.838 174.349 176.300 -0.188 0.000 1.136 73 M CA -0.786 54.431 55.300 -0.138 0.000 0.917 73 M CB 1.840 34.385 32.600 -0.091 0.000 1.669 73 M HN 0.284 nan 8.290 nan 0.000 0.461 74 V N 3.933 123.723 119.914 -0.206 0.000 2.485 74 V HA 0.061 4.185 4.120 0.007 0.000 0.287 74 V C 1.012 177.048 176.094 -0.096 0.000 1.022 74 V CA 0.882 63.073 62.300 -0.182 0.000 1.067 74 V CB 0.689 32.405 31.823 -0.179 0.000 0.967 74 V HN 1.054 nan 8.190 nan 0.000 0.479 75 S N 2.931 118.585 115.700 -0.076 0.000 2.483 75 S HA 0.181 4.655 4.470 0.007 0.000 0.221 75 S C 0.379 174.975 174.600 -0.007 0.000 1.030 75 S CA 0.181 58.358 58.200 -0.038 0.000 0.925 75 S CB 0.117 63.294 63.200 -0.040 0.000 0.795 75 S HN 0.940 nan 8.310 nan 0.000 0.511 76 E N -0.307 119.904 120.200 0.018 0.000 2.416 76 E HA 0.540 4.894 4.350 0.007 0.000 0.280 76 E C -1.771 174.893 176.600 0.107 0.000 1.055 76 E CA -1.084 55.343 56.400 0.044 0.000 0.825 76 E CB 0.650 30.361 29.700 0.019 0.000 1.312 76 E HN 0.208 nan 8.360 nan 0.000 0.452 77 I N 1.735 122.357 120.570 0.087 0.000 2.339 77 I HA 0.318 4.492 4.170 0.007 0.000 0.290 77 I C 0.106 176.199 176.117 -0.040 0.000 0.994 77 I CA -1.094 60.235 61.300 0.048 0.000 1.191 77 I CB 1.276 39.316 38.000 0.067 0.000 1.343 77 I HN 0.276 nan 8.210 nan 0.000 0.458 78 K N 6.830 127.171 120.400 -0.097 0.000 2.258 78 K HA 0.202 4.526 4.320 0.007 0.000 0.264 78 K C -1.660 174.891 176.600 -0.081 0.000 1.007 78 K CA -1.465 54.776 56.287 -0.077 0.000 0.941 78 K CB 0.823 33.276 32.500 -0.078 0.000 0.966 78 K HN 0.186 nan 8.250 nan 0.000 0.480 79 P HA -0.183 nan 4.420 nan 0.000 0.218 79 P C 0.445 177.716 177.300 -0.048 0.000 1.146 79 P CA 1.352 64.427 63.100 -0.042 0.000 0.813 79 P CB 0.145 31.830 31.700 -0.026 0.000 0.778 80 D N -2.004 118.361 120.400 -0.057 0.000 2.349 80 D HA 0.053 4.697 4.640 0.007 0.000 0.224 80 D C 1.441 177.694 176.300 -0.077 0.000 1.029 80 D CA 0.701 54.669 54.000 -0.053 0.000 0.879 80 D CB -0.905 39.869 40.800 -0.045 0.000 0.906 80 D HN 0.223 nan 8.370 nan 0.000 0.528 81 G N -0.149 108.570 108.800 -0.135 0.000 2.217 81 G HA2 -0.290 3.674 3.960 0.007 0.000 0.246 81 G HA3 -0.290 3.674 3.960 0.007 0.000 0.246 81 G C 0.616 175.221 174.900 -0.492 0.000 0.990 81 G CA 0.567 45.542 45.100 -0.209 0.000 0.627 81 G HN 0.799 nan 8.290 nan 0.000 0.522 82 T N -1.010 113.301 114.554 -0.405 0.000 2.732 82 T HA 0.656 5.010 4.350 0.007 0.000 0.287 82 T C 0.049 174.332 174.700 -0.696 0.000 0.993 82 T CA -0.063 61.734 62.100 -0.504 0.000 0.966 82 T CB 1.122 69.895 68.868 -0.160 0.000 1.047 82 T HN 0.552 nan 8.240 nan 0.000 0.527 83 F N -0.483 119.514 119.950 0.078 0.000 2.551 83 F HA 0.647 5.182 4.527 0.012 0.000 0.316 83 F C 0.499 176.287 175.800 -0.019 0.000 1.089 83 F CA -1.395 56.613 58.000 0.013 0.000 0.915 83 F CB 1.657 40.649 39.000 -0.013 0.000 1.186 83 F HN 0.241 nan 8.300 nan 0.000 0.456 84 R N 1.408 121.962 120.500 0.090 0.000 2.540 84 R HA 0.788 5.132 4.340 0.007 0.000 0.287 84 R C -0.726 175.476 176.300 -0.164 0.000 0.980 84 R CA -0.855 55.231 56.100 -0.023 0.000 0.966 84 R CB 1.807 32.103 30.300 -0.007 0.000 1.106 84 R HN 0.629 nan 8.270 nan 0.000 0.480 85 V N -1.409 118.322 119.914 -0.305 0.000 3.074 85 V HA 0.702 4.826 4.120 0.007 0.000 0.314 85 V C -0.587 175.414 176.094 -0.155 0.000 1.117 85 V CA -0.924 61.148 62.300 -0.379 0.000 1.014 85 V CB 2.383 33.669 31.823 -0.894 0.000 1.057 85 V HN 0.330 nan 8.190 nan 0.000 0.438 86 V N 2.407 122.272 119.914 -0.082 0.000 2.581 86 V HA 0.531 4.655 4.120 0.007 0.000 0.303 86 V C 0.135 176.265 176.094 0.060 0.000 1.041 86 V CA -0.307 61.997 62.300 0.006 0.000 0.907 86 V CB 1.821 33.641 31.823 -0.005 0.000 0.994 86 V HN 1.240 nan 8.190 nan 0.000 0.442 87 E N 6.237 126.486 120.200 0.083 0.000 2.366 87 E HA 0.397 4.751 4.350 0.007 0.000 0.266 87 E C -0.929 175.633 176.600 -0.063 0.000 1.051 87 E CA -0.426 55.940 56.400 -0.057 0.000 0.884 87 E CB 1.276 30.997 29.700 0.035 0.000 1.006 87 E HN 0.554 nan 8.360 nan 0.000 0.417 88 I N 2.875 123.367 120.570 -0.130 0.000 2.405 88 I HA 0.432 4.606 4.170 0.007 0.000 0.280 88 I C 0.313 176.418 176.117 -0.020 0.000 1.027 88 I CA -0.224 61.053 61.300 -0.039 0.000 1.161 88 I CB 0.584 38.565 38.000 -0.032 0.000 1.300 88 I HN 0.962 nan 8.210 nan 0.000 0.463 89 G N 4.025 112.811 108.800 -0.023 0.000 2.707 89 G HA2 -0.065 3.899 3.960 0.007 0.000 0.686 89 G HA3 -0.065 3.899 3.960 0.007 0.000 0.686 89 G C -0.161 174.732 174.900 -0.012 0.000 1.315 89 G CA -0.525 44.523 45.100 -0.086 0.000 0.832 89 G HN 0.911 nan 8.290 nan 0.000 0.573 90 G N -0.800 108.004 108.800 0.008 0.000 2.338 90 G HA2 0.511 4.475 3.960 0.007 0.000 0.295 90 G HA3 0.511 4.475 3.960 0.007 0.000 0.295 90 G C -0.422 174.543 174.900 0.108 0.000 1.132 90 G CA -0.297 44.884 45.100 0.136 0.000 0.922 90 G HN 0.691 nan 8.290 nan 0.000 0.427 91 W N 1.692 123.062 121.300 0.116 0.000 2.478 91 W HA 0.324 4.990 4.660 0.009 0.000 0.318 91 W C 0.306 176.935 176.519 0.184 0.000 1.062 91 W CA -1.022 56.427 57.345 0.173 0.000 1.210 91 W CB 1.302 30.876 29.460 0.191 0.000 1.325 91 W HN 0.436 nan 8.180 nan 0.000 0.496 92 N N 4.142 123.072 118.700 0.384 0.000 2.447 92 N HA 0.047 4.791 4.740 0.007 0.000 0.263 92 N C -1.562 174.156 175.510 0.347 0.000 1.226 92 N CA -1.234 51.990 53.050 0.291 0.000 0.906 92 N CB 1.208 39.828 38.487 0.221 0.000 1.060 92 N HN 0.092 nan 8.380 nan 0.000 0.468 93 P HA -0.028 nan 4.420 nan 0.000 0.234 93 P C 1.137 178.555 177.300 0.196 0.000 1.167 93 P CA 0.778 64.021 63.100 0.239 0.000 0.763 93 P CB 0.203 32.006 31.700 0.172 0.000 0.835 94 M N -1.062 118.648 119.600 0.182 0.000 2.492 94 M HA -0.013 4.471 4.480 0.007 0.000 0.262 94 M C 1.715 178.113 176.300 0.163 0.000 1.090 94 M CA 1.117 56.501 55.300 0.140 0.000 1.110 94 M CB -1.054 31.610 32.600 0.107 0.000 1.407 94 M HN -0.032 nan 8.290 nan 0.000 0.470 95 V N -3.817 116.251 119.914 0.256 0.000 3.471 95 V HA 0.075 4.199 4.120 0.007 0.000 0.258 95 V C 1.942 178.230 176.094 0.323 0.000 1.192 95 V CA 0.340 62.822 62.300 0.303 0.000 1.116 95 V CB -0.695 31.379 31.823 0.419 0.000 0.792 95 V HN 0.109 nan 8.190 nan 0.000 0.459 96 V N 0.938 121.031 119.914 0.298 0.000 2.548 96 V HA -0.004 4.120 4.120 0.007 0.000 0.249 96 V C 1.466 177.573 176.094 0.021 0.000 1.055 96 V CA 1.389 63.807 62.300 0.197 0.000 1.065 96 V CB -0.578 31.343 31.823 0.162 0.000 0.681 96 V HN 0.560 nan 8.190 nan 0.000 0.462 97 S N 0.389 116.091 115.700 0.003 0.000 2.549 97 S HA 0.267 4.741 4.470 0.007 0.000 0.279 97 S C 0.744 175.289 174.600 -0.093 0.000 1.321 97 S CA 0.006 58.163 58.200 -0.073 0.000 1.054 97 S CB 0.884 64.060 63.200 -0.040 0.000 0.899 97 S HN 0.574 nan 8.310 nan 0.000 0.497 98 S N 1.854 117.470 115.700 -0.140 0.000 3.791 98 S HA -0.108 4.366 4.470 0.007 0.000 0.393 98 S C -0.365 174.118 174.600 -0.194 0.000 0.936 98 S CA 0.438 58.553 58.200 -0.142 0.000 1.234 98 S CB -1.011 62.127 63.200 -0.103 0.000 0.891 98 S HN 0.674 nan 8.310 nan 0.000 0.519 99 Q N 0.444 120.099 119.800 -0.243 0.000 2.413 99 Q HA 0.493 4.837 4.340 0.007 0.000 0.276 99 Q C 0.239 175.960 176.000 -0.466 0.000 1.099 99 Q CA -0.748 54.748 55.803 -0.511 0.000 0.814 99 Q CB 1.328 29.572 28.738 -0.824 0.000 1.379 99 Q HN 0.376 nan 8.270 nan 0.000 0.436 100 R N 0.927 121.104 120.500 -0.539 0.000 2.457 100 R HA 0.642 4.986 4.340 0.007 0.000 0.284 100 R C -0.605 175.410 176.300 -0.476 0.000 1.024 100 R CA -0.036 55.887 56.100 -0.294 0.000 1.025 100 R CB 0.657 30.879 30.300 -0.130 0.000 1.063 100 R HN 0.406 nan 8.270 nan 0.000 0.493 101 F N 0.081 120.105 119.950 0.124 0.000 2.664 101 F HA 0.414 4.944 4.527 0.005 0.000 0.317 101 F C -0.177 175.689 175.800 0.110 0.000 1.108 101 F CA -1.029 57.073 58.000 0.171 0.000 0.957 101 F CB 1.631 40.752 39.000 0.202 0.000 1.365 101 F HN 0.082 nan 8.300 nan 0.000 0.475 102 K N 1.734 122.324 120.400 0.316 0.000 2.394 102 K HA 0.487 4.811 4.320 0.007 0.000 0.260 102 K C -1.216 175.478 176.600 0.157 0.000 0.967 102 K CA -0.538 55.863 56.287 0.190 0.000 0.855 102 K CB 2.002 34.585 32.500 0.140 0.000 1.101 102 K HN 0.493 nan 8.250 nan 0.000 0.433 103 L N 4.345 125.628 121.223 0.101 0.000 2.367 103 L HA 0.227 4.571 4.340 0.007 0.000 0.275 103 L C -1.125 175.766 176.870 0.035 0.000 1.129 103 L CA -0.613 54.235 54.840 0.013 0.000 0.839 103 L CB 0.390 42.404 42.059 -0.076 0.000 1.133 103 L HN 0.466 nan 8.230 nan 0.000 0.453 104 L N 5.254 126.480 121.223 0.005 0.000 2.277 104 L HA 0.382 4.726 4.340 0.007 0.000 0.284 104 L C 0.286 177.163 176.870 0.013 0.000 1.028 104 L CA 0.219 55.077 54.840 0.030 0.000 0.835 104 L CB 1.394 43.469 42.059 0.028 0.000 1.215 104 L HN 0.581 nan 8.230 nan 0.000 0.425 105 T N 2.471 117.056 114.554 0.051 0.000 2.899 105 T HA 0.133 4.487 4.350 0.007 0.000 0.295 105 T C 1.459 176.173 174.700 0.024 0.000 1.033 105 T CA -0.301 61.814 62.100 0.025 0.000 1.084 105 T CB 1.079 69.965 68.868 0.031 0.000 0.979 105 T HN 0.535 nan 8.240 nan 0.000 0.532 106 R N 1.067 121.570 120.500 0.005 0.000 2.105 106 R HA -0.139 4.205 4.340 0.007 0.000 0.239 106 R C 1.674 177.978 176.300 0.006 0.000 1.135 106 R CA 1.996 58.106 56.100 0.016 0.000 0.967 106 R CB -0.184 30.119 30.300 0.006 0.000 0.861 106 R HN 0.759 nan 8.270 nan 0.000 0.442 107 D N -1.666 118.712 120.400 -0.037 0.000 2.378 107 D