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 1as7_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.069 52.037 0.054 0.000 0.836 4 A CB 0.000 19.022 19.000 0.037 0.000 0.831 5 T N -0.856 113.710 114.554 0.020 0.000 2.849 5 T HA 0.212 nan 4.350 nan 0.000 0.284 5 T C 1.193 175.888 174.700 -0.008 0.000 1.004 5 T CA -1.009 61.094 62.100 0.006 0.000 1.021 5 T CB 2.219 71.089 68.868 0.002 0.000 1.013 5 T HN -0.413 8.048 8.240 0.019 -0.209 0.527 6 A N 2.303 125.115 122.820 -0.014 0.000 1.908 6 A HA -0.230 nan 4.320 nan 0.000 0.218 6 A C 1.829 179.391 177.584 -0.037 0.000 1.181 6 A CA 2.931 54.950 52.037 -0.029 0.000 0.627 6 A CB -0.526 18.460 19.000 -0.023 0.000 0.818 6 A HN 0.562 8.706 8.150 -0.009 0.000 0.445 7 A N -1.503 121.302 122.820 -0.026 0.000 1.877 7 A HA -0.239 nan 4.320 nan 0.000 0.216 7 A C 2.583 180.149 177.584 -0.031 0.000 1.186 7 A CA 2.752 54.773 52.037 -0.027 0.000 0.620 7 A CB -0.727 18.263 19.000 -0.018 0.000 0.822 7 A HN 0.190 8.317 8.150 -0.019 0.013 0.443 8 E N -1.047 119.139 120.200 -0.023 0.000 2.051 8 E HA -0.394 nan 4.350 nan 0.000 0.192 8 E C 2.605 179.179 176.600 -0.042 0.000 0.991 8 E CA 2.725 59.114 56.400 -0.019 0.000 0.799 8 E CB -0.021 29.679 29.700 0.001 0.000 0.748 8 E HN -0.725 7.625 8.360 -0.017 0.000 0.449 9 I N -1.060 119.469 120.570 -0.069 0.000 2.163 9 I HA -0.485 nan 4.170 nan 0.000 0.243 9 I C 2.056 178.065 176.117 -0.180 0.000 1.085 9 I CA 3.571 64.771 61.300 -0.166 0.000 1.347 9 I CB -0.230 37.641 38.000 -0.215 0.000 1.044 9 I HN -0.152 8.027 8.210 -0.051 0.000 0.408 10 A N -1.243 121.503 122.820 -0.123 0.000 2.015 10 A HA -0.226 nan 4.320 nan 0.000 0.219 10 A C 1.001 178.536 177.584 -0.082 0.000 1.163 10 A CA 2.493 54.468 52.037 -0.104 0.000 0.646 10 A CB -0.663 18.292 19.000 -0.075 0.000 0.806 10 A HN -0.276 7.815 8.150 -0.098 0.000 0.448 11 A N -3.738 119.042 122.820 -0.066 0.000 2.123 11 A HA -0.028 nan 4.320 nan 0.000 0.214 11 A C 0.614 178.170 177.584 -0.046 0.000 1.152 11 A CA 0.020 52.029 52.037 -0.047 0.000 0.728 11 A CB 0.105 19.086 19.000 -0.033 0.000 0.814 11 A HN -0.675 7.299 8.150 -0.065 0.137 0.464 12 L N 0.122 121.311 121.223 -0.057 0.000 2.499 12 L HA -0.033 nan 4.340 nan 0.000 0.281 12 L C -1.867 174.978 176.870 -0.042 0.000 1.234 12 L CA -1.135 53.681 54.840 -0.040 0.000 0.839 12 L CB -0.805 41.230 42.059 -0.041 0.000 1.104 12 L HN -0.915 7.115 8.230 -0.079 0.153 0.500 13 P HA 0.089 nan 4.420 nan 0.000 0.276 13 P C -1.450 175.828 177.300 -0.037 0.000 1.230 13 P CA -0.155 62.928 63.100 -0.029 0.000 0.776 13 P CB 0.529 32.218 31.700 -0.019 0.000 0.888 14 R N 1.123 121.594 120.500 -0.048 0.000 2.474 14 R HA 0.602 nan 4.340 nan 0.000 0.295 14 R C -0.829 175.431 176.300 -0.068 0.000 0.980 14 R CA -0.861 55.202 56.100 -0.062 0.000 0.934 14 R CB 1.293 31.554 30.300 -0.065 0.000 1.101 14 R HN 0.194 8.437 8.270 -0.046 0.000 0.469 15 Q N 5.031 124.776 119.800 -0.092 0.000 2.275 15 Q HA 0.211 nan 4.340 nan 0.000 0.258 15 Q C -1.710 174.177 176.000 -0.189 0.000 0.960 15 Q CA -0.491 55.245 55.803 -0.112 0.000 0.801 15 Q CB 3.525 32.212 28.738 -0.085 0.000 1.302 15 Q HN 0.778 8.987 8.270 -0.102 0.000 0.433 16 K N 5.259 125.553 120.400 -0.177 0.000 2.218 16 K HA 0.486 nan 4.320 nan 0.000 0.276 16 K C -0.656 175.777 176.600 -0.279 0.000 1.022 16 K CA 0.143 56.289 56.287 -0.236 0.000 0.946 16 K CB 0.854 33.264 32.500 -0.149 0.000 1.000 16 K HN 0.255 8.427 8.250 -0.129 0.000 0.468 17 V N 3.442 123.092 119.914 -0.439 0.000 2.680 17 V HA 0.220 nan 4.120 nan 0.000 0.309 17 V C -0.798 175.150 176.094 -0.245 0.000 1.052 17 V CA -1.240 60.814 62.300 -0.409 0.000 0.908 17 V CB 2.354 33.707 31.823 -0.784 0.000 1.001 17 V HN 0.071 7.927 8.190 -0.556 0.000 0.431 18 E N 4.026 124.163 120.200 -0.106 0.000 2.146 18 E HA 0.201 nan 4.350 nan 0.000 0.282 18 E C -0.922 175.715 176.600 0.061 0.000 0.989 18 E CA -1.114 55.281 56.400 -0.009 0.000 0.799 18 E CB 0.905 30.616 29.700 0.018 0.000 1.088 18 E HN 0.154 8.467 8.360 -0.080 0.000 0.397 19 L N 1.787 123.075 121.223 0.108 0.000 2.436 19 L HA 0.151 nan 4.340 nan 0.000 0.265 19 L C -0.433 176.552 176.870 0.192 0.000 1.168 19 L CA -0.265 54.690 54.840 0.191 0.000 0.815 19 L CB 0.848 43.028 42.059 0.201 0.000 1.109 19 L HN 0.228 8.514 8.230 0.094 0.000 0.462 20 V N -2.761 117.298 119.914 0.241 0.000 2.735 20 V HA 0.344 nan 4.120 nan 0.000 0.310 20 V C -1.112 175.120 176.094 0.230 0.000 1.061 20 V CA -2.353 60.074 62.300 0.211 0.000 0.913 20 V CB 2.729 34.685 31.823 0.222 0.000 1.005 20 V HN 0.208 8.578 8.190 0.300 0.000 0.428 21 D N 3.346 123.871 120.400 0.207 0.000 2.414 21 D HA 0.287 nan 4.640 nan 0.000 0.242 21 D C -0.988 175.465 176.300 0.255 0.000 1.129 21 D CA -2.408 51.717 54.000 0.209 0.000 0.885 21 D CB -0.196 40.705 40.800 0.168 0.000 1.198 21 D HN 0.162 8.637 8.370 0.176 0.000 0.437 22 P HA 0.056 nan 4.420 nan 0.000 0.269 22 P C -1.765 175.580 177.300 0.076 0.000 1.217 22 P CA -0.954 62.238 63.100 0.153 0.000 0.783 22 P CB -0.667 31.082 31.700 0.081 0.000 0.898 23 P HA 0.169 nan 4.420 nan 0.000 0.253 23 P C -1.339 175.889 177.300 -0.121 0.000 1.260 23 P CA 0.196 63.202 63.100 -0.157 0.000 0.800 23 P CB 0.484 32.000 31.700 -0.307 0.000 1.162 24 F N 0.677 120.717 119.950 0.150 0.000 2.380 24 F HA 0.012 nan 4.527 nan 0.000 0.325 24 F C -0.917 174.944 175.800 0.101 0.000 1.136 24 F CA 1.348 59.408 58.000 0.100 0.000 1.171 24 F CB 0.961 40.012 39.000 0.086 0.000 1.230 24 F HN -0.751 7.582 8.300 0.205 0.090 0.554 25 V N 0.261 120.318 119.914 0.239 0.000 2.769 25 V HA 0.314 nan 4.120 nan 0.000 0.312 25 V C -0.570 175.624 176.094 0.165 0.000 1.061 25 V CA -2.378 60.005 62.300 0.137 0.000 0.931 25 V CB 1.767 33.602 31.823 0.019 0.000 1.010 25 V HN 0.173 8.514 8.190 0.252 0.000 0.433 26 H N 1.072 120.271 119.070 0.215 0.000 2.730 26 H HA 0.108 nan 4.556 nan 0.000 0.376 26 H C -0.297 175.209 175.328 0.297 0.000 1.299 26 H CA -0.697 55.483 56.048 0.220 0.000 1.447 26 H CB 0.838 30.731 29.762 0.218 0.000 1.493 26 H HN 0.404 8.753 8.280 0.115 0.000 0.619 27 A N 1.815 124.861 122.820 0.377 0.000 2.520 27 A HA -0.183 nan 4.320 nan 0.000 0.245 27 A C -1.542 176.258 177.584 0.360 0.000 1.072 27 A CA 1.092 53.279 52.037 0.250 0.000 0.761 27 A CB 0.189 19.283 19.000 0.157 0.000 1.004 27 A HN 0.426 8.803 8.150 0.378 0.000 0.499 28 H N -1.036 118.096 119.070 0.103 0.000 2.967 28 H HA 0.138 nan 4.556 nan 0.000 0.318 28 H C -2.572 172.810 175.328 0.089 0.000 1.375 28 H CA -1.755 54.362 56.048 0.115 0.000 1.132 28 H CB 1.215 31.007 29.762 0.051 0.000 1.848 28 H HN -0.417 7.745 8.280 -0.196 0.000 0.524 29 S N -1.061 114.747 115.700 0.181 0.000 2.482 29 S HA 0.335 nan 4.470 nan 0.000 0.303 29 S C 0.563 175.313 174.600 0.250 0.000 1.091 29 S CA -1.472 56.774 58.200 0.076 0.000 1.057 29 S CB 2.785 66.012 63.200 0.044 0.000 1.031 29 S HN 0.038 8.560 8.310 0.353 0.000 0.485 30 Q N 2.764 122.606 119.800 0.070 0.000 2.050 30 Q HA -0.315 nan 4.340 nan 0.000 0.202 30 Q C -0.652 175.468 176.000 0.199 0.000 0.980 30 Q CA 2.751 58.604 55.803 0.083 0.000 0.840 30 Q CB 0.307 28.905 28.738 -0.233 0.000 0.898 30 Q HN 0.450 8.667 8.270 -0.088 0.000 0.424 31 V N -1.210 118.720 119.914 0.027 0.000 2.465 31 V HA 0.232 nan 4.120 nan 0.000 0.279 31 V C -0.924 175.032 176.094 -0.229 0.000 1.045 31 V CA -1.634 60.628 62.300 -0.064 0.000 0.938 31 V CB 0.685 32.458 31.823 -0.084 0.000 0.986 31 V HN -0.683 7.487 8.190 -0.033 0.000 0.467 32 A N 6.817 129.297 122.820 -0.566 0.000 2.540 32 A HA 0.006 nan 4.320 nan 0.000 0.239 32 A C -0.628 176.779 177.584 -0.295 0.000 1.061 32 A CA 0.813 52.389 52.037 -0.767 0.000 0.758 32 A CB 0.358 18.954 19.000 -0.673 0.000 0.991 32 A HN 0.846 8.622 8.150 -0.434 0.113 0.502 33 E N 3.337 123.422 120.200 -0.191 0.000 2.073 33 E HA 0.132 nan 4.350 nan 0.000 0.269 33 E C 0.266 176.826 176.600 -0.066 0.000 0.917 33 E CA -0.777 55.568 56.400 -0.091 0.000 0.757 33 E CB 0.737 30.410 29.700 -0.045 0.000 1.111 33 E HN 0.399 8.648 8.360 -0.185 0.000 0.410 34 G N 4.668 113.432 108.800 -0.061 0.000 2.681 34 G HA2 -0.345 nan 3.960 nan 0.000 0.220 34 G HA3 -0.345 nan 3.960 nan 0.000 0.220 34 G C -1.004 173.871 174.900 -0.041 0.000 1.353 34 G CA -0.864 44.212 45.100 -0.040 0.000 0.872 34 G HN -0.022 8.228 8.290 -0.067 0.000 0.557 35 G N -1.103 107.684 108.800 -0.022 0.000 2.535 35 G HA2 0.154 nan 3.960 nan 0.000 0.282 35 G HA3 0.154 nan 3.960 nan 0.000 0.282 35 G C -1.774 173.129 174.900 0.005 0.000 1.350 35 G CA -1.187 43.907 45.100 -0.010 0.000 1.039 35 G HN -0.067 8.213 8.290 -0.017 0.000 0.509 36 P HA 0.001 nan 4.420 nan 0.000 0.266 36 P C -2.011 175.335 177.300 0.076 0.000 1.195 36 P CA 0.279 63.412 63.100 0.055 0.000 0.768 36 P CB 0.457 32.204 31.700 0.078 0.000 0.838 37 K N -1.026 119.427 120.400 0.088 0.000 2.466 37 K HA 0.577 nan 4.320 nan 0.000 0.260 37 K C -1.319 175.342 176.600 0.101 0.000 1.011 37 K CA -2.293 54.035 56.287 0.069 0.000 0.871 37 K CB 2.291 34.806 32.500 0.025 0.000 1.404 37 K HN 0.216 8.810 8.250 0.086 -0.293 0.450 38 V N 0.806 120.743 119.914 0.039 0.000 2.320 38 V HA 0.449 nan 4.120 nan 0.000 0.265 38 V C -0.905 175.165 176.094 -0.041 0.000 1.048 38 V CA -0.569 61.744 62.300 0.020 0.000 0.865 38 V CB -0.924 30.863 31.823 -0.061 0.000 1.043 38 V HN 0.472 8.661 8.190 -0.001 0.000 0.474 39 V N 8.942 128.828 119.914 -0.046 0.000 2.432 39 V HA 0.153 nan 4.120 nan 0.000 0.271 39 V C -0.677 175.289 176.094 -0.214 0.000 1.046 39 V CA -0.876 61.335 62.300 -0.147 0.000 0.945 39 V CB -0.476 31.305 31.823 -0.071 0.000 0.992 39 V HN 1.055 9.239 8.190 -0.009 0.000 0.471 40 E N 6.939 126.931 120.200 -0.346 0.000 2.175 40 E HA 0.721 nan 4.350 nan 0.000 0.278 40 E C -1.407 174.893 176.600 -0.500 0.000 0.969 40 E CA -1.459 54.777 56.400 -0.274 0.000 0.796 40 E CB 1.886 31.484 29.700 -0.170 0.000 1.104 40 E HN 0.632 8.661 8.360 -0.359 0.115 0.395 41 F N 2.668 122.576 119.950 -0.070 0.000 2.603 41 F HA 0.481 nan 4.527 nan 0.000 0.317 41 F C -1.343 174.440 175.800 -0.028 0.000 1.066 41 F CA -1.044 56.918 58.000 -0.063 0.000 0.941 41 F CB 4.395 43.354 39.000 -0.069 0.000 1.291 41 F HN 0.533 8.910 8.300 0.127 0.000 0.472 42 T N 2.477 117.145 114.554 0.190 0.000 2.971 42 T HA 0.681 nan 4.350 nan 0.000 0.304 42 T C -1.081 173.695 174.700 0.126 0.000 1.038 42 T CA -0.115 62.059 62.100 0.123 0.000 1.007 42 T CB 1.830 70.741 68.868 0.073 0.000 1.055 42 T HN 0.271 8.640 8.240 0.215 0.000 0.451 43 M N 6.187 125.859 119.600 0.120 0.000 2.326 43 M HA 0.375 nan 4.480 nan 0.000 0.292 43 M C -2.036 174.345 176.300 0.135 0.000 1.081 43 M CA -0.444 54.937 55.300 0.135 0.000 0.919 43 M CB 4.706 37.401 32.600 0.158 0.000 1.634 43 M HN 0.655 9.015 8.290 0.117 0.000 0.451 44 V N 2.577 122.558 119.914 0.112 0.000 2.539 44 V HA 0.630 nan 4.120 nan 0.000 0.292 44 V C -0.864 175.270 176.094 0.066 0.000 1.045 44 V CA -0.854 61.495 62.300 0.082 0.000 0.945 44 V CB 0.954 32.813 31.823 0.060 0.000 0.993 44 V HN 0.623 8.878 8.190 0.108 0.000 0.464 45 I N 6.537 127.116 120.570 0.015 0.000 2.396 45 I HA 0.185 nan 4.170 nan 0.000 0.292 45 I C -0.951 175.108 176.117 -0.098 0.000 0.999 45 I CA -0.146 61.087 61.300 -0.111 0.000 1.310 45 I CB 0.832 38.678 38.000 -0.256 0.000 1.404 45 I HN 0.520 8.748 8.210 0.031 0.000 0.496 46 E N 7.195 127.322 120.200 -0.123 0.000 2.210 46 E HA 0.332 nan 4.350 nan 0.000 0.266 46 E C -1.647 174.890 176.600 -0.106 0.000 0.883 46 E CA -1.626 54.730 56.400 -0.075 0.000 0.761 46 E CB 3.211 32.890 29.700 -0.034 0.000 1.156 46 E HN 0.564 8.828 8.360 -0.160 0.000 0.412 47 E N 5.248 125.414 120.200 -0.057 0.000 2.092 47 E HA 0.357 nan 4.350 nan 0.000 0.271 47 E C -1.384 175.210 176.600 -0.009 0.000 0.919 47 