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 1npj_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 WAVVSGMNGA 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 VLAPSG 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 0.000 177.601 177.584 0.029 0.000 1.274 4 A CA 0.000 52.062 52.037 0.041 0.000 0.836 4 A CB 0.000 19.045 19.000 0.075 0.000 0.831 5 T N -0.275 114.288 114.554 0.015 0.000 2.709 5 T HA 0.356 4.708 4.350 0.003 0.000 0.345 5 T C 1.588 176.286 174.700 -0.004 0.000 1.086 5 T CA 0.559 62.663 62.100 0.005 0.000 1.084 5 T CB 0.666 69.534 68.868 0.000 0.000 1.000 5 T HN 1.853 nan 8.240 nan 0.000 0.549 6 A N 1.536 124.350 122.820 -0.010 0.000 1.930 6 A HA 0.255 4.577 4.320 0.003 0.000 0.217 6 A C 2.716 180.279 177.584 -0.034 0.000 1.175 6 A CA 1.689 53.712 52.037 -0.023 0.000 0.627 6 A CB -1.457 17.532 19.000 -0.018 0.000 0.815 6 A HN 1.289 nan 8.150 nan 0.000 0.443 7 A N -0.001 122.804 122.820 -0.026 0.000 1.898 7 A HA -0.143 4.179 4.320 0.003 0.000 0.216 7 A C 1.883 179.446 177.584 -0.035 0.000 1.181 7 A CA 1.539 53.558 52.037 -0.029 0.000 0.620 7 A CB -0.541 18.446 19.000 -0.021 0.000 0.819 7 A HN 0.612 nan 8.150 nan 0.000 0.442 8 E N -0.182 120.003 120.200 -0.025 0.000 2.085 8 E HA -0.195 4.157 4.350 0.003 0.000 0.194 8 E C 1.867 178.441 176.600 -0.043 0.000 0.994 8 E CA 1.437 57.823 56.400 -0.022 0.000 0.801 8 E CB -0.350 29.349 29.700 -0.003 0.000 0.743 8 E HN 0.721 nan 8.360 nan 0.000 0.453 9 I N 0.958 121.488 120.570 -0.066 0.000 2.202 9 I HA -0.220 3.952 4.170 0.003 0.000 0.242 9 I C 2.533 178.544 176.117 -0.176 0.000 1.091 9 I CA 0.898 62.106 61.300 -0.153 0.000 1.368 9 I CB -0.312 37.577 38.000 -0.185 0.000 1.058 9 I HN 0.065 nan 8.210 nan 0.000 0.410 10 A N 0.669 123.415 122.820 -0.123 0.000 2.015 10 A HA -0.041 4.281 4.320 0.003 0.000 0.219 10 A C 2.427 179.958 177.584 -0.089 0.000 1.163 10 A CA 1.609 53.581 52.037 -0.108 0.000 0.646 10 A CB -0.578 18.376 19.000 -0.076 0.000 0.806 10 A HN 0.440 nan 8.150 nan 0.000 0.448 11 A N -0.568 122.209 122.820 -0.073 0.000 2.067 11 A HA 0.334 4.656 4.320 0.003 0.000 0.217 11 A C 1.013 178.563 177.584 -0.057 0.000 1.156 11 A CA -0.120 51.884 52.037 -0.055 0.000 0.683 11 A CB -0.382 18.595 19.000 -0.039 0.000 0.808 11 A HN 0.439 nan 8.150 nan 0.000 0.455 12 L N 0.947 122.127 121.223 -0.072 0.000 2.514 12 L HA 0.091 4.433 4.340 0.003 0.000 0.280 12 L C -2.180 174.652 176.870 -0.063 0.000 1.223 12 L CA -1.391 53.414 54.840 -0.059 0.000 0.864 12 L CB 0.038 42.052 42.059 -0.074 0.000 1.118 12 L HN 0.112 nan 8.230 nan 0.000 0.494 13 P HA 0.191 nan 4.420 nan 0.000 0.271 13 P C -0.981 176.283 177.300 -0.059 0.000 1.218 13 P CA -0.315 62.757 63.100 -0.048 0.000 0.780 13 P CB 0.632 32.310 31.700 -0.037 0.000 0.901 14 R N 1.739 122.198 120.500 -0.068 0.000 2.445 14 R HA 0.478 4.820 4.340 0.003 0.000 0.308 14 R C -0.411 175.837 176.300 -0.087 0.000 0.961 14 R CA -0.445 55.605 56.100 -0.083 0.000 0.862 14 R CB 1.123 31.372 30.300 -0.084 0.000 1.144 14 R HN 0.425 nan 8.270 nan 0.000 0.447 15 Q N 2.448 122.181 119.800 -0.112 0.000 2.292 15 Q HA 0.341 4.683 4.340 0.003 0.000 0.270 15 Q C -1.114 174.765 176.000 -0.203 0.000 1.024 15 Q CA -0.726 55.000 55.803 -0.128 0.000 0.768 15 Q CB 1.399 30.073 28.738 -0.106 0.000 1.250 15 Q HN 0.391 nan 8.270 nan 0.000 0.447 16 K N 2.019 122.310 120.400 -0.182 0.000 2.205 16 K HA 0.494 4.816 4.320 0.003 0.000 0.279 16 K C -0.931 175.510 176.600 -0.265 0.000 1.027 16 K CA -0.489 55.661 56.287 -0.229 0.000 0.932 16 K CB 1.641 34.057 32.500 -0.141 0.000 1.032 16 K HN 0.328 nan 8.250 nan 0.000 0.466 17 V N 2.602 122.273 119.914 -0.404 0.000 2.680 17 V HA 0.181 4.303 4.120 0.003 0.000 0.309 17 V C -0.481 175.492 176.094 -0.201 0.000 1.052 17 V CA -0.963 61.119 62.300 -0.363 0.000 0.908 17 V CB 1.882 33.309 31.823 -0.659 0.000 1.001 17 V HN 0.724 nan 8.190 nan 0.000 0.431 18 E N 3.907 124.054 120.200 -0.087 0.000 2.167 18 E HA 0.466 4.818 4.350 0.003 0.000 0.284 18 E C -0.901 175.737 176.600 0.064 0.000 1.016 18 E CA -0.367 56.036 56.400 0.005 0.000 0.817 18 E CB 1.517 31.231 29.700 0.024 0.000 1.080 18 E HN 0.456 nan 8.360 nan 0.000 0.397 19 L N 2.887 124.181 121.223 0.117 0.000 2.436 19 L HA 0.337 4.679 4.340 0.003 0.000 0.265 19 L C 0.136 177.117 176.870 0.185 0.000 1.168 19 L CA -0.640 54.310 54.840 0.184 0.000 0.815 19 L CB 0.777 42.946 42.059 0.183 0.000 1.109 19 L HN 0.353 nan 8.230 nan 0.000 0.462 20 V N -2.110 117.945 119.914 0.234 0.000 2.914 20 V HA 0.513 4.635 4.120 0.003 0.000 0.314 20 V C -0.764 175.468 176.094 0.230 0.000 1.084 20 V CA -1.061 61.363 62.300 0.207 0.000 0.963 20 V CB 1.975 33.928 31.823 0.216 0.000 1.025 20 V HN 0.553 nan 8.190 nan 0.000 0.432 21 D N 3.515 124.044 120.400 0.215 0.000 2.372 21 D HA 0.393 5.035 4.640 0.003 0.000 0.243 21 D C -2.475 173.993 176.300 0.279 0.000 1.121 21 D CA -1.090 53.042 54.000 0.221 0.000 0.898 21 D CB 1.061 41.968 40.800 0.178 0.000 1.202 21 D HN 0.503 nan 8.370 nan 0.000 0.428 22 P HA 0.073 nan 4.420 nan 0.000 0.270 22 P C -1.755 175.565 177.300 0.035 0.000 1.223 22 P CA -0.867 62.310 63.100 0.129 0.000 0.785 22 P CB 0.207 31.932 31.700 0.041 0.000 0.923 23 P HA -0.004 nan 4.420 nan 0.000 0.245 23 P C -0.208 177.007 177.300 -0.143 0.000 1.212 23 P CA 0.533 63.494 63.100 -0.231 0.000 0.774 23 P CB 0.053 31.519 31.700 -0.391 0.000 0.999 24 F N 0.097 120.149 119.950 0.170 0.000 2.403 24 F HA 0.234 4.763 4.527 0.003 0.000 0.320 24 F C 1.139 177.009 175.800 0.117 0.000 1.176 24 F CA -0.467 57.609 58.000 0.126 0.000 1.206 24 F CB 0.333 39.396 39.000 0.105 0.000 1.235 24 F HN -0.355 nan 8.300 nan 0.000 0.565 25 V N 0.471 120.540 119.914 0.259 0.000 2.735 25 V HA 0.218 4.339 4.120 0.003 0.000 0.310 25 V C -0.008 176.196 176.094 0.184 0.000 1.061 25 V CA -1.117 61.274 62.300 0.152 0.000 0.913 25 V CB 1.510 33.353 31.823 0.034 0.000 1.005 25 V HN 0.818 nan 8.190 nan 0.000 0.428 26 H N 2.668 121.871 119.070 0.221 0.000 2.822 26 H HA 0.458 5.016 4.556 0.003 0.000 0.373 26 H C 0.258 175.764 175.328 0.297 0.000 1.223 26 H CA 0.013 56.195 56.048 0.225 0.000 1.436 26 H CB 0.884 30.780 29.762 0.224 0.000 1.439 26 H HN 0.802 nan 8.280 nan 0.000 0.618 27 A N 2.979 126.032 122.820 0.389 0.000 2.546 27 A HA 0.160 4.482 4.320 0.003 0.000 0.243 27 A C 0.142 177.945 177.584 0.365 0.000 1.063 27 A CA 0.449 52.639 52.037 0.255 0.000 0.757 27 A CB -0.555 18.547 19.000 0.169 0.000 0.991 27 A HN 1.025 nan 8.150 nan 0.000 0.503 28 H N -0.149 118.988 119.070 0.111 0.000 2.967 28 H HA 0.679 5.237 4.556 0.004 0.000 0.318 28 H C -1.345 174.038 175.328 0.092 0.000 1.375 28 H CA -0.175 55.947 56.048 0.123 0.000 1.132 28 H CB 0.882 30.679 29.762 0.059 0.000 1.848 28 H HN 0.613 nan 8.280 nan 0.000 0.524 29 S N -0.179 115.627 115.700 0.177 0.000 2.482 29 S HA 0.183 4.655 4.470 0.003 0.000 0.303 29 S C 0.748 175.487 174.600 0.232 0.000 1.091 29 S CA -0.500 57.742 58.200 0.070 0.000 1.057 29 S CB 1.877 65.106 63.200 0.047 0.000 1.031 29 S HN 0.679 nan 8.310 nan 0.000 0.485 30 Q N 1.889 121.721 119.800 0.054 0.000 2.046 30 Q HA 0.024 4.366 4.340 0.003 0.000 0.200 30 Q C 0.145 176.251 176.000 0.177 0.000 0.975 30 Q CA 1.090 56.934 55.803 0.068 0.000 0.836 30 Q CB -0.006 28.594 28.738 -0.230 0.000 0.896 30 Q HN 0.559 nan 8.270 nan 0.000 0.428 31 V N 1.457 121.393 119.914 0.038 0.000 2.465 31 V HA 0.318 4.440 4.120 0.003 0.000 0.279 31 V C 0.017 176.006 176.094 -0.175 0.000 1.045 31 V CA -0.716 61.569 62.300 -0.025 0.000 0.938 31 V CB 1.059 32.848 31.823 -0.056 0.000 0.986 31 V HN 0.268 nan 8.190 nan 0.000 0.467 32 A N 4.618 127.174 122.820 -0.440 0.000 2.561 32 A HA 0.181 4.503 4.320 0.003 0.000 0.234 32 A C 0.332 177.735 177.584 -0.302 0.000 1.055 32 A CA 0.125 51.727 52.037 -0.724 0.000 0.756 32 A CB -0.066 18.592 19.000 -0.570 0.000 0.986 32 A HN 0.873 nan 8.150 nan 0.000 0.505 33 E N 1.201 121.262 120.200 -0.232 0.000 2.102 33 E HA 0.493 4.845 4.350 0.003 0.000 0.263 33 E C 0.539 177.086 176.600 -0.088 0.000 0.894 33 E CA 0.367 56.698 56.400 -0.114 0.000 0.746 33 E CB 1.122 30.781 29.700 -0.068 0.000 1.129 33 E HN 1.392 nan 8.360 nan 0.000 0.416 34 G N 2.287 111.043 108.800 -0.072 0.000 2.698 34 G HA2 -0.154 3.808 3.960 0.003 0.000 0.225 34 G HA3 -0.154 3.808 3.960 0.003 0.000 0.225 34 G C 0.276 175.146 174.900 -0.050 0.000 1.345 34 G CA -0.740 44.329 45.100 -0.051 0.000 0.871 34 G HN 0.683 nan 8.290 nan 0.000 0.540 35 G N -0.333 108.449 108.800 -0.030 0.000 2.535 35 G HA2 0.685 4.647 3.960 0.003 0.000 0.282 35 G HA3 0.685 4.647 3.960 0.003 0.000 0.282 35 G C -2.279 172.619 174.900 -0.004 0.000 1.350 35 G CA -0.388 44.702 45.100 -0.017 0.000 1.039 35 G HN 0.697 nan 8.290 nan 0.000 0.509 36 P HA 0.160 nan 4.420 nan 0.000 0.264 36 P C -0.472 176.868 177.300 0.066 0.000 1.183 36 P CA 0.627 63.760 63.100 0.055 0.000 0.763 36 P CB 0.500 32.255 31.700 0.091 0.000 0.807 37 K N 1.071 121.516 120.400 0.076 0.000 2.444 37 K HA 0.569 4.891 4.320 0.003 0.000 0.252 37 K C -1.175 175.472 176.600 