HA 0.009 4.653 4.640 0.007 0.000 0.227 107 D C 1.027 177.346 176.300 0.031 0.000 1.012 107 D CA 1.024 54.994 54.000 -0.049 0.000 0.905 107 D CB 0.179 40.881 40.800 -0.163 0.000 0.895 107 D HN 0.403 nan 8.370 nan 0.000 0.532 108 G N -0.754 108.092 108.800 0.076 0.000 2.176 108 G HA2 -0.244 3.720 3.960 0.007 0.000 0.232 108 G HA3 -0.244 3.720 3.960 0.007 0.000 0.232 108 G C -0.047 174.995 174.900 0.237 0.000 0.986 108 G CA -0.076 45.107 45.100 0.139 0.000 0.643 108 G HN 0.599 nan 8.290 nan 0.000 0.522 109 H N 1.016 120.133 119.070 0.078 0.000 2.732 109 H HA 0.345 4.904 4.556 0.005 0.000 0.351 109 H C -0.113 175.272 175.328 0.095 0.000 1.090 109 H CA 0.163 56.273 56.048 0.104 0.000 1.431 109 H CB 0.720 30.573 29.762 0.152 0.000 1.447 109 H HN 0.348 nan 8.280 nan 0.000 0.582 110 E N 3.467 123.778 120.200 0.185 0.000 2.121 110 E HA 0.139 4.493 4.350 0.007 0.000 0.255 110 E C -0.601 176.074 176.600 0.124 0.000 0.906 110 E CA -0.577 55.902 56.400 0.131 0.000 0.745 110 E CB 0.906 30.662 29.700 0.094 0.000 1.155 110 E HN 0.363 nan 8.360 nan 0.000 0.424 111 I N 1.056 121.713 120.570 0.145 0.000 2.353 111 I HA 0.425 4.599 4.170 0.007 0.000 0.293 111 I C -2.752 173.424 176.117 0.099 0.000 0.992 111 I CA -2.602 58.779 61.300 0.135 0.000 1.268 111 I CB 0.941 39.079 38.000 0.230 0.000 1.387 111 I HN 0.081 nan 8.210 nan 0.000 0.478 112 P HA 0.300 nan 4.420 nan 0.000 0.276 112 P C -1.150 176.194 177.300 0.074 0.000 1.235 112 P CA -0.166 62.969 63.100 0.059 0.000 0.772 112 P CB 1.112 32.817 31.700 0.010 0.000 0.871 113 V N 4.791 124.792 119.914 0.145 0.000 2.760 113 V HA 0.508 4.632 4.120 0.007 0.000 0.309 113 V C 0.168 176.401 176.094 0.232 0.000 1.077 113 V CA -0.680 61.733 62.300 0.188 0.000 0.910 113 V CB 1.922 33.867 31.823 0.203 0.000 1.008 113 V HN 0.424 nan 8.190 nan 0.000 0.424 114 I N 1.492 122.138 120.570 0.125 0.000 2.603 114 I HA 0.844 5.018 4.170 0.007 0.000 0.300 114 I C 0.271 176.274 176.117 -0.191 0.000 1.017 114 I CA -0.520 60.810 61.300 0.050 0.000 1.098 114 I CB 2.369 40.349 38.000 -0.033 0.000 1.279 114 I HN 0.615 nan 8.210 nan 0.000 0.437 115 S N 3.267 118.743 115.700 -0.373 0.000 2.565 115 S HA 0.674 5.148 4.470 0.007 0.000 0.274 115 S C 0.363 174.747 174.600 -0.360 0.000 1.309 115 S CA -0.281 57.454 58.200 -0.775 0.000 1.043 115 S CB 1.071 63.711 63.200 -0.933 0.000 0.939 115 S HN 1.067 nan 8.310 nan 0.000 0.504 133 A N 1.989 124.846 122.820 0.061 0.000 2.274 133 A HA 0.549 4.873 4.320 0.007 0.000 0.309 133 A C 1.477 179.108 177.584 0.078 0.000 1.226 133 A CA -0.782 51.297 52.037 0.070 0.000 0.853 133 A CB 0.471 19.504 19.000 0.056 0.000 1.146 133 A HN 0.472 nan 8.150 nan 0.000 0.518 134 I N 2.198 122.830 120.570 0.105 0.000 2.194 134 I HA -0.356 3.818 4.170 0.007 0.000 0.246 134 I C 2.694 178.856 176.117 0.075 0.000 1.093 134 I CA 1.923 63.294 61.300 0.119 0.000 1.355 134 I CB -0.143 37.973 38.000 0.193 0.000 1.046 134 I HN 0.758 nan 8.210 nan 0.000 0.413 135 A N -0.316 122.538 122.820 0.057 0.000 2.178 135 A HA -0.192 4.132 4.320 0.007 0.000 0.218 135 A C 1.615 179.217 177.584 0.029 0.000 1.157 135 A CA 1.666 53.720 52.037 0.028 0.000 0.689 135 A CB -0.387 18.628 19.000 0.026 0.000 0.787 135 A HN 0.396 nan 8.150 nan 0.000 0.465 136 D N -0.788 119.637 120.400 0.042 0.000 2.379 136 D HA 0.189 4.833 4.640 0.007 0.000 0.208 136 D C 0.320 176.649 176.300 0.049 0.000 1.065 136 D CA -0.018 54.005 54.000 0.038 0.000 0.848 136 D CB 0.133 40.952 40.800 0.032 0.000 0.949 136 D HN 0.423 nan 8.370 nan 0.000 0.509 137 I N 1.669 122.283 120.570 0.073 0.000 2.556 137 I HA -0.039 4.135 4.170 0.007 0.000 0.284 137 I C 0.344 176.554 176.117 0.155 0.000 1.114 137 I CA -0.210 61.139 61.300 0.081 0.000 1.418 137 I CB 1.176 39.221 38.000 0.077 0.000 1.394 137 I HN -0.352 nan 8.210 nan 0.000 0.552 138 V N 7.798 127.750 119.914 0.063 0.000 2.455 138 V HA 0.096 4.220 4.120 0.007 0.000 0.273 138 V C -0.152 175.987 176.094 0.076 0.000 1.045 138 V CA 0.028 62.379 62.300 0.086 0.000 0.976 138 V CB 0.314 32.142 31.823 0.008 0.000 0.993 138 V HN 0.307 nan 8.190 nan 0.000 0.475 139 F N 3.218 123.153 119.950 -0.025 0.000 2.411 139 F HA 0.440 4.970 4.527 0.005 0.000 0.352 139 F C 0.273 176.172 175.800 0.166 0.000 1.123 139 F CA -0.871 57.148 58.000 0.032 0.000 1.044 139 F CB 1.319 40.320 39.000 0.002 0.000 1.135 139 F HN 0.404 nan 8.300 nan 0.000 0.461 140 D N 1.962 122.484 120.400 0.203 0.000 2.308 140 D HA 0.371 5.015 4.640 0.007 0.000 0.242 140 D C 0.717 177.139 176.300 0.202 0.000 1.059 140 D CA -0.195 53.885 54.000 0.134 0.000 0.830 140 D CB 2.036 42.839 40.800 0.005 0.000 1.161 140 D HN 0.712 nan 8.370 nan 0.000 0.494 141 G N 1.310 110.266 108.800 0.259 0.000 3.126 141 G HA2 0.337 4.301 3.960 0.007 0.000 0.224 141 G HA3 0.337 4.301 3.960 0.007 0.000 0.224 141 G C 0.993 175.607 174.900 -0.475 0.000 1.142 141 G CA 0.219 45.383 45.100 0.107 0.000 0.759 141 G HN 0.850 nan 8.290 nan 0.000 0.550 142 G N -0.459 108.163 108.800 -0.297 0.000 2.143 142 G HA2 -0.275 3.689 3.960 0.007 0.000 0.248 142 G HA3 -0.275 3.689 3.960 0.007 0.000 0.248 142 G C 0.174 174.836 174.900 -0.396 0.000 0.991 142 G CA -0.044 44.857 45.100 -0.332 0.000 0.689 142 G HN 0.339 nan 8.290 nan 0.000 0.522 143 F N -0.349 119.561 119.950 -0.065 0.000 2.378 143 F HA 0.594 5.120 4.527 -0.000 0.000 0.319 143 F C 1.684 177.453 175.800 -0.052 0.000 1.155 143 F CA -0.120 57.843 58.000 -0.061 0.000 1.157 143 F CB 1.004 39.971 39.000 -0.055 0.000 1.252 143 F HN 0.050 nan 8.300 nan 0.000 0.550 144 A N 0.185 123.126 122.820 0.202 0.000 1.903 144 A HA 0.087 4.411 4.320 0.007 0.000 0.213 144 A C 0.009 177.631 177.584 0.063 0.000 1.185 144 A CA 1.542 53.638 52.037 0.098 0.000 0.628 144 A CB -0.518 18.540 19.000 0.097 0.000 0.830 144 A HN 0.811 nan 8.150 nan 0.000 0.446 145 D N -3.706 116.735 120.400 0.068 0.000 2.768 145 D HA 0.182 4.826 4.640 0.007 0.000 0.327 145 D C 0.302 176.589 176.300 -0.022 0.000 1.302 145 D CA -0.329 53.678 54.000 0.012 0.000 0.897 145 D CB 0.466 41.273 40.800 0.010 0.000 1.420 145 D HN -0.094 nan 8.370 nan 0.000 0.494 146 K N -0.330 120.043 120.400 -0.045 0.000 2.074 146 K HA -0.133 4.191 4.320 0.007 0.000 0.209 146 K C 1.869 178.439 176.600 -0.051 0.000 1.048 146 K CA 1.990 58.239 56.287 -0.064 0.000 0.926 146 K CB -0.528 31.945 32.500 -0.045 0.000 0.713 146 K HN 0.430 nan 8.250 nan 0.000 0.444 147 A N 0.941 123.748 122.820 -0.022 0.000 1.902 147 A HA -0.215 4.109 4.320 0.007 0.000 0.217 147 A C 2.069 179.651 177.584 -0.003 0.000 1.181 147 A CA 1.792 53.823 52.037 -0.010 0.000 0.623 147 A CB -0.591 18.412 19.000 0.004 0.000 0.818 147 A HN 0.563 nan 8.150 nan 0.000 0.443 148 E N -0.203 120.013 120.200 0.026 0.000 2.077 148 E HA -0.118 4.236 4.350 0.007 0.000 0.193 148 E C 2.204 178.770 176.600 -0.057 0.000 0.989 148 E CA 0.911 57.371 56.400 0.101 0.000 0.800 148 E CB -0.241 29.597 29.700 0.229 0.000 0.746 148 E HN 0.534 nan 8.360 nan 0.000 0.452 149 A N 1.312 123.919 122.820 -0.355 0.000 1.892 149 A HA -0.264 4.060 4.320 0.007 0.000 0.218 149 A C 1.919 179.329 177.584 -0.290 0.000 1.188 149 A CA 1.914 53.490 52.037 -0.769 0.000 0.631 149 A CB -0.610 18.134 19.000 -0.427 0.000 0.822 149 A HN 0.330 nan 8.150 nan 0.000 0.447 150 E N 0.013 120.144 120.200 -0.114 0.000 2.204 150 E HA -0.127 4.227 4.350 0.007 0.000 0.194 150 E C 2.214 178.798 176.600 -0.027 0.000 0.989 150 E CA 1.148 57.521 56.400 -0.044 0.000 0.824 150 E CB -0.160 29.522 29.700 -0.029 0.000 0.756 150 E HN 0.809 nan 8.360 nan 0.000 0.477 151 S N 0.033 115.728 115.700 -0.008 0.000 2.474 151 S HA -0.086 4.387 4.470 0.007 0.000 0.235 151 S C 1.258 175.785 174.600 -0.122 0.000 0.997 151 S CA 0.523 58.693 58.200 -0.051 0.000 0.949 151 S CB -0.208 62.964 63.200 -0.048 0.000 0.766 151 S HN 0.140 nan 8.310 nan 0.000 0.517 152 F N 1.901 121.816 119.950 -0.058 0.000 2.660 152 F HA 0.449 4.977 4.527 0.002 0.000 0.302 152 F C 1.854 177.621 175.800 -0.056 0.000 1.103 152 F CA -0.085 57.941 58.000 0.044 0.000 1.340 152 F CB 0.106 39.200 39.000 0.156 0.000 1.048 152 F HN 0.374 nan 8.300 nan 0.000 0.551 153 G N 0.799 109.598 108.800 -0.002 0.000 2.159 153 G HA2 -0.316 3.648 3.960 0.007 0.000 0.256 153 G HA3 -0.316 3.648 3.960 0.007 0.000 0.256 153 G C 0.382 175.260 174.900 -0.036 0.000 0.977 153 G CA -0.132 44.921 45.100 -0.078 0.000 0.652 153 G HN 0.302 nan 8.290 nan 0.000 0.531 154 I N 1.263 121.833 120.570 0.000 0.000 2.618 154 I HA 0.376 4.550 4.170 0.007 0.000 0.284 154 I C 0.835 176.948 176.117 -0.006 0.000 1.146 154 I CA 0.030 61.323 61.300 -0.011 0.000 1.425 154 I CB 0.453 38.453 38.000 0.001 0.000 1.383 154 I HN -0.006 nan 8.210 nan 0.000 0.562 155 R N 5.761 126.248 120.500 -0.021 0.000 2.808 155 R HA 0.504 4.848 4.340 0.007 0.000 0.272 155 R C -2.705 173.585 176.300 -0.017 0.000 0.995 155 R CA -2.504 53.591 56.100 -0.009 0.000 0.917 155 R CB 1.308 31.601 30.300 -0.012 0.000 1.217 155 R HN 0.167 nan 8.270 nan 0.000 0.471 156 P HA 0.125 nan 4.420 nan 0.000 0.268 156 P C 0.597 177.884 177.300 -0.023 0.000 1.204 156 P CA 0.874 63.968 63.100 -0.010 0.000 0.768 156 P CB 0.504 32.205 31.700 0.003 0.000 0.842 157 G N 1.774 110.548 108.800 -0.043 0.000 2.218 157 G HA2 -0.167 3.797 3.960 0.007 0.000 0.216 157 G HA3 -0.167 3.797 3.960 0.007 0.000 0.216 