E CA -0.258 56.118 56.400 -0.039 0.000 0.760 47 E CB 1.146 30.857 29.700 0.019 0.000 1.106 47 E HN -0.132 8.364 8.360 -0.024 -0.150 0.408 48 K N 2.697 123.077 120.400 -0.033 0.000 2.536 48 K HA 0.341 nan 4.320 nan 0.000 0.269 48 K C -1.906 174.624 176.600 -0.117 0.000 0.965 48 K CA -1.898 54.361 56.287 -0.046 0.000 0.860 48 K CB 3.149 35.623 32.500 -0.044 0.000 1.423 48 K HN 0.476 8.692 8.250 -0.057 0.000 0.438 49 K N 2.312 122.605 120.400 -0.178 0.000 2.276 49 K HA 0.468 nan 4.320 nan 0.000 0.283 49 K C -0.571 175.913 176.600 -0.193 0.000 1.044 49 K CA 0.218 56.330 56.287 -0.293 0.000 0.944 49 K CB 0.631 32.923 32.500 -0.347 0.000 1.012 49 K HN 0.113 8.285 8.250 -0.130 0.000 0.472 50 I N -0.508 119.936 120.570 -0.211 0.000 2.785 50 I HA 0.464 nan 4.170 nan 0.000 0.302 50 I C -1.710 174.288 176.117 -0.198 0.000 1.069 50 I CA -1.579 59.623 61.300 -0.165 0.000 1.045 50 I CB 3.424 41.343 38.000 -0.135 0.000 1.236 50 I HN 0.466 8.518 8.210 -0.263 0.000 0.429 51 V N 5.274 125.098 119.914 -0.150 0.000 2.407 51 V HA 0.400 nan 4.120 nan 0.000 0.278 51 V C -0.061 175.940 176.094 -0.155 0.000 1.037 51 V CA 0.200 62.408 62.300 -0.153 0.000 0.900 51 V CB 0.853 32.617 31.823 -0.098 0.000 0.983 51 V HN 0.040 8.161 8.190 -0.114 0.000 0.459 52 I N 0.163 120.600 120.570 -0.221 0.000 4.057 52 I HA 0.451 nan 4.170 nan 0.000 0.334 52 I C -1.055 175.002 176.117 -0.101 0.000 1.308 52 I CA -0.304 60.879 61.300 -0.196 0.000 1.125 52 I CB 1.058 38.830 38.000 -0.380 0.000 1.034 52 I HN 1.086 9.025 8.210 -0.274 0.107 0.401 53 D N -0.703 119.654 120.400 -0.072 0.000 2.752 53 D HA 0.093 nan 4.640 nan 0.000 0.313 53 D C -0.903 175.402 176.300 0.009 0.000 1.225 53 D CA -0.811 53.198 54.000 0.014 0.000 0.976 53 D CB 1.501 42.370 40.800 0.114 0.000 1.443 53 D HN -0.682 7.628 8.370 -0.099 0.000 0.515 54 D N -3.781 116.636 120.400 0.028 0.000 2.363 54 D HA -0.141 nan 4.640 nan 0.000 0.226 54 D C -0.132 176.185 176.300 0.029 0.000 1.020 54 D CA 1.005 55.018 54.000 0.022 0.000 0.892 54 D CB -0.900 39.914 40.800 0.023 0.000 0.900 54 D HN 0.343 8.737 8.370 0.039 0.000 0.531 55 A N -1.788 121.061 122.820 0.049 0.000 2.308 55 A HA 0.128 nan 4.320 nan 0.000 0.217 55 A C 0.613 178.224 177.584 0.045 0.000 1.216 55 A CA -0.291 51.785 52.037 0.064 0.000 0.864 55 A CB 0.086 19.162 19.000 0.126 0.000 0.902 55 A HN -0.508 7.830 8.150 0.058 -0.152 0.499 56 G N -0.694 108.113 108.800 0.010 0.000 2.147 56 G HA2 -0.328 nan 3.960 nan 0.000 0.244 56 G HA3 -0.328 nan 3.960 nan 0.000 0.244 56 G C -0.145 174.731 174.900 -0.040 0.000 1.005 56 G CA 0.396 45.486 45.100 -0.016 0.000 0.713 56 G HN -0.553 7.700 8.290 0.004 0.039 0.515 57 T N 2.926 117.440 114.554 -0.066 0.000 2.834 57 T HA -0.063 nan 4.350 nan 0.000 0.298 57 T C -0.764 173.788 174.700 -0.246 0.000 0.966 57 T CA 1.759 63.762 62.100 -0.162 0.000 1.141 57 T CB 0.315 68.987 68.868 -0.326 0.000 0.905 57 T HN -0.295 8.213 8.240 -0.042 -0.292 0.535 58 E N 5.441 125.513 120.200 -0.214 0.000 2.222 58 E HA 0.773 nan 4.350 nan 0.000 0.272 58 E C -1.403 175.019 176.600 -0.296 0.000 0.982 58 E CA -0.768 55.487 56.400 -0.241 0.000 0.842 58 E CB 2.495 32.088 29.700 -0.178 0.000 1.144 58 E HN 0.100 8.371 8.360 -0.148 0.000 0.397 59 V N 0.782 120.481 119.914 -0.358 0.000 2.760 59 V HA 0.307 nan 4.120 nan 0.000 0.309 59 V C -1.459 174.466 176.094 -0.283 0.000 1.077 59 V CA -1.382 60.699 62.300 -0.366 0.000 0.910 59 V CB 4.031 35.426 31.823 -0.713 0.000 1.008 59 V HN 0.552 8.533 8.190 -0.348 0.000 0.424 60 H N 6.127 125.113 119.070 -0.140 0.000 3.109 60 H HA 0.238 nan 4.556 nan 0.000 0.266 60 H C -0.797 174.429 175.328 -0.169 0.000 1.334 60 H CA 0.009 55.992 56.048 -0.109 0.000 1.456 60 H CB -0.946 28.786 29.762 -0.051 0.000 1.587 60 H HN 0.344 8.674 8.280 0.082 0.000 0.500 61 A N 3.245 126.003 122.820 -0.104 0.000 2.425 61 A HA 0.168 nan 4.320 nan 0.000 0.249 61 A C -1.542 175.960 177.584 -0.137 0.000 1.084 61 A CA -0.296 51.678 52.037 -0.105 0.000 0.781 61 A CB 1.322 20.275 19.000 -0.079 0.000 1.019 61 A HN 0.779 8.830 8.150 -0.143 0.013 0.490 62 M N 2.882 122.367 119.600 -0.192 0.000 2.016 62 M HA 0.255 nan 4.480 nan 0.000 0.315 62 M C -1.740 174.374 176.300 -0.309 0.000 0.930 62 M CA -0.573 54.547 55.300 -0.300 0.000 0.899 62 M CB 1.013 33.382 32.600 -0.384 0.000 1.401 62 M HN -0.176 8.021 8.290 -0.157 0.000 0.386 63 A N 2.937 125.601 122.820 -0.260 0.000 2.331 63 A HA 0.629 nan 4.320 nan 0.000 0.320 63 A C -1.730 175.761 177.584 -0.156 0.000 1.138 63 A CA -1.693 50.243 52.037 -0.168 0.000 0.790 63 A CB 2.937 21.914 19.000 -0.039 0.000 1.206 63 A HN 0.788 8.800 8.150 -0.231 0.000 0.470 64 F N 2.239 122.191 119.950 0.003 0.000 2.495 64 F HA -0.072 nan 4.527 nan 0.000 0.365 64 F C 0.729 176.563 175.800 0.056 0.000 1.090 64 F CA 0.885 58.908 58.000 0.039 0.000 1.235 64 F CB 0.267 39.352 39.000 0.141 0.000 1.119 64 F HN 0.449 8.830 8.300 0.134 0.000 0.562 65 N N 4.817 123.660 118.700 0.239 0.000 2.778 65 N HA -0.399 nan 4.740 nan 0.000 0.249 65 N C -0.104 175.475 175.510 0.114 0.000 1.069 65 N CA 0.924 54.072 53.050 0.163 0.000 0.831 65 N CB -0.608 37.988 38.487 0.181 0.000 1.142 65 N HN 0.541 9.061 8.380 0.233 0.000 0.573 66 G N -6.924 101.925 108.800 0.081 0.000 2.162 66 G HA2 -0.527 nan 3.960 nan 0.000 0.260 66 G HA3 -0.527 nan 3.960 nan 0.000 0.260 66 G C -1.680 173.252 174.900 0.054 0.000 0.976 66 G CA 0.562 45.689 45.100 0.045 0.000 0.655 66 G HN -0.302 7.885 8.290 0.073 0.147 0.533 67 T N -4.490 110.117 114.554 0.090 0.000 2.908 67 T HA 0.422 nan 4.350 nan 0.000 0.290 67 T C -1.982 172.773 174.700 0.091 0.000 1.034 67 T CA -2.383 59.770 62.100 0.088 0.000 1.010 67 T CB 2.819 71.755 68.868 0.112 0.000 1.068 67 T HN -0.326 7.837 8.240 0.124 0.152 0.481 68 V N 1.700 121.652 119.914 0.064 0.000 2.349 68 V HA 0.446 nan 4.120 nan 0.000 0.284 68 V C -1.583 174.518 176.094 0.011 0.000 1.014 68 V CA -3.959 58.371 62.300 0.051 0.000 0.826 68 V CB 0.464 32.331 31.823 0.073 0.000 1.009 68 V HN 0.375 8.597 8.190 0.054 0.000 0.431 69 P HA 0.368 nan 4.420 nan 0.000 0.289 69 P C -1.290 176.098 177.300 0.147 0.000 1.299 69 P CA -1.331 61.797 63.100 0.046 0.000 0.766 69 P CB 1.631 33.340 31.700 0.015 0.000 1.226 70 G N -1.179 107.734 108.800 0.187 0.000 2.569 70 G HA2 0.066 nan 3.960 nan 0.000 0.249 70 G HA3 0.066 nan 3.960 nan 0.000 0.249 70 G C -1.388 173.681 174.900 0.281 0.000 1.216 70 G CA -1.595 43.680 45.100 0.293 0.000 0.845 70 G HN 0.120 8.358 8.290 0.111 0.118 0.568 71 P HA -0.084 nan 4.420 nan 0.000 0.271 71 P C -1.195 176.188 177.300 0.138 0.000 1.233 71 P CA -0.254 62.987 63.100 0.235 0.000 0.789 71 P CB 0.809 32.634 31.700 0.208 0.000 0.951 72 L N 0.399 121.647 121.223 0.041 0.000 2.305 72 L HA 0.291 nan 4.340 nan 0.000 0.281 72 L C -1.541 175.325 176.870 -0.007 0.000 1.085 72 L CA -0.721 54.020 54.840 -0.166 0.000 0.813 72 L CB 1.564 43.432 42.059 -0.318 0.000 1.157 72 L HN 0.222 8.539 8.230 0.144 0.000 0.436 73 M N 6.374 125.918 119.600 -0.093 0.000 2.268 73 M HA 0.291 nan 4.480 nan 0.000 0.344 73 M C -1.827 174.471 176.300 -0.003 0.000 1.106 73 M CA -0.402 54.786 55.300 -0.187 0.000 1.010 73 M CB 2.157 34.259 32.600 -0.830 0.000 1.649 73 M HN -0.296 7.937 8.290 -0.095 0.000 0.443 74 V N 3.391 123.483 119.914 0.295 0.000 2.407 74 V HA 0.780 nan 4.120 nan 0.000 0.291 74 V C -1.037 175.156 176.094 0.164 0.000 1.018 74 V CA -1.308 61.014 62.300 0.036 0.000 0.842 74 V CB 0.374 31.972 31.823 -0.375 0.000 0.996 74 V HN 0.234 8.970 8.190 0.909 0.000 0.426 75 V N 2.269 122.190 119.914 0.012 0.000 3.156 75 V HA 0.883 nan 4.120 nan 0.000 0.311 75 V C -1.721 174.270 176.094 -0.171 0.000 1.208 75 V CA -3.192 59.113 62.300 0.009 0.000 1.063 75 V CB 3.289 35.127 31.823 0.026 0.000 1.098 75 V HN 1.024 9.190 8.190 -0.040 0.000 0.452 76 H N -0.861 118.240 119.070 0.051 0.000 2.567 76 H HA 0.613 nan 4.556 nan 0.000 0.345 76 H C -1.098 174.236 175.328 0.010 0.000 1.169 76 H CA -1.672 54.403 56.048 0.044 0.000 1.227 76 H CB 3.107 32.891 29.762 0.037 0.000 1.607 76 H HN 0.337 9.009 8.280 0.139 -0.309 0.534 77 Q N 0.545 120.439 119.800 0.156 0.000 2.304 77 Q HA -0.510 nan 4.340 nan 0.000 0.301 77 Q C 0.259 176.266 176.000 0.011 0.000 1.063 77 Q CA 2.510 58.357 55.803 0.073 0.000 0.947 77 Q CB 0.337 29.134 28.738 0.097 0.000 1.201 77 Q HN 0.456 8.854 8.270 0.213 0.000 0.389 78 D N 3.770 124.122 120.400 -0.080 0.000 3.070 78 D HA -0.398 nan 4.640 nan 0.000 0.210 78 D C -0.840 175.304 176.300 -0.260 0.000 1.103 78 D CA 1.979 55.877 54.000 -0.170 0.000 0.980 78 D CB -0.678 40.073 40.800 -0.082 0.000 1.100 78 D HN 0.767 8.976 8.370 -0.087 0.108 0.423 79 D N -1.839 118.436 120.400 -0.208 0.000 2.432 79 D HA 0.426 nan 4.640 nan 0.000 0.258 79 D C -1.602 174.458 176.300 -0.401 0.000 1.146 79 D CA -0.047 53.860 54.000 -0.154 0.000 1.015 79 D CB 1.951 42.735 40.800 -0.027 0.000 1.107 79 D HN -0.582 7.642 8.370 -0.142 0.061 0.529 80 Y N -3.019 117.179 120.300 -0.169 0.000 2.364 80 Y HA 0.497 nan 4.550 nan 0.000 0.340 80 Y C -1.128 174.565 175.900 -0.344 0.000 0.975 80 Y CA -1.226 56.709 58.100 -0.276 0.000 1.089 80 Y CB 2.674 41.027 38.460 -0.179 0.000 1.192 80 Y HN 0.408 8.780 8.280 0.153 0.000 0.454 81 L N 3.091 123.994 121.223 -0.534 0.000 2.265 81 L HA 0.469 nan 4.340 nan 0.000 0.289 81 L C -2.047 174.625 176.870 -0.331 0.000 1.033 81 L CA -1.150 53.401 54.840 -0.480 0.000 0.814 81 L CB 1.832 43.344 42.059 -0.911 0.000 1.203 81 L HN 0.730 8.417 8.230 -0.904 0.000 0.423 82 E N 7.907 128.054 120.200 -0.089 0.000 2.102 82 E HA 0.513 nan 4.350 nan 0.000 0.263 82 E C -2.511 174.119 176.600 0.051 0.000 0.894 82 E CA -1.527 54.855 56.400 -0.029 0.000 0.746 82 E CB 2.517 32.197 29.700 -0.033 0.000 1.129 82 E HN 0.635 8.979 8.360 -0.026 0.000 0.416 83 L N 7.459 128.726 121.223 0.073 0.000 2.307 83 L HA 0.689 nan 4.340 nan 0.000 0.284 83 L C -2.128 174.809 176.870 0.113 0.000 1.023 83 L CA -1.295 53.628 54.840 0.138 0.000 0.810 83 L CB 2.962 45.135 42.059 0.190 0.000 1.231 83 L HN 0.506 8.764 8.230 0.046 0.000 0.423 84 T N 8.151 122.768 114.554 0.105 0.000 2.753 84 T HA 0.435 nan 4.350 nan 0.000 0.297 84 T C -1.959 172.803 174.700 0.103 0.000 0.981 84 T CA 0.230 62.382 62.100 0.087 0.000 0.956 84 T CB 0.145 69.050 68.868 0.062 0.000 0.936 84 T HN 0.679 8.882 8.240 0.117 0.107 0.463 85 L N 8.247 129.538 121.223 0.113 0.000 2.295 85 L HA 0.920 nan 4.340 nan 0.000 0.285 85 L C -2.353 174.586 176.870 0.115 0.000 1.035 85 L CA -1.326 53.594 54.840 0.134 0.000 0.806 85 L CB 2.941 45.101 42.059 0.168 0.000 1.214 85 L HN 0.241 8.535 8.230 0.108 0.000 0.426 86 I N 4.997 125.633 120.570 0.111 0.000 2.498 86 I HA 0.377 nan 4.170 nan 0.000 0.290 86 I C -2.530 173.640 176.117 0.088 0.000 1.032 86 I CA -1.155 60.198 61.300 0.089 0.000 1.073 86 I CB 3.103 41.146 38.000 0.072 0.000 1.251 86 I HN 0.603 8.886 8.210 0.123 0.000 0.426 87 N N 7.378 126.132 118.700 0.091 0.000 2.696 87 N HA 0.538 nan 4.740 nan 0.000 0.246 87 N C -2.880 172.679 175.510 0.082 0.000 1.057 87 N CA -3.348 49.766 53.050 0.106 0.000 0.867 87 N CB 2.007 40.591 38.487 0.161 0.000 1.141 87 N HN 0.590 9.022 8.380 0.086 0.000 0.517 88 P HA -0.031 nan 4.420 nan 0.000 0.267 88 P C 0.622 177.953 177.300 0.052 0.000 1.195 88 P CA 0.100 63.231 63.100 0.051 0.000 0.773 88 P CB 0.491 32.216 31.700 0.041 0.000 0.837 89 E N 0.569 120.794 120.200 0.042 0.000 2.265 89 E HA -0.229 nan 4.350 nan 0.000 0.196 89 E C -0.099 176.524 176.600 0.038 0.000 0.996 89 E CA 2.619 59.042 56.400 0.038 0.000 0.832 89 E CB -1.130 28.589 29.700 0.031 0.000 0.756 89 E HN 0.412 8.795 8.360 0.038 0.000 0.491 90 T N -6.917 107.660 114.554 0.038 0.000 3.072 90 T HA -0.095 nan 4.350 nan 0.000 0.266 