0.078 0.000 0.993 37 K CA -1.101 55.215 56.287 0.048 0.000 0.847 37 K CB 1.951 34.458 32.500 0.010 0.000 1.340 37 K HN -0.009 nan 8.250 nan 0.000 0.446 38 V N 2.612 122.529 119.914 0.006 0.000 2.318 38 V HA 0.160 4.281 4.120 0.003 0.000 0.271 38 V C -0.508 175.539 176.094 -0.077 0.000 1.030 38 V CA -0.766 61.523 62.300 -0.019 0.000 0.844 38 V CB 1.101 32.862 31.823 -0.102 0.000 1.015 38 V HN 0.422 nan 8.190 nan 0.000 0.460 39 V N 5.377 125.237 119.914 -0.090 0.000 2.432 39 V HA 0.309 4.431 4.120 0.003 0.000 0.271 39 V C 0.302 176.209 176.094 -0.313 0.000 1.046 39 V CA -0.565 61.605 62.300 -0.217 0.000 0.945 39 V CB 0.961 32.690 31.823 -0.156 0.000 0.992 39 V HN 0.866 nan 8.190 nan 0.000 0.471 40 E N 4.479 124.423 120.200 -0.427 0.000 2.175 40 E HA 0.661 5.013 4.350 0.003 0.000 0.278 40 E C -1.340 174.935 176.600 -0.542 0.000 0.969 40 E CA -0.244 55.957 56.400 -0.331 0.000 0.796 40 E CB 1.620 31.202 29.700 -0.196 0.000 1.104 40 E HN 0.553 nan 8.360 nan 0.000 0.395 41 F N 0.283 120.189 119.950 -0.073 0.000 2.599 41 F HA 0.457 4.986 4.527 0.003 0.000 0.311 41 F C 0.016 175.798 175.800 -0.030 0.000 1.076 41 F CA -0.766 57.195 58.000 -0.065 0.000 0.937 41 F CB 2.515 41.473 39.000 -0.070 0.000 1.282 41 F HN 0.163 nan 8.300 nan 0.000 0.460 42 T N 3.238 117.903 114.554 0.186 0.000 2.881 42 T HA 0.658 5.010 4.350 0.003 0.000 0.290 42 T C -0.745 174.026 174.700 0.117 0.000 1.000 42 T CA -0.652 61.519 62.100 0.118 0.000 0.978 42 T CB 1.297 70.208 68.868 0.072 0.000 0.997 42 T HN 0.408 nan 8.240 nan 0.000 0.443 43 M N 2.882 122.547 119.600 0.108 0.000 2.326 43 M HA 0.484 4.966 4.480 0.003 0.000 0.292 43 M C -1.123 175.248 176.300 0.119 0.000 1.081 43 M CA -0.973 54.398 55.300 0.118 0.000 0.919 43 M CB 2.504 35.180 32.600 0.127 0.000 1.634 43 M HN 0.251 nan 8.290 nan 0.000 0.451 44 V N 4.449 124.423 119.914 0.100 0.000 2.427 44 V HA 0.413 4.535 4.120 0.003 0.000 0.286 44 V C 0.097 176.219 176.094 0.047 0.000 1.034 44 V CA -0.808 61.533 62.300 0.068 0.000 0.893 44 V CB 1.652 33.505 31.823 0.051 0.000 0.982 44 V HN 0.605 nan 8.190 nan 0.000 0.452 45 I N 4.351 124.916 120.570 -0.009 0.000 2.441 45 I HA 0.353 4.525 4.170 0.003 0.000 0.287 45 I C 0.412 176.456 176.117 -0.121 0.000 1.049 45 I CA -0.019 61.194 61.300 -0.144 0.000 1.381 45 I CB 0.741 38.553 38.000 -0.314 0.000 1.409 45 I HN 0.728 nan 8.210 nan 0.000 0.523 46 E N 5.561 125.680 120.200 -0.135 0.000 2.218 46 E HA 0.386 4.738 4.350 0.003 0.000 0.263 46 E C -0.961 175.586 176.600 -0.089 0.000 0.879 46 E CA -0.637 55.718 56.400 -0.074 0.000 0.762 46 E CB 1.898 31.581 29.700 -0.028 0.000 1.166 46 E HN 0.460 nan 8.360 nan 0.000 0.415 47 E N 3.556 123.733 120.200 -0.038 0.000 2.200 47 E HA 0.281 4.633 4.350 0.003 0.000 0.283 47 E C -0.555 176.061 176.600 0.027 0.000 1.015 47 E CA -0.417 55.984 56.400 0.001 0.000 0.819 47 E CB 1.016 30.756 29.700 0.067 0.000 1.081 47 E HN 0.380 nan 8.360 nan 0.000 0.397 48 K N 1.427 121.838 120.400 0.017 0.000 2.587 48 K HA 0.365 4.687 4.320 0.003 0.000 0.276 48 K C -1.189 175.368 176.600 -0.072 0.000 0.956 48 K CA -1.082 55.204 56.287 -0.002 0.000 0.857 48 K CB 1.308 33.797 32.500 -0.017 0.000 1.431 48 K HN 0.075 nan 8.250 nan 0.000 0.420 49 K N 2.461 122.776 120.400 -0.142 0.000 2.276 49 K HA 0.361 4.683 4.320 0.003 0.000 0.283 49 K C 0.035 176.527 176.600 -0.179 0.000 1.044 49 K CA -0.432 55.691 56.287 -0.273 0.000 0.944 49 K CB 0.410 32.722 32.500 -0.313 0.000 1.012 49 K HN 0.597 nan 8.250 nan 0.000 0.472 50 I N -1.364 119.085 120.570 -0.202 0.000 2.785 50 I HA 0.464 4.636 4.170 0.003 0.000 0.302 50 I C -0.620 175.372 176.117 -0.209 0.000 1.069 50 I CA -1.403 59.798 61.300 -0.165 0.000 1.045 50 I CB 1.882 39.799 38.000 -0.138 0.000 1.236 50 I HN 0.086 nan 8.210 nan 0.000 0.429 51 V N 5.027 124.842 119.914 -0.166 0.000 2.439 51 V HA 0.292 4.414 4.120 0.003 0.000 0.282 51 V C 0.922 176.899 176.094 -0.194 0.000 1.039 51 V CA -0.357 61.837 62.300 -0.176 0.000 0.913 51 V CB 1.460 33.215 31.823 -0.114 0.000 0.983 51 V HN 0.822 nan 8.190 nan 0.000 0.460 52 I N 0.236 120.641 120.570 -0.275 0.000 4.018 52 I HA 0.445 4.617 4.170 0.003 0.000 0.337 52 I C 0.105 176.123 176.117 -0.164 0.000 1.327 52 I CA -0.098 61.042 61.300 -0.267 0.000 1.100 52 I CB 0.483 38.181 38.000 -0.503 0.000 1.025 52 I HN 0.672 nan 8.210 nan 0.000 0.396 53 D N -0.339 119.989 120.400 -0.120 0.000 2.752 53 D HA 0.117 4.759 4.640 0.003 0.000 0.313 53 D C -0.086 176.200 176.300 -0.022 0.000 1.225 53 D CA -0.259 53.723 54.000 -0.029 0.000 0.976 53 D CB 0.353 41.189 40.800 0.059 0.000 1.443 53 D HN 0.028 nan 8.370 nan 0.000 0.515 54 D N -1.091 119.310 120.400 0.002 0.000 2.363 54 D HA 0.139 4.781 4.640 0.003 0.000 0.226 54 D C 1.046 177.353 176.300 0.012 0.000 1.020 54 D CA 0.444 54.446 54.000 0.002 0.000 0.892 54 D CB -0.270 40.534 40.800 0.006 0.000 0.900 54 D HN 0.443 nan 8.370 nan 0.000 0.531 55 A N -0.279 122.557 122.820 0.027 0.000 2.423 55 A HA 0.607 4.929 4.320 0.003 0.000 0.246 55 A C 1.765 179.366 177.584 0.029 0.000 1.278 55 A CA 0.098 52.161 52.037 0.045 0.000 0.903 55 A CB -0.435 18.625 19.000 0.099 0.000 0.997 55 A HN 0.472 nan 8.150 nan 0.000 0.510 56 G N -0.356 108.440 108.800 -0.007 0.000 2.160 56 G HA2 -0.238 3.724 3.960 0.003 0.000 0.251 56 G HA3 -0.238 3.724 3.960 0.003 0.000 0.251 56 G C 0.331 175.199 174.900 -0.053 0.000 1.008 56 G CA 0.441 45.522 45.100 -0.030 0.000 0.724 56 G HN 0.581 nan 8.290 nan 0.000 0.514 57 T N 1.131 115.637 114.554 -0.080 0.000 2.902 57 T HA 0.402 4.754 4.350 0.003 0.000 0.301 57 T C 0.475 175.029 174.700 -0.243 0.000 1.012 57 T CA 0.533 62.535 62.100 -0.164 0.000 1.151 57 T CB 1.079 69.738 68.868 -0.349 0.000 0.946 57 T HN 0.474 nan 8.240 nan 0.000 0.542 58 E N 1.431 121.511 120.200 -0.201 0.000 2.212 58 E HA 0.668 5.020 4.350 0.003 0.000 0.270 58 E C -0.960 175.480 176.600 -0.266 0.000 0.956 58 E CA -0.897 55.367 56.400 -0.228 0.000 0.825 58 E CB 1.905 31.511 29.700 -0.158 0.000 1.167 58 E HN 0.242 nan 8.360 nan 0.000 0.400 59 V N 1.862 121.578 119.914 -0.331 0.000 2.808 59 V HA 0.115 4.237 4.120 0.003 0.000 0.308 59 V C -0.865 175.081 176.094 -0.246 0.000 1.099 59 V CA -0.839 61.278 62.300 -0.304 0.000 0.920 59 V CB 2.039 33.487 31.823 -0.624 0.000 1.014 59 V HN 0.703 nan 8.190 nan 0.000 0.425 60 H N 3.421 122.450 119.070 -0.068 0.000 3.008 60 H HA 0.480 5.038 4.556 0.003 0.000 0.268 60 H C 0.435 175.712 175.328 -0.085 0.000 1.323 60 H CA 0.246 56.270 56.048 -0.039 0.000 1.401 60 H CB 1.136 30.914 29.762 0.027 0.000 1.556 60 H HN 0.817 nan 8.280 nan 0.000 0.502 61 A N 4.043 126.839 122.820 -0.040 0.000 2.351 61 A HA 0.392 4.714 4.320 0.003 0.000 0.257 61 A C 0.393 177.941 177.584 -0.060 0.000 1.087 61 A CA -0.296 51.720 52.037 -0.035 0.000 0.798 61 A CB 0.467 19.452 19.000 -0.025 0.000 1.033 61 A HN 0.730 nan 8.150 nan 0.000 0.488 62 M N 1.996 121.530 119.600 -0.110 0.000 2.018 62 M HA 0.456 4.937 4.480 0.003 0.000 0.311 62 M C -0.285 175.870 176.300 -0.242 0.000 0.928 62 M CA 0.043 55.224 55.300 -0.198 0.000 0.911 62 M CB 1.639 34.108 32.600 -0.218 0.000 1.447 62 M HN 0.750 nan 8.290 nan 0.000 0.407 63 A N 3.185 125.873 122.820 -0.221 0.000 2.304 63 A HA 0.768 5.090 4.320 0.003 0.000 0.314 63 A C -0.956 176.551 177.584 -0.129 0.000 1.187 63 A CA -0.510 51.444 52.037 -0.139 0.000 0.810 63 A CB 0.473 19.455 19.000 -0.029 0.000 1.183 63 A HN 0.662 nan 8.150 nan 0.000 0.487 64 F N 2.308 122.257 119.950 -0.002 0.000 2.541 64 F HA 0.151 4.680 4.527 0.003 0.000 0.378 64 F C 1.434 177.264 175.800 0.049 0.000 1.068 64 F CA 1.220 59.238 58.000 0.030 0.000 1.199 64 F CB 0.222 39.308 39.000 0.143 0.000 1.091 64 F HN 0.847 nan 8.300 nan 0.000 0.555 65 N N 2.079 120.911 118.700 0.221 0.000 2.753 65 N HA -0.221 4.521 4.740 0.003 0.000 0.251 65 N C 0.956 176.531 175.510 0.108 0.000 1.097 65 N CA 1.376 54.517 53.050 0.153 0.000 0.786 65 N CB -1.107 37.484 38.487 0.173 0.000 1.137 65 N HN 1.124 nan 8.380 nan 0.000 0.566 66 G N -2.479 106.366 108.800 0.076 0.000 2.159 66 G HA2 -0.282 3.680 3.960 0.003 0.000 0.256 66 G HA3 -0.282 3.680 3.960 0.003 0.000 0.256 66 G C 0.116 175.050 174.900 0.057 0.000 0.977 66 G CA 1.395 46.523 45.100 0.047 0.000 0.652 66 G HN 1.397 nan 8.290 nan 0.000 0.531 67 T N -2.831 111.776 114.554 0.089 0.000 2.916 67 T HA 0.731 5.083 4.350 0.003 0.000 0.292 67 T C -0.712 174.041 174.700 0.089 0.000 1.055 67 T CA -0.511 61.640 62.100 0.086 0.000 1.009 67 T CB 3.045 71.976 68.868 0.105 0.000 1.118 67 T HN 0.865 nan 8.240 nan 0.000 0.497 68 V N 3.780 123.731 119.914 0.062 0.000 2.409 68 V HA 0.492 4.614 4.120 0.003 0.000 0.290 68 V C -2.094 173.997 176.094 -0.004 0.000 1.017 68 V CA -1.801 60.527 62.300 0.046 0.000 0.841 68 V CB 1.441 33.311 31.823 0.079 0.000 1.003 68 V HN 0.853 nan 8.190 nan 0.000 0.426 69 P HA 0.244 nan 4.420 nan 0.000 0.277 69 P C 0.326 177.694 177.300 0.114 0.000 1.271 69 P CA -0.010 63.090 63.100 0.000 0.000 0.795 69 P CB 1.021 32.677 31.700 -0.074 0.000 1.101 70 G N 0.307 109.210 108.800 0.171 