157 G C -0.100 174.754 174.900 -0.077 0.000 0.994 157 G CA -0.457 44.623 45.100 -0.035 0.000 0.637 157 G HN 0.492 nan 8.290 nan 0.000 0.505 158 D N 1.644 121.981 120.400 -0.105 0.000 2.455 158 D HA 0.429 5.073 4.640 0.007 0.000 0.241 158 D C 0.971 177.151 176.300 -0.201 0.000 1.138 158 D CA 1.110 55.024 54.000 -0.143 0.000 0.877 158 D CB 1.327 42.045 40.800 -0.138 0.000 1.187 158 D HN 0.270 nan 8.370 nan 0.000 0.451 159 T N 1.587 115.989 114.554 -0.253 0.000 2.907 159 T HA 0.395 4.748 4.350 0.007 0.000 0.298 159 T C 0.133 174.757 174.700 -0.126 0.000 1.017 159 T CA -0.437 61.509 62.100 -0.256 0.000 1.118 159 T CB 0.126 68.744 68.868 -0.416 0.000 0.948 159 T HN 0.242 nan 8.240 nan 0.000 0.531 160 I N 5.205 125.736 120.570 -0.065 0.000 2.420 160 I HA 0.340 4.514 4.170 0.007 0.000 0.282 160 I C -0.701 175.544 176.117 0.213 0.000 1.019 160 I CA -0.972 60.341 61.300 0.022 0.000 1.130 160 I CB 1.873 39.798 38.000 -0.126 0.000 1.262 160 I HN 0.407 nan 8.210 nan 0.000 0.454 161 V N 7.413 127.503 119.914 0.295 0.000 2.435 161 V HA 0.392 4.516 4.120 0.007 0.000 0.290 161 V C -2.288 174.100 176.094 0.491 0.000 1.030 161 V CA -2.301 60.205 62.300 0.343 0.000 0.881 161 V CB 1.327 33.265 31.823 0.192 0.000 0.983 161 V HN 0.491 nan 8.190 nan 0.000 0.445 162 P HA 0.052 nan 4.420 nan 0.000 0.262 162 P C -0.802 176.544 177.300 0.077 0.000 1.182 162 P CA 0.242 63.398 63.100 0.093 0.000 0.761 162 P CB 0.319 31.875 31.700 -0.239 0.000 0.795 163 D N 2.100 122.541 120.400 0.069 0.000 2.373 163 D HA 0.409 5.053 4.640 0.007 0.000 0.227 163 D C -1.058 175.305 176.300 0.106 0.000 1.091 163 D CA -0.102 53.947 54.000 0.082 0.000 0.840 163 D CB 0.128 40.964 40.800 0.059 0.000 1.060 163 D HN 0.047 nan 8.370 nan 0.000 0.502 164 S N 2.316 118.074 115.700 0.096 0.000 2.616 164 S HA 0.370 4.844 4.470 0.007 0.000 0.276 164 S C -0.661 173.987 174.600 0.081 0.000 1.159 164 S CA -0.660 57.604 58.200 0.105 0.000 1.000 164 S CB 0.268 63.562 63.200 0.157 0.000 1.117 164 S HN 0.431 nan 8.310 nan 0.000 0.464 165 S N 3.716 119.457 115.700 0.067 0.000 2.624 165 S HA 0.822 5.296 4.470 0.007 0.000 0.263 165 S C 0.391 175.035 174.600 0.074 0.000 1.287 165 S CA -0.297 57.938 58.200 0.058 0.000 0.990 165 S CB 1.156 64.387 63.200 0.051 0.000 0.950 165 S HN 1.334 nan 8.310 nan 0.000 0.561 166 A N 1.120 123.982 122.820 0.070 0.000 2.305 166 A HA 0.749 5.073 4.320 0.007 0.000 0.322 166 A C -0.044 177.677 177.584 0.228 0.000 1.187 166 A CA -1.064 51.037 52.037 0.107 0.000 0.825 166 A CB -0.200 18.816 19.000 0.027 0.000 1.164 166 A HN 1.203 nan 8.150 nan 0.000 0.498 167 I N -0.303 120.389 120.570 0.204 0.000 2.722 167 I HA 0.537 4.711 4.170 0.007 0.000 0.295 167 I C -1.181 174.883 176.117 -0.088 0.000 1.161 167 I CA -1.230 60.144 61.300 0.123 0.000 1.032 167 I CB 1.438 39.452 38.000 0.022 0.000 1.244 167 I HN 0.307 nan 8.210 nan 0.000 0.421 168 L N 3.984 124.968 121.223 -0.398 0.000 2.490 168 L HA 0.253 4.597 4.340 0.007 0.000 0.274 168 L C 1.121 177.839 176.870 -0.253 0.000 1.201 168 L CA 0.704 55.279 54.840 -0.442 0.000 0.869 168 L CB 0.642 42.346 42.059 -0.591 0.000 1.123 168 L HN 0.975 nan 8.230 nan 0.000 0.484 169 T N 0.057 114.479 114.554 -0.221 0.000 2.788 169 T HA 0.419 4.773 4.350 0.007 0.000 0.287 169 T C 1.343 175.958 174.700 -0.142 0.000 1.007 169 T CA -0.152 61.855 62.100 -0.155 0.000 1.005 169 T CB 0.698 69.481 68.868 -0.141 0.000 1.012 169 T HN 0.611 nan 8.240 nan 0.000 0.530 170 A N 1.905 124.663 122.820 -0.104 0.000 1.940 170 A HA -0.145 4.179 4.320 0.007 0.000 0.219 170 A C 2.145 179.674 177.584 -0.091 0.000 1.176 170 A CA 1.928 53.911 52.037 -0.090 0.000 0.631 170 A CB -1.239 17.721 19.000 -0.067 0.000 0.814 170 A HN 0.986 nan 8.150 nan 0.000 0.446 171 N N -0.903 117.744 118.700 -0.088 0.000 2.467 171 N HA -0.055 4.689 4.740 0.007 0.000 0.184 171 N C 0.169 175.622 175.510 -0.095 0.000 1.106 171 N CA 1.042 54.044 53.050 -0.080 0.000 0.892 171 N CB -0.440 38.008 38.487 -0.066 0.000 0.969 171 N HN 0.636 nan 8.380 nan 0.000 0.454 172 E N -1.875 118.249 120.200 -0.128 0.000 3.286 172 E HA -0.205 4.149 4.350 0.007 0.000 0.292 172 E C 0.201 176.717 176.600 -0.140 0.000 0.928 172 E CA 0.584 56.889 56.400 -0.159 0.000 0.982 172 E CB -0.848 28.766 29.700 -0.143 0.000 1.500 172 E HN 0.230 nan 8.360 nan 0.000 0.441 173 K N 0.136 120.464 120.400 -0.120 0.000 2.352 173 K HA 0.174 4.498 4.320 0.007 0.000 0.194 173 K C 0.429 176.953 176.600 -0.126 0.000 1.038 173 K CA 0.451 56.679 56.287 -0.098 0.000 1.023 173 K CB 0.358 32.818 32.500 -0.068 0.000 0.840 173 K HN 0.155 nan 8.250 nan 0.000 0.519 174 N N -0.039 118.556 118.700 -0.176 0.000 2.380 174 N HA 0.419 5.163 4.740 0.007 0.000 0.290 174 N C -0.539 174.758 175.510 -0.354 0.000 1.236 174 N CA -0.545 52.352 53.050 -0.255 0.000 0.780 174 N CB 2.130 40.489 38.487 -0.213 0.000 1.438 174 N HN -0.171 nan 8.380 nan 0.000 0.491 175 I N 0.934 121.147 120.570 -0.594 0.000 2.740 175 I HA 0.482 4.656 4.170 0.007 0.000 0.303 175 I C -0.479 175.237 176.117 -0.668 0.000 1.044 175 I CA -0.788 60.129 61.300 -0.640 0.000 1.064 175 I CB 2.162 39.691 38.000 -0.785 0.000 1.249 175 I HN 0.231 nan 8.210 nan 0.000 0.433 176 I N 3.999 124.376 120.570 -0.321 0.000 2.406 176 I HA 0.468 4.642 4.170 0.007 0.000 0.290 176 I C -0.160 175.949 176.117 -0.013 0.000 0.999 176 I CA 0.043 61.260 61.300 -0.138 0.000 1.124 176 I CB 1.777 39.753 38.000 -0.040 0.000 1.289 176 I HN 0.699 nan 8.210 nan 0.000 0.441 177 S N 5.330 121.104 115.700 0.123 0.000 2.672 177 S HA 0.547 5.021 4.470 0.007 0.000 0.271 177 S C -1.104 173.635 174.600 0.233 0.000 1.171 177 S CA -1.066 57.248 58.200 0.191 0.000 0.817 177 S CB 1.844 65.189 63.200 0.241 0.000 1.150 177 S HN 0.620 nan 8.310 nan 0.000 0.478 178 K N -0.264 120.246 120.400 0.184 0.000 2.109 178 K HA 0.687 5.011 4.320 0.007 0.000 0.243 178 K C 0.638 177.342 176.600 0.172 0.000 1.006 178 K CA -0.074 56.303 56.287 0.150 0.000 0.917 178 K CB 0.805 33.349 32.500 0.074 0.000 1.081 178 K HN 2.125 nan 8.250 nan 0.000 0.468 179 A N 0.446 123.339 122.820 0.120 0.000 2.832 179 A HA -0.156 4.168 4.320 0.007 0.000 0.280 179 A C 0.809 178.474 177.584 0.135 0.000 1.464 179 A CA 1.187 53.276 52.037 0.088 0.000 0.804 179 A CB -2.585 16.445 19.000 0.051 0.000 1.020 179 A HN 1.033 nan 8.150 nan 0.000 0.563 180 W N 0.307 121.549 121.300 -0.097 0.000 2.388 180 W HA -0.055 4.609 4.660 0.006 0.000 0.294 180 W C 0.611 177.030 176.519 -0.167 0.000 1.212 180 W CA 1.223 58.406 57.345 -0.270 0.000 1.271 180 W CB 0.073 29.081 29.460 -0.753 0.000 1.126 180 W HN 0.677 nan 8.180 nan 0.000 0.535 181 D N 1.036 121.395 120.400 -0.069 0.000 2.393 181 D HA -0.022 4.622 4.640 0.007 0.000 0.232 181 D C -0.534 175.721 176.300 -0.075 0.000 1.192 181 D CA 0.427 54.368 54.000 -0.098 0.000 0.882 181 D CB -0.521 40.309 40.800 0.049 0.000 1.038 181 D HN 0.082 nan 8.370 nan 0.000 0.499 182 N N 3.743 122.303 118.700 -0.233 0.000 2.622 182 N HA 0.064 4.808 4.740 0.007 0.000 0.304 182 N C 0.486 175.751 175.510 -0.408 0.000 1.844 182 N CA -0.446 52.348 53.050 -0.426 0.000 0.886 182 N CB 0.147 38.120 38.487 -0.857 0.000 1.366 182 N HN 0.155 nan 8.380 nan 0.000 0.491 183 R N 0.005 120.324 120.500 -0.301 0.000 2.236 183 R HA -0.088 4.256 4.340 0.007 0.000 0.208 183 R C 1.500 177.564 176.300 -0.393 0.000 1.036 183 R CA 0.264 56.215 56.100 -0.248 0.000 1.001 183 R CB -0.868 29.383 30.300 -0.081 0.000 0.896 183 R HN 0.541 nan 8.270 nan 0.000 0.464 184 Y N 1.174 120.838 120.300 -1.060 0.000 2.069 184 Y HA -0.274 4.280 4.550 0.006 0.000 0.278 184 Y C 2.252 177.834 175.900 -0.530 0.000 1.175 184 Y CA 2.119 59.361 58.100 -1.431 0.000 1.134 184 Y CB -0.709 36.534 38.460 -2.029 0.000 0.965 184 Y HN 0.077 nan 8.280 nan 0.000 0.498 185 G N -0.384 107.956 108.800 -0.765 0.000 2.422 185 G HA2 -0.181 3.782 3.960 0.007 0.000 0.218 185 G HA3 -0.181 3.782 3.960 0.007 0.000 0.218 185 G C 1.573 176.236 174.900 -0.395 0.000 1.140 185 G CA 1.168 45.873 45.100 -0.659 0.000 0.775 185 G HN 0.419 nan 8.290 nan 0.000 0.545 186 V N 0.890 120.623 119.914 -0.303 0.000 2.261 186 V HA -0.124 4.000 4.120 0.007 0.000 0.246 186 V C 2.695 178.755 176.094 -0.057 0.000 1.047 186 V CA 1.396 63.602 62.300 -0.158 0.000 1.015 186 V CB -0.567 31.157 31.823 -0.165 0.000 0.642 186 V HN 0.319 nan 8.190 nan 0.000 0.446 187 L N -1.113 120.079 121.223 -0.052 0.000 2.083 187 L HA -0.221 4.122 4.340 0.007 0.000 0.209 187 L C 2.462 179.436 176.870 0.173 0.000 1.083 187 L CA 2.122 57.031 54.840 0.116 0.000 0.752 187 L CB -0.232 41.919 42.059 0.154 0.000 0.899 187 L HN 0.387 nan 8.230 nan 0.000 0.433 188 M N -0.969 118.625 119.600 -0.010 0.000 2.080 188 M HA -0.216 4.268 4.480 0.007 0.000 0.260 188 M C 1.997 178.205 176.300 -0.152 0.000 1.068 188 M CA 1.795 56.961 55.300 -0.223 0.000 1.109 188 M CB -0.175 32.028 32.600 -0.663 0.000 1.342 188 M HN 0.012 nan 8.290 nan 0.000 0.405 189 V N -1.018 118.809 119.914 -0.145 0.000 2.307 189 V HA -0.255 3.869 4.120 0.007 0.000 0.245 189 V C 2.448 178.517 176.094 -0.043 0.000 1.045 189 V CA 2.041 64.282 62.300 -0.099 0.000 1.024 189 V CB -0.884 30.878 31.823 -0.101 0.000 0.651 189 V HN 0.660 nan 8.190 nan 0.000 0.449 190 S N -0.521 115.185 115.700 0.010 0.000 2.359 190 S HA -0.257 4.217 4.470 0.007 0.000 0.223 190 