90 T C 0.493 175.221 174.700 0.045 0.000 1.127 90 T CA 0.188 62.310 62.100 0.037 0.000 1.107 90 T CB -0.362 68.525 68.868 0.033 0.000 0.910 90 T HN -0.108 8.115 8.240 0.037 0.039 0.513 91 N N 2.583 121.317 118.700 0.056 0.000 2.408 91 N HA 0.082 nan 4.740 nan 0.000 0.260 91 N C -0.123 175.425 175.510 0.064 0.000 1.242 91 N CA 0.006 53.101 53.050 0.076 0.000 0.959 91 N CB 1.054 39.614 38.487 0.120 0.000 1.201 91 N HN -0.401 7.845 8.380 0.057 0.169 0.511 92 T N -4.396 110.198 114.554 0.065 0.000 3.040 92 T HA 0.198 nan 4.350 nan 0.000 0.266 92 T C -0.364 174.351 174.700 0.026 0.000 1.005 92 T CA -0.254 61.872 62.100 0.044 0.000 0.906 92 T CB 0.901 69.796 68.868 0.045 0.000 1.082 92 T HN 0.116 8.837 8.240 0.081 -0.432 0.531 93 L N -0.306 120.917 121.223 -0.001 0.000 2.333 93 L HA 0.337 nan 4.340 nan 0.000 0.263 93 L C -1.285 175.414 176.870 -0.285 0.000 1.014 93 L CA -1.614 53.159 54.840 -0.111 0.000 0.820 93 L CB 3.068 45.039 42.059 -0.147 0.000 1.352 93 L HN -0.657 7.750 8.230 0.045 -0.150 0.421 94 M N 0.284 119.727 119.600 -0.261 0.000 2.249 94 M HA 0.105 nan 4.480 nan 0.000 0.351 94 M C -1.532 174.507 176.300 -0.435 0.000 1.180 94 M CA -0.181 54.982 55.300 -0.228 0.000 1.127 94 M CB 0.705 33.248 32.600 -0.096 0.000 1.546 94 M HN -0.180 8.021 8.290 -0.148 0.000 0.461 95 H N 3.643 122.743 119.070 0.050 0.000 2.908 95 H HA 0.656 nan 4.556 nan 0.000 0.350 95 H C -1.902 173.450 175.328 0.041 0.000 1.217 95 H CA -1.110 54.959 56.048 0.036 0.000 1.168 95 H CB 4.534 34.309 29.762 0.020 0.000 1.891 95 H HN 0.521 8.813 8.280 0.019 0.000 0.566 96 N N -1.428 117.396 118.700 0.207 0.000 3.378 96 N HA 0.563 nan 4.740 nan 0.000 0.294 96 N C -1.988 173.657 175.510 0.225 0.000 1.544 96 N CA -0.765 52.384 53.050 0.165 0.000 0.872 96 N CB 2.811 41.348 38.487 0.083 0.000 1.670 96 N HN -0.144 8.382 8.380 0.243 0.000 0.551 97 I N -0.767 119.884 120.570 0.134 0.000 2.692 97 I HA 0.094 nan 4.170 nan 0.000 0.293 97 I C -2.288 173.777 176.117 -0.087 0.000 1.200 97 I CA -1.017 60.301 61.300 0.030 0.000 1.036 97 I CB 3.529 41.448 38.000 -0.135 0.000 1.258 97 I HN 0.245 8.516 8.210 0.101 0.000 0.421 98 D N 7.416 127.674 120.400 -0.238 0.000 2.440 98 D HA 0.279 nan 4.640 nan 0.000 0.239 98 D C -1.744 174.368 176.300 -0.314 0.000 1.084 98 D CA -2.067 51.789 54.000 -0.239 0.000 0.843 98 D CB 1.601 42.191 40.800 -0.350 0.000 1.097 98 D HN 0.496 8.596 8.370 -0.279 0.102 0.531 99 F N 4.717 124.521 119.950 -0.243 0.000 2.391 99 F HA 0.321 nan 4.527 nan 0.000 0.359 99 F C 1.140 176.838 175.800 -0.170 0.000 1.122 99 F CA -0.549 57.294 58.000 -0.263 0.000 1.120 99 F CB 1.020 39.673 39.000 -0.579 0.000 1.142 99 F HN 0.546 8.776 8.300 0.070 0.112 0.483 100 H N 7.430 126.508 119.070 0.014 0.000 2.545 100 H HA -0.252 nan 4.556 nan 0.000 0.282 100 H C 0.390 175.617 175.328 -0.168 0.000 1.020 100 H CA 2.079 58.147 56.048 0.033 0.000 1.243 100 H CB -0.043 29.852 29.762 0.222 0.000 1.377 100 H HN 0.695 9.042 8.280 0.111 0.000 0.581 101 A N -1.949 120.681 122.820 -0.316 0.000 2.072 101 A HA -0.049 nan 4.320 nan 0.000 0.216 101 A C -0.905 176.321 177.584 -0.597 0.000 1.156 101 A CA 0.610 52.062 52.037 -0.976 0.000 0.701 101 A CB 0.130 18.702 19.000 -0.713 0.000 0.816 101 A HN 0.286 8.345 8.150 -0.061 0.054 0.458 102 A N -1.802 120.604 122.820 -0.690 0.000 2.279 102 A HA 0.237 nan 4.320 nan 0.000 0.303 102 A C -0.657 176.733 177.584 -0.323 0.000 1.108 102 A CA -0.556 51.028 52.037 -0.756 0.000 0.830 102 A CB 1.090 19.323 19.000 -1.278 0.000 1.106 102 A HN -0.698 6.949 8.150 -0.564 0.165 0.493 103 T N 3.192 117.629 114.554 -0.195 0.000 2.791 103 T HA 0.234 nan 4.350 nan 0.000 0.288 103 T C -0.067 174.593 174.700 -0.066 0.000 0.999 103 T CA 0.039 62.081 62.100 -0.096 0.000 0.952 103 T CB 0.126 68.965 68.868 -0.048 0.000 0.938 103 T HN 0.399 8.540 8.240 -0.166 0.000 0.444 104 G N 4.038 112.804 108.800 -0.055 0.000 2.515 104 G HA2 -0.176 nan 3.960 nan 0.000 0.686 104 G HA3 -0.176 nan 3.960 nan 0.000 0.686 104 G C -1.367 173.514 174.900 -0.032 0.000 1.274 104 G CA -0.748 44.333 45.100 -0.031 0.000 0.874 104 G HN -0.216 8.039 8.290 -0.059 0.000 0.631 105 A N -0.506 122.306 122.820 -0.013 0.000 2.665 105 A HA -0.306 nan 4.320 nan 0.000 0.301 105 A C 0.267 177.846 177.584 -0.008 0.000 1.509 105 A CA 1.026 53.060 52.037 -0.005 0.000 0.789 105 A CB -1.674 17.327 19.000 0.002 0.000 1.024 105 A HN 0.355 8.501 8.150 -0.007 0.000 0.460 106 L N -8.168 113.049 121.223 -0.011 0.000 3.717 106 L HA -0.554 nan 4.340 nan 0.000 0.414 106 L C 0.380 177.238 176.870 -0.020 0.000 1.228 106 L CA 0.643 55.479 54.840 -0.007 0.000 0.918 106 L CB -2.702 39.361 42.059 0.007 0.000 1.865 106 L HN 0.227 8.443 8.230 -0.011 0.007 0.922 107 G N -4.481 104.291 108.800 -0.046 0.000 2.159 107 G HA2 -0.387 nan 3.960 nan 0.000 0.256 107 G HA3 -0.387 nan 3.960 nan 0.000 0.256 107 G C 0.098 174.963 174.900 -0.058 0.000 0.977 107 G CA 0.261 45.315 45.100 -0.076 0.000 0.652 107 G HN 0.516 8.660 8.290 -0.054 0.115 0.531 108 G N -2.524 106.260 108.800 -0.026 0.000 2.201 108 G HA2 -0.326 nan 3.960 nan 0.000 0.212 108 G HA3 -0.326 nan 3.960 nan 0.000 0.212 108 G C 1.171 176.095 174.900 0.039 0.000 0.994 108 G CA -0.007 45.107 45.100 0.023 0.000 0.644 108 G HN 0.012 8.079 8.290 -0.027 0.207 0.508 109 G N 3.102 111.911 108.800 0.015 0.000 2.442 109 G HA2 -0.306 nan 3.960 nan 0.000 0.219 109 G HA3 -0.306 nan 3.960 nan 0.000 0.219 109 G C 1.008 175.923 174.900 0.026 0.000 1.141 109 G CA 1.784 46.895 45.100 0.018 0.000 0.763 109 G HN -0.492 7.726 8.290 -0.003 0.070 0.554 110 G N -0.452 108.361 108.800 0.021 0.000 2.650 110 G HA2 0.030 nan 3.960 nan 0.000 0.214 110 G HA3 0.030 nan 3.960 nan 0.000 0.214 110 G C 0.377 175.293 174.900 0.026 0.000 1.136 110 G CA 0.443 45.555 45.100 0.021 0.000 0.789 110 G HN -0.331 7.956 8.290 0.015 0.012 0.536 111 L N -1.914 119.330 121.223 0.034 0.000 2.728 111 L HA 0.299 nan 4.340 nan 0.000 0.238 111 L C -0.428 176.474 176.870 0.054 0.000 1.143 111 L CA -0.643 54.221 54.840 0.040 0.000 0.937 111 L CB 0.738 42.821 42.059 0.040 0.000 1.225 111 L HN -0.729 7.349 8.230 0.037 0.174 0.507 112 T N -6.702 107.889 114.554 0.062 0.000 3.337 112 T HA 0.188 nan 4.350 nan 0.000 0.299 112 T C -0.194 174.553 174.700 0.079 0.000 0.998 112 T CA -1.133 61.016 62.100 0.080 0.000 0.948 112 T CB 1.035 69.968 68.868 0.109 0.000 1.170 112 T HN -0.863 7.356 8.240 0.055 0.054 0.508 113 E N 2.127 122.361 120.200 0.056 0.000 2.081 113 E HA 0.071 nan 4.350 nan 0.000 0.270 113 E C -0.355 176.273 176.600 0.047 0.000 1.180 113 E CA 0.295 56.723 56.400 0.046 0.000 0.926 113 E CB -0.748 28.966 29.700 0.023 0.000 1.035 113 E HN -0.169 8.219 8.360 0.047 0.000 0.418 114 I N 1.050 121.659 120.570 0.066 0.000 2.441 114 I HA 0.369 nan 4.170 nan 0.000 0.295 114 I C -1.434 174.715 176.117 0.053 0.000 0.994 114 I CA -2.154 59.184 61.300 0.064 0.000 1.144 114 I CB 1.900 39.952 38.000 0.087 0.000 1.314 114 I HN 0.496 8.759 8.210 0.088 0.000 0.445 115 N N 6.667 125.389 118.700 0.036 0.000 2.434 115 N HA 0.385 nan 4.740 nan 0.000 0.266 115 N C -2.687 172.849 175.510 0.044 0.000 1.223 115 N CA -1.584 51.479 53.050 0.023 0.000 0.972 115 N CB 0.080 38.576 38.487 0.014 0.000 1.207 115 N HN 0.082 8.818 8.380 0.035 -0.335 0.525 116 P HA -0.366 nan 4.420 nan 0.000 0.263 116 P C -0.333 176.994 177.300 0.044 0.000 1.195 116 P CA 1.607 64.740 63.100 0.054 0.000 0.762 116 P CB -0.203 31.524 31.700 0.045 0.000 0.799 117 G N 4.919 113.748 108.800 0.048 0.000 2.144 117 G HA2 -0.395 nan 3.960 nan 0.000 0.218 117 G HA3 -0.395 nan 3.960 nan 0.000 0.218 117 G C -1.193 173.731 174.900 0.040 0.000 0.988 117 G CA -0.242 44.882 45.100 0.039 0.000 0.659 117 G HN 0.886 9.021 8.290 0.057 0.189 0.522 118 E N -0.002 120.227 120.200 0.049 0.000 2.359 118 E HA 0.367 nan 4.350 nan 0.000 0.266 118 E C -1.979 174.657 176.600 0.060 0.000 0.920 118 E CA -1.372 55.058 56.400 0.049 0.000 0.788 118 E CB 4.094 33.822 29.700 0.047 0.000 1.279 118 E HN -0.362 8.033 8.360 0.058 0.000 0.438 119 K N -2.412 118.021 120.400 0.056 0.000 2.495 119 K HA 0.755 nan 4.320 nan 0.000 0.268 119 K C -1.620 175.016 176.600 0.061 0.000 1.008 119 K CA -1.174 55.151 56.287 0.064 0.000 0.882 119 K CB 3.203 35.737 32.500 0.055 0.000 1.443 119 K HN -0.001 8.278 8.250 0.048 0.000 0.447 120 T N -0.333 114.263 114.554 0.069 0.000 2.840 120 T HA 0.305 nan 4.350 nan 0.000 0.317 120 T C -2.325 172.417 174.700 0.069 0.000 1.401 120 T CA -0.473 61.666 62.100 0.065 0.000 1.028 120 T CB 2.553 71.465 68.868 0.072 0.000 1.317 120 T HN 0.382 8.668 8.240 0.077 0.000 0.495 121 I N 3.451 124.056 120.570 0.058 0.000 2.439 121 I HA 0.674 nan 4.170 nan 0.000 0.285 121 I C -1.328 174.824 176.117 0.059 0.000 1.021 121 I CA -0.728 60.606 61.300 0.057 0.000 1.091 121 I CB 2.203 40.224 38.000 0.035 0.000 1.242 121 I HN 0.258 8.499 8.210 0.051 0.000 0.439 122 L N 8.314 129.584 121.223 0.079 0.000 2.346 122 L HA 0.481 nan 4.340 nan 0.000 0.276 122 L C -2.543 174.371 176.870 0.073 0.000 1.006 122 L CA -1.450 53.442 54.840 0.087 0.000 0.817 122 L CB 3.945 46.081 42.059 0.130 0.000 1.272 122 L HN 0.433 8.718 8.230 0.091 0.000 0.421 123 R N 4.899 125.444 120.500 0.075 0.000 2.670 123 R HA 0.723 nan 4.340 nan 0.000 0.289 123 R C -1.607 174.795 176.300 0.169 0.000 0.965 123 R CA -1.133 55.002 56.100 0.059 0.000 0.899 123 R CB 3.055 33.369 30.300 0.023 0.000 1.173 123 R HN 0.201 8.518 8.270 0.078 0.000 0.456 124 F N 0.613 120.534 119.950 -0.049 0.000 2.641 124 F HA 0.267 nan 4.527 nan 0.000 0.308 124 F C -2.678 173.068 175.800 -0.090 0.000 1.105 124 F CA -1.680 56.278 58.000 -0.071 0.000 0.964 124 F CB 3.420 42.300 39.000 -0.200 0.000 1.294 124 F HN 0.327 8.511 8.300 -0.194 0.000 0.442 125 K N 2.588 122.995 120.400 0.010 0.000 2.276 125 K HA 0.180 nan 4.320 nan 0.000 0.285 125 K C -0.223 176.273 176.600 -0.173 0.000 1.062 125 K CA -0.694 55.351 56.287 -0.403 0.000 0.918 125 K CB 0.806 33.052 32.500 -0.424 0.000 1.055 125 K HN 0.338 8.693 8.250 0.176 0.000 0.477 126 A N 8.299 130.924 122.820 -0.324 0.000 2.906 126 A HA 0.265 nan 4.320 nan 0.000 0.289 126 A C 0.089 177.614 177.584 -0.098 0.000 1.675 126 A CA -0.310 51.650 52.037 -0.129 0.000 1.372 126 A CB -0.827 18.061 19.000 -0.188 0.000 1.091 126 A HN 0.616 8.460 8.150 -0.510 0.000 0.579 127 T N -2.323 112.196 114.554 -0.059 0.000 3.085 127 T HA -0.129 nan 4.350 nan 0.000 0.263 127 T C 0.115 174.827 174.700 0.022 0.000 1.127 127 T CA 1.200 63.278 62.100 -0.035 0.000 1.103 127 T CB -0.040 68.813 68.868 -0.025 0.000 0.921 127 T HN 0.070 8.271 8.240 -0.030 0.022 0.510 128 K N 0.202 120.633 120.400 0.051 0.000 2.397 128 K HA 0.508 nan 4.320 nan 0.000 0.253 128 K C -2.860 173.896 176.600 0.259 0.000 0.932 128 K CA -3.267 53.113 56.287 0.155 0.000 0.795 128 K CB 2.289 34.924 32.500 0.225 0.000 1.159 128 K HN -0.428 7.777 8.250 0.003 0.046 0.424 129 P HA 0.117 nan 4.420 nan 0.000 0.285 129 P C -1.341 175.932 177.300 -0.046 0.000 1.259 129 P CA -1.026 62.215 63.100 0.234 0.000 0.794 129 P CB 0.948 32.823 31.700 0.290 0.000 0.940 130 G N 0.120 108.696 108.800 -0.374 0.000 2.359 130 G HA2 -0.030 nan 3.960 nan 0.000 0.293 130 G HA3 -0.030 nan 3.960 nan 0.000 0.293 130 G C -2.691 171.720 174.900 -0.815 0.000 1.300 130 G CA 0.394 44.673 45.100 -1.367 0.000 0.888 130 G HN 0.143 8.333 8.290 0.005 0.102 0.541 131 V N -4.418 114.994 119.914 -0.835 0.000 2.427 131 V HA 1.025 nan 4.120 nan 0.000 0.286 131 V C -1.542 174.299 176.094 -0.421 0.000 1.034 131 V CA -3.019 59.076 62.300 -0.342 0.000 0.893 131 V CB 0.242 31.954 31.823 -0.186 0.000 0.982 131 V HN 0.212 7.692 8.190 -1.011 0.104 0.452 132 F N 4.415 124.337 119.950 -0.047 0.000 2.576 132 F