0.000 2.636 70 G HA2 0.317 4.279 3.960 0.003 0.000 0.246 70 G HA3 0.317 4.279 3.960 0.003 0.000 0.246 70 G C -2.266 172.815 174.900 0.302 0.000 1.216 70 G CA -1.020 44.258 45.100 0.296 0.000 0.854 70 G HN 0.426 nan 8.290 nan 0.000 0.572 71 P HA 0.108 nan 4.420 nan 0.000 0.272 71 P C -0.460 176.954 177.300 0.190 0.000 1.230 71 P CA -0.509 62.747 63.100 0.261 0.000 0.788 71 P CB 1.189 33.014 31.700 0.208 0.000 0.949 72 L N 2.782 124.058 121.223 0.089 0.000 2.281 72 L HA 0.301 4.643 4.340 0.003 0.000 0.285 72 L C 0.137 176.995 176.870 -0.020 0.000 1.074 72 L CA 0.075 54.833 54.840 -0.137 0.000 0.817 72 L CB -0.102 41.769 42.059 -0.313 0.000 1.168 72 L HN 0.296 nan 8.230 nan 0.000 0.434 73 M N 5.141 124.680 119.600 -0.100 0.000 2.238 73 M HA 0.467 4.949 4.480 0.003 0.000 0.350 73 M C -1.014 175.274 176.300 -0.020 0.000 1.138 73 M CA -0.621 54.548 55.300 -0.219 0.000 1.040 73 M CB 1.758 33.856 32.600 -0.837 0.000 1.639 73 M HN 0.293 nan 8.290 nan 0.000 0.451 74 V N 4.585 124.663 119.914 0.273 0.000 2.448 74 V HA 0.742 4.864 4.120 0.003 0.000 0.295 74 V C -0.245 175.968 176.094 0.198 0.000 1.025 74 V CA -0.662 61.660 62.300 0.037 0.000 0.859 74 V CB 1.632 33.233 31.823 -0.372 0.000 0.988 74 V HN 0.766 nan 8.190 nan 0.000 0.431 75 V N 1.993 121.926 119.914 0.032 0.000 3.103 75 V HA 0.740 4.862 4.120 0.003 0.000 0.311 75 V C -1.138 174.861 176.094 -0.157 0.000 1.322 75 V CA -0.889 61.439 62.300 0.046 0.000 1.063 75 V CB 2.298 34.160 31.823 0.065 0.000 1.090 75 V HN 0.820 nan 8.190 nan 0.000 0.462 76 H N -0.331 118.769 119.070 0.051 0.000 2.670 76 H HA 0.583 5.141 4.556 0.003 0.000 0.361 76 H C -0.248 175.088 175.328 0.013 0.000 1.169 76 H CA -0.265 55.810 56.048 0.045 0.000 1.198 76 H CB 1.373 31.158 29.762 0.039 0.000 1.700 76 H HN 0.913 nan 8.280 nan 0.000 0.542 77 Q N 1.294 121.181 119.800 0.144 0.000 2.283 77 Q HA -0.096 4.246 4.340 0.003 0.000 0.301 77 Q C -0.415 175.594 176.000 0.016 0.000 1.063 77 Q CA 0.640 56.484 55.803 0.068 0.000 0.952 77 Q CB 0.131 28.923 28.738 0.090 0.000 1.166 77 Q HN 0.727 nan 8.270 nan 0.000 0.381 78 D N 1.701 122.056 120.400 -0.075 0.000 3.006 78 D HA -0.161 4.481 4.640 0.003 0.000 0.205 78 D C -0.888 175.281 176.300 -0.219 0.000 1.075 78 D CA 1.076 54.979 54.000 -0.162 0.000 1.000 78 D CB -0.601 40.152 40.800 -0.079 0.000 1.097 78 D HN 0.596 nan 8.370 nan 0.000 0.426 79 D N -0.940 119.370 120.400 -0.149 0.000 2.411 79 D HA 0.362 5.004 4.640 0.003 0.000 0.251 79 D C 0.284 176.412 176.300 -0.287 0.000 1.201 79 D CA 0.092 54.045 54.000 -0.078 0.000 0.996 79 D CB 0.387 41.191 40.800 0.006 0.000 1.101 79 D HN -0.018 nan 8.370 nan 0.000 0.504 80 Y N -0.111 120.085 120.300 -0.174 0.000 2.429 80 Y HA 0.434 4.986 4.550 0.003 0.000 0.342 80 Y C 0.015 175.690 175.900 -0.375 0.000 1.004 80 Y CA -0.853 57.071 58.100 -0.294 0.000 1.075 80 Y CB 1.454 39.791 38.460 -0.204 0.000 1.214 80 Y HN 0.092 nan 8.280 nan 0.000 0.455 81 L N 3.087 123.968 121.223 -0.570 0.000 2.287 81 L HA 0.503 4.845 4.340 0.003 0.000 0.287 81 L C -0.698 175.951 176.870 -0.368 0.000 1.022 81 L CA -0.431 54.106 54.840 -0.504 0.000 0.814 81 L CB 1.058 42.573 42.059 -0.907 0.000 1.217 81 L HN 0.745 nan 8.230 nan 0.000 0.420 82 E N 5.938 126.070 120.200 -0.114 0.000 2.149 82 E HA 0.278 4.630 4.350 0.003 0.000 0.255 82 E C -1.582 175.043 176.600 0.042 0.000 0.888 82 E CA -0.537 55.833 56.400 -0.050 0.000 0.742 82 E CB 1.276 30.942 29.700 -0.056 0.000 1.164 82 E HN 0.575 nan 8.360 nan 0.000 0.422 83 L N 4.370 125.639 121.223 0.076 0.000 2.275 83 L HA 0.433 4.775 4.340 0.003 0.000 0.288 83 L C -0.699 176.239 176.870 0.114 0.000 1.046 83 L CA -0.227 54.697 54.840 0.140 0.000 0.805 83 L CB 1.625 43.808 42.059 0.206 0.000 1.193 83 L HN 0.539 nan 8.230 nan 0.000 0.426 84 T N 6.091 120.706 114.554 0.101 0.000 2.733 84 T HA 0.365 4.717 4.350 0.003 0.000 0.294 84 T C -0.373 174.385 174.700 0.097 0.000 0.956 84 T CA -0.217 61.932 62.100 0.082 0.000 0.987 84 T CB 0.970 69.874 68.868 0.060 0.000 0.920 84 T HN 0.352 nan 8.240 nan 0.000 0.470 85 L N 6.013 127.298 121.223 0.103 0.000 2.305 85 L HA 0.652 4.993 4.340 0.003 0.000 0.284 85 L C -1.087 175.843 176.870 0.101 0.000 1.013 85 L CA -0.471 54.441 54.840 0.118 0.000 0.819 85 L CB 0.733 42.881 42.059 0.147 0.000 1.227 85 L HN 0.593 nan 8.230 nan 0.000 0.417 86 I N 4.643 125.268 120.570 0.092 0.000 2.404 86 I HA 0.394 4.566 4.170 0.003 0.000 0.293 86 I C -0.460 175.696 176.117 0.066 0.000 0.992 86 I CA -0.546 60.797 61.300 0.073 0.000 1.149 86 I CB 1.674 39.710 38.000 0.060 0.000 1.315 86 I HN 0.561 nan 8.210 nan 0.000 0.446 87 N N 8.242 126.984 118.700 0.071 0.000 2.626 87 N HA 0.422 5.164 4.740 0.003 0.000 0.242 87 N C -2.772 172.779 175.510 0.068 0.000 1.005 87 N CA -2.207 50.891 53.050 0.081 0.000 0.905 87 N CB 1.294 39.861 38.487 0.134 0.000 1.128 87 N HN 0.121 nan 8.380 nan 0.000 0.512 88 P HA 0.044 nan 4.420 nan 0.000 0.268 88 P C 0.545 177.874 177.300 0.048 0.000 1.208 88 P CA 0.046 63.172 63.100 0.045 0.000 0.777 88 P CB 0.530 32.251 31.700 0.036 0.000 0.875 89 E N 0.420 120.644 120.200 0.039 0.000 2.333 89 E HA -0.172 4.180 4.350 0.003 0.000 0.198 89 E C 0.824 177.446 176.600 0.037 0.000 1.007 89 E CA 1.456 57.878 56.400 0.036 0.000 0.845 89 E CB -0.934 28.783 29.700 0.029 0.000 0.766 89 E HN 0.477 nan 8.360 nan 0.000 0.507 90 T N -1.488 113.089 114.554 0.038 0.000 3.072 90 T HA -0.010 4.342 4.350 0.003 0.000 0.266 90 T C 0.780 175.510 174.700 0.048 0.000 1.127 90 T CA 0.006 62.129 62.100 0.039 0.000 1.107 90 T CB -0.212 68.677 68.868 0.035 0.000 0.910 90 T HN -0.020 nan 8.240 nan 0.000 0.513 91 N N 1.970 120.706 118.700 0.059 0.000 2.445 91 N HA 0.272 5.014 4.740 0.003 0.000 0.264 91 N C 1.413 176.964 175.510 0.068 0.000 1.227 91 N CA 0.457 53.557 53.050 0.082 0.000 0.963 91 N CB 1.474 40.038 38.487 0.130 0.000 1.188 91 N HN 0.459 nan 8.380 nan 0.000 0.491 92 T N -2.806 111.789 114.554 0.069 0.000 2.990 92 T HA 0.321 4.672 4.350 0.003 0.000 0.249 92 T C 0.709 175.412 174.700 0.005 0.000 1.039 92 T CA 0.109 62.231 62.100 0.038 0.000 1.036 92 T CB 0.012 68.904 68.868 0.040 0.000 0.994 92 T HN 0.226 nan 8.240 nan 0.000 0.489 93 L N 1.909 123.112 121.223 -0.032 0.000 2.322 93 L HA 0.705 5.047 4.340 0.003 0.000 0.269 93 L C -0.003 176.649 176.870 -0.363 0.000 1.012 93 L CA -1.670 53.059 54.840 -0.186 0.000 0.815 93 L CB 1.652 43.556 42.059 -0.258 0.000 1.295 93 L HN 0.193 nan 8.230 nan 0.000 0.438 94 M N 0.700 120.124 119.600 -0.294 0.000 2.233 94 M HA 0.395 4.877 4.480 0.003 0.000 0.350 94 M C -0.846 175.210 176.300 -0.408 0.000 1.176 94 M CA 0.874 56.042 55.300 -0.220 0.000 1.150 94 M CB 0.495 33.042 32.600 -0.089 0.000 1.530 94 M HN 0.322 nan 8.290 nan 0.000 0.459 95 H N 1.904 120.982 119.070 0.014 0.000 2.907 95 H HA 0.722 5.280 4.556 0.003 0.000 0.361 95 H C -0.860 174.492 175.328 0.041 0.000 1.194 95 H CA -0.602 55.446 56.048 0.000 0.000 1.152 95 H CB 1.768 31.495 29.762 -0.059 0.000 1.867 95 H HN 0.948 nan 8.280 nan 0.000 0.561 96 N N 0.289 119.116 118.700 0.212 0.000 3.378 96 N HA 0.322 5.064 4.740 0.003 0.000 0.294 96 N C -1.590 174.053 175.510 0.221 0.000 1.544 96 N CA -0.658 52.498 53.050 0.178 0.000 0.872 96 N CB 1.835 40.395 38.487 0.121 0.000 1.670 96 N HN 0.639 nan 8.380 nan 0.000 0.551 97 I N -0.615 120.034 120.570 0.131 0.000 2.692 97 I HA 0.371 4.542 4.170 0.003 0.000 0.293 97 I C -1.893 174.155 176.117 -0.115 0.000 1.200 97 I CA -0.491 60.820 61.300 0.019 0.000 1.036 97 I CB 2.014 39.919 38.000 -0.158 0.000 1.258 97 I HN 0.631 nan 8.210 nan 0.000 0.421 98 D N 7.032 127.269 120.400 -0.272 0.000 2.440 98 D HA 0.323 4.964 4.640 0.003 0.000 0.239 98 D C -1.563 174.531 176.300 -0.344 0.000 1.084 98 D CA -0.081 53.757 54.000 -0.270 0.000 0.843 98 D CB 0.775 41.361 40.800 -0.356 0.000 1.097 98 D HN 0.214 nan 8.370 nan 0.000 0.531 99 F N 3.019 122.827 119.950 -0.237 0.000 2.390 99 F HA 0.242 4.771 4.527 0.003 0.000 0.361 99 F C 1.898 177.592 175.800 -0.178 0.000 1.124 99 F CA -0.448 57.392 58.000 -0.267 0.000 1.149 99 F CB 1.000 39.647 39.000 -0.589 0.000 1.160 99 F HN 0.518 nan 8.300 nan 0.000 0.501 100 H N 1.986 121.063 119.070 0.011 0.000 2.518 100 H HA -0.112 4.446 4.556 0.003 0.000 0.289 100 H C 1.888 177.147 175.328 -0.116 0.000 1.051 100 H CA 0.559 56.636 56.048 0.049 0.000 1.280 100 H CB 0.466 30.367 29.762 0.231 0.000 1.380 100 H HN 0.752 nan 8.280 nan 0.000 0.566 101 A N 0.993 123.638 122.820 -0.292 0.000 2.119 101 A HA 0.274 4.596 4.320 0.003 0.000 0.216 101 A C 1.403 178.600 177.584 -0.644 0.000 1.152 101 A CA 0.492 51.927 52.037 -1.003 0.000 0.708 101 A CB 0.016 18.492 19.000 -0.874 0.000 0.805 101 A HN 0.308 nan 8.150 nan 0.000 0.460 102 A N -0.666 121.726 122.820 -0.714 0.000 2.279 102 A HA 0.601 4.923 4.320 0.003 0.000 0.303 102 A C 0.002 177.394 177.584 -0.320 0.000 1.108 102 A CA -0.122 51.453 52.037 -0.770 0.000 0.830 102 A CB 0.347 18.544 19.000 -1.339 0.000 1.106 102 A HN 0.161 nan 8.150 nan 0.000 0.493 103 T N 0.665 115.106 114.554 -0.187 0.000 