S C 2.043 176.650 174.600 0.011 0.000 1.039 190 S CA 1.864 60.084 58.200 0.033 0.000 1.042 190 S CB -0.311 62.968 63.200 0.132 0.000 0.915 190 S HN 0.615 nan 8.310 nan 0.000 0.439 191 E N 0.934 121.166 120.200 0.053 0.000 2.153 191 E HA -0.053 4.301 4.350 0.007 0.000 0.194 191 E C 2.103 178.687 176.600 -0.026 0.000 0.988 191 E CA 0.561 56.990 56.400 0.048 0.000 0.811 191 E CB -0.539 29.267 29.700 0.175 0.000 0.746 191 E HN 0.492 nan 8.360 nan 0.000 0.466 192 L N 0.299 121.492 121.223 -0.051 0.000 2.056 192 L HA -0.157 4.186 4.340 0.007 0.000 0.207 192 L C 2.269 179.088 176.870 -0.084 0.000 1.078 192 L CA 1.307 56.101 54.840 -0.076 0.000 0.749 192 L CB -0.402 41.602 42.059 -0.092 0.000 0.901 192 L HN 0.053 nan 8.230 nan 0.000 0.433 193 A N -0.307 122.464 122.820 -0.082 0.000 1.883 193 A HA -0.303 4.021 4.320 0.007 0.000 0.217 193 A C 2.130 179.585 177.584 -0.215 0.000 1.186 193 A CA 1.984 53.970 52.037 -0.084 0.000 0.624 193 A CB -0.603 18.383 19.000 -0.024 0.000 0.822 193 A HN 0.538 nan 8.150 nan 0.000 0.444 194 E N -0.359 119.644 120.200 -0.329 0.000 2.038 194 E HA -0.147 4.207 4.350 0.007 0.000 0.195 194 E C 2.199 178.622 176.600 -0.295 0.000 1.000 194 E CA 1.238 57.314 56.400 -0.540 0.000 0.803 194 E CB -0.293 29.211 29.700 -0.326 0.000 0.750 194 E HN 0.541 nan 8.360 nan 0.000 0.448 195 A N 0.260 122.985 122.820 -0.158 0.000 1.940 195 A HA -0.160 4.164 4.320 0.007 0.000 0.219 195 A C 1.953 179.490 177.584 -0.079 0.000 1.176 195 A CA 1.179 53.161 52.037 -0.092 0.000 0.631 195 A CB -0.356 18.609 19.000 -0.057 0.000 0.814 195 A HN 0.286 nan 8.150 nan 0.000 0.446 196 L N -0.593 120.580 121.223 -0.083 0.000 2.558 196 L HA 0.097 4.441 4.340 0.007 0.000 0.225 196 L C 2.397 179.243 176.870 -0.039 0.000 1.128 196 L CA 1.217 56.025 54.840 -0.053 0.000 0.868 196 L CB -0.644 41.386 42.059 -0.048 0.000 1.006 196 L HN 0.413 nan 8.230 nan 0.000 0.454 197 S N 0.123 115.789 115.700 -0.055 0.000 2.414 197 S HA -0.288 4.185 4.470 0.007 0.000 0.238 197 S C 2.101 176.716 174.600 0.025 0.000 1.055 197 S CA 2.144 60.352 58.200 0.013 0.000 1.174 197 S CB -0.583 62.642 63.200 0.042 0.000 1.087 197 S HN 0.540 nan 8.310 nan 0.000 0.428 198 G N 1.843 110.651 108.800 0.013 0.000 2.404 198 G HA2 -0.049 3.915 3.960 0.007 0.000 0.215 198 G HA3 -0.049 3.915 3.960 0.007 0.000 0.215 198 G C 0.511 175.414 174.900 0.005 0.000 1.174 198 G CA 0.274 45.382 45.100 0.013 0.000 0.780 198 G HN 0.596 nan 8.290 nan 0.000 0.537 199 Q N 0.783 120.582 119.800 -0.002 0.000 2.394 199 Q HA 0.124 4.468 4.340 0.007 0.000 0.303 199 Q C -0.180 175.819 176.000 -0.001 0.000 1.117 199 Q CA 0.807 56.608 55.803 -0.004 0.000 0.966 199 Q CB 0.331 29.062 28.738 -0.010 0.000 1.275 199 Q HN 0.607 nan 8.270 nan 0.000 0.429 200 K N 0.981 121.382 120.400 0.002 0.000 2.324 200 K HA 0.695 5.019 4.320 0.007 0.000 0.253 200 K C -0.769 175.834 176.600 0.005 0.000 0.932 200 K CA -0.712 55.578 56.287 0.005 0.000 0.799 200 K CB 1.396 33.902 32.500 0.009 0.000 1.154 200 K HN 0.346 nan 8.250 nan 0.000 0.425 201 L N 1.046 122.273 121.223 0.007 0.000 2.322 201 L HA 0.449 4.793 4.340 0.007 0.000 0.269 201 L C 1.236 178.114 176.870 0.013 0.000 1.012 201 L CA -0.976 53.869 54.840 0.008 0.000 0.815 201 L CB 1.838 43.900 42.059 0.005 0.000 1.295 201 L HN 1.066 nan 8.230 nan 0.000 0.438 202 G N 0.258 109.065 108.800 0.012 0.000 2.920 202 G HA2 -0.037 3.927 3.960 0.007 0.000 0.208 202 G HA3 -0.037 3.927 3.960 0.007 0.000 0.208 202 G C 0.203 175.109 174.900 0.011 0.000 1.159 202 G CA -0.006 45.100 45.100 0.010 0.000 0.784 202 G HN 0.749 nan 8.290 nan 0.000 0.535 203 N N -1.342 117.368 118.700 0.016 0.000 2.292 203 N HA 0.434 5.178 4.740 0.007 0.000 0.303 203 N C -1.018 174.520 175.510 0.048 0.000 1.140 203 N CA -1.065 52.002 53.050 0.027 0.000 0.788 203 N CB 1.581 40.079 38.487 0.018 0.000 1.361 203 N HN -0.123 nan 8.380 nan 0.000 0.489 204 E N 0.881 121.130 120.200 0.082 0.000 1.941 204 E HA 0.222 4.576 4.350 0.007 0.000 0.275 204 E C -1.326 175.365 176.600 0.152 0.000 1.113 204 E CA -0.553 55.919 56.400 0.120 0.000 0.878 204 E CB 0.057 29.869 29.700 0.186 0.000 1.070 204 E HN 0.580 nan 8.360 nan 0.000 0.399 205 L N 5.760 127.011 121.223 0.045 0.000 2.290 205 L HA 0.311 4.655 4.340 0.007 0.000 0.284 205 L C -1.514 175.335 176.870 -0.035 0.000 1.078 205 L CA -0.179 54.689 54.840 0.046 0.000 0.815 205 L CB 0.193 42.247 42.059 -0.009 0.000 1.162 205 L HN 0.454 nan 8.230 nan 0.000 0.435 206 Y N 6.180 126.441 120.300 -0.066 0.000 2.369 206 Y HA 0.477 5.031 4.550 0.006 0.000 0.337 206 Y C -0.255 175.658 175.900 0.023 0.000 0.961 206 Y CA -0.426 57.610 58.100 -0.106 0.000 1.186 206 Y CB 1.183 39.499 38.460 -0.239 0.000 1.139 206 Y HN 0.453 nan 8.280 nan 0.000 0.494 207 L N 3.735 125.036 121.223 0.130 0.000 2.325 207 L HA 0.865 5.208 4.340 0.007 0.000 0.281 207 L C 0.128 177.077 176.870 0.131 0.000 1.004 207 L CA -0.003 54.910 54.840 0.123 0.000 0.823 207 L CB 1.270 43.330 42.059 0.002 0.000 1.236 207 L HN 0.843 nan 8.230 nan 0.000 0.415 208 G N 2.100 110.958 108.800 0.098 0.000 2.435 208 G HA2 0.269 4.233 3.960 0.007 0.000 0.228 208 G HA3 0.269 4.233 3.960 0.007 0.000 0.228 208 G C -1.743 172.932 174.900 -0.374 0.000 1.198 208 G CA -0.143 44.760 45.100 -0.328 0.000 0.948 208 G HN 0.494 nan 8.290 nan 0.000 0.487 209 S N -0.341 114.903 115.700 -0.760 0.000 2.543 209 S HA 0.606 5.080 4.470 0.007 0.000 0.271 209 S C -0.996 173.453 174.600 -0.252 0.000 1.148 209 S CA -0.723 57.290 58.200 -0.312 0.000 0.914 209 S CB 1.315 64.404 63.200 -0.186 0.000 1.096 209 S HN 0.611 nan 8.310 nan 0.000 0.471 210 N N 1.216 119.981 118.700 0.108 0.000 2.379 210 N HA 0.468 5.212 4.740 0.007 0.000 0.260 210 N C -0.699 174.907 175.510 0.159 0.000 1.254 210 N CA -0.307 52.887 53.050 0.241 0.000 0.958 210 N CB 1.130 39.800 38.487 0.305 0.000 1.208 210 N HN 0.407 nan 8.380 nan 0.000 0.532 211 V N 0.588 120.594 119.914 0.154 0.000 2.769 211 V HA 0.168 4.292 4.120 0.007 0.000 0.312 211 V C -0.208 175.932 176.094 0.076 0.000 1.058 211 V CA -0.395 61.968 62.300 0.104 0.000 0.952 211 V CB 1.180 33.057 31.823 0.090 0.000 1.019 211 V HN 0.698 nan 8.190 nan 0.000 0.445 212 Q N 1.995 121.826 119.800 0.052 0.000 2.423 212 Q HA -0.236 4.108 4.340 0.007 0.000 0.332 212 Q C 1.086 177.062 176.000 -0.039 0.000 1.355 212 Q CA 0.941 56.753 55.803 0.015 0.000 0.947 212 Q CB -0.555 28.194 28.738 0.018 0.000 1.189 212 Q HN 0.775 nan 8.270 nan 0.000 0.418 213 E N 0.920 121.030 120.200 -0.150 0.000 2.122 213 E HA -0.145 4.209 4.350 0.007 0.000 0.190 213 E C 1.049 177.501 176.600 -0.246 0.000 0.977 213 E CA 0.752 56.969 56.400 -0.305 0.000 0.820 213 E CB 0.364 29.560 29.700 -0.840 0.000 0.770 213 E HN 0.438 nan 8.360 nan 0.000 0.462 214 E N 0.444 120.517 120.200 -0.212 0.000 2.333 214 E HA -0.101 4.253 4.350 0.007 0.000 0.198 214 E C 1.928 178.497 176.600 -0.051 0.000 1.007 214 E CA 1.034 57.365 56.400 -0.114 0.000 0.845 214 E CB 0.159 29.791 29.700 -0.112 0.000 0.766 214 E HN 0.296 nan 8.360 nan 0.000 0.507 215 V N -3.905 115.987 119.914 -0.038 0.000 3.621 215 V HA 0.536 4.660 4.120 0.007 0.000 0.285 215 V C 1.053 177.147 176.094 -0.000 0.000 1.346 215 V CA 0.357 62.652 62.300 -0.009 0.000 1.104 215 V CB 0.450 32.273 31.823 -0.001 0.000 0.913 215 V HN 0.135 nan 8.190 nan 0.000 0.432 216 G N 0.862 109.660 108.800 -0.003 0.000 2.263 216 G HA2 -0.039 3.925 3.960 0.007 0.000 0.207 216 G HA3 -0.039 3.925 3.960 0.007 0.000 0.207 216 G C 0.003 174.933 174.900 0.050 0.000 1.072 216 G CA -0.372 44.741 45.100 0.021 0.000 0.800 216 G HN 0.910 nan 8.290 nan 0.000 0.491 217 L N -1.248 119.986 121.223 0.019 0.000 3.634 217 L HA -0.286 4.058 4.340 0.007 0.000 0.423 217 L C 2.227 179.180 176.870 0.138 0.000 1.253 217 L CA 1.005 55.869 54.840 0.040 0.000 0.885 217 L CB -1.541 40.538 42.059 0.034 0.000 1.789 217 L HN 0.492 nan 8.230 nan 0.000 0.904 218 R N 0.806 121.362 120.500 0.093 0.000 2.062 218 R HA -0.026 4.318 4.340 0.007 0.000 0.229 218 R C 2.198 178.565 176.300 0.112 0.000 1.128 218 R CA 1.441 57.599 56.100 0.098 0.000 0.960 218 R CB -0.257 30.052 30.300 0.015 0.000 0.855 218 R HN 0.583 nan 8.270 nan 0.000 0.432 219 G N 1.151 110.004 108.800 0.088 0.000 2.443 219 G HA2 -0.186 3.778 3.960 0.007 0.000 0.219 219 G HA3 -0.186 3.778 3.960 0.007 0.000 0.219 219 G C 1.604 176.564 174.900 0.100 0.000 1.131 219 G CA 0.714 45.878 45.100 0.107 0.000 0.775 219 G HN 0.385 nan 8.290 nan 0.000 0.547 220 A N 0.320 123.180 122.820 0.066 0.000 1.933 220 A HA -0.088 4.236 4.320 0.007 0.000 0.218 220 A C 2.090 179.588 177.584 -0.145 0.000 1.175 220 A CA 1.571 53.574 52.037 -0.056 0.000 0.628 220 A CB -0.690 18.251 19.000 -0.097 0.000 0.814 220 A HN 0.481 nan 8.150 nan 0.000 0.444 221 H N -0.014 118.998 119.070 -0.096 0.000 2.290 221 H HA -0.123 4.437 4.556 0.007 0.000 0.298 221 H C 2.581 177.830 175.328 -0.132 0.000 1.087 221 H CA 2.352 58.333 56.048 -0.112 0.000 1.291 221 H CB -0.374 29.340 29.762 -0.081 0.000 1.369 221 H HN 0.705 nan 8.280 nan 0.000 0.492 222 T N -1.236 113.337 114.554 0.032 0.000 2.978 222 T HA -0.083 4.271 4.350 0.007 0.000 0.262 222 T C 2.376 176.977 174.700 -0.166 0.000 1.063 222 T CA 1.103 63.170 62.100 -0.055 0.000 1.140 222 T CB -0.357 68.495 68.868 -0.026 0.000 0.886 222 T HN 0.349 nan 