HA 0.519 nan 4.527 nan 0.000 0.313 132 F C -0.800 175.000 175.800 -0.000 0.000 1.078 132 F CA -1.507 56.508 58.000 0.026 0.000 0.921 132 F CB 3.946 43.002 39.000 0.093 0.000 1.232 132 F HN 0.673 9.117 8.300 0.240 0.000 0.459 133 V N 1.207 121.220 119.914 0.166 0.000 2.834 133 V HA 0.323 nan 4.120 nan 0.000 0.301 133 V C -1.198 174.784 176.094 -0.187 0.000 1.066 133 V CA 0.246 62.497 62.300 -0.082 0.000 1.052 133 V CB 0.367 32.112 31.823 -0.131 0.000 1.021 133 V HN 0.858 9.208 8.190 0.268 0.000 0.480 134 Y N 0.943 121.075 120.300 -0.280 0.000 2.524 134 Y HA 1.000 nan 4.550 nan 0.000 0.347 134 Y C -2.733 173.003 175.900 -0.273 0.000 1.005 134 Y CA -2.826 54.987 58.100 -0.479 0.000 1.025 134 Y CB 2.485 40.467 38.460 -0.796 0.000 1.275 134 Y HN 0.360 8.250 8.280 -0.483 0.100 0.460 135 H N -3.371 115.652 119.070 -0.079 0.000 3.037 135 H HA 0.475 nan 4.556 nan 0.000 0.336 135 H C -2.172 173.301 175.328 0.241 0.000 1.323 135 H CA -1.563 54.551 56.048 0.109 0.000 1.159 135 H CB 2.574 32.343 29.762 0.011 0.000 1.882 135 H HN 0.603 8.636 8.280 -0.412 0.000 0.535 136 C N 1.705 121.309 119.300 0.507 0.000 2.593 136 C HA 0.209 nan 4.460 nan 0.000 0.409 136 C C -1.413 173.749 174.990 0.285 0.000 1.304 136 C CA -0.784 58.450 59.018 0.361 0.000 2.007 136 C CB -0.150 27.755 27.740 0.276 0.000 2.614 136 C HN 0.057 8.634 8.230 0.579 0.000 0.585 137 A N 7.696 130.602 122.820 0.143 0.000 3.266 137 A HA 0.496 nan 4.320 nan 0.000 0.310 137 A C -3.067 174.523 177.584 0.011 0.000 1.066 137 A CA -1.942 50.166 52.037 0.117 0.000 0.839 137 A CB 0.527 19.611 19.000 0.140 0.000 1.192 137 A HN 0.650 9.204 8.150 0.105 -0.342 0.496 138 P HA 0.356 nan 4.420 nan 0.000 0.282 138 P C -2.469 174.800 177.300 -0.051 0.000 1.262 138 P CA -1.629 61.392 63.100 -0.131 0.000 0.773 138 P CB -0.299 31.201 31.700 -0.333 0.000 0.879 139 P HA -0.283 nan 4.420 nan 0.000 0.260 139 P C 0.217 177.528 177.300 0.019 0.000 1.172 139 P CA 1.390 64.497 63.100 0.013 0.000 0.760 139 P CB -0.189 31.517 31.700 0.009 0.000 0.773 140 G N 2.625 111.451 108.800 0.043 0.000 2.258 140 G HA2 -0.265 nan 3.960 nan 0.000 0.233 140 G HA3 -0.265 nan 3.960 nan 0.000 0.233 140 G C -1.031 173.935 174.900 0.109 0.000 1.006 140 G CA 0.093 45.224 45.100 0.052 0.000 0.620 140 G HN 0.274 8.595 8.290 0.052 0.000 0.511 141 M N -4.349 115.341 119.600 0.150 0.000 4.045 141 M HA 0.435 nan 4.480 nan 0.000 0.498 141 M C -0.749 175.739 176.300 0.314 0.000 1.896 141 M CA -0.512 54.982 55.300 0.323 0.000 0.626 141 M CB 0.645 33.549 32.600 0.506 0.000 1.458 141 M HN -0.391 7.881 8.290 0.092 0.073 0.556 142 V N 3.266 123.298 119.914 0.196 0.000 2.233 142 V HA -0.178 nan 4.120 nan 0.000 0.247 142 V C -0.159 176.070 176.094 0.225 0.000 1.050 142 V CA 5.639 68.050 62.300 0.186 0.000 1.010 142 V CB -2.791 29.126 31.823 0.158 0.000 0.637 142 V HN 0.474 8.760 8.190 0.159 0.000 0.444 143 P HA -0.208 nan 4.420 nan 0.000 0.215 143 P C 0.872 178.307 177.300 0.225 0.000 1.157 143 P CA 3.065 66.250 63.100 0.142 0.000 0.868 143 P CB -0.316 31.428 31.700 0.074 0.000 0.788 144 W N -2.234 119.118 121.300 0.086 0.000 2.317 144 W HA -0.397 nan 4.660 nan 0.000 0.318 144 W C 1.438 178.044 176.519 0.146 0.000 1.227 144 W CA 3.408 60.798 57.345 0.075 0.000 1.269 144 W CB -0.607 28.923 29.460 0.117 0.000 1.155 144 W HN -0.209 8.231 8.180 0.433 0.000 0.484 145 H N -3.163 115.930 119.070 0.039 0.000 2.321 145 H HA -0.436 nan 4.556 nan 0.000 0.300 145 H C 2.606 177.907 175.328 -0.046 0.000 1.087 145 H CA 4.014 59.998 56.048 -0.108 0.000 1.319 145 H CB 0.371 30.154 29.762 0.034 0.000 1.379 145 H HN -0.728 7.932 8.280 0.634 0.000 0.501 146 V N -0.798 119.214 119.914 0.164 0.000 2.295 146 V HA -0.302 nan 4.120 nan 0.000 0.246 146 V C 2.495 178.611 176.094 0.038 0.000 1.049 146 V CA 4.522 66.871 62.300 0.081 0.000 1.024 146 V CB -0.371 31.454 31.823 0.003 0.000 0.648 146 V HN -0.174 8.152 8.190 0.226 0.000 0.447 147 V N -7.229 112.731 119.914 0.076 0.000 3.630 147 V HA 0.067 nan 4.120 nan 0.000 0.273 147 V C 0.395 176.611 176.094 0.204 0.000 1.248 147 V CA 1.881 64.265 62.300 0.141 0.000 1.170 147 V CB -1.708 30.286 31.823 0.285 0.000 0.899 147 V HN 0.232 8.375 8.190 0.098 0.105 0.457 148 S N -0.329 115.406 115.700 0.058 0.000 2.557 148 S HA 0.220 nan 4.470 nan 0.000 0.223 148 S C 0.377 175.045 174.600 0.113 0.000 0.969 148 S CA 0.621 58.841 58.200 0.034 0.000 0.927 148 S CB 0.925 63.917 63.200 -0.346 0.000 0.806 148 S HN -0.530 7.574 8.310 -0.029 0.189 0.489 149 G N -0.379 108.477 108.800 0.094 0.000 2.179 149 G HA2 -0.383 nan 3.960 nan 0.000 0.220 149 G HA3 -0.383 nan 3.960 nan 0.000 0.220 149 G C -0.816 174.089 174.900 0.008 0.000 0.990 149 G CA 0.301 45.431 45.100 0.049 0.000 0.646 149 G HN -0.252 7.991 8.290 0.053 0.079 0.517 150 M N 3.775 123.365 119.600 -0.017 0.000 3.596 150 M HA -0.057 nan 4.480 nan 0.000 0.219 150 M C -2.618 173.842 176.300 0.266 0.000 1.471 150 M CA -0.363 54.930 55.300 -0.011 0.000 1.644 150 M CB -1.480 31.013 32.600 -0.179 0.000 1.083 150 M HN -0.548 7.724 8.290 -0.030 0.000 0.579 151 N N -2.002 116.839 118.700 0.236 0.000 2.823 151 N HA 0.729 nan 4.740 nan 0.000 0.251 151 N C -1.853 173.525 175.510 -0.220 0.000 1.392 151 N CA -0.723 52.366 53.050 0.065 0.000 0.864 151 N CB 3.402 41.884 38.487 -0.009 0.000 1.481 151 N HN -0.258 8.173 8.380 0.172 0.051 0.508 152 G N -2.927 105.392 108.800 -0.802 0.000 2.677 152 G HA2 0.573 nan 3.960 nan 0.000 0.283 152 G HA3 0.573 nan 3.960 nan 0.000 0.283 152 G C -3.148 171.218 174.900 -0.890 0.000 1.221 152 G CA -0.427 44.130 45.100 -0.905 0.000 0.851 152 G HN 0.619 8.370 8.290 -0.899 0.000 0.504 153 A N -2.149 120.220 122.820 -0.752 0.000 2.601 153 A HA 0.992 nan 4.320 nan 0.000 0.291 153 A C -2.469 175.040 177.584 -0.125 0.000 1.075 153 A CA -0.500 51.335 52.037 -0.337 0.000 0.671 153 A CB 3.198 22.003 19.000 -0.325 0.000 1.277 153 A HN -0.027 7.710 8.150 -0.689 0.000 0.417 154 I N -6.025 114.576 120.570 0.052 0.000 2.828 154 I HA 0.933 nan 4.170 nan 0.000 0.302 154 I C -2.445 173.705 176.117 0.054 0.000 1.101 154 I CA -2.169 59.166 61.300 0.059 0.000 1.031 154 I CB 4.395 42.502 38.000 0.180 0.000 1.231 154 I HN 0.774 8.954 8.210 0.121 0.102 0.427 155 M N 3.332 122.929 119.600 -0.006 0.000 2.181 155 M HA 0.574 nan 4.480 nan 0.000 0.323 155 M C -2.174 174.156 176.300 0.050 0.000 1.004 155 M CA -1.406 53.907 55.300 0.022 0.000 0.941 155 M CB 2.863 35.434 32.600 -0.048 0.000 1.579 155 M HN 0.740 8.889 8.290 -0.051 0.110 0.427 156 V N 7.518 127.523 119.914 0.150 0.000 2.294 156 V HA 0.503 nan 4.120 nan 0.000 0.272 156 V C -1.013 175.206 176.094 0.209 0.000 1.027 156 V CA -1.066 61.315 62.300 0.135 0.000 0.823 156 V CB -0.689 31.257 31.823 0.205 0.000 1.030 156 V HN 1.002 9.309 8.190 0.196 0.000 0.457 157 L N 8.113 129.366 121.223 0.050 0.000 2.395 157 L HA 0.374 nan 4.340 nan 0.000 0.269 157 L C -2.014 174.963 176.870 0.178 0.000 1.133 157 L CA -2.416 52.466 54.840 0.070 0.000 0.812 157 L CB 0.668 42.629 42.059 -0.164 0.000 1.125 157 L HN 0.885 8.940 8.230 -0.135 0.094 0.452 158 P HA 0.017 nan 4.420 nan 0.000 0.269 158 P C -0.077 177.354 177.300 0.219 0.000 1.215 158 P CA -0.001 63.200 63.100 0.169 0.000 0.780 158 P CB 0.602 32.368 31.700 0.110 0.000 0.898 159 R N 2.224 122.816 120.500 0.153 0.000 2.105 159 R HA -0.271 nan 4.340 nan 0.000 0.239 159 R C 1.152 177.452 176.300 0.001 0.000 1.135 159 R CA 3.063 59.194 56.100 0.051 0.000 0.967 159 R CB -0.972 29.329 30.300 0.003 0.000 0.861 159 R HN 0.569 8.913 8.270 0.124 0.000 0.442 160 E N -2.819 117.417 120.200 0.060 0.000 2.335 160 E HA 0.013 nan 4.350 nan 0.000 0.191 160 E C 0.247 176.871 176.600 0.040 0.000 1.077 160 E CA -1.153 55.291 56.400 0.073 0.000 1.010 160 E CB -1.457 28.331 29.700 0.146 0.000 1.141 160 E HN -0.133 8.252 8.360 0.090 0.029 0.452 161 G N -0.817 107.977 108.800 -0.010 0.000 2.796 161 G HA2 -0.395 nan 3.960 nan 0.000 0.226 161 G HA3 -0.395 nan 3.960 nan 0.000 0.226 161 G C -1.331 173.380 174.900 -0.314 0.000 1.381 161 G CA -0.263 44.747 45.100 -0.150 0.000 0.867 161 G HN -0.366 7.797 8.290 0.066 0.166 0.552 162 L N -0.658 120.305 121.223 -0.432 0.000 2.453 162 L HA 0.120 nan 4.340 nan 0.000 0.261 162 L C -0.296 176.223 176.870 -0.585 0.000 1.179 162 L CA 0.001 54.554 54.840 -0.478 0.000 0.813 162 L CB 0.365 42.163 42.059 -0.435 0.000 1.110 162 L HN 0.310 8.325 8.230 -0.359 0.000 0.466 163 H N -0.865 118.159 119.070 -0.078 0.000 3.008 163 H HA 0.589 nan 4.556 nan 0.000 0.354 163 H C -1.790 173.506 175.328 -0.052 0.000 1.252 163 H CA -1.040 54.957 56.048 -0.084 0.000 1.117 163 H CB 4.558 34.290 29.762 -0.051 0.000 1.857 163 H HN -0.041 8.262 8.280 0.040 0.000 0.547 164 D N -0.580 119.783 120.400 -0.061 0.000 2.507 164 D HA 0.105 nan 4.640 nan 0.000 0.280 164 D C 1.805 178.092 176.300 -0.021 0.000 1.219 164 D CA -1.801 52.076 54.000 -0.205 0.000 1.085 164 D CB 1.288 41.821 40.800 -0.445 0.000 1.134 164 D HN 0.386 8.619 8.370 -0.042 0.111 0.583 165 G N -3.249 105.541 108.800 -0.016 0.000 2.450 165 G HA2 -0.338 nan 3.960 nan 0.000 0.220 165 G HA3 -0.338 nan 3.960 nan 0.000 0.220 165 G C 0.484 175.391 174.900 0.011 0.000 1.130 165 G CA 1.933 47.042 45.100 0.016 0.000 0.760 165 G HN 0.279 8.557 8.290 -0.019 0.000 0.557 166 K N 1.336 121.736 120.400 -0.001 0.000 2.965 166 K HA 0.133 nan 4.320 nan 0.000 0.216 166 K C 0.096 176.680 176.600 -0.025 0.000 1.164 166 K CA -1.396 54.885 56.287 -0.010 0.000 1.153 166 K CB -0.149 32.347 32.500 -0.006 0.000 1.045 166 K HN -0.791 7.583 8.250 -0.006 -0.127 0.460 167 G N 0.552 109.331 108.800 -0.034 0.000 2.196 167 G HA2 -0.364 nan 3.960 nan 0.000 0.268 167 G HA3 -0.364 nan 3.960 nan 0.000 0.268 167 G C -0.013 174.868 174.900 -0.032 0.000 0.975 167 G CA 0.837 45.877 45.100 -0.100 0.000 0.648 167 G HN -0.448 7.758 8.290 -0.014 0.076 0.538 168 K N 1.315 121.726 120.400 0.017 0.000 2.379 168 K HA -0.031 nan 4.320 nan 0.000 0.284 168 K C -0.721 175.925 176.600 0.078 0.000 1.044 168 K CA -0.443 55.866 56.287 0.037 0.000 0.974 168 K CB 0.484 32.967 32.500 -0.028 0.000 0.962 168 K HN -0.381 7.910 8.250 -0.011 -0.047 0.474 169 A N 4.156 127.047 122.820 0.117 0.000 2.511 169 A HA 0.071 nan 4.320 nan 0.000 0.242 169 A C -0.668 176.759 177.584 -0.261 0.000 1.069 169 A CA 0.335 52.289 52.037 -0.139 0.000 0.763 169 A CB 0.409 19.318 19.000 -0.153 0.000 1.001 169 A HN 0.302 8.522 8.150 0.116 0.000 0.498 170 L N 3.919 124.914 121.223 -0.380 0.000 2.316 170 L HA 0.146 nan 4.340 nan 0.000 0.280 170 L C -1.039 175.715 176.870 -0.193 0.000 1.006 170 L CA -0.663 53.908 54.840 -0.448 0.000 0.836 170 L CB 1.480 43.069 42.059 -0.784 0.000 1.221 170 L HN -0.177 7.661 8.230 -0.464 0.114 0.418 171 T N 5.889 120.441 114.554 -0.004 0.000 2.791 171 T HA 0.387 nan 4.350 nan 0.000 0.288 171 T C -0.783 174.071 174.700 0.256 0.000 0.999 171 T CA -0.949 61.156 62.100 0.008 0.000 0.952 171 T CB 0.614 69.431 68.868 -0.084 0.000 0.938 171 T HN 0.229 8.478 8.240 0.016 0.000 0.444 172 Y N 3.512 123.983 120.300 0.285 0.000 2.307 172 Y HA 0.216 nan 4.550 nan 0.000 0.324 172 Y C -1.385 174.515 175.900 -0.000 0.000 1.238 172 Y CA -1.509 56.626 58.100 0.058 0.000 1.280 172 Y CB 0.691 39.109 38.460 -0.069 0.000 1.248 172 Y HN -0.183 8.158 8.280 -0.249 -0.211 0.508 173 D N 1.502 121.999 120.400 0.162 0.000 2.277 173 D HA 0.035 nan 4.640 nan 0.000 0.209 173 D C 0.445 176.828 176.300 0.139 0.000 0.970 173 D CA 1.833 55.892 54.000 0.099 0.000 0.874 173 D CB 1.641 42.478 40.800 0.062 0.000 0.982 173 D HN 0.718 9.021 8.370 0.102 0.128 0.504 174 K N -1.945 118.546 120.400 0.151 0.000 2.443 174 K HA 0.405 nan 4.320 nan 0.000 0.251 174 K C -2.148 174.392 176.600 -0.100 0.000 0.972 