2.786 103 T HA 0.680 5.032 4.350 0.003 0.000 0.283 103 T C 0.093 174.761 174.700 -0.053 0.000 0.992 103 T CA 0.575 62.622 62.100 -0.088 0.000 0.954 103 T CB 0.965 69.807 68.868 -0.044 0.000 0.934 103 T HN 2.157 nan 8.240 nan 0.000 0.440 104 G N 1.874 110.650 108.800 -0.041 0.000 2.539 104 G HA2 0.419 4.381 3.960 0.003 0.000 0.686 104 G HA3 0.419 4.381 3.960 0.003 0.000 0.686 104 G C 0.139 175.032 174.900 -0.012 0.000 1.258 104 G CA -0.343 44.748 45.100 -0.015 0.000 0.846 104 G HN 1.728 nan 8.290 nan 0.000 0.647 105 A N -0.244 122.579 122.820 0.005 0.000 2.462 105 A HA 0.101 4.423 4.320 0.003 0.000 0.294 105 A C 1.479 179.070 177.584 0.012 0.000 1.461 105 A CA 1.750 53.795 52.037 0.014 0.000 0.765 105 A CB -1.830 17.184 19.000 0.023 0.000 1.071 105 A HN 2.530 nan 8.150 nan 0.000 0.401 106 L N -3.447 117.781 121.223 0.008 0.000 3.678 106 L HA -0.274 4.067 4.340 0.003 0.000 0.425 106 L C 1.602 178.472 176.870 -0.000 0.000 1.240 106 L CA 0.750 55.598 54.840 0.013 0.000 0.876 106 L CB -2.082 39.996 42.059 0.031 0.000 1.766 106 L HN 2.325 nan 8.230 nan 0.000 0.917 107 G N -1.661 107.122 108.800 -0.027 0.000 2.168 107 G HA2 0.006 3.968 3.960 0.003 0.000 0.263 107 G HA3 0.006 3.968 3.960 0.003 0.000 0.263 107 G C 1.151 176.028 174.900 -0.038 0.000 0.977 107 G CA 0.760 45.825 45.100 -0.059 0.000 0.659 107 G HN 1.881 nan 8.290 nan 0.000 0.533 108 G N -1.882 106.918 108.800 -0.000 0.000 2.284 108 G HA2 0.141 4.103 3.960 0.003 0.000 0.201 108 G HA3 0.141 4.103 3.960 0.003 0.000 0.201 108 G C 1.947 176.882 174.900 0.059 0.000 0.998 108 G CA 1.044 46.176 45.100 0.054 0.000 0.651 108 G HN 1.810 nan 8.290 nan 0.000 0.489 109 G N 0.948 109.769 108.800 0.035 0.000 2.440 109 G HA2 0.162 4.123 3.960 0.003 0.000 0.218 109 G HA3 0.162 4.123 3.960 0.003 0.000 0.218 109 G C 1.752 176.685 174.900 0.055 0.000 1.154 109 G CA 1.873 47.001 45.100 0.046 0.000 0.767 109 G HN 1.505 nan 8.290 nan 0.000 0.552 110 G N 0.121 108.948 108.800 0.046 0.000 2.598 110 G HA2 0.084 4.045 3.960 0.003 0.000 0.215 110 G HA3 0.084 4.045 3.960 0.003 0.000 0.215 110 G C 1.459 176.386 174.900 0.046 0.000 1.131 110 G CA 0.367 45.493 45.100 0.044 0.000 0.785 110 G HN 0.455 nan 8.290 nan 0.000 0.539 111 L N 0.468 121.724 121.223 0.054 0.000 2.693 111 L HA 0.194 4.536 4.340 0.003 0.000 0.235 111 L C 1.780 178.691 176.870 0.068 0.000 1.127 111 L CA 0.834 55.708 54.840 0.058 0.000 0.914 111 L CB 0.486 42.582 42.059 0.060 0.000 1.193 111 L HN 0.229 nan 8.230 nan 0.000 0.502 112 T N -4.653 109.948 114.554 0.078 0.000 3.200 112 T HA 0.207 4.559 4.350 0.003 0.000 0.284 112 T C 0.341 175.095 174.700 0.091 0.000 1.009 112 T CA -0.430 61.725 62.100 0.092 0.000 0.907 112 T CB -0.095 68.843 68.868 0.115 0.000 1.120 112 T HN 0.104 nan 8.240 nan 0.000 0.534 113 E N 3.376 123.620 120.200 0.074 0.000 2.238 113 E HA 0.222 4.573 4.350 0.003 0.000 0.264 113 E C 0.175 176.812 176.600 0.062 0.000 1.136 113 E CA -0.245 56.196 56.400 0.067 0.000 0.929 113 E CB 0.324 30.054 29.700 0.049 0.000 1.010 113 E HN 0.575 nan 8.360 nan 0.000 0.440 114 I N 0.431 121.046 120.570 0.076 0.000 2.465 114 I HA 0.393 4.565 4.170 0.003 0.000 0.291 114 I C -0.417 175.735 176.117 0.058 0.000 1.014 114 I CA -0.930 60.411 61.300 0.069 0.000 1.093 114 I CB 1.311 39.362 38.000 0.086 0.000 1.267 114 I HN 0.221 nan 8.210 nan 0.000 0.431 115 N N 5.828 124.552 118.700 0.039 0.000 2.434 115 N HA 0.441 5.183 4.740 0.003 0.000 0.266 115 N C -2.646 172.891 175.510 0.044 0.000 1.223 115 N CA -1.122 51.943 53.050 0.024 0.000 0.972 115 N CB 0.284 38.779 38.487 0.014 0.000 1.207 115 N HN 0.443 nan 8.380 nan 0.000 0.525 116 P HA 0.027 nan 4.420 nan 0.000 0.264 116 P C 0.550 177.875 177.300 0.042 0.000 1.183 116 P CA 1.016 64.148 63.100 0.054 0.000 0.763 116 P CB 0.441 32.167 31.700 0.043 0.000 0.807 117 G N 1.469 110.296 108.800 0.045 0.000 2.176 117 G HA2 -0.193 3.769 3.960 0.003 0.000 0.232 117 G HA3 -0.193 3.769 3.960 0.003 0.000 0.232 117 G C -0.043 174.880 174.900 0.038 0.000 0.986 117 G CA -0.300 44.822 45.100 0.037 0.000 0.643 117 G HN 0.542 nan 8.290 nan 0.000 0.522 118 E N -0.043 120.185 120.200 0.046 0.000 2.263 118 E HA 0.651 5.003 4.350 0.003 0.000 0.264 118 E C -0.043 176.590 176.600 0.055 0.000 0.923 118 E CA -0.810 55.618 56.400 0.046 0.000 0.802 118 E CB 1.687 31.413 29.700 0.045 0.000 1.228 118 E HN 0.473 nan 8.360 nan 0.000 0.417 119 K N -0.378 120.054 120.400 0.052 0.000 2.480 119 K HA 0.719 5.041 4.320 0.003 0.000 0.258 119 K C -1.082 175.553 176.600 0.059 0.000 0.990 119 K CA -0.721 55.601 56.287 0.059 0.000 0.857 119 K CB 2.453 34.984 32.500 0.052 0.000 1.384 119 K HN 0.403 nan 8.250 nan 0.000 0.446 120 T N 0.529 115.124 114.554 0.068 0.000 2.853 120 T HA 0.574 4.926 4.350 0.003 0.000 0.311 120 T C -1.909 172.834 174.700 0.071 0.000 1.307 120 T CA -0.696 61.444 62.100 0.067 0.000 1.019 120 T CB 1.069 69.984 68.868 0.077 0.000 1.264 120 T HN 0.476 nan 8.240 nan 0.000 0.497 121 I N 3.605 124.213 120.570 0.063 0.000 2.439 121 I HA 0.579 4.751 4.170 0.003 0.000 0.285 121 I C -0.910 175.248 176.117 0.070 0.000 1.021 121 I CA -0.523 60.814 61.300 0.062 0.000 1.091 121 I CB 1.591 39.613 38.000 0.037 0.000 1.242 121 I HN 0.488 nan 8.210 nan 0.000 0.439 122 L N 7.018 128.299 121.223 0.096 0.000 2.329 122 L HA 0.701 5.043 4.340 0.003 0.000 0.279 122 L C -0.503 176.424 176.870 0.094 0.000 1.014 122 L CA -0.228 54.681 54.840 0.115 0.000 0.814 122 L CB 1.235 43.402 42.059 0.180 0.000 1.257 122 L HN 0.644 nan 8.230 nan 0.000 0.424 123 R N 4.450 125.004 120.500 0.090 0.000 2.621 123 R HA 0.689 5.031 4.340 0.003 0.000 0.292 123 R C -1.920 174.471 176.300 0.151 0.000 0.969 123 R CA -0.575 55.553 56.100 0.048 0.000 0.887 123 R CB 1.449 31.757 30.300 0.014 0.000 1.180 123 R HN 0.676 nan 8.270 nan 0.000 0.450 124 F N 0.559 120.490 119.950 -0.031 0.000 2.641 124 F HA 0.453 4.982 4.527 0.003 0.000 0.308 124 F C -1.491 174.257 175.800 -0.086 0.000 1.105 124 F CA -1.183 56.785 58.000 -0.054 0.000 0.964 124 F CB 1.330 40.230 39.000 -0.168 0.000 1.294 124 F HN 0.313 nan 8.300 nan 0.000 0.442 125 K N 2.561 122.949 120.400 -0.019 0.000 2.276 125 K HA 0.672 4.994 4.320 0.003 0.000 0.285 125 K C -0.264 176.227 176.600 -0.182 0.000 1.062 125 K CA -0.424 55.600 56.287 -0.439 0.000 0.918 125 K CB 1.181 33.380 32.500 -0.502 0.000 1.055 125 K HN 0.936 nan 8.250 nan 0.000 0.477 126 A N 4.070 126.708 122.820 -0.303 0.000 2.990 126 A HA 0.054 4.376 4.320 0.003 0.000 0.282 126 A C 1.110 178.633 177.584 -0.101 0.000 1.688 126 A CA -0.246 51.722 52.037 -0.115 0.000 1.391 126 A CB -0.689 18.218 19.000 -0.155 0.000 1.112 126 A HN 0.929 nan 8.150 nan 0.000 0.588 127 T N -1.218 113.291 114.554 -0.075 0.000 3.035 127 T HA 0.044 4.396 4.350 0.003 0.000 0.268 127 T C 0.639 175.344 174.700 0.009 0.000 1.109 127 T CA 0.954 63.026 62.100 -0.048 0.000 1.119 127 T CB -0.223 68.623 68.868 -0.038 0.000 0.900 127 T HN 0.528 nan 8.240 nan 0.000 0.503 128 K N 2.569 122.987 120.400 0.031 0.000 2.345 128 K HA 0.450 4.772 4.320 0.003 0.000 0.255 128 K C -2.998 173.746 176.600 0.241 0.000 0.934 128 K CA -2.505 53.866 56.287 0.139 0.000 0.801 128 K CB 2.182 34.810 32.500 0.213 0.000 1.137 128 K HN 0.084 nan 8.250 nan 0.000 0.424 129 P HA 0.278 nan 4.420 nan 0.000 0.280 129 P C -0.209 177.120 177.300 0.049 0.000 1.244 129 P CA 0.036 63.286 63.100 0.250 0.000 0.784 129 P CB 1.482 33.350 31.700 0.281 0.000 0.913 130 G N 1.081 109.772 108.800 -0.182 0.000 2.368 130 G HA2 0.285 4.246 3.960 0.003 0.000 0.302 130 G HA3 0.285 4.246 3.960 0.003 0.000 0.302 130 G C -1.077 173.451 174.900 -0.620 0.000 1.329 130 G CA -0.374 44.026 45.100 -1.167 0.000 0.935 130 G HN 0.495 nan 8.290 nan 0.000 0.590 131 V N -1.978 117.481 119.914 -0.758 0.000 2.539 131 V HA 0.923 5.045 4.120 0.003 0.000 0.292 131 V C -0.412 175.448 176.094 -0.389 0.000 1.045 131 V CA -0.876 61.248 62.300 -0.293 0.000 0.945 131 V CB 0.895 32.605 31.823 -0.187 0.000 0.993 131 V HN 0.799 nan 8.190 nan 0.000 0.464 132 F N 1.478 121.390 119.950 -0.063 0.000 2.588 132 F HA 0.658 5.187 4.527 0.003 0.000 0.310 132 F C 0.031 175.818 175.800 -0.023 0.000 1.082 132 F CA -1.018 56.987 58.000 0.008 0.000 0.929 132 F CB 2.276 41.320 39.000 0.073 0.000 1.254 132 F HN 0.409 nan 8.300 nan 0.000 0.455 133 V N 2.417 122.403 119.914 0.119 0.000 2.775 133 V HA 0.214 4.336 4.120 0.003 0.000 0.299 133 V C -0.870 175.084 176.094 -0.233 0.000 1.062 133 V CA -0.318 61.892 62.300 -0.150 0.000 1.063 133 V CB 1.020 32.677 31.823 -0.278 0.000 0.994 133 V HN 0.638 nan 8.190 nan 0.000 0.483 134 Y N 2.494 122.616 120.300 -0.296 0.000 2.512 134 Y HA 0.878 5.430 4.550 0.003 0.000 0.348 134 Y C -0.628 175.092 175.900 -0.300 0.000 0.990 134 Y CA -1.416 56.390 58.100 -0.490 0.000 1.033 134 Y CB 1.422 39.402 38.460 -0.800 0.000 1.259 134 Y HN 0.864 nan 8.280 nan 0.000 0.461 135 H N 0.085 119.133 119.070 -0.037 0.000 3.003 135 H HA 0.510 5.067 4.556 0.003 0.000 0.327 135 H C -1.453 174.031 175.328 0.261 0.000 1.353 135 H CA -1.516 54.619 