8.240 nan 0.000 0.470 223 S N 1.587 117.208 115.700 -0.133 0.000 2.395 223 S HA -0.092 4.382 4.470 0.007 0.000 0.225 223 S C 2.149 176.564 174.600 -0.309 0.000 1.027 223 S CA 1.153 59.208 58.200 -0.242 0.000 0.965 223 S CB -1.349 61.830 63.200 -0.034 0.000 0.812 223 S HN 0.549 nan 8.310 nan 0.000 0.482 224 T N 2.243 116.638 114.554 -0.265 0.000 2.777 224 T HA -0.067 4.287 4.350 0.007 0.000 0.266 224 T C 1.969 176.520 174.700 -0.248 0.000 1.040 224 T CA 1.888 63.819 62.100 -0.282 0.000 1.141 224 T CB -1.074 67.572 68.868 -0.370 0.000 0.868 224 T HN 0.532 nan 8.240 nan 0.000 0.444 225 T N 1.771 116.185 114.554 -0.235 0.000 2.708 225 T HA -0.078 4.275 4.350 0.007 0.000 0.266 225 T C 1.956 176.501 174.700 -0.259 0.000 1.037 225 T CA 1.195 63.173 62.100 -0.203 0.000 1.146 225 T CB -0.191 68.585 68.868 -0.153 0.000 0.865 225 T HN 0.372 nan 8.240 nan 0.000 0.435 226 K N 0.115 120.274 120.400 -0.401 0.000 2.057 226 K HA -0.045 4.279 4.320 0.007 0.000 0.207 226 K C 1.619 177.897 176.600 -0.536 0.000 1.049 226 K CA 1.448 57.398 56.287 -0.561 0.000 0.931 226 K CB -0.183 31.763 32.500 -0.923 0.000 0.714 226 K HN 0.418 nan 8.250 nan 0.000 0.440 227 F N 0.075 119.863 119.950 -0.269 0.000 2.746 227 F HA 0.080 4.611 4.527 0.006 0.000 0.297 227 F C 0.168 175.685 175.800 -0.471 0.000 1.113 227 F CA -0.352 57.384 58.000 -0.441 0.000 1.367 227 F CB 0.367 38.971 39.000 -0.659 0.000 1.111 227 F HN 0.070 nan 8.300 nan 0.000 0.590 228 D N 1.342 121.632 120.400 -0.183 0.000 2.737 228 D HA -0.140 4.504 4.640 0.007 0.000 0.238 228 D C -2.406 173.805 176.300 -0.148 0.000 1.157 228 D CA -0.039 53.871 54.000 -0.148 0.000 0.694 228 D CB -0.296 40.439 40.800 -0.108 0.000 1.021 228 D HN 0.112 nan 8.370 nan 0.000 0.420 229 P HA 0.131 nan 4.420 nan 0.000 0.276 229 P C 0.449 177.732 177.300 -0.030 0.000 1.244 229 P CA -0.148 62.899 63.100 -0.089 0.000 0.801 229 P CB 0.788 32.467 31.700 -0.034 0.000 1.006 230 E N -0.382 119.813 120.200 -0.008 0.000 2.318 230 E HA 0.120 4.474 4.350 0.007 0.000 0.193 230 E C 0.061 176.679 176.600 0.029 0.000 0.998 230 E CA 0.497 56.901 56.400 0.005 0.000 0.859 230 E CB 0.394 30.090 29.700 -0.006 0.000 0.812 230 E HN 0.145 nan 8.360 nan 0.000 0.492 231 V N 0.596 120.538 119.914 0.046 0.000 2.932 231 V HA 0.341 4.465 4.120 0.007 0.000 0.307 231 V C -1.671 174.515 176.094 0.155 0.000 1.147 231 V CA -0.892 61.452 62.300 0.075 0.000 0.951 231 V CB 2.308 34.129 31.823 -0.002 0.000 1.031 231 V HN 0.078 nan 8.190 nan 0.000 0.426 232 F N 5.443 125.396 119.950 0.004 0.000 2.529 232 F HA 0.786 5.317 4.527 0.006 0.000 0.320 232 F C -1.558 174.242 175.800 -0.000 0.000 1.118 232 F CA -0.733 57.267 58.000 0.000 0.000 0.915 232 F CB 1.615 40.615 39.000 -0.000 0.000 1.161 232 F HN 0.309 nan 8.300 nan 0.000 0.445 233 L N 6.281 127.004 121.223 -0.833 0.000 2.324 233 L HA 0.596 4.940 4.340 0.007 0.000 0.274 233 L C 0.056 176.256 176.870 -1.117 0.000 1.012 233 L CA -0.600 53.788 54.840 -0.753 0.000 0.859 233 L CB 0.953 42.795 42.059 -0.361 0.000 1.224 233 L HN 0.744 nan 8.230 nan 0.000 0.429 234 A N 3.497 125.666 122.820 -1.085 0.000 2.407 234 A HA 0.663 4.987 4.320 0.007 0.000 0.248 234 A C -0.335 177.105 177.584 -0.239 0.000 1.082 234 A CA -0.241 51.501 52.037 -0.492 0.000 0.785 234 A CB 0.506 19.438 19.000 -0.114 0.000 1.020 234 A HN 0.410 nan 8.150 nan 0.000 0.489 235 V N 3.160 123.001 119.914 -0.121 0.000 2.447 235 V HA 0.565 4.689 4.120 0.007 0.000 0.292 235 V C -0.887 175.191 176.094 -0.026 0.000 1.021 235 V CA -0.438 61.798 62.300 -0.106 0.000 0.850 235 V CB 1.314 32.998 31.823 -0.232 0.000 1.005 235 V HN 1.020 nan 8.190 nan 0.000 0.426 236 D N 2.363 122.846 120.400 0.139 0.000 2.683 236 D HA 0.507 5.151 4.640 0.007 0.000 0.246 236 D C -1.251 175.068 176.300 0.032 0.000 1.238 236 D CA -0.187 53.883 54.000 0.117 0.000 0.759 236 D CB 2.333 43.195 40.800 0.103 0.000 1.349 236 D HN 0.768 nan 8.370 nan 0.000 0.426 237 C N 0.702 119.925 119.300 -0.128 0.000 2.614 237 C HA 0.987 5.451 4.460 0.007 0.000 0.320 237 C C -0.373 174.502 174.990 -0.193 0.000 1.200 237 C CA -0.243 58.575 59.018 -0.334 0.000 1.700 237 C CB 0.936 28.288 27.740 -0.646 0.000 2.275 237 C HN 0.419 nan 8.230 nan 0.000 0.492 238 S N 2.309 117.866 115.700 -0.237 0.000 2.634 238 S HA 0.732 5.206 4.470 0.007 0.000 0.296 238 S C -2.951 171.583 174.600 -0.110 0.000 1.104 238 S CA -0.693 57.419 58.200 -0.146 0.000 0.920 238 S CB 1.730 64.835 63.200 -0.159 0.000 1.111 238 S HN 0.755 nan 8.310 nan 0.000 0.493 239 P HA 0.183 nan 4.420 nan 0.000 0.264 239 P C -1.324 176.025 177.300 0.082 0.000 1.183 239 P CA 0.064 63.192 63.100 0.048 0.000 0.763 239 P CB 0.218 31.974 31.700 0.093 0.000 0.807 240 A N 3.094 125.926 122.820 0.022 0.000 2.274 240 A HA 0.532 4.856 4.320 0.007 0.000 0.309 240 A C 1.371 179.000 177.584 0.074 0.000 1.226 240 A CA 0.008 52.066 52.037 0.035 0.000 0.853 240 A CB 0.198 19.166 19.000 -0.053 0.000 1.146 240 A HN 0.632 nan 8.150 nan 0.000 0.518 241 G N 1.405 110.287 108.800 0.137 0.000 3.088 241 G HA2 0.095 4.059 3.960 0.007 0.000 0.217 241 G HA3 0.095 4.059 3.960 0.007 0.000 0.217 241 G C 0.698 175.657 174.900 0.099 0.000 1.159 241 G CA 0.830 46.028 45.100 0.164 0.000 0.760 241 G HN 0.815 nan 8.290 nan 0.000 0.550 242 D N 0.735 121.158 120.400 0.038 0.000 2.172 242 D HA -0.178 4.466 4.640 0.007 0.000 0.196 242 D C 2.031 178.315 176.300 -0.028 0.000 0.999 242 D CA 1.157 55.163 54.000 0.010 0.000 0.856 242 D CB -0.616 40.179 40.800 -0.007 0.000 0.934 242 D HN 0.148 nan 8.370 nan 0.000 0.453 243 V N -1.187 118.654 119.914 -0.121 0.000 2.788 243 V HA -0.032 4.092 4.120 0.007 0.000 0.251 243 V C 0.849 176.822 176.094 -0.202 0.000 1.068 243 V CA 0.733 62.907 62.300 -0.209 0.000 1.090 243 V CB -0.450 31.177 31.823 -0.328 0.000 0.710 243 V HN 0.249 nan 8.190 nan 0.000 0.467 244 Y N -0.205 120.144 120.300 0.082 0.000 2.625 244 Y HA 0.451 5.005 4.550 0.006 0.000 0.285 244 Y C 1.745 177.679 175.900 0.057 0.000 1.168 244 Y CA 0.274 58.420 58.100 0.077 0.000 1.250 244 Y CB 0.419 38.933 38.460 0.089 0.000 1.130 244 Y HN 0.300 nan 8.280 nan 0.000 0.526 245 G N -0.083 108.806 108.800 0.148 0.000 2.284 245 G HA2 -0.324 3.640 3.960 0.007 0.000 0.261 245 G HA3 -0.324 3.640 3.960 0.007 0.000 0.261 245 G C 0.971 175.931 174.900 0.100 0.000 0.997 245 G CA 0.030 45.193 45.100 0.105 0.000 0.621 245 G HN 0.697 nan 8.290 nan 0.000 0.534 246 G N -0.213 108.666 108.800 0.131 0.000 2.525 246 G HA2 0.542 4.506 3.960 0.007 0.000 0.276 246 G HA3 0.542 4.506 3.960 0.007 0.000 0.276 246 G C 0.312 175.273 174.900 0.101 0.000 1.388 246 G CA 0.570 45.736 45.100 0.111 0.000 1.050 246 G HN 1.173 nan 8.290 nan 0.000 0.520 247 Q N -2.050 117.810 119.800 0.100 0.000 2.204 247 Q HA 0.564 4.908 4.340 0.007 0.000 0.254 247 Q C -0.111 176.018 176.000 0.215 0.000 0.981 247 Q CA -0.453 55.426 55.803 0.126 0.000 0.897 247 Q CB 1.646 30.444 28.738 0.100 0.000 1.273 247 Q HN 1.823 nan 8.270 nan 0.000 0.464 248 G N 1.267 110.229 108.800 0.269 0.000 3.391 248 G HA2 -0.167 3.797 3.960 0.007 0.000 0.683 248 G HA3 -0.167 3.797 3.960 0.007 0.000 0.683 248 G C -1.254 173.715 174.900 0.116 0.000 1.071 248 G CA -0.230 45.040 45.100 0.283 0.000 0.904 248 G HN 0.632 nan 8.290 nan 0.000 0.452 249 K N 2.276 122.717 120.400 0.069 0.000 2.358 249 K HA 0.636 4.960 4.320 0.007 0.000 0.260 249 K C 0.652 177.250 176.600 -0.003 0.000 0.956 249 K CA -1.152 55.150 56.287 0.025 0.000 0.834 249 K CB 0.784 33.301 32.500 0.030 0.000 1.102 249 K HN 0.388 nan 8.250 nan 0.000 0.431 250 I N 3.813 124.370 120.570 -0.021 0.000 2.821 250 I HA -0.006 4.168 4.170 0.007 0.000 0.294 250 I C 1.365 177.474 176.117 -0.013 0.000 1.210 250 I CA 1.854 63.141 61.300 -0.021 0.000 1.430 250 I CB 0.619 38.594 38.000 -0.041 0.000 1.356 250 I HN 0.977 nan 8.210 nan 0.000 0.563 251 G N 4.402 113.202 108.800 -0.000 0.000 2.199 251 G HA2 -0.262 3.702 3.960 0.007 0.000 0.254 251 G HA3 -0.262 3.702 3.960 0.007 0.000 0.254 251 G C 0.753 175.649 174.900 -0.006 0.000 0.982 251 G CA 0.260 45.360 45.100 -0.000 0.000 0.632 251 G HN 0.557 nan 8.290 nan 0.000 0.529 252 D N 1.151 121.546 120.400 -0.009 0.000 2.325 252 D HA 0.475 5.119 4.640 0.007 0.000 0.225 252 D C 1.538 177.822 176.300 -0.027 0.000 1.096 252 D CA 1.860 55.849 54.000 -0.019 0.000 0.844 252 D CB -0.014 40.782 40.800 -0.007 0.000 0.925 252 D HN 1.452 nan 8.370 nan 0.000 0.513 253 G N -0.229 108.562 108.800 -0.014 0.000 2.615 253 G HA2 -0.223 3.741 3.960 0.007 0.000 0.218 253 G HA3 -0.223 3.741 3.960 0.007 0.000 0.218 253 G C 0.109 174.996 174.900 -0.022 0.000 1.339 253 G CA -0.334 44.757 45.100 -0.015 0.000 0.884 253 G HN 0.187 nan 8.290 nan 0.000 0.559 254 T N 0.187 114.722 114.554 -0.031 0.000 2.868 254 T HA 0.552 4.906 4.350 0.007 0.000 0.292 254 T C 0.834 175.505 174.700 -0.048 0.000 1.028 254 T CA -0.160 61.913 62.100 -0.044 0.000 1.059 254 T CB 0.011 68.848 68.868 -0.052 0.000 0.991 254 T HN 0.664 nan 8.240 nan 0.000 0.531 255 L N 4.258 125.448 121.223 -0.055 0.000 2.334 255 L HA 0.472 4.816 4.340 0.007 0.000 0.277 255 L C -0.099 176.777 176.870 0.011 0.000 1.075 255 L CA -1.042 53.779 54.840 -0.031 0.000 0.804 255 L CB 1.141 43.112 42.059 -0.148 0.000 1.174 255 L HN 0.486 nan 8.230 nan 0.000 0.438 256 I N 3.596 124.195 120.570 0.049 0.000 