174 K CA -1.369 54.932 56.287 0.023 0.000 0.833 174 K CB 4.707 37.182 32.500 -0.042 0.000 1.317 174 K HN -0.418 7.914 8.250 0.137 0.000 0.441 175 I N 0.098 120.501 120.570 -0.279 0.000 2.619 175 I HA 0.610 nan 4.170 nan 0.000 0.292 175 I C -2.665 173.206 176.117 -0.410 0.000 1.100 175 I CA -1.197 59.887 61.300 -0.360 0.000 1.043 175 I CB 2.522 40.298 38.000 -0.373 0.000 1.239 175 I HN -0.018 8.006 8.210 -0.309 0.000 0.420 176 Y N 4.228 124.476 120.300 -0.088 0.000 2.536 176 Y HA 0.422 nan 4.550 nan 0.000 0.347 176 Y C -2.299 173.574 175.900 -0.046 0.000 1.000 176 Y CA -2.204 55.827 58.100 -0.115 0.000 1.051 176 Y CB 4.238 42.593 38.460 -0.176 0.000 1.259 176 Y HN 0.436 8.727 8.280 0.018 0.000 0.468 177 Y N 2.424 122.713 120.300 -0.018 0.000 2.345 177 Y HA 0.487 nan 4.550 nan 0.000 0.331 177 Y C -1.738 174.070 175.900 -0.152 0.000 0.959 177 Y CA -2.130 55.925 58.100 -0.075 0.000 1.204 177 Y CB 1.092 39.516 38.460 -0.060 0.000 1.135 177 Y HN 0.329 8.568 8.280 0.132 0.120 0.477 178 V N 10.156 129.726 119.914 -0.573 0.000 2.311 178 V HA 0.222 nan 4.120 nan 0.000 0.275 178 V C -1.361 174.155 176.094 -0.963 0.000 1.022 178 V CA -1.319 60.496 62.300 -0.807 0.000 0.830 178 V CB 0.486 31.818 31.823 -0.818 0.000 1.012 178 V HN 0.905 8.849 8.190 -0.236 0.105 0.452 179 G N 6.711 114.944 108.800 -0.946 0.000 2.320 179 G HA2 0.328 nan 3.960 nan 0.000 0.300 179 G HA3 0.328 nan 3.960 nan 0.000 0.300 179 G C -2.486 172.266 174.900 -0.248 0.000 1.126 179 G CA -1.252 43.508 45.100 -0.567 0.000 0.896 179 G HN 0.264 8.011 8.290 -0.905 0.000 0.436 180 E N 5.341 125.475 120.200 -0.110 0.000 2.175 180 E HA 0.312 nan 4.350 nan 0.000 0.278 180 E C -1.871 174.665 176.600 -0.107 0.000 0.969 180 E CA -1.357 55.076 56.400 0.055 0.000 0.796 180 E CB 2.145 32.020 29.700 0.292 0.000 1.104 180 E HN -0.053 8.245 8.360 -0.104 0.000 0.395 181 Q N 7.070 126.725 119.800 -0.241 0.000 2.330 181 Q HA 0.270 nan 4.340 nan 0.000 0.269 181 Q C -1.918 173.760 176.000 -0.537 0.000 1.022 181 Q CA -1.897 53.634 55.803 -0.453 0.000 0.796 181 Q CB 3.378 31.673 28.738 -0.740 0.000 1.271 181 Q HN 0.919 8.939 8.270 -0.230 0.112 0.450 182 D N 4.853 125.003 120.400 -0.417 0.000 2.274 182 D HA 0.353 nan 4.640 nan 0.000 0.239 182 D C -1.147 174.902 176.300 -0.419 0.000 1.104 182 D CA -1.086 52.698 54.000 -0.360 0.000 0.840 182 D CB 0.302 41.000 40.800 -0.171 0.000 1.100 182 D HN 0.093 8.271 8.370 -0.320 0.000 0.477 183 F N 1.816 121.564 119.950 -0.337 0.000 2.507 183 F HA 0.301 nan 4.527 nan 0.000 0.327 183 F C -1.349 174.141 175.800 -0.517 0.000 1.068 183 F CA -1.390 56.452 58.000 -0.263 0.000 0.965 183 F CB 4.164 43.040 39.000 -0.207 0.000 1.192 183 F HN 0.506 8.662 8.300 -0.240 0.000 0.476 184 Y N 0.096 120.560 120.300 0.273 0.000 2.662 184 Y HA 0.177 nan 4.550 nan 0.000 0.358 184 Y C -1.706 174.286 175.900 0.155 0.000 1.041 184 Y CA -1.229 56.982 58.100 0.185 0.000 1.184 184 Y CB -0.688 37.853 38.460 0.135 0.000 1.114 184 Y HN 0.463 9.025 8.280 0.469 0.000 0.650 185 V N 3.219 123.265 119.914 0.221 0.000 2.432 185 V HA 0.152 nan 4.120 nan 0.000 0.275 185 V C -1.182 175.118 176.094 0.343 0.000 1.043 185 V CA -3.054 59.361 62.300 0.192 0.000 0.925 185 V CB -0.328 31.460 31.823 -0.059 0.000 0.985 185 V HN -0.091 8.222 8.190 0.206 0.000 0.466 186 P HA 0.109 nan 4.420 nan 0.000 0.269 186 P C -1.917 175.562 177.300 0.298 0.000 1.215 186 P CA -0.101 63.176 63.100 0.294 0.000 0.780 186 P CB 0.681 32.575 31.700 0.324 0.000 0.898 187 R N -0.672 119.928 120.500 0.167 0.000 2.807 187 R HA 0.719 nan 4.340 nan 0.000 0.276 187 R C -0.857 175.458 176.300 0.025 0.000 0.979 187 R CA -1.388 54.740 56.100 0.047 0.000 0.928 187 R CB 3.949 34.194 30.300 -0.092 0.000 1.191 187 R HN 0.037 8.393 8.270 0.143 0.000 0.471 188 D N 2.290 122.683 120.400 -0.011 0.000 2.447 188 D HA 0.060 nan 4.640 nan 0.000 0.265 188 D C 1.441 177.728 176.300 -0.022 0.000 1.250 188 D CA -1.155 52.839 54.000 -0.011 0.000 1.046 188 D CB 0.533 41.319 40.800 -0.024 0.000 1.095 188 D HN 0.417 8.768 8.370 -0.032 0.000 0.555 189 E N -3.013 117.177 120.200 -0.016 0.000 2.265 189 E HA -0.331 nan 4.350 nan 0.000 0.196 189 E C 0.524 177.107 176.600 -0.030 0.000 0.996 189 E CA 2.672 59.062 56.400 -0.018 0.000 0.832 189 E CB -0.471 29.222 29.700 -0.011 0.000 0.756 189 E HN 0.418 8.772 8.360 -0.011 0.000 0.491 190 N N -2.267 116.411 118.700 -0.037 0.000 2.446 190 N HA -0.015 nan 4.740 nan 0.000 0.179 190 N C 0.141 175.611 175.510 -0.067 0.000 1.054 190 N CA 0.607 53.630 53.050 -0.045 0.000 0.905 190 N CB 0.743 39.205 38.487 -0.040 0.000 0.973 190 N HN -0.476 8.005 8.380 -0.035 -0.121 0.448 191 G N -1.406 107.342 108.800 -0.088 0.000 2.176 191 G HA2 -0.400 nan 3.960 nan 0.000 0.232 191 G HA3 -0.400 nan 3.960 nan 0.000 0.232 191 G C -0.830 173.934 174.900 -0.225 0.000 0.986 191 G CA 0.044 45.057 45.100 -0.145 0.000 0.643 191 G HN -0.102 8.067 8.290 -0.073 0.077 0.522 192 K N 1.047 121.353 120.400 -0.157 0.000 2.205 192 K HA 0.227 nan 4.320 nan 0.000 0.279 192 K C -0.123 176.403 176.600 -0.123 0.000 1.027 192 K CA -1.306 54.891 56.287 -0.150 0.000 0.932 192 K CB 0.820 33.283 32.500 -0.061 0.000 1.032 192 K HN -0.506 7.896 8.250 -0.106 -0.215 0.466 193 Y N 1.707 122.014 120.300 0.012 0.000 2.578 193 Y HA -0.172 nan 4.550 nan 0.000 0.339 193 Y C 0.424 176.312 175.900 -0.020 0.000 1.231 193 Y CA 1.542 59.656 58.100 0.024 0.000 1.461 193 Y CB 0.486 38.975 38.460 0.048 0.000 1.323 193 Y HN 0.191 8.412 8.280 -0.099 0.000 0.590 194 K N 3.528 124.016 120.400 0.147 0.000 2.098 194 K HA 0.139 nan 4.320 nan 0.000 0.258 194 K C -0.981 175.516 176.600 -0.171 0.000 0.973 194 K CA -0.872 55.362 56.287 -0.088 0.000 0.898 194 K CB 1.258 33.639 32.500 -0.198 0.000 1.057 194 K HN 0.139 8.542 8.250 0.255 0.000 0.447 195 K N 0.888 121.094 120.400 -0.324 0.000 2.259 195 K HA 0.289 nan 4.320 nan 0.000 0.252 195 K C -0.659 175.713 176.600 -0.381 0.000 0.936 195 K CA -0.665 55.506 56.287 -0.193 0.000 0.810 195 K CB 2.088 34.544 32.500 -0.073 0.000 1.143 195 K HN 0.093 8.142 8.250 -0.335 0.000 0.427 196 Y N 0.973 121.372 120.300 0.164 0.000 2.570 196 Y HA 0.212 nan 4.550 nan 0.000 0.345 196 Y C 0.834 176.865 175.900 0.217 0.000 1.014 196 Y CA -1.006 57.185 58.100 0.153 0.000 1.063 196 Y CB 2.302 40.825 38.460 0.105 0.000 1.272 196 Y HN 0.464 8.990 8.280 0.410 0.000 0.477 197 E N 2.907 123.263 120.200 0.261 0.000 2.028 197 E HA -0.195 nan 4.350 nan 0.000 0.190 197 E C -0.465 176.237 176.600 0.172 0.000 0.984 197 E CA 1.483 57.995 56.400 0.186 0.000 0.800 197 E CB 0.532 30.299 29.700 0.112 0.000 0.758 197 E HN 0.587 9.090 8.360 0.238 0.000 0.448 198 A N -3.309 119.523 122.820 0.020 0.000 2.384 198 A HA 0.554 nan 4.320 nan 0.000 0.312 198 A C -1.710 175.581 177.584 -0.489 0.000 1.113 198 A CA -2.430 49.521 52.037 -0.144 0.000 0.779 198 A CB 0.615 19.600 19.000 -0.025 0.000 1.307 198 A HN -0.763 7.634 8.150 0.056 -0.213 0.436 199 P HA -0.208 nan 4.420 nan 0.000 0.214 199 P C 1.352 178.714 177.300 0.103 0.000 1.163 199 P CA 2.540 65.454 63.100 -0.310 0.000 0.883 199 P CB 0.409 32.071 31.700 -0.064 0.000 0.788 200 G N -4.772 104.124 108.800 0.161 0.000 2.479 200 G HA2 -0.319 nan 3.960 nan 0.000 0.220 200 G HA3 -0.319 nan 3.960 nan 0.000 0.220 200 G C 1.424 176.301 174.900 -0.039 0.000 1.115 200 G CA 1.540 46.711 45.100 0.119 0.000 0.757 200 G HN 0.612 8.962 8.290 0.100 0.000 0.560 201 D N 2.247 122.606 120.400 -0.068 0.000 2.178 201 D HA -0.179 nan 4.640 nan 0.000 0.201 201 D C 0.713 176.853 176.300 -0.266 0.000 0.980 201 D CA 2.467 56.431 54.000 -0.059 0.000 0.842 201 D CB -0.472 40.381 40.800 0.089 0.000 0.948 201 D HN -0.550 7.623 8.370 -0.074 0.153 0.472 202 A N -2.759 119.716 122.820 -0.575 0.000 2.132 202 A HA 0.017 nan 4.320 nan 0.000 0.213 202 A C 0.820 178.123 177.584 -0.467 0.000 1.154 202 A CA 1.083 52.508 52.037 -1.020 0.000 0.753 202 A CB -0.040 18.315 19.000 -1.075 0.000 0.826 202 A HN -0.357 7.436 8.150 -0.372 0.133 0.469 203 Y N 0.213 120.218 120.300 -0.491 0.000 1.997 203 Y HA -0.635 nan 4.550 nan 0.000 0.265 203 Y C 0.993 176.603 175.900 -0.483 0.000 1.193 203 Y CA 4.670 62.318 58.100 -0.754 0.000 1.106 203 Y CB -0.175 37.734 38.460 -0.917 0.000 0.940 203 Y HN -0.554 7.427 8.280 -0.218 0.168 0.494 204 E N -2.634 117.501 120.200 -0.107 0.000 2.031 204 E HA -0.455 nan 4.350 nan 0.000 0.193 204 E C 2.259 178.790 176.600 -0.116 0.000 0.994 204 E CA 3.568 59.929 56.400 -0.064 0.000 0.800 204 E CB -0.690 29.012 29.700 0.004 0.000 0.752 204 E HN 0.345 8.686 8.360 -0.032 0.000 0.447 205 D N -1.658 118.692 120.400 -0.083 0.000 2.144 205 D HA -0.220 nan 4.640 nan 0.000 0.199 205 D C 2.531 178.812 176.300 -0.032 0.000 0.984 205 D CA 2.840 56.836 54.000 -0.006 0.000 0.834 205 D CB -0.466 40.401 40.800 0.113 0.000 0.955 205 D HN -0.369 7.942 8.370 -0.098 0.000 0.465 206 T N 3.350 117.828 114.554 -0.125 0.000 2.708 206 T HA -0.218 nan 4.350 nan 0.000 0.266 206 T C 2.108 176.725 174.700 -0.138 0.000 1.037 206 T CA 4.595 66.646 62.100 -0.081 0.000 1.146 206 T CB -0.183 68.638 68.868 -0.078 0.000 0.865 206 T HN 0.047 8.148 8.240 -0.217 0.008 0.435 207 V N 2.082 121.812 119.914 -0.306 0.000 2.392 207 V HA -0.507 nan 4.120 nan 0.000 0.249 207 V C 1.547 177.559 176.094 -0.137 0.000 1.059 207 V CA 4.740 66.876 62.300 -0.274 0.000 1.051 207 V CB -1.092 30.531 31.823 -0.333 0.000 0.658 207 V HN -0.069 7.853 8.190 -0.446 0.000 0.455 208 K N -1.855 118.495 120.400 -0.083 0.000 2.097 208 K HA -0.332 nan 4.320 nan 0.000 0.206 208 K C 1.715 178.317 176.600 0.002 0.000 1.049 208 K CA 3.269 59.539 56.287 -0.028 0.000 0.933 208 K CB -0.458 32.040 32.500 -0.003 0.000 0.717 208 K HN -0.505 7.676 8.250 -0.097 0.010 0.442 209 V N -1.237 118.697 119.914 0.033 0.000 2.379 209 V HA -0.256 nan 4.120 nan 0.000 0.245 209 V C 2.420 178.567 176.094 0.089 0.000 1.044 209 V CA 3.080 65.451 62.300 0.119 0.000 1.036 209 V CB -0.312 31.642 31.823 0.219 0.000 0.664 209 V HN -0.695 7.398 8.190 0.019 0.108 0.453 210 M N -0.308 119.223 119.600 -0.115 0.000 2.108 210 M HA -0.471 nan 4.480 nan 0.000 0.261 210 M C 2.472 178.629 176.300 -0.239 0.000 1.066 210 M CA 4.381 59.396 55.300 -0.475 0.000 1.107 210 M CB -0.329 31.984 32.600 -0.478 0.000 1.356 210 M HN 0.173 8.335 8.290 -0.095 0.071 0.406 211 R N -2.896 117.535 120.500 -0.115 0.000 2.293 211 R HA -0.221 nan 4.340 nan 0.000 0.219 211 R C 1.446 177.741 176.300 -0.008 0.000 1.091 211 R CA 2.434 58.501 56.100 -0.056 0.000 1.004 211 R CB -0.484 29.794 30.300 -0.037 0.000 0.865 211 R HN -0.014 8.192 8.270 -0.107 0.000 0.469 212 T N -5.180 109.390 114.554 0.026 0.000 3.055 212 T HA -0.082 nan 4.350 nan 0.000 0.265 212 T C 0.878 175.626 174.700 0.081 0.000 1.111 212 T CA 0.313 62.449 62.100 0.060 0.000 1.118 212 T CB 0.149 69.071 68.868 0.090 0.000 0.909 212 T HN -0.443 7.642 8.240 0.028 0.171 0.501 213 L N -2.990 118.288 121.223 0.091 0.000 4.232 213 L HA -0.423 nan 4.340 nan 0.000 0.415 213 L C -1.405 175.586 176.870 0.202 0.000 1.168 213 L CA 0.481 55.398 54.840 0.128 0.000 0.966 213 L CB -2.098 40.004 42.059 0.071 0.000 2.052 213 L HN -0.219 7.863 8.230 0.048 0.177 0.887 214 T N 0.948 115.651 114.554 0.249 0.000 2.977 214 T HA 0.417 nan 4.350 nan 0.000 0.346 214 T C -2.177 172.612 174.700 0.149 0.000 1.140 214 T CA -2.001 60.199 62.100 0.167 0.000 1.040 214 T CB 0.797 69.724 68.868 0.100 0.000 1.046 214 T HN -0.576 7.773 8.240 0.264 0.049 0.494 215 P HA 0.112 nan 4.420 nan 0.000 0.271 215 P C -0.195 176.998 177.300 -0.179 0.000 1.218 215 P CA -0.362 62.459 63.100 -0.465 0.000 0.780 215 P CB 0.819 32.187 31.700 -0.552 0.000 0.901 216 T N -3.648 110.845 114.554 -0.102 0.000 3.014 216 T HA -0.043 nan 