56.048 0.145 0.000 1.142 135 H CB 0.747 30.519 29.762 0.017 0.000 1.864 135 H HN 1.134 nan 8.280 nan 0.000 0.529 136 C N 1.601 121.200 119.300 0.499 0.000 2.657 136 C HA 0.789 5.251 4.460 0.003 0.000 0.404 136 C C 0.729 175.928 174.990 0.348 0.000 1.291 136 C CA 0.666 59.885 59.018 0.334 0.000 2.218 136 C CB -0.791 27.041 27.740 0.154 0.000 2.687 136 C HN 1.061 nan 8.230 nan 0.000 0.634 137 A N 6.050 129.011 122.820 0.236 0.000 3.399 137 A HA 0.434 4.756 4.320 0.003 0.000 0.262 137 A C -2.777 174.899 177.584 0.153 0.000 1.145 137 A CA -0.547 51.628 52.037 0.230 0.000 0.916 137 A CB 0.264 19.416 19.000 0.254 0.000 1.360 137 A HN 0.783 nan 8.150 nan 0.000 0.628 138 P HA 0.343 nan 4.420 nan 0.000 0.276 138 P C -2.812 174.548 177.300 0.099 0.000 1.253 138 P CA -1.161 61.997 63.100 0.098 0.000 0.766 138 P CB 0.354 32.099 31.700 0.076 0.000 0.845 139 P HA -0.019 nan 4.420 nan 0.000 0.261 139 P C 1.215 178.552 177.300 0.061 0.000 1.173 139 P CA 1.567 64.707 63.100 0.067 0.000 0.760 139 P CB -0.173 31.556 31.700 0.048 0.000 0.783 140 G N 3.170 112.010 108.800 0.067 0.000 2.284 140 G HA2 -0.270 3.692 3.960 0.003 0.000 0.230 140 G HA3 -0.270 3.692 3.960 0.003 0.000 0.230 140 G C 0.338 175.299 174.900 0.102 0.000 1.021 140 G CA 0.386 45.521 45.100 0.058 0.000 0.619 140 G HN 0.624 nan 8.290 nan 0.000 0.510 141 M N -0.177 119.515 119.600 0.153 0.000 3.320 141 M HA 0.658 5.140 4.480 0.003 0.000 0.414 141 M C 0.972 177.438 176.300 0.276 0.000 1.553 141 M CA -0.445 55.021 55.300 0.276 0.000 0.742 141 M CB 0.748 33.575 32.600 0.379 0.000 1.434 141 M HN -0.058 nan 8.290 nan 0.000 0.505 142 V N 1.733 121.759 119.914 0.187 0.000 2.261 142 V HA -0.098 4.024 4.120 0.003 0.000 0.246 142 V C -0.186 175.989 176.094 0.135 0.000 1.047 142 V CA 2.244 64.643 62.300 0.163 0.000 1.015 142 V CB -1.739 30.167 31.823 0.138 0.000 0.642 142 V HN 0.478 nan 8.190 nan 0.000 0.446 143 P HA -0.204 nan 4.420 nan 0.000 0.217 143 P C 1.482 178.855 177.300 0.122 0.000 1.150 143 P CA 1.719 64.856 63.100 0.060 0.000 0.832 143 P CB -0.168 31.539 31.700 0.012 0.000 0.787 144 W N 1.847 123.142 121.300 -0.008 0.000 2.335 144 W HA -0.109 4.553 4.660 0.003 0.000 0.311 144 W C 2.517 179.069 176.519 0.055 0.000 1.213 144 W CA 2.433 59.776 57.345 -0.003 0.000 1.274 144 W CB -1.227 28.268 29.460 0.058 0.000 1.148 144 W HN -0.033 nan 8.180 nan 0.000 0.498 145 A N -0.288 122.548 122.820 0.027 0.000 1.902 145 A HA -0.174 4.148 4.320 0.003 0.000 0.217 145 A C 2.094 179.620 177.584 -0.097 0.000 1.181 145 A CA 2.554 54.505 52.037 -0.144 0.000 0.623 145 A CB -1.218 17.796 19.000 0.024 0.000 0.818 145 A HN 0.168 nan 8.150 nan 0.000 0.443 146 V N 0.387 120.291 119.914 -0.016 0.000 2.295 146 V HA -0.221 3.900 4.120 0.003 0.000 0.246 146 V C 2.547 178.611 176.094 -0.050 0.000 1.049 146 V CA 1.986 64.266 62.300 -0.032 0.000 1.024 146 V CB -0.919 30.848 31.823 -0.093 0.000 0.648 146 V HN 0.615 nan 8.190 nan 0.000 0.447 147 V N -2.746 117.158 119.914 -0.016 0.000 3.510 147 V HA 0.062 4.184 4.120 0.003 0.000 0.270 147 V C 1.607 177.757 176.094 0.093 0.000 1.201 147 V CA 1.463 63.793 62.300 0.050 0.000 1.166 147 V CB -0.330 31.603 31.823 0.183 0.000 0.825 147 V HN 0.411 nan 8.190 nan 0.000 0.484 148 S N 0.709 116.397 115.700 -0.020 0.000 2.597 148 S HA 0.489 4.961 4.470 0.003 0.000 0.224 148 S C 1.578 176.230 174.600 0.088 0.000 0.955 148 S CA 0.623 58.829 58.200 0.010 0.000 0.933 148 S CB 0.269 63.273 63.200 -0.327 0.000 0.788 148 S HN 1.280 nan 8.310 nan 0.000 0.488 149 G N 1.631 110.441 108.800 0.017 0.000 2.157 149 G HA2 -0.263 3.699 3.960 0.003 0.000 0.239 149 G HA3 -0.263 3.699 3.960 0.003 0.000 0.239 149 G C 0.203 175.092 174.900 -0.019 0.000 0.982 149 G CA 0.095 45.189 45.100 -0.010 0.000 0.650 149 G HN 0.492 nan 8.290 nan 0.000 0.527 150 M N 1.694 121.265 119.600 -0.049 0.000 3.422 150 M HA 0.433 4.915 4.480 0.003 0.000 0.248 150 M C 0.287 176.720 176.300 0.222 0.000 1.433 150 M CA 0.144 55.409 55.300 -0.057 0.000 1.592 150 M CB -0.625 31.822 32.600 -0.255 0.000 1.078 150 M HN 0.577 nan 8.290 nan 0.000 0.578 151 N N 0.225 119.062 118.700 0.227 0.000 2.823 151 N HA 0.889 5.631 4.740 0.003 0.000 0.251 151 N C -0.780 174.595 175.510 -0.225 0.000 1.392 151 N CA -0.883 52.211 53.050 0.073 0.000 0.864 151 N CB 1.420 39.902 38.487 -0.008 0.000 1.481 151 N HN 0.202 nan 8.380 nan 0.000 0.508 152 G N -0.814 107.463 108.800 -0.872 0.000 2.694 152 G HA2 0.888 4.850 3.960 0.003 0.000 0.246 152 G HA3 0.888 4.850 3.960 0.003 0.000 0.246 152 G C -1.784 172.534 174.900 -0.971 0.000 1.205 152 G CA -0.278 44.252 45.100 -0.950 0.000 0.891 152 G HN 1.125 nan 8.290 nan 0.000 0.515 153 A N -0.841 121.513 122.820 -0.777 0.000 2.610 153 A HA 0.763 5.084 4.320 0.003 0.000 0.291 153 A C -1.193 176.350 177.584 -0.068 0.000 1.086 153 A CA -0.270 51.565 52.037 -0.337 0.000 0.677 153 A CB 1.423 20.197 19.000 -0.376 0.000 1.278 153 A HN 1.925 nan 8.150 nan 0.000 0.414 154 I N -1.526 119.094 120.570 0.083 0.000 3.002 154 I HA 0.835 5.007 4.170 0.003 0.000 0.310 154 I C -0.923 175.222 176.117 0.046 0.000 1.087 154 I CA -1.282 60.059 61.300 0.069 0.000 1.017 154 I CB 1.993 40.099 38.000 0.176 0.000 1.226 154 I HN 0.918 nan 8.210 nan 0.000 0.443 155 M N 4.214 123.812 119.600 -0.003 0.000 2.190 155 M HA 0.547 5.029 4.480 0.003 0.000 0.312 155 M C -1.906 174.424 176.300 0.050 0.000 0.990 155 M CA -0.616 54.698 55.300 0.024 0.000 0.927 155 M CB 1.725 34.293 32.600 -0.054 0.000 1.571 155 M HN 0.479 nan 8.290 nan 0.000 0.427 156 V N 6.799 126.802 119.914 0.148 0.000 2.277 156 V HA 0.347 4.469 4.120 0.003 0.000 0.269 156 V C -0.090 176.116 176.094 0.186 0.000 1.036 156 V CA -0.552 61.818 62.300 0.118 0.000 0.821 156 V CB 0.791 32.712 31.823 0.163 0.000 1.052 156 V HN 0.830 nan 8.190 nan 0.000 0.462 157 L N 6.953 128.183 121.223 0.011 0.000 2.417 157 L HA 0.384 4.726 4.340 0.003 0.000 0.268 157 L C -2.137 174.798 176.870 0.109 0.000 1.158 157 L CA -1.603 53.246 54.840 0.015 0.000 0.819 157 L CB 1.070 43.002 42.059 -0.212 0.000 1.112 157 L HN 0.358 nan 8.230 nan 0.000 0.458 158 P HA 0.098 nan 4.420 nan 0.000 0.269 158 P C 0.016 177.442 177.300 0.209 0.000 1.209 158 P CA -0.198 62.990 63.100 0.146 0.000 0.776 158 P CB 0.525 32.284 31.700 0.099 0.000 0.876 159 R N 1.734 122.338 120.500 0.174 0.000 2.170 159 R HA -0.148 4.194 4.340 0.003 0.000 0.242 159 R C 0.715 177.056 176.300 0.068 0.000 1.145 159 R CA 1.202 57.373 56.100 0.118 0.000 0.984 159 R CB -0.170 30.154 30.300 0.040 0.000 0.869 159 R HN 0.547 nan 8.270 nan 0.000 0.455 160 E N 0.180 120.441 120.200 0.101 0.000 2.437 160 E HA 0.167 4.519 4.350 0.003 0.000 0.195 160 E C 0.623 177.281 176.600 0.096 0.000 1.029 160 E CA 0.229 56.694 56.400 0.108 0.000 0.948 160 E CB 0.512 30.304 29.700 0.154 0.000 1.082 160 E HN 0.421 nan 8.360 nan 0.000 0.456 161 G N 0.834 109.656 108.800 0.037 0.000 2.782 161 G HA2 -0.271 3.691 3.960 0.003 0.000 0.228 161 G HA3 -0.271 3.691 3.960 0.003 0.000 0.228 161 G C -0.299 174.440 174.900 -0.268 0.000 1.372 161 G CA -0.599 44.431 45.100 -0.118 0.000 0.862 161 G HN 0.179 nan 8.290 nan 0.000 0.547 162 L N 0.367 121.346 121.223 -0.408 0.000 2.418 162 L HA 0.696 5.038 4.340 0.003 0.000 0.265 162 L C 0.655 177.176 176.870 -0.581 0.000 1.143 162 L CA -0.551 54.011 54.840 -0.462 0.000 0.809 162 L CB 1.132 42.929 42.059 -0.435 0.000 1.124 162 L HN 0.722 nan 8.230 nan 0.000 0.456 163 H N -1.426 117.600 119.070 -0.072 0.000 2.980 163 H HA 0.299 4.857 4.556 0.003 0.000 0.367 163 H C -0.979 174.327 175.328 -0.038 0.000 1.206 163 H CA -0.960 55.046 56.048 -0.070 0.000 1.126 163 H CB 1.444 31.182 29.762 -0.041 0.000 1.838 163 H HN 0.628 nan 8.280 nan 0.000 0.552 164 D N -0.033 120.328 120.400 -0.065 0.000 2.478 164 D HA 0.128 4.770 4.640 0.003 0.000 0.274 164 D C 1.584 177.883 176.300 -0.002 0.000 1.234 164 D CA -0.276 53.618 54.000 -0.177 0.000 1.069 164 D CB 0.036 40.632 40.800 -0.340 0.000 1.113 164 D HN 0.653 nan 8.370 nan 0.000 0.571 165 G N -1.010 107.791 108.800 0.001 0.000 2.470 165 G HA2 -0.253 3.709 3.960 0.003 0.000 0.220 165 G HA3 -0.253 3.709 3.960 0.003 0.000 0.220 165 G C 1.048 175.960 174.900 0.021 0.000 1.121 165 G CA 0.547 45.662 45.100 0.025 0.000 0.766 165 G HN 0.534 nan 8.290 nan 0.000 0.553 166 K N -0.300 120.107 120.400 0.012 0.000 2.374 166 K HA 0.362 4.684 4.320 0.003 0.000 0.196 166 K C 1.529 178.128 176.600 -0.001 0.000 1.023 166 K CA 0.384 56.674 56.287 0.005 0.000 1.103 166 K CB 0.542 33.044 32.500 0.004 0.000 0.848 166 K HN 0.247 nan 8.250 nan 0.000 0.528 167 G N 1.522 110.327 108.800 0.009 0.000 2.176 167 G HA2 -0.227 3.735 3.960 0.003 0.000 0.253 167 G HA3 -0.227 3.735 3.960 0.003 0.000 0.253 167 G C -0.179 174.762 174.900 0.068 0.000 0.979 167 G CA -0.257 44.839 45.100 -0.006 0.000 0.641 167 G HN 0.069 nan 8.290 nan 0.000 0.530 168 K N 1.033 121.459 120.400 0.042 0.000 2.270 168 K HA 0.637 4.959 4.320 0.003 0.000 0.276 168 K C 0.866 177.475 176.600 0.014 0.000 1.023 168 K CA 0.368 56.671 56.287 0.027 0.000 