2.347 256 I HA 0.224 4.398 4.170 0.007 0.000 0.283 256 I C 0.319 176.585 176.117 0.249 0.000 1.058 256 I CA -0.150 61.175 61.300 0.042 0.000 1.202 256 I CB 0.903 38.764 38.000 -0.233 0.000 1.386 256 I HN 0.653 nan 8.210 nan 0.000 0.475 257 R N 6.140 126.765 120.500 0.208 0.000 2.608 257 R HA 0.155 4.499 4.340 0.007 0.000 0.277 257 R C 0.831 177.242 176.300 0.184 0.000 1.341 257 R CA -0.264 55.946 56.100 0.183 0.000 1.199 257 R CB 0.030 30.419 30.300 0.148 0.000 1.156 257 R HN 0.520 nan 8.270 nan 0.000 0.558 258 F N 2.368 122.463 119.950 0.241 0.000 2.367 258 F HA 0.121 4.653 4.527 0.007 0.000 0.298 258 F C -0.171 175.764 175.800 0.226 0.000 1.094 258 F CA -0.226 57.908 58.000 0.223 0.000 1.409 258 F CB -0.162 38.987 39.000 0.248 0.000 1.064 258 F HN 0.272 nan 8.300 nan 0.000 0.528 259 Y N 1.605 121.634 120.300 -0.452 0.000 2.504 259 Y HA 0.489 5.043 4.550 0.007 0.000 0.344 259 Y C -1.709 174.048 175.900 -0.239 0.000 1.023 259 Y CA -1.860 56.075 58.100 -0.274 0.000 1.020 259 Y CB 1.476 39.783 38.460 -0.255 0.000 1.282 259 Y HN 0.246 nan 8.280 nan 0.000 0.454 260 D N 4.043 123.919 120.400 -0.874 0.000 2.599 260 D HA 0.401 5.044 4.640 0.007 0.000 0.252 260 D C -2.837 172.846 176.300 -1.029 0.000 1.232 260 D CA -2.070 51.474 54.000 -0.760 0.000 0.819 260 D CB 1.930 42.583 40.800 -0.245 0.000 1.401 260 D HN 0.207 nan 8.370 nan 0.000 0.429 261 P HA 0.107 nan 4.420 nan 0.000 0.225 261 P C 1.092 178.301 177.300 -0.152 0.000 1.148 261 P CA 1.362 64.321 63.100 -0.235 0.000 0.779 261 P CB 0.204 31.887 31.700 -0.027 0.000 0.780 262 G N -2.861 105.859 108.800 -0.133 0.000 3.159 262 G HA2 0.010 3.974 3.960 0.007 0.000 0.232 262 G HA3 0.010 3.974 3.960 0.007 0.000 0.232 262 G C -0.018 174.907 174.900 0.041 0.000 1.116 262 G CA 0.264 45.355 45.100 -0.015 0.000 0.767 262 G HN 0.292 nan 8.290 nan 0.000 0.547 263 H N -0.366 118.565 119.070 -0.232 0.000 3.129 263 H HA 0.287 4.847 4.556 0.007 0.000 0.342 263 H C -1.757 173.405 175.328 -0.276 0.000 1.092 263 H CA -0.535 55.336 56.048 -0.294 0.000 1.310 263 H CB 1.336 30.898 29.762 -0.333 0.000 1.932 263 H HN -0.113 nan 8.280 nan 0.000 0.507 264 L N 5.444 126.226 121.223 -0.735 0.000 2.282 264 L HA 0.204 4.548 4.340 0.007 0.000 0.288 264 L C 0.161 176.643 176.870 -0.647 0.000 1.033 264 L CA -1.100 53.462 54.840 -0.462 0.000 0.807 264 L CB 1.394 43.358 42.059 -0.158 0.000 1.209 264 L HN 0.374 nan 8.230 nan 0.000 0.423 265 L N 4.985 126.081 121.223 -0.211 0.000 2.477 265 L HA 0.191 4.535 4.340 0.007 0.000 0.272 265 L C -0.201 176.693 176.870 0.041 0.000 1.157 265 L CA 0.580 55.429 54.840 0.016 0.000 0.889 265 L CB 0.179 42.356 42.059 0.196 0.000 1.158 265 L HN 0.393 nan 8.230 nan 0.000 0.473 266 L N 7.548 128.807 121.223 0.060 0.000 2.439 266 L HA 0.285 4.629 4.340 0.007 0.000 0.261 266 L C -1.177 175.769 176.870 0.128 0.000 1.153 266 L CA -1.566 53.333 54.840 0.098 0.000 0.808 266 L CB 0.318 42.457 42.059 0.134 0.000 1.126 266 L HN 0.533 nan 8.230 nan 0.000 0.460 267 P HA -0.088 nan 4.420 nan 0.000 0.217 267 P C 1.393 178.767 177.300 0.123 0.000 1.151 267 P CA 1.032 64.205 63.100 0.122 0.000 0.828 267 P CB 0.138 31.906 31.700 0.112 0.000 0.788 268 G N -0.220 108.654 108.800 0.123 0.000 2.440 268 G HA2 -0.282 3.682 3.960 0.007 0.000 0.218 268 G HA3 -0.282 3.682 3.960 0.007 0.000 0.218 268 G C 1.540 176.512 174.900 0.119 0.000 1.154 268 G CA 1.244 46.401 45.100 0.095 0.000 0.767 268 G HN 0.193 nan 8.290 nan 0.000 0.552 269 M N 0.426 120.107 119.600 0.136 0.000 2.200 269 M HA 0.184 4.668 4.480 0.007 0.000 0.265 269 M C 2.290 178.707 176.300 0.195 0.000 1.066 269 M CA 1.533 56.939 55.300 0.176 0.000 1.127 269 M CB -0.254 32.445 32.600 0.166 0.000 1.379 269 M HN 0.200 nan 8.290 nan 0.000 0.420 270 K N -0.249 120.248 120.400 0.161 0.000 2.063 270 K HA -0.214 4.110 4.320 0.007 0.000 0.208 270 K C 1.401 178.072 176.600 0.119 0.000 1.048 270 K CA 1.927 58.300 56.287 0.142 0.000 0.928 270 K CB -0.255 32.332 32.500 0.146 0.000 0.713 270 K HN 0.336 nan 8.250 nan 0.000 0.442 271 D N 0.002 120.481 120.400 0.132 0.000 2.117 271 D HA -0.171 4.472 4.640 0.007 0.000 0.197 271 D C 1.643 178.028 176.300 0.143 0.000 0.987 271 D CA 0.946 55.017 54.000 0.119 0.000 0.829 271 D CB -0.269 40.601 40.800 0.116 0.000 0.961 271 D HN 0.185 nan 8.370 nan 0.000 0.460 272 F N 1.242 121.206 119.950 0.023 0.000 2.146 272 F HA -0.060 4.470 4.527 0.006 0.000 0.298 272 F C 2.156 177.973 175.800 0.027 0.000 1.096 272 F CA 0.869 58.876 58.000 0.012 0.000 1.275 272 F CB -0.391 38.605 39.000 -0.006 0.000 1.008 272 F HN -0.122 nan 8.300 nan 0.000 0.480 273 L N -0.293 120.935 121.223 0.009 0.000 1.989 273 L HA -0.284 4.060 4.340 0.007 0.000 0.211 273 L C 2.537 179.378 176.870 -0.049 0.000 1.071 273 L CA 1.579 56.427 54.840 0.013 0.000 0.749 273 L CB -0.961 41.165 42.059 0.112 0.000 0.890 273 L HN 0.198 nan 8.230 nan 0.000 0.431 274 L N -1.146 120.016 121.223 -0.101 0.000 2.027 274 L HA -0.180 4.164 4.340 0.007 0.000 0.206 274 L C 2.666 179.476 176.870 -0.100 0.000 1.074 274 L CA 1.441 56.178 54.840 -0.172 0.000 0.745 274 L CB -0.846 41.161 42.059 -0.086 0.000 0.898 274 L HN 0.264 nan 8.230 nan 0.000 0.433 275 T N -0.895 113.623 114.554 -0.060 0.000 2.635 275 T HA -0.214 4.140 4.350 0.007 0.000 0.267 275 T C 1.878 176.532 174.700 -0.077 0.000 1.040 275 T CA 2.117 64.191 62.100 -0.044 0.000 1.156 275 T CB -0.345 68.514 68.868 -0.014 0.000 0.863 275 T HN 0.370 nan 8.240 nan 0.000 0.430 276 T N 2.012 116.465 114.554 -0.169 0.000 2.708 276 T HA -0.039 4.315 4.350 0.007 0.000 0.266 276 T C 2.377 177.105 174.700 0.046 0.000 1.037 276 T CA 1.219 63.233 62.100 -0.143 0.000 1.146 276 T CB -0.610 68.026 68.868 -0.387 0.000 0.865 276 T HN 0.437 nan 8.240 nan 0.000 0.435 277 A N 0.997 123.858 122.820 0.068 0.000 2.019 277 A HA -0.104 4.220 4.320 0.007 0.000 0.219 277 A C 2.204 179.789 177.584 0.002 0.000 1.164 277 A CA 1.743 53.719 52.037 -0.101 0.000 0.644 277 A CB -0.448 18.205 19.000 -0.579 0.000 0.805 277 A HN 0.417 nan 8.150 nan 0.000 0.449 278 E N 0.188 120.397 120.200 0.015 0.000 2.033 278 E HA -0.079 4.275 4.350 0.007 0.000 0.189 278 E C 1.888 178.506 176.600 0.030 0.000 0.979 278 E CA 1.429 57.858 56.400 0.049 0.000 0.802 278 E CB -0.254 29.472 29.700 0.044 0.000 0.763 278 E HN 0.679 nan 8.360 nan 0.000 0.449 279 E N -0.494 119.715 120.200 0.016 0.000 2.268 279 E HA -0.088 4.266 4.350 0.007 0.000 0.195 279 E C 1.398 178.009 176.600 0.018 0.000 0.995 279 E CA 0.792 57.200 56.400 0.013 0.000 0.836 279 E CB 0.011 29.714 29.700 0.004 0.000 0.763 279 E HN 0.266 nan 8.360 nan 0.000 0.491 280 A N 0.155 122.992 122.820 0.028 0.000 2.308 280 A HA 0.324 4.648 4.320 0.007 0.000 0.217 280 A C 1.603 179.207 177.584 0.034 0.000 1.216 280 A CA 0.554 52.613 52.037 0.038 0.000 0.864 280 A CB -0.032 19.009 19.000 0.068 0.000 0.902 280 A HN 0.262 nan 8.150 nan 0.000 0.499 281 G N 0.061 108.878 108.800 0.028 0.000 2.221 281 G HA2 -0.197 3.767 3.960 0.007 0.000 0.265 281 G HA3 -0.197 3.767 3.960 0.007 0.000 0.265 281 G C -0.039 174.868 174.900 0.012 0.000 1.041 281 G CA 0.218 45.329 45.100 0.018 0.000 0.807 281 G HN 0.331 nan 8.290 nan 0.000 0.502 282 I N 0.166 120.745 120.570 0.014 0.000 2.496 282 I HA 0.226 4.400 4.170 0.007 0.000 0.285 282 I C 0.895 177.004 176.117 -0.013 0.000 1.080 282 I CA -0.542 60.745 61.300 -0.020 0.000 1.404 282 I CB 1.167 39.088 38.000 -0.132 0.000 1.403 282 I HN 0.229 nan 8.210 nan 0.000 0.539 283 K N 7.571 127.943 120.400 -0.047 0.000 2.297 283 K HA 0.286 4.610 4.320 0.007 0.000 0.286 283 K C -1.144 175.409 176.600 -0.078 0.000 1.053 283 K CA -0.175 56.052 56.287 -0.101 0.000 0.940 283 K CB 0.536 32.990 32.500 -0.077 0.000 1.019 283 K HN 0.535 nan 8.250 nan 0.000 0.475 284 Y N 0.431 120.620 120.300 -0.185 0.000 2.644 284 Y HA 0.381 4.934 4.550 0.006 0.000 0.338 284 Y C -1.703 174.109 175.900 -0.148 0.000 1.119 284 Y CA -1.202 56.765 58.100 -0.223 0.000 1.060 284 Y CB 1.131 39.367 38.460 -0.373 0.000 1.294 284 Y HN 0.582 nan 8.280 nan 0.000 0.472 285 Q N 0.768 120.634 119.800 0.110 0.000 2.315 285 Q HA 0.444 4.788 4.340 0.007 0.000 0.273 285 Q C -2.105 174.020 176.000 0.208 0.000 1.053 285 Q CA -0.998 54.876 55.803 0.119 0.000 0.817 285 Q CB 2.336 31.133 28.738 0.098 0.000 1.326 285 Q HN 0.797 nan 8.270 nan 0.000 0.423 286 Y N 1.520 121.993 120.300 0.289 0.000 2.511 286 Y HA 0.221 4.775 4.550 0.007 0.000 0.332 286 Y C -0.763 175.410 175.900 0.456 0.000 1.177 286 Y CA 0.562 58.887 58.100 0.375 0.000 1.422 286 Y CB 0.590 39.219 38.460 0.281 0.000 1.271 286 Y HN 0.625 nan 8.280 nan 0.000 0.550 287 Y N 2.920 123.510 120.300 0.484 0.000 2.396 287 Y HA 0.405 4.959 4.550 0.006 0.000 0.332 287 Y C -1.283 174.545 175.900 -0.120 0.000 1.034 287 Y CA -1.675 56.548 58.100 0.205 0.000 1.057 287 Y CB 1.236 39.749 38.460 0.088 0.000 1.220 287 Y HN 0.726 nan 8.280 nan 0.000 0.440 288 C N 6.194 125.073 119.300 -0.702 0.000 2.239 288 C HA 0.778 5.242 4.460 0.007 0.000 0.323 288 C C 0.798 175.349 174.990 -0.731 0.000 1.205 288 C CA -0.133 58.414 59.018 -0.786 0.000 1.584 288 C CB -1.390 26.128 27.740 -0.371 0.000 2.201 288 C HN 1.094 nan 8.230 nan 0.000 0.475 289 G N 4.666 113.213 108.800 -0.422 0.000 2.406 289 G HA2 0.248 4.212 3.960 0.007 0.000 0.251 289 G HA3 0.248 4.212 3.960 