4.350 nan 0.000 0.263 216 T C 0.421 175.031 174.700 -0.150 0.000 1.078 216 T CA 0.824 62.938 62.100 0.024 0.000 1.135 216 T CB 0.686 69.717 68.868 0.273 0.000 0.895 216 T HN 0.377 8.507 8.240 -0.184 0.000 0.480 217 H N -1.318 117.688 119.070 -0.107 0.000 2.930 217 H HA 0.366 nan 4.556 nan 0.000 0.371 217 H C -2.179 173.052 175.328 -0.162 0.000 1.169 217 H CA -0.598 55.397 56.048 -0.088 0.000 1.157 217 H CB 3.844 33.606 29.762 0.001 0.000 1.789 217 H HN -0.672 7.606 8.280 0.048 0.031 0.547 218 V N 3.047 122.905 119.914 -0.094 0.000 2.462 218 V HA 0.521 nan 4.120 nan 0.000 0.288 218 V C -1.462 174.447 176.094 -0.309 0.000 1.020 218 V CA -0.550 61.612 62.300 -0.230 0.000 0.857 218 V CB 0.623 32.298 31.823 -0.247 0.000 1.013 218 V HN -0.146 7.987 8.190 -0.096 0.000 0.431 219 V N 1.228 120.954 119.914 -0.312 0.000 3.113 219 V HA 0.765 nan 4.120 nan 0.000 0.316 219 V C -1.740 174.180 176.094 -0.289 0.000 1.125 219 V CA -3.399 58.708 62.300 -0.321 0.000 1.026 219 V CB 3.693 35.452 31.823 -0.107 0.000 1.080 219 V HN 0.800 8.691 8.190 -0.328 0.103 0.444 220 F N 0.424 120.287 119.950 -0.146 0.000 2.458 220 F HA 0.523 nan 4.527 nan 0.000 0.336 220 F C 0.385 176.081 175.800 -0.175 0.000 1.114 220 F CA -3.362 54.526 58.000 -0.186 0.000 0.987 220 F CB 1.750 40.654 39.000 -0.161 0.000 1.130 220 F HN -0.099 8.115 8.300 -0.142 0.000 0.458 221 N N 4.460 123.155 118.700 -0.009 0.000 2.735 221 N HA -0.432 nan 4.740 nan 0.000 0.248 221 N C 0.165 175.666 175.510 -0.014 0.000 1.083 221 N CA 1.024 54.037 53.050 -0.061 0.000 0.703 221 N CB -0.420 38.022 38.487 -0.074 0.000 1.005 221 N HN 0.476 8.822 8.380 -0.056 0.000 0.550 222 G N -6.259 102.539 108.800 -0.004 0.000 2.184 222 G HA2 -0.376 nan 3.960 nan 0.000 0.264 222 G HA3 -0.376 nan 3.960 nan 0.000 0.264 222 G C -1.277 173.687 174.900 0.107 0.000 0.975 222 G CA 0.586 45.731 45.100 0.075 0.000 0.642 222 G HN 0.354 8.604 8.290 -0.043 0.014 0.536 223 A N -2.192 120.654 122.820 0.045 0.000 2.612 223 A HA 0.297 nan 4.320 nan 0.000 0.293 223 A C -1.689 175.893 177.584 -0.004 0.000 1.075 223 A CA -0.821 51.230 52.037 0.023 0.000 0.680 223 A CB 2.361 21.359 19.000 -0.003 0.000 1.279 223 A HN -0.734 7.371 8.150 0.020 0.056 0.411 224 V N 0.148 120.062 119.914 -0.001 0.000 2.529 224 V HA -0.249 nan 4.120 nan 0.000 0.292 224 V C 1.031 177.107 176.094 -0.029 0.000 1.028 224 V CA 1.934 64.221 62.300 -0.022 0.000 1.074 224 V CB -1.204 30.625 31.823 0.010 0.000 0.958 224 V HN 0.480 8.571 8.190 0.012 0.107 0.481 225 G N 6.587 115.357 108.800 -0.050 0.000 2.162 225 G HA2 -0.410 nan 3.960 nan 0.000 0.260 225 G HA3 -0.410 nan 3.960 nan 0.000 0.260 225 G C 0.388 175.257 174.900 -0.051 0.000 0.976 225 G CA 0.279 45.344 45.100 -0.058 0.000 0.655 225 G HN 0.749 8.997 8.290 -0.071 0.000 0.533 226 A N 0.780 123.581 122.820 -0.032 0.000 2.024 226 A HA -0.185 nan 4.320 nan 0.000 0.220 226 A C 0.035 177.588 177.584 -0.053 0.000 1.164 226 A CA 2.752 54.773 52.037 -0.027 0.000 0.643 226 A CB -0.219 18.773 19.000 -0.013 0.000 0.806 226 A HN -0.255 7.832 8.150 -0.024 0.048 0.451 227 L N -5.361 115.819 121.223 -0.072 0.000 3.066 227 L HA 0.322 nan 4.340 nan 0.000 0.265 227 L C -0.743 176.021 176.870 -0.177 0.000 1.232 227 L CA -1.538 53.218 54.840 -0.140 0.000 1.031 227 L CB -0.344 41.607 42.059 -0.181 0.000 1.379 227 L HN -0.064 8.108 8.230 -0.045 0.030 0.563 228 T N -5.553 108.894 114.554 -0.178 0.000 2.870 228 T HA 0.555 nan 4.350 nan 0.000 0.277 228 T C 0.991 175.654 174.700 -0.062 0.000 1.000 228 T CA -2.358 59.574 62.100 -0.280 0.000 0.982 228 T CB 3.009 71.583 68.868 -0.490 0.000 1.249 228 T HN -0.208 7.798 8.240 -0.126 0.159 0.589 229 G N 1.019 109.859 108.800 0.068 0.000 2.611 229 G HA2 -0.488 nan 3.960 nan 0.000 0.301 229 G HA3 -0.488 nan 3.960 nan 0.000 0.301 229 G C 0.352 175.295 174.900 0.071 0.000 1.233 229 G CA 1.670 46.825 45.100 0.092 0.000 0.993 229 G HN -0.256 8.141 8.290 0.179 0.000 0.553 230 D N 4.835 125.262 120.400 0.046 0.000 2.348 230 D HA -0.029 nan 4.640 nan 0.000 0.216 230 D C 0.925 177.246 176.300 0.035 0.000 0.970 230 D CA 1.646 55.671 54.000 0.042 0.000 0.889 230 D CB -0.462 40.360 40.800 0.037 0.000 0.912 230 D HN 0.410 8.803 8.370 0.038 0.000 0.524 231 K N -1.619 118.789 120.400 0.014 0.000 2.493 231 K HA 0.110 nan 4.320 nan 0.000 0.207 231 K C -0.683 175.875 176.600 -0.070 0.000 1.033 231 K CA -1.060 55.226 56.287 -0.002 0.000 1.161 231 K CB 0.169 32.665 32.500 -0.006 0.000 0.873 231 K HN -0.520 7.681 8.250 0.009 0.055 0.491 232 A N -0.541 122.246 122.820 -0.055 0.000 2.407 232 A HA 0.116 nan 4.320 nan 0.000 0.248 232 A C 0.048 177.486 177.584 -0.243 0.000 1.082 232 A CA 0.022 51.982 52.037 -0.128 0.000 0.785 232 A CB 0.918 19.929 19.000 0.020 0.000 1.020 232 A HN -0.628 7.430 8.150 -0.001 0.091 0.489 233 M N 1.073 120.329 119.600 -0.573 0.000 2.241 233 M HA 0.151 nan 4.480 nan 0.000 0.335 233 M C 0.090 176.155 176.300 -0.392 0.000 1.122 233 M CA 0.341 55.154 55.300 -0.812 0.000 1.164 233 M CB 1.322 32.775 32.600 -1.911 0.000 1.459 233 M HN -0.090 7.775 8.290 -0.709 0.000 0.461 234 T N -3.830 110.697 114.554 -0.045 0.000 2.942 234 T HA 0.955 nan 4.350 nan 0.000 0.289 234 T C -1.378 173.419 174.700 0.162 0.000 1.044 234 T CA -2.821 59.330 62.100 0.086 0.000 1.023 234 T CB 2.684 71.620 68.868 0.112 0.000 1.123 234 T HN 0.176 8.501 8.240 0.141 0.000 0.512 235 A N 0.605 123.422 122.820 -0.004 0.000 2.566 235 A HA 0.663 nan 4.320 nan 0.000 0.290 235 A C -3.052 174.457 177.584 -0.124 0.000 1.071 235 A CA 0.062 52.047 52.037 -0.087 0.000 0.658 235 A CB 2.996 21.772 19.000 -0.373 0.000 1.285 235 A HN 0.262 8.388 8.150 -0.040 0.000 0.427 236 A N -2.344 120.441 122.820 -0.058 0.000 2.469 236 A HA 0.837 nan 4.320 nan 0.000 0.299 236 A C -1.042 176.563 177.584 0.036 0.000 1.098 236 A CA -2.273 49.760 52.037 -0.006 0.000 0.737 236 A CB 2.553 21.571 19.000 0.030 0.000 1.312 236 A HN -0.146 8.134 8.150 -0.010 -0.136 0.414 237 V N -0.197 119.755 119.914 0.063 0.000 2.788 237 V HA -0.346 nan 4.120 nan 0.000 0.307 237 V C 1.075 177.207 176.094 0.063 0.000 1.069 237 V CA 2.663 65.016 62.300 0.088 0.000 1.173 237 V CB -1.179 30.688 31.823 0.074 0.000 0.925 237 V HN 0.332 8.558 8.190 0.059 0.000 0.492 238 G N 6.629 115.458 108.800 0.048 0.000 2.268 238 G HA2 -0.442 nan 3.960 nan 0.000 0.240 238 G HA3 -0.442 nan 3.960 nan 0.000 0.240 238 G C -0.774 174.145 174.900 0.033 0.000 1.010 238 G CA -0.216 44.899 45.100 0.025 0.000 0.618 238 G HN 0.855 9.058 8.290 0.045 0.115 0.516 239 E N 2.210 122.449 120.200 0.065 0.000 2.373 239 E HA -0.050 nan 4.350 nan 0.000 0.267 239 E C -1.027 175.598 176.600 0.041 0.000 1.032 239 E CA 0.299 56.744 56.400 0.075 0.000 0.889 239 E CB 1.109 30.875 29.700 0.109 0.000 0.984 239 E HN -0.435 7.878 8.360 0.087 0.099 0.425 240 K N 4.000 124.396 120.400 -0.006 0.000 2.240 240 K HA 0.520 nan 4.320 nan 0.000 0.271 240 K C -1.414 175.037 176.600 -0.249 0.000 1.018 240 K CA -0.500 55.680 56.287 -0.179 0.000 0.874 240 K CB 1.298 33.772 32.500 -0.044 0.000 1.098 240 K HN 0.148 8.759 8.250 0.028 -0.344 0.458 241 V N 5.013 124.697 119.914 -0.384 0.000 2.604 241 V HA 0.687 nan 4.120 nan 0.000 0.305 241 V C -1.903 173.968 176.094 -0.373 0.000 1.043 241 V CA -1.349 60.824 62.300 -0.211 0.000 0.888 241 V CB 3.192 35.093 31.823 0.128 0.000 0.995 241 V HN 0.843 8.741 8.190 -0.486 0.000 0.429 242 L N 6.415 127.447 121.223 -0.318 0.000 2.287 242 L HA 0.773 nan 4.340 nan 0.000 0.287 242 L C -1.999 174.813 176.870 -0.096 0.000 1.022 242 L CA -1.124 53.561 54.840 -0.258 0.000 0.814 242 L CB 3.256 44.969 42.059 -0.577 0.000 1.217 242 L HN 0.557 8.602 8.230 -0.309 0.000 0.420 243 I N 7.575 128.166 120.570 0.035 0.000 2.371 243 I HA 0.304 nan 4.170 nan 0.000 0.282 243 I C -1.115 175.102 176.117 0.167 0.000 1.031 243 I CA -1.121 60.237 61.300 0.098 0.000 1.180 243 I CB 0.406 38.435 38.000 0.049 0.000 1.336 243 I HN 0.585 8.831 8.210 0.060 0.000 0.467 244 V N 8.215 128.223 119.914 0.157 0.000 2.530 244 V HA 0.304 nan 4.120 nan 0.000 0.282 244 V C -1.793 174.494 176.094 0.321 0.000 1.048 244 V CA -0.302 62.135 62.300 0.227 0.000 0.997 244 V CB 0.125 32.048 31.823 0.165 0.000 0.987 244 V HN 0.974 9.235 8.190 0.119 0.000 0.477 245 H N 8.445 127.663 119.070 0.247 0.000 2.768 245 H HA 0.810 nan 4.556 nan 0.000 0.371 245 H C -2.157 173.290 175.328 0.198 0.000 1.151 245 H CA -1.738 54.434 56.048 0.206 0.000 1.165 245 H CB 3.693 33.611 29.762 0.260 0.000 1.722 245 H HN 0.930 9.438 8.280 0.380 0.000 0.543 246 S N 2.383 118.270 115.700 0.312 0.000 2.588 246 S HA 0.657 nan 4.470 nan 0.000 0.275 246 S C -2.085 172.629 174.600 0.190 0.000 1.130 246 S CA -0.876 57.477 58.200 0.255 0.000 0.855 246 S CB 3.451 66.784 63.200 0.221 0.000 1.116 246 S HN 0.460 8.767 8.310 -0.006 0.000 0.472 247 Q N 1.202 121.066 119.800 0.106 0.000 2.567 247 Q HA 0.273 nan 4.340 nan 0.000 0.233 247 Q C -0.987 175.012 176.000 -0.003 0.000 0.833 247 Q CA -0.292 55.536 55.803 0.042 0.000 0.844 247 Q CB 2.891 31.654 28.738 0.042 0.000 1.423 247 Q HN -0.051 8.273 8.270 0.089 0.000 0.442 248 A N 7.695 130.486 122.820 -0.048 0.000 2.119 248 A HA -0.127 nan 4.320 nan 0.000 0.217 248 A C 0.599 178.107 177.584 -0.125 0.000 1.153 248 A CA 2.331 54.303 52.037 -0.109 0.000 0.692 248 A CB 0.157 19.052 19.000 -0.175 0.000 0.799 248 A HN 0.709 8.826 8.150 -0.056 0.000 0.458 249 N N -4.930 113.731 118.700 -0.067 0.000 2.166 249 N HA 0.061 nan 4.740 nan 0.000 0.222 249 N C -1.284 174.231 175.510 0.009 0.000 1.282 249 N CA 0.459 53.487 53.050 -0.036 0.000 0.890 249 N CB 3.187 41.662 38.487 -0.021 0.000 1.114 249 N HN -0.276 8.339 8.380 -0.051 -0.265 0.494 250 R N -0.514 119.989 120.500 0.005 0.000 2.698 250 R HA 0.172 nan 4.340 nan 0.000 0.275 250 R C -1.603 174.684 176.300 -0.022 0.000 1.001 250 R CA -0.999 55.111 56.100 0.018 0.000 0.896 250 R CB 2.496 32.822 30.300 0.042 0.000 1.218 250 R HN -0.476 8.099 8.270 -0.012 -0.311 0.462 251 D N 1.516 121.908 120.400 -0.015 0.000 2.419 251 D HA 0.028 nan 4.640 nan 0.000 0.236 251 D C -0.821 175.392 176.300 -0.145 0.000 1.165 251 D CA 0.930 54.857 54.000 -0.122 0.000 0.882 251 D CB 0.530 41.381 40.800 0.085 0.000 1.201 251 D HN 0.090 8.483 8.370 0.038 0.000 0.443 252 T N 0.521 114.873 114.554 -0.336 0.000 2.883 252 T HA 0.415 nan 4.350 nan 0.000 0.301 252 T C -2.619 171.899 174.700 -0.303 0.000 1.158 252 T CA -1.662 60.301 62.100 -0.228 0.000 1.007 252 T CB 2.020 70.793 68.868 -0.157 0.000 1.186 252 T HN 0.613 8.469 8.240 -0.641 0.000 0.499 253 R N 1.236 121.633 120.500 -0.172 0.000 2.513 253 R HA 0.645 nan 4.340 nan 0.000 0.283 253 R C -2.880 173.205 176.300 -0.358 0.000 1.535 253 R CA -3.237 52.784 56.100 -0.132 0.000 1.315 253 R CB 0.150 30.508 30.300 0.096 0.000 1.163 253 R HN 0.316 8.497 8.270 -0.148 0.000 0.573 254 P HA 0.166 nan 4.420 nan 0.000 0.269 254 P C -2.154 174.387 177.300 -1.264 0.000 1.209 254 P CA 0.430 62.923 63.100 -1.012 0.000 0.776 254 P CB 0.426 31.467 31.700 -1.098 0.000 0.876 255 H N 2.587 121.028 119.070 -1.048 0.000 3.042 255 H HA 0.315 nan 4.556 nan 0.000 0.345 255 H C -2.427 172.692 175.328 -0.348 0.000 1.052 255 H CA -0.356 55.275 56.048 -0.694 0.000 1.311 255 H CB 3.701 33.338 29.762 -0.208 0.000 1.810 255 H HN 0.300 8.051 8.280 -0.881 0.000 0.505 256 L N 7.378 128.293 121.223 -0.513 0.000 2.288 256 L HA 0.390 nan 4.340 nan 0.000 0.283 256 L C -1.138 175.597 176.870 -0.225 0.000 1.072 256 L CA -1.274 53.505 54.840 -0.102 0.000 0.862 256 L CB 1.021 43.033 42.059 -0.078 0.000 1.245 256 L HN 0.583 8.412 8.230 -0.670 0.000 0.432 257 I N 8.082 128.757 120.570 0.174 0.000 2.581 257 I HA -0.227 nan 4.170 nan 0.000 0.285 257 I C 0.266 176.515 176.117 