0.955 168 K CB 1.182 33.661 32.500 -0.034 0.000 0.975 168 K HN 0.700 nan 8.250 nan 0.000 0.471 169 A N 3.514 126.330 122.820 -0.006 0.000 2.445 169 A HA 0.284 4.606 4.320 0.003 0.000 0.242 169 A C -0.135 177.274 177.584 -0.291 0.000 1.075 169 A CA -0.099 51.802 52.037 -0.228 0.000 0.777 169 A CB -0.007 18.880 19.000 -0.188 0.000 1.013 169 A HN 0.639 nan 8.150 nan 0.000 0.493 170 L N 2.588 123.583 121.223 -0.381 0.000 2.388 170 L HA 0.336 4.678 4.340 0.003 0.000 0.267 170 L C -0.486 176.324 176.870 -0.101 0.000 0.995 170 L CA -0.180 54.405 54.840 -0.426 0.000 0.864 170 L CB 1.893 43.500 42.059 -0.754 0.000 1.216 170 L HN 0.708 nan 8.230 nan 0.000 0.430 171 T N 1.522 116.113 114.554 0.063 0.000 2.770 171 T HA 0.444 4.796 4.350 0.003 0.000 0.283 171 T C -0.493 174.345 174.700 0.230 0.000 0.988 171 T CA -0.408 61.711 62.100 0.032 0.000 0.957 171 T CB 0.540 69.357 68.868 -0.085 0.000 0.930 171 T HN 0.275 nan 8.240 nan 0.000 0.443 172 Y N 0.684 121.099 120.300 0.192 0.000 2.307 172 Y HA 0.516 5.067 4.550 0.003 0.000 0.324 172 Y C 0.744 176.616 175.900 -0.047 0.000 1.238 172 Y CA -1.211 56.864 58.100 -0.042 0.000 1.280 172 Y CB 0.554 38.917 38.460 -0.161 0.000 1.248 172 Y HN 0.417 nan 8.280 nan 0.000 0.508 173 D N 1.011 121.477 120.400 0.111 0.000 2.271 173 D HA 0.055 4.697 4.640 0.003 0.000 0.206 173 D C -0.133 176.227 176.300 0.101 0.000 0.967 173 D CA 1.048 55.086 54.000 0.062 0.000 0.867 173 D CB 0.343 41.164 40.800 0.036 0.000 0.960 173 D HN 0.596 nan 8.370 nan 0.000 0.509 174 K N -0.034 120.445 120.400 0.132 0.000 2.536 174 K HA 0.584 4.906 4.320 0.003 0.000 0.269 174 K C -1.024 175.515 176.600 -0.100 0.000 0.965 174 K CA -0.703 55.593 56.287 0.015 0.000 0.860 174 K CB 3.208 35.656 32.500 -0.086 0.000 1.423 174 K HN -0.133 nan 8.250 nan 0.000 0.438 175 I N 1.038 121.446 120.570 -0.269 0.000 2.686 175 I HA 0.476 4.648 4.170 0.003 0.000 0.295 175 I C -1.880 173.990 176.117 -0.412 0.000 1.114 175 I CA -0.726 60.357 61.300 -0.362 0.000 1.038 175 I CB 1.472 39.224 38.000 -0.414 0.000 1.238 175 I HN 0.581 nan 8.210 nan 0.000 0.420 176 Y N 5.875 126.136 120.300 -0.065 0.000 2.512 176 Y HA 0.451 5.003 4.550 0.003 0.000 0.348 176 Y C -1.219 174.666 175.900 -0.023 0.000 0.990 176 Y CA -0.569 57.479 58.100 -0.086 0.000 1.033 176 Y CB 1.874 40.247 38.460 -0.145 0.000 1.259 176 Y HN 0.432 nan 8.280 nan 0.000 0.461 177 Y N 2.320 122.613 120.300 -0.011 0.000 2.345 177 Y HA 0.670 5.222 4.550 0.003 0.000 0.331 177 Y C -1.540 174.266 175.900 -0.158 0.000 0.959 177 Y CA -1.882 56.174 58.100 -0.074 0.000 1.204 177 Y CB 0.877 39.302 38.460 -0.059 0.000 1.135 177 Y HN 0.352 nan 8.280 nan 0.000 0.477 178 V N 6.640 126.272 119.914 -0.470 0.000 2.311 178 V HA 0.525 4.647 4.120 0.003 0.000 0.275 178 V C 0.556 176.086 176.094 -0.940 0.000 1.022 178 V CA -0.425 61.417 62.300 -0.764 0.000 0.830 178 V CB 0.980 32.315 31.823 -0.813 0.000 1.012 178 V HN 0.993 nan 8.190 nan 0.000 0.452 179 G N 3.571 111.784 108.800 -0.978 0.000 2.325 179 G HA2 0.519 4.481 3.960 0.003 0.000 0.298 179 G HA3 0.519 4.481 3.960 0.003 0.000 0.298 179 G C -0.500 174.222 174.900 -0.296 0.000 1.134 179 G CA -0.296 44.423 45.100 -0.634 0.000 0.876 179 G HN 0.699 nan 8.290 nan 0.000 0.452 180 E N 1.291 121.415 120.200 -0.126 0.000 2.175 180 E HA 0.428 4.779 4.350 0.003 0.000 0.278 180 E C -0.796 175.769 176.600 -0.059 0.000 0.969 180 E CA -0.696 55.752 56.400 0.080 0.000 0.796 180 E CB 1.295 31.191 29.700 0.326 0.000 1.104 180 E HN 0.346 nan 8.360 nan 0.000 0.395 181 Q N 3.497 123.199 119.800 -0.163 0.000 2.321 181 Q HA 0.206 4.548 4.340 0.003 0.000 0.270 181 Q C -1.786 173.941 176.000 -0.455 0.000 1.032 181 Q CA -0.820 54.755 55.803 -0.380 0.000 0.784 181 Q CB 1.313 29.662 28.738 -0.649 0.000 1.264 181 Q HN 0.525 nan 8.270 nan 0.000 0.448 182 D N 3.483 123.669 120.400 -0.356 0.000 2.280 182 D HA 0.275 4.917 4.640 0.003 0.000 0.243 182 D C -0.772 175.292 176.300 -0.393 0.000 1.129 182 D CA -0.128 53.682 54.000 -0.316 0.000 0.848 182 D CB 0.391 41.114 40.800 -0.127 0.000 1.107 182 D HN 0.211 nan 8.370 nan 0.000 0.471 183 F N 1.125 120.900 119.950 -0.291 0.000 2.458 183 F HA 0.368 4.897 4.527 0.003 0.000 0.330 183 F C -0.401 175.137 175.800 -0.435 0.000 1.082 183 F CA -1.048 56.831 58.000 -0.202 0.000 0.995 183 F CB 1.461 40.346 39.000 -0.192 0.000 1.170 183 F HN 0.190 nan 8.300 nan 0.000 0.478 184 Y N 1.696 122.161 120.300 0.275 0.000 2.749 184 Y HA 0.493 5.045 4.550 0.003 0.000 0.343 184 Y C -0.646 175.366 175.900 0.187 0.000 1.015 184 Y CA -0.991 57.228 58.100 0.199 0.000 1.270 184 Y CB 1.005 39.548 38.460 0.140 0.000 1.097 184 Y HN 0.139 nan 8.280 nan 0.000 0.571 185 V N 4.798 124.875 119.914 0.272 0.000 2.407 185 V HA 0.374 4.496 4.120 0.003 0.000 0.278 185 V C -2.135 174.195 176.094 0.393 0.000 1.037 185 V CA -2.321 60.134 62.300 0.258 0.000 0.900 185 V CB 1.358 33.203 31.823 0.036 0.000 0.983 185 V HN 0.422 nan 8.190 nan 0.000 0.459 186 P HA 0.303 nan 4.420 nan 0.000 0.269 186 P C -0.468 176.998 177.300 0.276 0.000 1.209 186 P CA -0.067 63.215 63.100 0.303 0.000 0.776 186 P CB 0.577 32.487 31.700 0.350 0.000 0.876 187 R N 1.252 121.832 120.500 0.133 0.000 2.807 187 R HA 0.357 4.699 4.340 0.003 0.000 0.276 187 R C -0.312 175.986 176.300 -0.004 0.000 0.979 187 R CA -0.853 55.243 56.100 -0.006 0.000 0.928 187 R CB 1.371 31.579 30.300 -0.153 0.000 1.191 187 R HN 0.501 nan 8.270 nan 0.000 0.471 188 D N -0.329 120.048 120.400 -0.038 0.000 2.433 188 D HA -0.043 4.599 4.640 0.003 0.000 0.255 188 D C 0.705 176.983 176.300 -0.037 0.000 1.226 188 D CA -0.535 53.448 54.000 -0.027 0.000 1.015 188 D CB 0.459 41.237 40.800 -0.036 0.000 1.091 188 D HN 0.633 nan 8.370 nan 0.000 0.527 189 E N -0.819 119.365 120.200 -0.026 0.000 2.333 189 E HA -0.211 4.141 4.350 0.003 0.000 0.198 189 E C 0.612 177.190 176.600 -0.038 0.000 1.007 189 E CA 0.723 57.107 56.400 -0.026 0.000 0.845 189 E CB -0.446 29.244 29.700 -0.017 0.000 0.766 189 E HN 0.279 nan 8.360 nan 0.000 0.507 190 N N 0.376 119.048 118.700 -0.047 0.000 2.336 190 N HA 0.049 4.791 4.740 0.003 0.000 0.189 190 N C 0.952 176.415 175.510 -0.078 0.000 1.113 190 N CA 0.890 53.908 53.050 -0.052 0.000 0.858 190 N CB 1.180 39.640 38.487 -0.045 0.000 0.970 190 N HN 0.455 nan 8.380 nan 0.000 0.471 191 G N 0.707 109.445 108.800 -0.103 0.000 2.157 191 G HA2 -0.270 3.691 3.960 0.003 0.000 0.248 191 G HA3 -0.270 3.691 3.960 0.003 0.000 0.248 191 G C -0.093 174.649 174.900 -0.263 0.000 0.979 191 G CA -0.005 44.996 45.100 -0.166 0.000 0.650 191 G HN 0.219 nan 8.290 nan 0.000 0.529 192 K N 0.226 120.510 120.400 -0.194 0.000 2.205 192 K HA 0.586 4.908 4.320 0.003 0.000 0.279 192 K C 0.198 176.684 176.600 -0.190 0.000 1.027 192 K CA -0.625 55.549 56.287 -0.188 0.000 0.932 192 K CB 0.369 32.822 32.500 -0.078 0.000 1.032 192 K HN 0.282 nan 8.250 nan 0.000 0.466 193 Y N 1.917 122.227 120.300 0.016 0.000 2.620 193 Y HA -0.026 4.526 4.550 0.003 0.000 0.330 193 Y C 0.801 176.695 175.900 -0.010 0.000 1.186 193 Y CA 0.256 58.375 58.100 0.031 0.000 1.467 193 Y CB 0.506 38.996 38.460 0.050 0.000 1.262 193 Y HN 0.272 nan 8.280 nan 0.000 0.550 194 K N 3.854 124.335 120.400 0.135 0.000 2.098 194 K HA 0.393 4.715 4.320 0.003 0.000 0.257 194 K C -0.611 175.907 176.600 -0.137 0.000 0.999 194 K CA -0.836 55.406 56.287 -0.075 0.000 0.924 194 K CB 0.900 33.288 32.500 -0.185 0.000 1.028 194 K HN 0.507 nan 8.250 nan 0.000 0.466 195 K N 1.603 121.816 120.400 -0.311 0.000 2.318 195 K HA 0.395 4.717 4.320 0.003 0.000 0.249 195 K C -1.243 175.106 176.600 -0.418 0.000 0.942 195 K CA -0.787 55.386 56.287 -0.190 0.000 0.808 195 K CB 1.400 33.861 32.500 -0.065 0.000 1.189 195 K HN 0.393 nan 8.250 nan 0.000 0.428 196 Y N 0.101 120.501 120.300 0.167 0.000 2.536 196 Y HA 0.160 4.712 4.550 0.003 0.000 0.347 196 Y C 1.157 177.195 175.900 0.228 0.000 1.000 196 Y CA -0.785 57.414 58.100 0.165 0.000 1.051 196 Y CB 1.850 40.396 38.460 0.143 0.000 1.259 196 Y HN 0.637 nan 8.280 nan 0.000 0.468 197 E N 1.389 121.751 120.200 0.269 0.000 2.046 197 E HA 0.092 4.444 4.350 0.003 0.000 0.190 197 E C 0.085 176.784 176.600 0.165 0.000 0.982 197 E CA 1.004 57.521 56.400 0.195 0.000 0.800 197 E CB 0.173 29.942 29.700 0.114 0.000 0.756 197 E HN 0.545 nan 8.360 nan 0.000 0.449 198 A N 0.497 123.325 122.820 0.013 0.000 2.384 198 A HA 0.405 4.727 4.320 0.003 0.000 0.312 198 A C -2.168 175.127 177.584 -0.482 0.000 1.113 198 A CA -1.515 50.423 52.037 -0.165 0.000 0.779 198 A CB 0.898 19.876 19.000 -0.038 0.000 1.307 198 A HN -0.196 nan 8.150 nan 0.000 0.436 199 P HA -0.140 nan 4.420 nan 0.000 0.214 199 P C 1.668 179.021 177.300 0.087 0.000 1.163 199 P CA 2.286 65.226 63.100 -0.267 0.000 0.889 199 P CB 0.130 31.839 31.700 0.016 0.000 0.790 200 G N -0.283 108.573 108.800 0.093 0.000 2.462 200 G HA2 -0.256 3.706 3.960 0.003 0.000 0.220 200 G HA3 -0.256 3.706 3.960 0.003 0.000 0.220 200 G C 1.133 175.995 174.900 -0.063 0.000 1.121 200 G CA 0.893 46.012 45.100 0.032 0.000 0.758 200 G HN 0.191 nan 8.290 