0.007 0.000 0.251 289 G C 0.467 175.319 174.900 -0.080 0.000 1.271 289 G CA -0.255 44.739 45.100 -0.177 0.000 0.859 289 G HN 0.918 nan 8.290 nan 0.000 0.540 290 K N 1.126 121.500 120.400 -0.043 0.000 2.361 290 K HA 0.177 4.501 4.320 0.007 0.000 0.194 290 K C 1.263 177.870 176.600 0.011 0.000 1.032 290 K CA 0.424 56.714 56.287 0.005 0.000 1.048 290 K CB 0.706 33.207 32.500 0.001 0.000 0.842 290 K HN 0.545 nan 8.250 nan 0.000 0.526 291 G N -0.273 108.531 108.800 0.007 0.000 2.569 291 G HA2 0.532 4.496 3.960 0.007 0.000 0.300 291 G HA3 0.532 4.496 3.960 0.007 0.000 0.300 291 G C -0.602 174.295 174.900 -0.005 0.000 1.269 291 G CA -0.747 44.353 45.100 -0.001 0.000 0.959 291 G HN 0.101 nan 8.290 nan 0.000 0.478 292 G N -1.025 107.772 108.800 -0.006 0.000 2.562 292 G HA2 0.594 4.558 3.960 0.007 0.000 0.275 292 G HA3 0.594 4.558 3.960 0.007 0.000 0.275 292 G C 0.242 175.146 174.900 0.006 0.000 1.196 292 G CA 0.587 45.682 45.100 -0.007 0.000 0.908 292 G HN 1.163 nan 8.290 nan 0.000 0.524 293 T N -2.880 111.675 114.554 0.002 0.000 2.804 293 T HA 0.354 4.708 4.350 0.007 0.000 0.290 293 T C 0.457 175.178 174.700 0.035 0.000 1.099 293 T CA -0.427 61.688 62.100 0.024 0.000 1.011 293 T CB 1.746 70.629 68.868 0.025 0.000 1.291 293 T HN 0.204 nan 8.240 nan 0.000 0.523 294 D N 0.525 120.981 120.400 0.093 0.000 2.158 294 D HA -0.110 4.534 4.640 0.007 0.000 0.197 294 D C 2.325 178.704 176.300 0.131 0.000 0.995 294 D CA 1.906 55.984 54.000 0.131 0.000 0.846 294 D CB -0.712 40.253 40.800 0.276 0.000 0.941 294 D HN 0.752 nan 8.370 nan 0.000 0.456 295 A N 0.559 123.509 122.820 0.217 0.000 1.986 295 A HA -0.141 4.183 4.320 0.007 0.000 0.220 295 A C 2.393 179.981 177.584 0.006 0.000 1.171 295 A CA 2.206 54.315 52.037 0.120 0.000 0.640 295 A CB -1.100 17.745 19.000 -0.259 0.000 0.811 295 A HN 0.332 nan 8.150 nan 0.000 0.451 296 G N -1.241 107.562 108.800 0.005 0.000 2.462 296 G HA2 0.045 4.009 3.960 0.007 0.000 0.220 296 G HA3 0.045 4.009 3.960 0.007 0.000 0.220 296 G C 1.469 176.468 174.900 0.165 0.000 1.121 296 G CA 1.407 46.586 45.100 0.132 0.000 0.758 296 G HN 0.861 nan 8.290 nan 0.000 0.559 297 A N 0.294 123.094 122.820 -0.033 0.000 1.993 297 A HA 0.663 4.987 4.320 0.007 0.000 0.207 297 A C 2.648 180.013 177.584 -0.366 0.000 1.224 297 A CA 1.345 53.193 52.037 -0.316 0.000 0.749 297 A CB -0.473 18.208 19.000 -0.532 0.000 0.884 297 A HN 0.556 nan 8.150 nan 0.000 0.467 298 A N 0.755 123.387 122.820 -0.313 0.000 1.883 298 A HA -0.235 4.088 4.320 0.007 0.000 0.217 298 A C 2.071 179.509 177.584 -0.244 0.000 1.186 298 A CA 1.877 53.631 52.037 -0.472 0.000 0.624 298 A CB -1.152 17.179 19.000 -1.114 0.000 0.822 298 A HN 0.840 nan 8.150 nan 0.000 0.444 299 H N -0.097 118.883 119.070 -0.151 0.000 2.489 299 H HA 0.012 4.572 4.556 0.006 0.000 0.293 299 H C 1.339 176.647 175.328 -0.034 0.000 1.066 299 H CA 1.500 57.542 56.048 -0.010 0.000 1.305 299 H CB -0.556 29.301 29.762 0.159 0.000 1.386 299 H HN 0.457 nan 8.280 nan 0.000 0.551 300 L N 0.312 121.229 121.223 -0.510 0.000 2.592 300 L HA 0.138 4.482 4.340 0.007 0.000 0.227 300 L C 0.524 177.251 176.870 -0.238 0.000 1.127 300 L CA -0.006 54.577 54.840 -0.429 0.000 0.884 300 L CB 0.038 41.847 42.059 -0.416 0.000 1.065 300 L HN -0.026 nan 8.230 nan 0.000 0.457 301 K N 1.029 121.301 120.400 -0.213 0.000 2.087 301 K HA 0.272 4.596 4.320 0.007 0.000 0.255 301 K C 0.230 176.757 176.600 -0.122 0.000 0.988 301 K CA -0.442 55.747 56.287 -0.163 0.000 0.915 301 K CB 0.948 33.333 32.500 -0.192 0.000 1.043 301 K HN 0.041 nan 8.250 nan 0.000 0.457 302 N N 0.217 118.857 118.700 -0.100 0.000 1.175 302 N HA -0.259 4.485 4.740 0.007 0.000 0.114 302 N C 1.140 176.612 175.510 -0.064 0.000 0.804 302 N CA 1.635 54.638 53.050 -0.079 0.000 0.858 302 N CB -1.371 37.067 38.487 -0.081 0.000 1.032 302 N HN 0.792 nan 8.380 nan 0.000 0.617 303 G N 0.120 108.891 108.800 -0.048 0.000 2.598 303 G HA2 0.397 4.360 3.960 0.007 0.000 0.215 303 G HA3 0.397 4.360 3.960 0.007 0.000 0.215 303 G C 0.700 175.583 174.900 -0.028 0.000 1.131 303 G CA 1.445 46.525 45.100 -0.033 0.000 0.785 303 G HN 1.374 nan 8.290 nan 0.000 0.539 304 G N -1.832 106.947 108.800 -0.035 0.000 3.014 304 G HA2 0.249 4.213 3.960 0.007 0.000 0.683 304 G HA3 0.249 4.213 3.960 0.007 0.000 0.683 304 G C -1.145 173.774 174.900 0.032 0.000 1.271 304 G CA -0.482 44.607 45.100 -0.019 0.000 0.843 304 G HN 0.839 nan 8.290 nan 0.000 0.612 305 V N 3.612 123.565 119.914 0.064 0.000 2.462 305 V HA 0.464 4.588 4.120 0.007 0.000 0.288 305 V C -2.075 174.143 176.094 0.207 0.000 1.020 305 V CA -1.511 60.854 62.300 0.108 0.000 0.857 305 V CB 2.076 33.933 31.823 0.057 0.000 1.013 305 V HN 0.650 nan 8.190 nan 0.000 0.431 306 P HA 0.271 nan 4.420 nan 0.000 0.265 306 P C -0.230 177.215 177.300 0.242 0.000 1.193 306 P CA 0.690 63.926 63.100 0.227 0.000 0.765 306 P CB 0.606 32.407 31.700 0.169 0.000 0.823 307 S N 0.700 116.574 115.700 0.290 0.000 2.638 307 S HA 0.844 5.318 4.470 0.007 0.000 0.274 307 S C -0.610 174.071 174.600 0.135 0.000 1.157 307 S CA -0.570 57.767 58.200 0.228 0.000 0.826 307 S CB 2.072 65.457 63.200 0.308 0.000 1.139 307 S HN 0.574 nan 8.310 nan 0.000 0.474 308 T N -0.765 113.765 114.554 -0.040 0.000 2.658 308 T HA 0.571 4.925 4.350 0.007 0.000 0.306 308 T C -1.523 173.075 174.700 -0.169 0.000 1.544 308 T CA -0.786 61.264 62.100 -0.085 0.000 0.991 308 T CB 1.117 70.015 68.868 0.050 0.000 1.774 308 T HN 0.485 nan 8.240 nan 0.000 0.479 309 T N 1.885 116.382 114.554 -0.095 0.000 2.809 309 T HA 0.519 4.873 4.350 0.007 0.000 0.284 309 T C -0.444 174.239 174.700 -0.028 0.000 0.992 309 T CA -0.636 61.412 62.100 -0.087 0.000 0.957 309 T CB 0.549 69.390 68.868 -0.046 0.000 0.942 309 T HN 0.486 nan 8.240 nan 0.000 0.439 310 I N 4.000 124.544 120.570 -0.044 0.000 2.329 310 I HA 0.349 4.523 4.170 0.007 0.000 0.295 310 I C 1.060 177.239 176.117 0.102 0.000 1.109 310 I CA -0.230 61.091 61.300 0.034 0.000 1.297 310 I CB -0.327 37.645 38.000 -0.046 0.000 1.433 310 I HN 0.708 nan 8.210 nan 0.000 0.509 311 G N 5.055 113.896 108.800 0.070 0.000 2.454 311 G HA2 0.671 4.635 3.960 0.007 0.000 0.329 311 G HA3 0.671 4.635 3.960 0.007 0.000 0.329 311 G C -1.188 173.621 174.900 -0.151 0.000 1.177 311 G CA -0.415 44.659 45.100 -0.044 0.000 0.951 311 G HN 0.290 nan 8.290 nan 0.000 0.485 312 V N -0.212 119.455 119.914 -0.413 0.000 2.841 312 V HA 0.473 4.597 4.120 0.007 0.000 0.310 312 V C 0.206 176.059 176.094 -0.401 0.000 1.090 312 V CA -0.825 61.224 62.300 -0.418 0.000 0.930 312 V CB 1.771 33.186 31.823 -0.680 0.000 1.014 312 V HN 1.243 nan 8.190 nan 0.000 0.425 313 C N 2.900 122.038 119.300 -0.271 0.000 2.335 313 C HA 1.041 5.505 4.460 0.007 0.000 0.363 313 C C 0.157 175.095 174.990 -0.087 0.000 1.198 313 C CA -0.259 58.614 59.018 -0.242 0.000 2.279 313 C CB 0.633 28.216 27.740 -0.260 0.000 2.334 313 C HN 1.440 nan 8.230 nan 0.000 0.559 314 A N 1.594 124.380 122.820 -0.056 0.000 2.594 314 A HA 0.796 5.119 4.320 0.007 0.000 0.295 314 A C -0.872 176.670 177.584 -0.070 0.000 1.071 314 A CA -0.803 51.251 52.037 0.028 0.000 0.685 314 A CB 1.015 20.109 19.000 0.156 0.000 1.285 314 A HN 0.925 nan 8.150 nan 0.000 0.405 315 R N 0.560 120.943 120.500 -0.195 0.000 2.349 315 R HA 0.509 4.853 4.340 0.007 0.000 0.299 315 R C -1.144 174.857 176.300 -0.499 0.000 1.027 315 R CA -0.363 55.377 56.100 -0.600 0.000 0.958 315 R CB 0.287 29.871 30.300 -1.192 0.000 1.047 315 R HN 0.804 nan 8.270 nan 0.000 0.468 316 Y N -0.953 119.436 120.300 0.148 0.000 3.305 316 Y HA -0.220 4.334 4.550 0.007 0.000 0.209 316 Y C 0.085 176.065 175.900 0.134 0.000 1.354 316 Y CA -0.658 57.538 58.100 0.159 0.000 1.392 316 Y CB -2.641 35.917 38.460 0.163 0.000 1.446 316 Y HN 0.546 nan 8.280 nan 0.000 0.553 317 I N 1.428 122.093 120.570 0.159 0.000 2.948 317 I HA -0.029 4.145 4.170 0.007 0.000 0.290 317 I C 1.648 177.848 176.117 0.137 0.000 1.226 317 I CA 0.714 62.082 61.300 0.114 0.000 1.413 317 I CB 0.029 38.028 38.000 -0.002 0.000 1.352 317 I HN 0.548 nan 8.210 nan 0.000 0.597 318 H N 2.322 121.323 119.070 -0.115 0.000 2.826 318 H HA -0.157 4.403 4.556 0.007 0.000 0.306 318 H C 0.013 175.078 175.328 -0.438 0.000 1.235 318 H CA 0.315 56.138 56.048 -0.375 0.000 1.150 318 H CB -1.339 28.187 29.762 -0.394 0.000 1.409 318 H HN 0.681 nan 8.280 nan 0.000 0.420 319 S N -1.615 114.050 115.700 -0.059 0.000 2.819 319 S HA 0.325 4.799 4.470 0.007 0.000 0.299 319 S C 0.637 175.352 174.600 0.192 0.000 1.192 319 S CA -0.958 57.339 58.200 0.161 0.000 0.847 319 S CB 1.563 64.945 63.200 0.303 0.000 1.224 319 S HN 0.357 nan 8.310 nan 0.000 0.537 320 H N 0.374 119.601 119.070 0.261 0.000 2.551 320 H HA 0.253 4.813 4.556 0.007 0.000 0.266 320 H C -0.166 175.253 175.328 0.151 0.000 0.964 320 H CA 0.415 56.572 56.048 0.181 0.000 1.180 320 H CB 0.309 30.135 29.762 0.107 0.000 1.408 320 H HN 0.367 nan 8.280 nan 0.000 0.563 321 Q N 1.451 121.423 119.800 0.286 0.000 2.932 321 Q HA 0.244 4.588 4.340 0.007 0.000 0.248 321 Q C -0.567 175.627 176.000 0.323 0.000 0.982 321 Q CA -0.184 55.762 55.803 0.239 0.000 0.730 321 Q CB 1.318 30.155 28.738 0.164 0.000 1.249 321 Q HN 0.050 nan 8.270 nan 0.000 0.476 322 T N 1.821 116.562 114.554 0.312 0.000 2.799 322 T HA 0.581 4.935 4.350 0.007 0.000 0.286 322 T C -0.116 174.771 174.700 0.312 0.000 0.973 322 T CA -0.396 61.915 62.100 0.352 0.000 1.035 322 T CB 1.145 70.225 68.868 0.354 0.000 0.932 322 T HN 0.353 nan 8.240 nan 0.000 0.469 323 L N 5.076 126.426 121.223 0.212 0.000 2.341 323 L HA 0.774 5.118 4.340 0.007 0.000 0.278 323 L C -1.446 175.444 176.870 0.033 0.000 1.005 323 L CA -0.823 54.025 54.840 0.012 0.000 0.818 323 L CB 0.844 42.914 42.059 0.018 0.000 1.259 323 L HN 0.838 nan 8.230 nan 0.000 0.418 324 Y N 2.655 122.844 120.300 -0.184 0.000 2.677 324 Y HA 0.803 5.357 4.550 0.006 0.000 0.334 324 Y C -1.028 174.755 175.900 -0.195 0.000 1.196 324 Y CA -1.197 56.782 58.100 -0.202 0.000 1.059 324 Y CB 0.869 39.147 38.460 -0.304 0.000 1.315 324 Y HN 0.605 nan 8.280 nan 0.000 0.455 325 A N 2.824 125.678 122.820 0.057 0.000 2.301 325 A HA 0.531 4.855 4.320 0.007 0.000 0.312 325 A C 0.450 178.096 177.584 0.104 0.000 1.182 325 A CA -0.912 51.134 52.037 0.015 0.000 0.826 325 A CB 0.746 19.766 19.000 0.033 0.000 1.134 325 A HN 1.033 nan 8.150 nan 0.000 0.501 326 M N 0.697 120.322 119.600 0.042 0.000 2.254 326 M HA -0.111 4.373 4.480 0.007 0.000 0.265 326 M C 1.252 177.676 176.300 0.207 0.000 1.066 326 M CA 1.639 57.011 55.300 0.119 0.000 1.123 326 M CB -0.244 32.377 32.600 0.034 0.000 1.388 326 M HN 0.994 nan 8.290 nan 0.000 0.425 327 D N 0.700 121.180 120.400 0.132 0.000 2.123 327 D HA -0.192 4.452 4.640 0.007 0.000 0.196 327 D C 1.450 177.848 176.300 0.162 0.000 0.992 327 D CA 1.359 55.434 54.000 0.126 0.000 0.833 327 D CB 0.068 40.907 40.800 0.065 0.000 0.954 327 D HN 0.210 nan 8.370 nan 0.000 0.455 328 D N -0.645 119.856 120.400 0.170 0.000 2.133 328 D HA -0.198 4.446 4.640 0.007 0.000 0.195 328 D C 1.761 178.218 176.300 0.262 0.000 0.997 328 D CA 0.603 54.704 54.000 0.169 0.000 0.840 328 D CB -0.519 40.369 40.800 0.147 0.000 0.947 328 D HN 0.288 nan 8.370 nan 0.000 0.452 329 F N 1.242 121.355 119.950 0.271 0.000 2.069 329 F HA -0.181 4.350 4.527 0.007 0.000 0.298 329 F C 2.221 178.164 175.800 0.238 0.000 1.113 329 F CA 1.278 59.501 58.000 0.372 0.000 1.214 329 F CB -0.280 39.004 39.000 0.473 0.000 0.978 329 F HN -0.108 nan 8.300 nan 0.000 0.474 330 L N 0.039 121.518 121.223 0.426 0.000 2.042 330 L HA -0.232 4.112 4.340 0.007 0.000 0.210 330 L C 2.571 179.504 176.870 0.105 0.000 1.076 330 L CA 1.407 56.403 54.840 0.259 0.000 0.749 330 L CB -0.852 41.343 42.059 0.227 0.000 0.893 330 L HN 0.181 nan 8.230 nan 0.000 0.432 331 E N 0.248 120.506 120.200 0.097 0.000 2.051 331 E HA -0.198 4.156 4.350 0.007 0.000 0.192 331 E C 2.338 178.973 176.600 0.059 0.000 0.991 331 E CA 1.446 57.881 56.400 0.058 0.000 0.799 331 E CB -0.248 29.474 29.700 0.038 0.000 0.748 331 E HN 0.472 nan 8.360 nan 0.000 0.449 332 A N 1.242 124.091 122.820 0.049 0.000 1.940 332 A HA -0.254 4.070 4.320 0.007 0.000 0.219 332 A C 2.182 179.753 177.584 -0.021 0.000 1.176 332 A CA 1.996 54.074 52.037 0.069 0.000 0.631 332 A CB -0.459 18.605 19.000 0.106 0.000 0.814 332 A HN 0.159 nan 8.150 nan 0.000 0.446 333 Q N -0.055 119.635 119.800 -0.184 0.000 2.046 333 Q HA 0.025 4.369 4.340 0.007 0.000 0.200 333 Q C 2.058 178.015 176.000 -0.072 0.000 0.975 333 Q CA 2.217 57.880 55.803 -0.234 0.000 0.836 333 Q CB -0.724 27.817 28.738 -0.329 0.000 0.896 333 Q HN 0.516 nan 8.270 nan 0.000 0.428 334 A N -0.257 122.564 122.820 0.002 0.000 1.940 334 A HA -0.183 4.141 4.320 0.007 0.000 0.219 334 A C 2.130 179.767 177.584 0.087 0.000 1.176 334 A CA 1.519 53.581 52.037 0.042 0.000 0.631 334 A CB -1.087 17.949 19.000 0.061 0.000 0.814 334 A HN 0.604 nan 8.150 nan 0.000 0.446 335 F N -0.298 119.605 119.950 -0.078 0.000 2.163 335 F HA -0.067 4.464 4.527 0.006 0.000 0.297 335 F C 2.055 177.792 175.800 -0.105 0.000 1.094 335 F CA 1.180 59.125 58.000 -0.092 0.000 1.290 335 F CB -0.017 38.931 39.000 -0.087 0.000 1.017 335 F HN 0.179 nan 8.300 nan 0.000 0.483 336 L N 0.271 121.401 121.223 -0.156 0.000 2.046 336 L HA -0.269 4.075 4.340 0.007 0.000 0.208 336 L C 2.356 179.106 176.870 -0.201 0.000 1.077 336 L CA 1.661 56.349 54.840 -0.253 0.000 0.747 336 L CB -0.559 41.381 42.059 -0.199 0.000 0.896 336 L HN 0.316 nan 8.230 nan 0.000 0.432 337 Q N -0.626 119.098 119.800 -0.126 0.000 2.002 337 Q HA -0.237 4.107 4.340 0.007 0.000 0.204 337 Q C 2.276 178.224 176.000 -0.087 0.000 0.988 337 Q CA 1.866 57.616 55.803 -0.087 0.000 0.843 337 Q CB -0.321 28.386 28.738 -0.052 0.000 0.908 337 Q HN 0.626 nan 8.270 nan 0.000 0.420 338 A N 0.876 123.648 122.820 -0.081 0.000 1.948 338 A HA -0.196 4.128 4.320 0.007 0.000 0.220 338 A C 2.107 179.610 177.584 -0.136 0.000 1.177 338 A CA 1.299 53.290 52.037 -0.077 0.000 0.636 338 A CB -0.772 18.209 19.000 -0.031 0.000 0.815 338 A HN 0.295 nan 8.150 nan 0.000 0.449 339 L N -0.262 120.803 121.223 -0.263 0.000 2.017 339 L HA -0.175 4.169 4.340 0.007 0.000 0.208 339 L C 2.736 179.599 176.870 -0.011 0.000 1.073 339 L CA 1.692 56.373 54.840 -0.264 0.000 0.745 339 L CB -0.568 41.206 42.059 -0.475 0.000 0.894 339 L HN 0.471 nan 8.230 nan 0.000 0.432 340 V N -3.211 116.669 119.914 -0.058 0.000 2.548 340 V HA -0.166 3.958 4.120 0.007 0.000 0.249 340 V C 2.229 178.329 176.094 0.010 0.000 1.055 340 V CA 1.223 63.516 62.300 -0.012 0.000 1.065 340 V CB -0.705 31.092 31.823 -0.044 0.000 0.681 340 V HN 0.359 nan 8.190 nan 0.000 0.462 341 K N 0.401 120.799 120.400 -0.004 0.000 2.209 341 K HA -0.076 4.248 4.320 0.007 0.000 0.204 341 K C 2.139 178.763 176.600 0.039 0.000 1.048 341 K CA 1.429 57.720 56.287 0.008 0.000 0.940 341 K CB -0.164 32.333 32.500 -0.005 0.000 0.729 341 K HN 0.437 nan 8.250 nan 0.000 0.451 342 K N 0.509 120.959 120.400 0.082 0.000 2.367 342 K HA 0.153 4.477 4.320 0.007 0.000 0.194 342 K C -0.105 176.635 176.600 0.234 0.000 1.027 342 K CA -0.104 56.281 56.287 0.162 0.000 1.075 342 K CB 0.407 33.004 32.500 0.162 0.000 0.845 342 K HN 0.045 nan 8.250 nan 0.000 0.529 343 L N 3.001 124.320 121.223 0.159 0.000 2.315 343 L HA 0.078 4.422 4.340 0.007 0.000 0.283 343 L C -0.452 176.401 176.870 -0.029 0.000 1.089 343 L CA -0.189 54.651 54.840 -0.001 0.000 0.833 343 L CB 0.510 42.554 42.059 -0.025 0.000 1.170 343 L HN 0.212 nan 8.230 nan 0.000 0.442 344 D N 0.925 121.285 120.400 -0.068 0.000 2.744 344 D HA 0.259 4.903 4.640 0.007 0.000 0.304 344 D C 0.646 176.905 176.300 -0.068 0.000 1.179 344 D CA -0.901 53.072 54.000 -0.044 0.000 1.024 344 D CB 0.640 41.430 40.800 -0.017 0.000 1.453 344 D HN 0.027 nan 8.370 nan 0.000 0.529 345 R N 0.360 120.833 120.500 -0.044 0.000 2.094 345 R HA -0.143 4.201 4.340 0.007 0.000 0.239 345 R C 1.572 177.835 176.300 -0.062 0.000 1.137 345 R CA 2.530 58.603 56.100 -0.045 0.000 0.943 345 R CB -1.160 29.125 30.300 -0.025 0.000 0.850 345 R HN 0.431 nan 8.270 nan 0.000 0.433 346 S N -0.400 115.267 115.700 -0.055 0.000 2.351 346 S HA -0.181 4.293 4.470 0.007 0.000 0.220 346 S C 1.969 176.513 174.600 -0.094 0.000 1.035 346 S CA 2.007 60.171 58.200 -0.059 0.000 1.031 346 S CB -0.882 62.295 63.200 -0.038 0.000 0.928 346 S HN 0.767 nan 8.310 nan 0.000 0.433 347 T N 1.601 116.082 114.554 -0.122 0.000 2.746 347 T HA -0.101 4.253 4.350 0.007 0.000 0.267 347 T C 2.018 176.527 174.700 -0.318 0.000 1.039 347 T CA 1.455 63.421 62.100 -0.222 0.000 1.142 347 T CB -1.132 67.553 68.868 -0.305 0.000 0.866 347 T HN 0.377 nan 8.240 nan 0.000 0.444 348 V N 0.739 120.491 119.914 -0.270 0.000 2.515 348 V HA -0.100 4.024 4.120 0.007 0.000 0.250 348 V C 2.059 178.055 176.094 -0.164 0.000 1.058 348 V CA 2.047 64.208 62.300 -0.231 0.000 1.064 348 V CB -0.893 30.834 31.823 -0.160 0.000 0.675 348 V HN 0.208 nan 8.190 nan 0.000 0.461 349 D N 0.192 120.516 120.400 -0.127 0.000 2.178 349 D HA -0.057 4.587 4.640 0.007 0.000 0.202 349 D C 2.098 178.337 176.300 -0.102 0.000 0.974 349 D CA 1.442 55.384 54.000 -0.098 0.000 0.841 349 D CB -0.071 40.692 40.800 -0.062 0.000 0.953 349 D HN 0.494 nan 8.370 nan 0.000 0.478 350 L N 0.392 121.545 121.223 -0.117 0.000 2.072 350 L HA -0.080 4.264 4.340 0.007 0.000 0.205 350 L C 2.274 179.088 176.870 -0.093 0.000 1.079 350 L CA 0.711 55.490 54.840 -0.101 0.000 0.752 350 L CB -0.099 41.905 42.059 -0.092 0.000 0.906 350 L HN -0.031 nan 8.230 nan 0.000 0.436 351 I N 0.004 120.491 120.570 -0.139 0.000 2.264 351 I HA -0.332 3.842 4.170 0.007 0.000 0.248 351 I C 1.649 177.653 176.117 -0.188 0.000 1.111 351 I CA 1.484 62.712 61.300 -0.120 0.000 1.382 351 I CB -0.140 37.767 38.000 -0.155 0.000 1.060 351 I HN 0.170 nan 8.210 nan 0.000 0.418 352 K N -0.296 119.937 120.400 -0.279 0.000 2.500 352 K HA 0.038 4.362 4.320 0.007 0.000 0.206 352 K C -0.081 176.022 176.600 -0.829 0.000 1.034 352 K CA -0.165 55.773 56.287 -0.581 0.000 1.179 352 K CB -0.177 32.157 32.500 -0.277 0.000 0.884 352 K HN 0.186 nan 8.250 nan 0.000 0.493 353 H N 0.625 119.335 119.070 -0.600 0.000 3.089 353 H HA 0.057 4.617 4.556 0.007 0.000 0.262 353 H C -0.905 174.218 175.328 -0.341 0.000 1.160 353 H CA 0.130 55.957 56.048 -0.368 0.000 1.482 353 H CB -0.165 29.495 29.762 -0.169 0.000 1.511 353 H HN -0.051 nan 8.280 nan 0.000 0.483 354 Y N 0.000 120.111 120.300 -0.315 0.000 2.660 354 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 354 Y CA 0.000 57.941 58.100 -0.264 0.000 1.940 354 Y CB 0.000 38.392 38.460 -0.114 0.000 1.050 354 Y HN 0.000 nan 8.280 nan 0.000 0.758