0.221 0.000 1.129 257 I CA 1.910 63.385 61.300 0.292 0.000 1.397 257 I CB -0.826 37.393 38.000 0.366 0.000 1.399 257 I HN 0.992 9.295 8.210 0.305 0.090 0.537 258 G N 6.523 115.382 108.800 0.099 0.000 2.238 258 G HA2 -0.313 nan 3.960 nan 0.000 0.217 258 G HA3 -0.313 nan 3.960 nan 0.000 0.217 258 G C -0.771 174.239 174.900 0.184 0.000 0.996 258 G CA -0.320 44.814 45.100 0.056 0.000 0.632 258 G HN 0.380 8.705 8.290 0.059 0.000 0.503 259 G N -0.441 108.355 108.800 -0.006 0.000 3.262 259 G HA2 0.483 nan 3.960 nan 0.000 0.229 259 G HA3 0.483 nan 3.960 nan 0.000 0.229 259 G C -2.875 171.456 174.900 -0.949 0.000 1.280 259 G CA -1.045 43.831 45.100 -0.373 0.000 0.951 259 G HN -0.367 7.689 8.290 -0.065 0.194 0.589 260 H N -3.296 115.243 119.070 -0.884 0.000 2.933 260 H HA 0.245 nan 4.556 nan 0.000 0.310 260 H C -1.088 173.935 175.328 -0.508 0.000 1.351 260 H CA -0.720 55.073 56.048 -0.424 0.000 1.137 260 H CB 3.467 33.129 29.762 -0.168 0.000 1.853 260 H HN -0.125 6.931 8.280 -2.039 0.000 0.539 261 G N -0.841 107.887 108.800 -0.120 0.000 2.716 261 G HA2 0.188 nan 3.960 nan 0.000 0.333 261 G HA3 0.188 nan 3.960 nan 0.000 0.333 261 G C -0.718 174.020 174.900 -0.270 0.000 1.168 261 G CA -0.578 44.246 45.100 -0.460 0.000 1.064 261 G HN 0.389 8.618 8.290 0.080 0.109 0.479 262 D N 7.255 127.597 120.400 -0.096 0.000 2.123 262 D HA -0.262 nan 4.640 nan 0.000 0.196 262 D C 0.252 176.119 176.300 -0.722 0.000 0.992 262 D CA 3.550 57.369 54.000 -0.302 0.000 0.833 262 D CB 0.609 41.322 40.800 -0.145 0.000 0.954 262 D HN -0.158 8.271 8.370 0.097 0.000 0.455 263 Y N -4.552 115.622 120.300 -0.211 0.000 2.386 263 Y HA 0.214 nan 4.550 nan 0.000 0.334 263 Y C -2.149 173.425 175.900 -0.544 0.000 1.002 263 Y CA -0.877 56.945 58.100 -0.463 0.000 1.068 263 Y CB 3.388 41.472 38.460 -0.628 0.000 1.203 263 Y HN -0.570 7.676 8.280 -0.046 0.007 0.443 264 V N 2.138 121.758 119.914 -0.491 0.000 2.482 264 V HA 0.551 nan 4.120 nan 0.000 0.295 264 V C -1.145 174.783 176.094 -0.277 0.000 1.026 264 V CA -0.759 61.288 62.300 -0.422 0.000 0.856 264 V CB 2.217 33.675 31.823 -0.609 0.000 1.001 264 V HN 0.912 8.823 8.190 -0.465 0.000 0.424 265 W N 6.977 128.281 121.300 0.006 0.000 1.864 265 W HA 0.283 nan 4.660 nan 0.000 0.425 265 W C 0.166 176.692 176.519 0.012 0.000 0.791 265 W CA -0.974 56.405 57.345 0.056 0.000 1.650 265 W CB -1.317 28.238 29.460 0.159 0.000 1.791 265 W HN 1.054 9.527 8.180 0.488 0.000 0.266 266 A N 4.328 127.240 122.820 0.153 0.000 1.940 266 A HA -0.339 nan 4.320 nan 0.000 0.219 266 A C 0.591 178.263 177.584 0.146 0.000 1.176 266 A CA 3.274 55.410 52.037 0.164 0.000 0.631 266 A CB -0.433 18.672 19.000 0.175 0.000 0.814 266 A HN -0.240 7.918 8.150 0.078 0.039 0.446 267 T N -7.434 107.192 114.554 0.119 0.000 3.067 267 T HA -0.015 nan 4.350 nan 0.000 0.261 267 T C 1.501 176.185 174.700 -0.027 0.000 1.110 267 T CA -0.100 62.036 62.100 0.059 0.000 1.113 267 T CB -0.164 68.737 68.868 0.054 0.000 0.917 267 T HN -0.078 8.228 8.240 0.138 0.016 0.499 268 G N 0.572 109.368 108.800 -0.006 0.000 2.176 268 G HA2 -0.400 nan 3.960 nan 0.000 0.253 268 G HA3 -0.400 nan 3.960 nan 0.000 0.253 268 G C -0.970 173.625 174.900 -0.508 0.000 0.979 268 G CA 0.493 45.475 45.100 -0.196 0.000 0.641 268 G HN -0.596 7.585 8.290 0.120 0.181 0.530 269 K N 1.490 121.712 120.400 -0.297 0.000 2.234 269 K HA 0.322 nan 4.320 nan 0.000 0.277 269 K C 0.434 176.968 176.600 -0.111 0.000 1.038 269 K CA -2.583 53.500 56.287 -0.339 0.000 0.888 269 K CB -0.449 31.962 32.500 -0.149 0.000 1.091 269 K HN -0.689 7.424 8.250 -0.102 0.076 0.467 270 F N 4.314 124.198 119.950 -0.110 0.000 2.365 270 F HA -0.342 nan 4.527 nan 0.000 0.300 270 F C 1.185 177.040 175.800 0.092 0.000 1.090 270 F CA 2.450 60.371 58.000 -0.133 0.000 1.408 270 F CB 0.034 38.874 39.000 -0.267 0.000 1.060 270 F HN -0.039 7.873 8.300 -0.646 0.000 0.534 271 N N -2.550 116.286 118.700 0.227 0.000 2.467 271 N HA -0.025 nan 4.740 nan 0.000 0.184 271 N C -0.108 175.510 175.510 0.180 0.000 1.106 271 N CA 0.811 53.972 53.050 0.186 0.000 0.892 271 N CB 0.420 38.985 38.487 0.129 0.000 0.969 271 N HN -0.072 8.367 8.380 0.143 0.026 0.454 272 T N 3.667 118.349 114.554 0.214 0.000 2.743 272 T HA 0.387 nan 4.350 nan 0.000 0.292 272 T C -2.447 172.407 174.700 0.258 0.000 0.972 272 T CA -1.660 60.553 62.100 0.187 0.000 0.967 272 T CB 0.401 69.358 68.868 0.147 0.000 0.926 272 T HN -0.562 7.639 8.240 0.242 0.185 0.459 273 P HA -0.022 nan 4.420 nan 0.000 0.263 273 P C -2.185 175.109 177.300 -0.011 0.000 1.168 273 P CA -1.038 62.125 63.100 0.105 0.000 0.759 273 P CB 0.032 31.764 31.700 0.053 0.000 0.782 274 P HA 0.001 nan 4.420 nan 0.000 0.275 274 P C -1.169 175.971 177.300 -0.266 0.000 1.228 274 P CA -0.621 62.155 63.100 -0.540 0.000 0.786 274 P CB 1.115 32.085 31.700 -1.216 0.000 0.927 275 D N 1.058 121.324 120.400 -0.223 0.000 2.358 275 D HA 0.157 nan 4.640 nan 0.000 0.244 275 D C 0.070 176.237 176.300 -0.221 0.000 1.163 275 D CA -0.174 53.736 54.000 -0.151 0.000 0.945 275 D CB 1.593 42.339 40.800 -0.091 0.000 1.152 275 D HN -0.101 8.128 8.370 -0.235 0.000 0.451 276 V N -6.860 112.935 119.914 -0.199 0.000 3.040 276 V HA 0.348 nan 4.120 nan 0.000 0.312 276 V C -0.946 175.012 176.094 -0.227 0.000 1.115 276 V CA -2.110 60.010 62.300 -0.299 0.000 0.998 276 V CB 3.230 34.849 31.823 -0.341 0.000 1.042 276 V HN -0.181 7.924 8.190 -0.142 0.000 0.433 277 D N -0.858 119.381 120.400 -0.269 0.000 2.772 277 D HA -0.350 nan 4.640 nan 0.000 0.233 277 D C -0.014 176.245 176.300 -0.069 0.000 1.143 277 D CA 1.667 55.550 54.000 -0.194 0.000 0.700 277 D CB -1.623 39.062 40.800 -0.191 0.000 1.076 277 D HN 0.044 8.086 8.370 -0.380 0.100 0.430 278 Q N -1.867 117.914 119.800 -0.032 0.000 2.332 278 Q HA -0.009 nan 4.340 nan 0.000 0.263 278 Q C 1.182 177.367 176.000 0.309 0.000 0.979 278 Q CA -0.139 55.744 55.803 0.132 0.000 0.885 278 Q CB 0.586 29.400 28.738 0.127 0.000 1.218 278 Q HN -0.249 7.932 8.270 -0.131 0.010 0.405 279 E N 3.080 123.463 120.200 0.305 0.000 2.132 279 E HA -0.043 nan 4.350 nan 0.000 0.193 279 E C -0.528 176.245 176.600 0.288 0.000 0.951 279 E CA 1.218 57.789 56.400 0.284 0.000 0.843 279 E CB 0.724 30.557 29.700 0.221 0.000 0.807 279 E HN 0.413 8.917 8.360 0.240 0.000 0.467 280 T N 0.470 115.180 114.554 0.259 0.000 3.109 280 T HA 0.351 nan 4.350 nan 0.000 0.311 280 T C -1.593 173.220 174.700 0.188 0.000 1.011 280 T CA -0.535 61.593 62.100 0.048 0.000 1.026 280 T CB 1.186 70.027 68.868 -0.045 0.000 1.047 280 T HN -0.459 7.936 8.240 0.258 0.000 0.448 281 W N 4.586 125.927 121.300 0.068 0.000 2.481 281 W HA 0.329 nan 4.660 nan 0.000 0.369 281 W C -2.209 174.397 176.519 0.145 0.000 1.235 281 W CA -2.613 54.784 57.345 0.087 0.000 1.344 281 W CB 1.382 30.877 29.460 0.059 0.000 1.360 281 W HN 0.448 8.124 8.180 -0.839 0.000 0.658 282 F N 0.227 120.291 119.950 0.191 0.000 2.529 282 F HA 0.416 nan 4.527 nan 0.000 0.320 282 F C -1.502 174.360 175.800 0.103 0.000 1.118 282 F CA -1.779 56.263 58.000 0.070 0.000 0.915 282 F CB 3.475 42.505 39.000 0.049 0.000 1.161 282 F HN -0.311 8.286 8.300 0.494 0.000 0.445 283 I N 6.757 126.910 120.570 -0.695 0.000 2.439 283 I HA 0.453 nan 4.170 nan 0.000 0.285 283 I C -2.315 173.362 176.117 -0.733 0.000 1.021 283 I CA -3.408 57.624 61.300 -0.447 0.000 1.091 283 I CB 3.416 41.299 38.000 -0.195 0.000 1.242 283 I HN 0.699 8.308 8.210 -1.002 0.000 0.439 284 P HA 0.259 nan 4.420 nan 0.000 0.274 284 P C -0.369 176.871 177.300 -0.101 0.000 1.246 284 P CA -0.833 62.135 63.100 -0.221 0.000 0.795 284 P CB 0.704 32.438 31.700 0.057 0.000 1.006 285 G N -2.361 106.419 108.800 -0.033 0.000 2.305 285 G HA2 -0.404 nan 3.960 nan 0.000 0.243 285 G HA3 -0.404 nan 3.960 nan 0.000 0.243 285 G C 0.107 175.031 174.900 0.039 0.000 1.288 285 G CA 0.079 45.179 45.100 -0.001 0.000 0.901 285 G HN -0.168 8.386 8.290 0.002 -0.263 0.516 286 G N 3.070 111.902 108.800 0.052 0.000 2.165 286 G HA2 -0.471 nan 3.960 nan 0.000 0.226 286 G HA3 -0.471 nan 3.960 nan 0.000 0.226 286 G C -1.711 173.323 174.900 0.223 0.000 1.035 286 G CA 0.009 45.205 45.100 0.159 0.000 0.744 286 G HN 0.506 8.659 8.290 0.019 0.149 0.501 287 A N -2.871 120.021 122.820 0.121 0.000 2.594 287 A HA 0.714 nan 4.320 nan 0.000 0.291 287 A C -2.771 174.855 177.584 0.070 0.000 1.105 287 A CA -0.953 51.150 52.037 0.110 0.000 0.694 287 A CB 3.341 22.376 19.000 0.058 0.000 1.291 287 A HN -0.577 7.613 8.150 0.066 0.000 0.410 288 A N -1.911 120.934 122.820 0.040 0.000 2.384 288 A HA 1.027 nan 4.320 nan 0.000 0.312 288 A C -1.856 175.749 177.584 0.034 0.000 1.113 288 A CA -2.203 49.869 52.037 0.059 0.000 0.779 288 A CB 2.679 21.695 19.000 0.028 0.000 1.307 288 A HN 0.385 8.535 8.150 -0.000 0.000 0.436 289 G N -3.144 105.731 108.800 0.124 0.000 2.672 289 G HA2 0.582 nan 3.960 nan 0.000 0.292 289 G HA3 0.582 nan 3.960 nan 0.000 0.292 289 G C -3.187 171.850 174.900 0.229 0.000 1.375 289 G CA -0.873 44.321 45.100 0.156 0.000 0.890 289 G HN 0.181 8.589 8.290 0.196 0.000 0.476 290 A N -1.291 121.693 122.820 0.274 0.000 2.398 290 A HA 0.995 nan 4.320 nan 0.000 0.301 290 A C -2.879 174.910 177.584 0.341 0.000 1.041 290 A CA -1.560 50.676 52.037 0.331 0.000 0.711 290 A CB 3.174 22.380 19.000 0.343 0.000 1.240 290 A HN 0.265 8.594 8.150 0.299 0.000 0.420 291 A N 2.853 125.789 122.820 0.193 0.000 2.343 291 A HA 0.979 nan 4.320 nan 0.000 0.316 291 A C -2.736 174.940 177.584 0.153 0.000 1.104 291 A CA -2.119 49.889 52.037 -0.048 0.000 0.768 291 A CB 2.578 21.241 19.000 -0.562 0.000 1.213 291 A HN 0.293 8.582 8.150 0.232 0.000 0.456 292 F N 5.680 125.667 119.950 0.063 0.000 2.443 292 F HA 0.847 nan 4.527 nan 0.000 0.335 292 F C -2.612 173.256 175.800 0.112 0.000 1.104 292 F CA -1.698 56.396 58.000 0.158 0.000 1.013 292 F CB 3.543 42.727 39.000 0.306 0.000 1.136 292 F HN 0.795 9.128 8.300 0.233 0.108 0.470 293 Y N 7.805 127.997 120.300 -0.179 0.000 2.482 293 Y HA 0.339 nan 4.550 nan 0.000 0.334 293 Y C -2.605 173.089 175.900 -0.343 0.000 1.091 293 Y CA -0.891 57.072 58.100 -0.230 0.000 1.027 293 Y CB 4.177 42.367 38.460 -0.449 0.000 1.306 293 Y HN 0.693 8.756 8.280 -0.360 0.000 0.446 294 T N 9.576 123.690 114.554 -0.734 0.000 2.743 294 T HA 0.361 nan 4.350 nan 0.000 0.292 294 T C -0.815 173.247 174.700 -1.064 0.000 0.972 294 T CA -0.040 61.705 62.100 -0.593 0.000 0.967 294 T CB 0.066 68.807 68.868 -0.212 0.000 0.926 294 T HN -0.016 8.092 8.240 -0.656 -0.262 0.459 295 F N 6.542 126.125 119.950 -0.612 0.000 2.529 295 F HA -0.105 nan 4.527 nan 0.000 0.365 295 F C 0.807 176.457 175.800 -0.250 0.000 1.102 295 F CA 1.459 59.194 58.000 -0.442 0.000 1.271 295 F CB 0.835 39.706 39.000 -0.216 0.000 1.120 295 F HN 0.303 8.471 8.300 -0.220 0.000 0.579 296 Q N 2.403 122.226 119.800 0.038 0.000 2.288 296 Q HA 0.211 nan 4.340 nan 0.000 0.256 296 Q C -0.442 175.579 176.000 0.035 0.000 0.835 296 Q CA 0.410 56.220 55.803 0.012 0.000 0.958 296 Q CB 1.838 30.557 28.738 -0.032 0.000 1.125 296 Q HN 0.679 9.027 8.270 0.129 0.000 0.513 297 Q N -1.157 118.741 119.800 0.163 0.000 2.375 297 Q HA 0.563 nan 4.340 nan 0.000 0.271 297 Q C -2.114 174.083 176.000 0.329 0.000 1.074 297 Q CA -2.890 52.959 55.803 0.077 0.000 0.808 297 Q CB 1.522 30.167 28.738 -0.155 0.000 1.327 297 Q HN -0.695 7.786 8.270 0.352 0.000 0.441 298 P HA 0.253 nan 4.420 nan 0.000 0.293 298 P C -1.133 176.382 177.300 0.358 0.000 1.304 298 P CA -0.847 62.443 63.100 0.316 0.000 0.767 298 P CB 1.174 33.026 31.700 0.254 0.000 1.247 299 G N -2.527 106.429 108.800 0.259 0.000 2.483 299 G HA2 -0.269 nan 3.960 nan 0.000 0.521 299 G HA3 -0.269 nan 3.960 nan 0.000 0.521 299 G C -2.948 172.062 174.900 0.183 0.000 1.278 299 G CA -0.749 