nan 0.000 0.559 201 D N 1.010 121.371 120.400 -0.065 0.000 2.182 201 D HA -0.046 4.595 4.640 0.003 0.000 0.201 201 D C 2.599 178.744 176.300 -0.259 0.000 0.986 201 D CA 1.202 55.176 54.000 -0.044 0.000 0.847 201 D CB -0.240 40.629 40.800 0.114 0.000 0.942 201 D HN 0.374 nan 8.370 nan 0.000 0.467 202 A N -0.547 121.943 122.820 -0.550 0.000 2.218 202 A HA -0.043 4.279 4.320 0.003 0.000 0.209 202 A C 1.803 179.124 177.584 -0.438 0.000 1.168 202 A CA -0.020 51.384 52.037 -1.055 0.000 0.804 202 A CB -0.538 17.822 19.000 -1.067 0.000 0.834 202 A HN 0.196 nan 8.150 nan 0.000 0.482 203 Y N 1.028 121.066 120.300 -0.437 0.000 2.053 203 Y HA -0.310 4.242 4.550 0.003 0.000 0.277 203 Y C 2.283 177.933 175.900 -0.417 0.000 1.159 203 Y CA 2.588 60.311 58.100 -0.629 0.000 1.125 203 Y CB -0.223 37.727 38.460 -0.851 0.000 0.969 203 Y HN 0.472 nan 8.280 nan 0.000 0.492 204 E N -0.385 119.756 120.200 -0.098 0.000 2.038 204 E HA -0.247 4.105 4.350 0.003 0.000 0.195 204 E C 1.860 178.385 176.600 -0.126 0.000 1.000 204 E CA 1.466 57.817 56.400 -0.081 0.000 0.803 204 E CB -0.195 29.504 29.700 -0.003 0.000 0.750 204 E HN 0.530 nan 8.360 nan 0.000 0.448 205 D N -0.345 120.006 120.400 -0.083 0.000 2.149 205 D HA -0.120 4.522 4.640 0.003 0.000 0.198 205 D C 1.937 178.222 176.300 -0.024 0.000 0.990 205 D CA 1.290 55.289 54.000 -0.002 0.000 0.839 205 D CB -0.400 40.473 40.800 0.122 0.000 0.948 205 D HN 0.127 nan 8.370 nan 0.000 0.460 206 T N 0.246 114.733 114.554 -0.112 0.000 2.770 206 T HA -0.061 4.290 4.350 0.003 0.000 0.263 206 T C 2.263 176.886 174.700 -0.128 0.000 1.039 206 T CA 0.565 62.635 62.100 -0.051 0.000 1.142 206 T CB -0.304 68.562 68.868 -0.003 0.000 0.868 206 T HN -0.033 nan 8.240 nan 0.000 0.435 207 V N 1.835 121.552 119.914 -0.329 0.000 2.392 207 V HA -0.202 3.920 4.120 0.003 0.000 0.249 207 V C 2.497 178.498 176.094 -0.155 0.000 1.059 207 V CA 1.676 63.789 62.300 -0.311 0.000 1.051 207 V CB -0.572 30.990 31.823 -0.435 0.000 0.658 207 V HN 0.463 nan 8.190 nan 0.000 0.455 208 K N 0.032 120.372 120.400 -0.100 0.000 2.032 208 K HA -0.171 4.151 4.320 0.003 0.000 0.209 208 K C 2.014 178.615 176.600 0.001 0.000 1.048 208 K CA 1.832 58.098 56.287 -0.036 0.000 0.927 208 K CB -0.178 32.318 32.500 -0.007 0.000 0.712 208 K HN 0.353 nan 8.250 nan 0.000 0.441 209 V N 1.422 121.361 119.914 0.041 0.000 2.358 209 V HA -0.256 3.866 4.120 0.003 0.000 0.246 209 V C 2.357 178.518 176.094 0.111 0.000 1.047 209 V CA 1.866 64.243 62.300 0.129 0.000 1.035 209 V CB -0.418 31.545 31.823 0.233 0.000 0.658 209 V HN 0.380 nan 8.190 nan 0.000 0.452 210 M N -0.523 119.029 119.600 -0.080 0.000 2.108 210 M HA -0.203 4.279 4.480 0.003 0.000 0.261 210 M C 2.380 178.554 176.300 -0.210 0.000 1.066 210 M CA 1.883 56.931 55.300 -0.420 0.000 1.107 210 M CB -0.524 31.793 32.600 -0.471 0.000 1.356 210 M HN 0.157 nan 8.290 nan 0.000 0.406 211 R N -0.162 120.274 120.500 -0.107 0.000 2.193 211 R HA -0.110 4.232 4.340 0.003 0.000 0.229 211 R C 2.154 178.450 176.300 -0.006 0.000 1.110 211 R CA 1.725 57.792 56.100 -0.054 0.000 0.988 211 R CB -0.689 29.587 30.300 -0.040 0.000 0.871 211 R HN 0.551 nan 8.270 nan 0.000 0.458 212 T N -1.731 112.842 114.554 0.030 0.000 3.118 212 T HA 0.057 4.409 4.350 0.003 0.000 0.260 212 T C 1.107 175.858 174.700 0.085 0.000 1.139 212 T CA 0.213 62.349 62.100 0.061 0.000 1.085 212 T CB -0.154 68.768 68.868 0.089 0.000 0.934 212 T HN 0.294 nan 8.240 nan 0.000 0.518 213 L N 0.239 121.518 121.223 0.093 0.000 4.179 213 L HA -0.145 4.197 4.340 0.003 0.000 0.418 213 L C -0.468 176.532 176.870 0.217 0.000 1.168 213 L CA 0.630 55.550 54.840 0.134 0.000 0.972 213 L CB -2.805 39.298 42.059 0.073 0.000 2.005 213 L HN 0.394 nan 8.230 nan 0.000 0.935 214 T N 0.714 115.430 114.554 0.270 0.000 2.864 214 T HA 0.429 4.781 4.350 0.003 0.000 0.310 214 T C -2.164 172.620 174.700 0.140 0.000 1.040 214 T CA -1.002 61.203 62.100 0.175 0.000 0.977 214 T CB 1.983 70.913 68.868 0.103 0.000 0.976 214 T HN -0.015 nan 8.240 nan 0.000 0.459 215 P HA 0.152 nan 4.420 nan 0.000 0.271 215 P C 0.988 178.164 177.300 -0.206 0.000 1.218 215 P CA -0.280 62.500 63.100 -0.533 0.000 0.780 215 P CB 0.883 32.228 31.700 -0.592 0.000 0.901 216 T N -1.172 113.306 114.554 -0.126 0.000 3.035 216 T HA 0.033 4.385 4.350 0.003 0.000 0.259 216 T C 0.238 174.814 174.700 -0.207 0.000 1.078 216 T CA 0.827 62.923 62.100 -0.007 0.000 1.132 216 T CB -0.502 68.519 68.868 0.254 0.000 0.900 216 T HN 0.517 nan 8.240 nan 0.000 0.480 217 H N -0.751 118.240 119.070 -0.132 0.000 2.930 217 H HA 0.707 5.264 4.556 0.003 0.000 0.371 217 H C -1.513 173.722 175.328 -0.156 0.000 1.169 217 H CA -0.906 55.077 56.048 -0.109 0.000 1.157 217 H CB 2.245 31.982 29.762 -0.041 0.000 1.789 217 H HN 0.016 nan 8.280 nan 0.000 0.547 218 V N 3.103 122.973 119.914 -0.073 0.000 2.447 218 V HA 0.518 4.640 4.120 0.003 0.000 0.292 218 V C -0.523 175.414 176.094 -0.261 0.000 1.021 218 V CA -0.751 61.438 62.300 -0.184 0.000 0.850 218 V CB 1.288 32.987 31.823 -0.207 0.000 1.005 218 V HN 0.692 nan 8.190 nan 0.000 0.426 219 V N 1.128 120.896 119.914 -0.245 0.000 3.102 219 V HA 0.795 4.917 4.120 0.003 0.000 0.312 219 V C -1.241 174.737 176.094 -0.193 0.000 1.135 219 V CA -0.862 61.267 62.300 -0.285 0.000 1.022 219 V CB 2.551 34.330 31.823 -0.073 0.000 1.056 219 V HN 0.405 nan 8.190 nan 0.000 0.436 220 F N 0.989 120.858 119.950 -0.135 0.000 2.450 220 F HA 0.575 5.104 4.527 0.003 0.000 0.332 220 F C 1.193 176.890 175.800 -0.173 0.000 1.093 220 F CA -0.879 57.010 58.000 -0.185 0.000 1.003 220 F CB 0.690 39.582 39.000 -0.181 0.000 1.151 220 F HN 0.922 nan 8.300 nan 0.000 0.474 221 N N 1.421 120.113 118.700 -0.014 0.000 2.721 221 N HA -0.241 4.501 4.740 0.003 0.000 0.249 221 N C 1.038 176.541 175.510 -0.012 0.000 1.072 221 N CA 0.596 53.606 53.050 -0.067 0.000 0.710 221 N CB -0.664 37.772 38.487 -0.085 0.000 0.993 221 N HN 1.174 nan 8.380 nan 0.000 0.547 222 G N -1.971 106.838 108.800 0.016 0.000 2.184 222 G HA2 -0.078 3.884 3.960 0.003 0.000 0.264 222 G HA3 -0.078 3.884 3.960 0.003 0.000 0.264 222 G C 0.009 174.976 174.900 0.112 0.000 0.975 222 G CA 0.769 45.929 45.100 0.099 0.000 0.642 222 G HN 1.346 nan 8.290 nan 0.000 0.536 223 A N -1.626 121.220 122.820 0.044 0.000 2.597 223 A HA 0.738 5.059 4.320 0.003 0.000 0.292 223 A C -0.236 177.329 177.584 -0.031 0.000 1.057 223 A CA 0.084 52.122 52.037 0.001 0.000 0.674 223 A CB 0.946 19.927 19.000 -0.031 0.000 1.278 223 A HN 1.440 nan 8.150 nan 0.000 0.416 224 V N 1.497 121.388 119.914 -0.037 0.000 2.599 224 V HA 0.401 4.523 4.120 0.003 0.000 0.300 224 V C 1.694 177.748 176.094 -0.066 0.000 1.034 224 V CA 1.987 64.248 62.300 -0.064 0.000 1.115 224 V CB 0.454 32.258 31.823 -0.032 0.000 0.934 224 V HN 2.494 nan 8.190 nan 0.000 0.485 225 G N 3.953 112.697 108.800 -0.094 0.000 2.168 225 G HA2 -0.265 3.697 3.960 0.003 0.000 0.263 225 G HA3 -0.265 3.697 3.960 0.003 0.000 0.263 225 G C 1.004 175.861 174.900 -0.072 0.000 0.977 225 G CA 0.562 45.608 45.100 -0.091 0.000 0.659 225 G HN 1.388 nan 8.290 nan 0.000 0.533 226 A N -0.544 122.243 122.820 -0.055 0.000 1.978 226 A HA 0.303 4.625 4.320 0.003 0.000 0.220 226 A C 1.888 179.435 177.584 -0.062 0.000 1.170 226 A CA 1.625 53.637 52.037 -0.042 0.000 0.636 226 A CB -0.130 18.854 19.000 -0.026 0.000 0.810 226 A HN 0.940 nan 8.150 nan 0.000 0.448 227 L N 0.702 121.878 121.223 -0.078 0.000 3.094 227 L HA 0.201 4.543 4.340 0.003 0.000 0.254 227 L C 0.477 177.252 176.870 -0.157 0.000 1.298 227 L CA 0.015 54.772 54.840 -0.137 0.000 1.050 227 L CB -0.176 41.781 42.059 -0.171 0.000 1.420 227 L HN 0.477 nan 8.230 nan 0.000 0.548 228 T N -4.592 109.877 114.554 -0.142 0.000 2.773 228 T HA 0.790 5.142 4.350 0.003 0.000 0.278 228 T C 0.818 175.509 174.700 -0.015 0.000 1.011 228 T CA 0.054 62.051 62.100 -0.172 0.000 1.014 228 T CB 2.299 70.930 68.868 -0.395 0.000 1.293 228 T HN 0.243 nan 8.240 nan 0.000 0.554 229 G N 1.115 109.977 108.800 0.104 0.000 2.622 229 G HA2 -0.308 3.654 3.960 0.003 0.000 0.307 229 G HA3 -0.308 3.654 3.960 0.003 0.000 0.307 229 G C 0.413 175.355 174.900 0.071 0.000 1.226 229 G CA 0.717 45.877 45.100 0.099 0.000 0.997 229 G HN 0.844 nan 8.290 nan 0.000 0.551 230 D N 1.299 121.726 120.400 0.045 0.000 2.363 230 D HA 0.060 4.702 4.640 0.003 0.000 0.226 230 D C 1.799 178.121 176.300 0.036 0.000 1.020 230 D CA 0.908 54.933 54.000 0.041 0.000 0.892 230 D CB 0.081 40.903 40.800 0.036 0.000 0.900 230 D HN 0.532 nan 8.370 nan 0.000 0.531 231 K N 0.278 120.687 120.400 0.016 0.000 2.455 231 K HA 0.319 4.641 4.320 0.003 0.000 0.206 231 K C 0.290 176.845 176.600 -0.075 0.000 1.027 231 K CA -0.304 55.980 56.287 -0.004 0.000 1.113 231 K CB 1.469 33.963 32.500 -0.011 0.000 0.850 231 K HN -0.079 nan 8.250 nan 0.000 0.503 232 A N 1.302 124.090 122.820 -0.054 0.000 2.445 232 A HA 0.258 4.580 4.320 0.003 0.000 0.242 232 A C 0.296 177.722 177.584 -0.262 0.000 1.075 232 A CA -0.144 51.818 52.037 -0.125 0.000 0.777 232 A CB 0.118 19.130 19.000 0.020 0.000 