44.455 45.100 0.174 0.000 0.965 299 G HN 0.195 8.524 8.290 0.215 0.090 0.504 300 I N 0.410 121.025 120.570 0.075 0.000 2.428 300 I HA 0.648 nan 4.170 nan 0.000 0.296 300 I C -1.232 174.940 176.117 0.091 0.000 0.985 300 I CA -1.750 59.608 61.300 0.097 0.000 1.260 300 I CB 1.797 39.761 38.000 -0.061 0.000 1.389 300 I HN -0.085 8.134 8.210 0.016 0.000 0.484 301 Y N 6.199 126.590 120.300 0.151 0.000 2.524 301 Y HA 0.333 nan 4.550 nan 0.000 0.344 301 Y C -1.663 174.421 175.900 0.306 0.000 1.012 301 Y CA -1.649 56.598 58.100 0.246 0.000 1.068 301 Y CB 3.802 42.472 38.460 0.351 0.000 1.249 301 Y HN 0.528 9.110 8.280 0.502 0.000 0.468 302 A N 1.082 124.197 122.820 0.492 0.000 2.291 302 A HA 0.440 nan 4.320 nan 0.000 0.311 302 A C -2.708 175.191 177.584 0.525 0.000 1.224 302 A CA -1.761 50.593 52.037 0.530 0.000 0.821 302 A CB 1.736 21.012 19.000 0.461 0.000 1.172 302 A HN 0.517 8.931 8.150 0.440 0.000 0.494 303 Y N 7.484 128.035 120.300 0.417 0.000 2.385 303 Y HA 0.558 nan 4.550 nan 0.000 0.341 303 Y C -2.302 173.775 175.900 0.295 0.000 0.965 303 Y CA -0.898 57.395 58.100 0.322 0.000 1.180 303 Y CB 1.218 39.919 38.460 0.402 0.000 1.139 303 Y HN 0.490 9.055 8.280 0.659 0.111 0.502 304 V N 2.069 121.904 119.914 -0.131 0.000 3.156 304 V HA 0.677 nan 4.120 nan 0.000 0.310 304 V C -2.643 173.342 176.094 -0.181 0.000 1.234 304 V CA -3.636 58.620 62.300 -0.072 0.000 1.065 304 V CB 4.123 35.811 31.823 -0.224 0.000 1.088 304 V HN 0.824 8.886 8.190 -0.213 0.000 0.451 305 N N 0.277 118.887 118.700 -0.149 0.000 2.408 305 N HA 0.102 nan 4.740 nan 0.000 0.257 305 N C -0.037 175.353 175.510 -0.201 0.000 1.064 305 N CA -0.280 52.675 53.050 -0.158 0.000 0.952 305 N CB 0.473 38.855 38.487 -0.176 0.000 1.093 305 N HN -0.232 8.014 8.380 -0.224 0.000 0.490 306 H N 5.366 124.314 119.070 -0.205 0.000 2.606 306 H HA -0.211 nan 4.556 nan 0.000 0.283 306 H C -0.284 174.967 175.328 -0.129 0.000 1.084 306 H CA 1.394 57.333 56.048 -0.183 0.000 1.191 306 H CB -0.102 29.520 29.762 -0.232 0.000 1.289 306 H HN 0.767 8.891 8.280 -0.075 0.112 0.628 307 N N 0.711 119.356 118.700 -0.091 0.000 2.500 307 N HA 0.043 nan 4.740 nan 0.000 0.236 307 N C 0.201 175.622 175.510 -0.148 0.000 1.022 307 N CA -1.552 51.460 53.050 -0.063 0.000 0.935 307 N CB -0.162 38.296 38.487 -0.047 0.000 1.147 307 N HN -0.602 7.850 8.380 -0.126 -0.148 0.512 308 L N 4.469 125.609 121.223 -0.139 0.000 2.261 308 L HA -0.355 nan 4.340 nan 0.000 0.216 308 L C 1.571 178.425 176.870 -0.028 0.000 1.114 308 L CA 2.775 57.560 54.840 -0.091 0.000 0.777 308 L CB -0.195 41.868 42.059 0.008 0.000 0.910 308 L HN 0.308 8.484 8.230 -0.090 0.000 0.440 309 I N -0.995 119.548 120.570 -0.045 0.000 2.333 309 I HA -0.511 nan 4.170 nan 0.000 0.246 309 I C 1.637 177.697 176.117 -0.096 0.000 1.106 309 I CA 4.125 65.403 61.300 -0.037 0.000 1.411 309 I CB -0.360 37.622 38.000 -0.030 0.000 1.082 309 I HN -0.028 8.335 8.210 -0.048 -0.183 0.420 310 E N -0.583 119.535 120.200 -0.136 0.000 2.152 310 E HA -0.335 nan 4.350 nan 0.000 0.192 310 E C 2.263 178.687 176.600 -0.294 0.000 0.983 310 E CA 3.162 59.450 56.400 -0.186 0.000 0.818 310 E CB -0.311 29.288 29.700 -0.168 0.000 0.758 310 E HN -0.570 7.872 8.360 -0.119 -0.153 0.467 311 A N -0.374 122.215 122.820 -0.385 0.000 1.855 311 A HA -0.083 nan 4.320 nan 0.000 0.213 311 A C 2.142 179.268 177.584 -0.764 0.000 1.195 311 A CA 2.963 54.594 52.037 -0.676 0.000 0.610 311 A CB -0.165 18.285 19.000 -0.918 0.000 0.837 311 A HN 0.101 7.959 8.150 -0.319 0.100 0.444 312 F N -4.764 115.115 119.950 -0.118 0.000 2.714 312 F HA -0.029 nan 4.527 nan 0.000 0.294 312 F C 1.513 177.266 175.800 -0.078 0.000 1.120 312 F CA 2.111 60.060 58.000 -0.086 0.000 1.398 312 F CB 0.806 39.764 39.000 -0.070 0.000 1.120 312 F HN 0.015 8.018 8.300 -0.303 0.115 0.589 313 E N -0.985 119.224 120.200 0.016 0.000 2.206 313 E HA -0.026 nan 4.350 nan 0.000 0.195 313 E C 1.123 177.677 176.600 -0.077 0.000 0.935 313 E CA 1.603 57.994 56.400 -0.014 0.000 0.875 313 E CB 0.887 30.576 29.700 -0.019 0.000 0.841 313 E HN -0.092 8.138 8.360 -0.036 0.108 0.477 314 L N -3.668 117.480 121.223 -0.125 0.000 2.446 314 L HA 0.131 nan 4.340 nan 0.000 0.219 314 L C 0.473 177.243 176.870 -0.168 0.000 1.116 314 L CA -0.301 54.443 54.840 -0.160 0.000 0.844 314 L CB 0.516 42.476 42.059 -0.164 0.000 0.970 314 L HN -0.007 8.143 8.230 -0.135 0.000 0.457 315 G N -3.379 105.299 108.800 -0.202 0.000 2.168 315 G HA2 -0.305 nan 3.960 nan 0.000 0.197 315 G HA3 -0.305 nan 3.960 nan 0.000 0.197 315 G C -0.610 174.053 174.900 -0.394 0.000 0.997 315 G CA -0.127 44.840 45.100 -0.221 0.000 0.658 315 G HN -0.726 7.435 8.290 -0.215 0.000 0.513 316 A N 1.266 123.766 122.820 -0.533 0.000 3.077 316 A HA 0.198 nan 4.320 nan 0.000 0.255 316 A C -2.455 174.670 177.584 -0.766 0.000 1.728 316 A CA -0.863 50.635 52.037 -0.897 0.000 1.383 316 A CB -1.342 17.209 19.000 -0.749 0.000 1.097 316 A HN 0.163 7.946 8.150 -0.446 0.099 0.634 317 A N -0.406 122.134 122.820 -0.466 0.000 2.398 317 A HA 0.898 nan 4.320 nan 0.000 0.301 317 A C -2.493 175.187 177.584 0.160 0.000 1.041 317 A CA -1.031 50.950 52.037 -0.093 0.000 0.711 317 A CB 3.029 21.867 19.000 -0.271 0.000 1.240 317 A HN -0.326 7.484 8.150 -0.448 0.071 0.420 318 A N 2.244 125.269 122.820 0.343 0.000 2.430 318 A HA 0.887 nan 4.320 nan 0.000 0.300 318 A C -1.937 175.770 177.584 0.204 0.000 1.124 318 A CA -1.793 50.343 52.037 0.166 0.000 0.766 318 A CB 3.103 22.182 19.000 0.133 0.000 1.328 318 A HN 0.891 9.303 8.150 0.437 0.000 0.424 319 H N -2.369 116.716 119.070 0.024 0.000 2.731 319 H HA 0.739 nan 4.556 nan 0.000 0.368 319 H C -1.592 173.649 175.328 -0.146 0.000 1.168 319 H CA -2.829 53.263 56.048 0.073 0.000 1.181 319 H CB 4.484 34.287 29.762 0.069 0.000 1.743 319 H HN 0.441 8.657 8.280 -0.108 0.000 0.547 320 F N -0.657 119.417 119.950 0.207 0.000 2.536 320 F HA 0.327 nan 4.527 nan 0.000 0.322 320 F C -1.557 174.275 175.800 0.053 0.000 1.144 320 F CA -0.969 57.046 58.000 0.025 0.000 0.924 320 F CB 3.391 42.383 39.000 -0.013 0.000 1.181 320 F HN 0.350 8.956 8.300 0.510 0.000 0.438 321 K N 5.108 125.577 120.400 0.115 0.000 2.264 321 K HA 0.564 nan 4.320 nan 0.000 0.277 321 K C -1.457 175.165 176.600 0.038 0.000 1.067 321 K CA -0.565 55.779 56.287 0.095 0.000 0.900 321 K CB 0.619 33.154 32.500 0.060 0.000 1.124 321 K HN 0.968 9.126 8.250 0.023 0.105 0.469 322 V N 6.309 126.259 119.914 0.061 0.000 2.435 322 V HA 0.656 nan 4.120 nan 0.000 0.290 322 V C -0.487 175.643 176.094 0.060 0.000 1.030 322 V CA -1.754 60.525 62.300 -0.035 0.000 0.881 322 V CB 1.491 33.245 31.823 -0.115 0.000 0.983 322 V HN 0.651 8.942 8.190 0.170 0.000 0.445 323 T N 3.391 117.966 114.554 0.036 0.000 2.952 323 T HA 0.685 nan 4.350 nan 0.000 0.286 323 T C -0.871 173.874 174.700 0.075 0.000 1.024 323 T CA -2.315 59.824 62.100 0.065 0.000 1.029 323 T CB 2.266 71.165 68.868 0.052 0.000 1.094 323 T HN 0.643 8.882 8.240 -0.003 0.000 0.515 324 G N -1.162 107.692 108.800 0.090 0.000 2.346 324 G HA2 -0.157 nan 3.960 nan 0.000 0.294 324 G HA3 -0.157 nan 3.960 nan 0.000 0.294 324 G C -2.419 172.552 174.900 0.120 0.000 1.294 324 G CA -0.418 44.736 45.100 0.091 0.000 0.962 324 G HN -0.116 8.229 8.290 0.091 0.000 0.508 325 E N -0.650 119.619 120.200 0.114 0.000 2.231 325 E HA 0.158 nan 4.350 nan 0.000 0.277 325 E C -0.725 175.990 176.600 0.191 0.000 0.999 325 E CA -1.525 54.962 56.400 0.146 0.000 0.827 325 E CB 1.029 30.793 29.700 0.108 0.000 1.101 325 E HN 0.007 8.421 8.360 0.090 0.000 0.393 326 W N 4.020 125.350 121.300 0.050 0.000 2.137 326 W HA -0.076 nan 4.660 nan 0.000 0.344 326 W C -1.344 175.205 176.519 0.051 0.000 1.286 326 W CA 0.171 57.548 57.345 0.054 0.000 1.240 326 W CB 1.074 30.559 29.460 0.041 0.000 1.141 326 W HN 0.056 8.453 8.180 0.362 0.000 0.579 327 N N 5.805 124.169 118.700 -0.560 0.000 2.518 327 N HA 0.196 nan 4.740 nan 0.000 0.254 327 N C -0.561 174.760 175.510 -0.315 0.000 0.979 327 N CA -0.783 52.077 53.050 -0.316 0.000 0.930 327 N CB 1.437 39.750 38.487 -0.291 0.000 1.152 327 N HN 0.106 8.012 8.380 -1.335 -0.327 0.505 328 D N 6.223 126.664 120.400 0.068 0.000 2.363 328 D HA -0.166 nan 4.640 nan 0.000 0.220 328 D C -0.056 176.301 176.300 0.096 0.000 0.994 328 D CA 2.138 56.261 54.000 0.204 0.000 0.890 328 D CB 0.108 41.057 40.800 0.248 0.000 0.906 328 D HN 0.581 9.023 8.370 0.119 0.000 0.530 329 D N -0.980 119.434 120.400 0.023 0.000 2.162 329 D HA -0.062 nan 4.640 nan 0.000 0.205 329 D C 1.679 177.978 176.300 -0.003 0.000 0.964 329 D CA 1.571 55.580 54.000 0.014 0.000 0.847 329 D CB 0.764 41.564 40.800 -0.001 0.000 0.988 329 D HN -0.333 8.221 8.370 -0.009 -0.189 0.480 330 L N -1.857 119.332 121.223 -0.057 0.000 2.027 330 L HA -0.249 nan 4.340 nan 0.000 0.206 330 L C 0.757 177.613 176.870 -0.023 0.000 1.074 330 L CA 1.650 56.448 54.840 -0.071 0.000 0.745 330 L CB 0.892 42.852 42.059 -0.165 0.000 0.898 330 L HN -0.365 8.126 8.230 -0.096 -0.318 0.433 331 M N -4.665 114.932 119.600 -0.005 0.000 2.365 331 M HA 0.147 nan 4.480 nan 0.000 0.287 331 M C -2.550 173.977 176.300 0.379 0.000 1.154 331 M CA 0.458 55.859 55.300 0.169 0.000 0.941 331 M CB 3.690 36.424 32.600 0.224 0.000 1.704 331 M HN -0.663 7.579 8.290 -0.081 0.000 0.479 332 T N 3.777 118.503 114.554 0.287 0.000 3.041 332 T HA 0.180 nan 4.350 nan 0.000 0.321 332 T C -0.675 174.109 174.700 0.140 0.000 1.184 332 T CA -0.401 61.852 62.100 0.256 0.000 1.050 332 T CB 1.612 70.594 68.868 0.189 0.000 1.159 332 T HN 0.149 8.511 8.240 0.203 0.000 0.469 333 S N 7.752 123.499 115.700 0.078 0.000 2.701 333 S HA 0.159 nan 4.470 nan 0.000 0.317 333 S C 1.026 175.641 174.600 0.025 0.000 1.149 333 S CA -0.083 58.135 58.200 0.030 0.000 1.052 333 S CB -0.189 62.996 63.200 -0.025 0.000 1.257 333 S HN 0.406 8.750 8.310 0.056 0.000 0.532 334 V N 5.909 125.845 119.914 0.036 0.000 2.282 334 V HA -0.240 nan 4.120 nan 0.000 0.249 334 V C 0.347 176.450 176.094 0.014 0.000 1.057 334 V CA 1.865 64.182 62.300 0.028 0.000 1.032 334 V CB 0.241 32.082 31.823 0.030 0.000 0.645 334 V HN -0.017 8.200 8.190 0.046 0.000 0.447 335 L N -1.339 119.890 121.223 0.009 0.000 2.415 335 L HA 0.193 nan 4.340 nan 0.000 0.268 335 L C -0.810 176.057 176.870 -0.005 0.000 0.984 335 L CA -0.792 54.049 54.840 0.002 0.000 0.853 335 L CB 1.554 43.615 42.059 0.003 0.000 1.215 335 L HN -0.755 7.482 8.230 0.013 0.000 0.419 336 A N 6.728 129.540 122.820 -0.013 0.000 2.492 336 A HA 0.141 nan 4.320 nan 0.000 0.236 336 A C -1.688 175.885 177.584 -0.018 0.000 1.078 336 A CA -1.110 50.914 52.037 -0.022 0.000 0.773 336 A CB -0.714 18.267 19.000 -0.032 0.000 1.023 336 A HN -0.054 8.088 8.150 -0.014 0.000 0.504 337 P HA -0.067 nan 4.420 nan 0.000 0.256 337 P C -1.624 175.666 177.300 -0.016 0.000 1.173 337 P CA 0.966 64.055 63.100 -0.017 0.000 0.768 337 P CB 0.279 31.966 31.700 -0.022 0.000 0.758 338 S N 2.001 117.694 115.700 -0.012 0.000 2.625 338 S HA 0.258 nan 4.470 nan 0.000 0.271 338 S C -0.533 174.062 174.600 -0.009 0.000 1.161 338 S CA -1.203 56.990 58.200 -0.011 0.000 0.820 338 S CB 1.199 64.393 63.200 -0.010 0.000 1.137 338 S HN -0.195 8.109 8.310 -0.010 0.000 0.470 339 G N 0.351 109.146 108.800 -0.008 0.000 2.238 339 G HA2 0.091 nan 3.960 nan 0.000 0.234 339 G HA3 0.091 nan 3.960 nan 0.000 0.234 339 G C -0.166 174.730 174.900 -0.005 0.000 1.181 339 G CA 0.424 45.520 45.100 -0.007 0.000 0.871 339 G HN 0.333 8.618 8.290 -0.009 0.000 0.490 340 T N 0.000 114.551 114.554 -0.005 0.000 3.816 340 T HA 0.000 nan 4.350 nan 0.000 0.228 340 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 340 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 340 T HN 0.000 8.237 8.240 -0.006 0.000 0.658