1.013 232 A HN 0.230 nan 8.150 nan 0.000 0.493 233 M N 1.173 120.409 119.600 -0.607 0.000 2.198 233 M HA 0.351 4.832 4.480 0.003 0.000 0.315 233 M C 0.836 176.914 176.300 -0.370 0.000 1.134 233 M CA 0.399 55.197 55.300 -0.838 0.000 1.171 233 M CB 0.862 32.321 32.600 -1.902 0.000 1.413 233 M HN 0.885 nan 8.290 nan 0.000 0.467 234 T N -1.033 113.491 114.554 -0.050 0.000 2.916 234 T HA 0.955 5.307 4.350 0.003 0.000 0.292 234 T C -0.926 173.871 174.700 0.163 0.000 1.064 234 T CA -0.810 61.347 62.100 0.096 0.000 1.011 234 T CB 2.061 70.995 68.868 0.111 0.000 1.152 234 T HN 0.931 nan 8.240 nan 0.000 0.510 235 A N 0.194 123.002 122.820 -0.020 0.000 2.540 235 A HA 0.929 5.250 4.320 0.003 0.000 0.291 235 A C -1.221 176.269 177.584 -0.156 0.000 1.083 235 A CA -0.648 51.315 52.037 -0.123 0.000 0.650 235 A CB 0.654 19.401 19.000 -0.422 0.000 1.292 235 A HN 1.857 nan 8.150 nan 0.000 0.435 236 A N -0.376 122.385 122.820 -0.098 0.000 2.423 236 A HA 0.747 5.069 4.320 0.003 0.000 0.304 236 A C -0.412 177.174 177.584 0.004 0.000 1.104 236 A CA -0.500 51.517 52.037 -0.034 0.000 0.757 236 A CB 0.997 20.003 19.000 0.011 0.000 1.313 236 A HN 1.719 nan 8.150 nan 0.000 0.423 237 V N 1.221 121.162 119.914 0.045 0.000 2.694 237 V HA 0.388 4.510 4.120 0.003 0.000 0.306 237 V C 1.619 177.745 176.094 0.053 0.000 1.054 237 V CA 2.166 64.513 62.300 0.079 0.000 1.161 237 V CB 0.335 32.201 31.823 0.072 0.000 0.916 237 V HN 2.128 nan 8.190 nan 0.000 0.490 238 G N 3.688 112.515 108.800 0.045 0.000 2.241 238 G HA2 -0.247 3.715 3.960 0.003 0.000 0.244 238 G HA3 -0.247 3.715 3.960 0.003 0.000 0.244 238 G C 0.221 175.139 174.900 0.029 0.000 0.998 238 G CA 0.290 45.403 45.100 0.022 0.000 0.621 238 G HN 0.720 nan 8.290 nan 0.000 0.519 239 E N 1.154 121.386 120.200 0.052 0.000 2.338 239 E HA 0.502 4.854 4.350 0.003 0.000 0.272 239 E C 0.148 176.775 176.600 0.045 0.000 1.029 239 E CA -0.272 56.160 56.400 0.054 0.000 0.872 239 E CB 0.335 30.072 29.700 0.061 0.000 1.015 239 E HN 0.337 nan 8.360 nan 0.000 0.417 240 K N 2.607 123.003 120.400 -0.008 0.000 2.211 240 K HA 0.371 4.693 4.320 0.003 0.000 0.275 240 K C -1.211 175.257 176.600 -0.220 0.000 1.024 240 K CA -0.646 55.544 56.287 -0.162 0.000 0.887 240 K CB 1.694 34.135 32.500 -0.098 0.000 1.084 240 K HN 0.187 nan 8.250 nan 0.000 0.463 241 V N 4.094 123.833 119.914 -0.292 0.000 2.604 241 V HA 0.342 4.463 4.120 0.003 0.000 0.305 241 V C -0.937 174.978 176.094 -0.298 0.000 1.043 241 V CA -1.062 61.146 62.300 -0.154 0.000 0.888 241 V CB 1.716 33.639 31.823 0.168 0.000 0.995 241 V HN 0.558 nan 8.190 nan 0.000 0.429 242 L N 5.651 126.697 121.223 -0.296 0.000 2.282 242 L HA 0.679 5.021 4.340 0.003 0.000 0.288 242 L C -0.888 175.942 176.870 -0.067 0.000 1.033 242 L CA 0.078 54.777 54.840 -0.235 0.000 0.807 242 L CB 1.180 42.912 42.059 -0.545 0.000 1.209 242 L HN 0.519 nan 8.230 nan 0.000 0.423 243 I N 6.271 126.888 120.570 0.078 0.000 2.354 243 I HA 0.335 4.507 4.170 0.003 0.000 0.286 243 I C -0.375 175.869 176.117 0.212 0.000 1.007 243 I CA -0.328 61.060 61.300 0.146 0.000 1.167 243 I CB 1.593 39.676 38.000 0.138 0.000 1.320 243 I HN 0.202 nan 8.210 nan 0.000 0.458 244 V N 6.356 126.382 119.914 0.187 0.000 2.465 244 V HA 0.340 4.462 4.120 0.003 0.000 0.279 244 V C -0.389 175.913 176.094 0.348 0.000 1.045 244 V CA -0.515 61.931 62.300 0.243 0.000 0.938 244 V CB 1.157 33.069 31.823 0.149 0.000 0.986 244 V HN 0.699 nan 8.190 nan 0.000 0.467 245 H N 2.601 121.823 119.070 0.254 0.000 2.667 245 H HA 0.675 5.233 4.556 0.003 0.000 0.353 245 H C -0.325 175.108 175.328 0.176 0.000 1.072 245 H CA -0.212 55.958 56.048 0.202 0.000 1.214 245 H CB 1.644 31.547 29.762 0.235 0.000 1.600 245 H HN 0.805 nan 8.280 nan 0.000 0.527 246 S N 4.437 120.348 115.700 0.352 0.000 2.599 246 S HA 0.475 4.947 4.470 0.003 0.000 0.287 246 S C -1.235 173.475 174.600 0.183 0.000 1.105 246 S CA -0.958 57.392 58.200 0.249 0.000 0.899 246 S CB 2.541 65.866 63.200 0.209 0.000 1.100 246 S HN 0.605 nan 8.310 nan 0.000 0.482 247 Q N 0.333 120.187 119.800 0.091 0.000 2.406 247 Q HA 0.486 4.828 4.340 0.003 0.000 0.244 247 Q C 0.044 176.040 176.000 -0.007 0.000 0.884 247 Q CA -0.289 55.534 55.803 0.032 0.000 0.813 247 Q CB 1.632 30.385 28.738 0.026 0.000 1.368 247 Q HN 0.982 nan 8.270 nan 0.000 0.439 248 A N 3.093 125.888 122.820 -0.042 0.000 2.119 248 A HA -0.041 4.281 4.320 0.003 0.000 0.216 248 A C 1.186 178.721 177.584 -0.082 0.000 1.152 248 A CA 1.657 53.650 52.037 -0.074 0.000 0.708 248 A CB 0.138 19.064 19.000 -0.122 0.000 0.805 248 A HN 0.628 nan 8.150 nan 0.000 0.460 249 N N -1.963 116.706 118.700 -0.052 0.000 2.166 249 N HA 0.137 4.879 4.740 0.003 0.000 0.222 249 N C 0.123 175.636 175.510 0.004 0.000 1.282 249 N CA -0.040 52.990 53.050 -0.033 0.000 0.890 249 N CB 0.539 39.011 38.487 -0.026 0.000 1.114 249 N HN 0.332 nan 8.380 nan 0.000 0.494 250 R N 0.146 120.647 120.500 0.001 0.000 2.668 250 R HA 0.266 4.608 4.340 0.003 0.000 0.272 250 R C -1.437 174.843 176.300 -0.033 0.000 1.019 250 R CA -0.632 55.475 56.100 0.013 0.000 0.894 250 R CB 0.937 31.265 30.300 0.047 0.000 1.228 250 R HN 0.020 nan 8.270 nan 0.000 0.460 251 D N 1.067 121.445 120.400 -0.036 0.000 2.419 251 D HA 0.104 4.746 4.640 0.003 0.000 0.236 251 D C -0.182 176.024 176.300 -0.156 0.000 1.165 251 D CA 0.849 54.754 54.000 -0.158 0.000 0.882 251 D CB 1.325 42.130 40.800 0.008 0.000 1.201 251 D HN 0.434 nan 8.370 nan 0.000 0.443 252 T N -0.523 113.840 114.554 -0.318 0.000 2.843 252 T HA 0.567 4.919 4.350 0.003 0.000 0.302 252 T C -1.541 172.993 174.700 -0.276 0.000 1.232 252 T CA -1.008 60.966 62.100 -0.210 0.000 1.009 252 T CB 1.022 69.801 68.868 -0.149 0.000 1.254 252 T HN 0.511 nan 8.240 nan 0.000 0.504 253 R N 2.177 122.568 120.500 -0.182 0.000 2.629 253 R HA 0.411 4.753 4.340 0.003 0.000 0.275 253 R C -3.216 172.862 176.300 -0.370 0.000 1.719 253 R CA -1.830 54.177 56.100 -0.155 0.000 1.472 253 R CB 0.773 31.113 30.300 0.068 0.000 1.237 253 R HN 0.315 nan 8.270 nan 0.000 0.589 254 P HA -0.005 nan 4.420 nan 0.000 0.268 254 P C -0.936 175.607 177.300 -1.261 0.000 1.205 254 P CA 0.321 62.777 63.100 -1.073 0.000 0.771 254 P CB 0.452 31.413 31.700 -1.232 0.000 0.858 255 H N 2.644 121.130 119.070 -0.974 0.000 3.026 255 H HA 0.338 4.896 4.556 0.003 0.000 0.352 255 H C -1.797 173.369 175.328 -0.269 0.000 1.090 255 H CA -0.806 54.893 56.048 -0.582 0.000 1.268 255 H CB 1.357 31.049 29.762 -0.118 0.000 1.816 255 H HN 0.213 nan 8.280 nan 0.000 0.518 256 L N 6.977 127.984 121.223 -0.360 0.000 2.259 256 L HA 0.366 4.708 4.340 0.003 0.000 0.288 256 L C -0.473 176.364 176.870 -0.054 0.000 1.051 256 L CA -0.303 54.549 54.840 0.019 0.000 0.824 256 L CB -0.111 41.927 42.059 -0.035 0.000 1.206 256 L HN 0.510 nan 8.230 nan 0.000 0.429 257 I N 6.804 127.561 120.570 0.313 0.000 2.576 257 I HA 0.226 4.398 4.170 0.003 0.000 0.288 257 I C 1.360 177.625 176.117 0.246 0.000 1.126 257 I CA 0.946 62.461 61.300 0.359 0.000 1.362 257 I CB -0.158 38.050 38.000 0.346 0.000 1.419 257 I HN 0.941 nan 8.210 nan 0.000 0.533 258 G N 4.099 112.975 108.800 0.126 0.000 2.179 258 G HA2 -0.141 3.821 3.960 0.003 0.000 0.220 258 G HA3 -0.141 3.821 3.960 0.003 0.000 0.220 258 G C 0.238 175.224 174.900 0.144 0.000 0.990 258 G CA -0.278 44.847 45.100 0.042 0.000 0.646 258 G HN 0.932 nan 8.290 nan 0.000 0.517 259 G N -1.347 107.418 108.800 -0.059 0.000 3.243 259 G HA2 0.790 4.752 3.960 0.003 0.000 0.248 259 G HA3 0.790 4.752 3.960 0.003 0.000 0.248 259 G C -0.886 173.428 174.900 -0.977 0.000 1.267 259 G CA -0.126 44.719 45.100 -0.424 0.000 0.906 259 G HN 0.617 nan 8.290 nan 0.000 0.592 260 H N -2.520 116.045 119.070 -0.840 0.000 2.933 260 H HA 0.571 5.129 4.556 0.003 0.000 0.310 260 H C -0.163 174.851 175.328 -0.524 0.000 1.351 260 H CA -0.178 55.611 56.048 -0.431 0.000 1.137 260 H CB 1.650 31.295 29.762 -0.195 0.000 1.853 260 H HN 0.809 nan 8.280 nan 0.000 0.539 261 G N 0.121 108.813 108.800 -0.180 0.000 2.547 261 G HA2 0.183 4.145 3.960 0.003 0.000 0.327 261 G HA3 0.183 4.145 3.960 0.003 0.000 0.327 261 G C -0.301 174.442 174.900 -0.262 0.000 1.118 261 G CA -0.396 44.408 45.100 -0.494 0.000 1.022 261 G HN 0.558 nan 8.290 nan 0.000 0.464 262 D N 1.121 121.485 120.400 -0.060 0.000 2.117 262 D HA -0.057 4.584 4.640 0.003 0.000 0.197 262 D C -0.124 175.755 176.300 -0.702 0.000 0.987 262 D CA 1.631 55.468 54.000 -0.271 0.000 0.829 262 D CB 0.090 40.827 40.800 -0.104 0.000 0.961 262 D HN 0.506 nan 8.370 nan 0.000 0.460 263 Y N -1.105 119.065 120.300 -0.216 0.000 2.421 263 Y HA 0.474 5.026 4.550 0.003 0.000 0.339 263 Y C -0.544 175.029 175.900 -0.545 0.000 0.996 263 Y CA -0.943 56.882 58.100 -0.459 0.000 1.046 263 Y CB 2.336 40.417 38.460 -0.631 0.000 1.226 263 Y HN -0.426 nan 8.280 nan 0.000 0.445 264 V N 2.579 122.196 119.914 -0.496 0.000 2.524 264 V HA 0.215 4.337 4.120 0.003 0.000 0.297 264 V C -1.079 174.820 176.094 -0.325 0.000 1.035 264 V CA -1.129 60.906 62.300 -0.441 0.000 0.867 264 V CB 1.632 33.074 31.823 -0.635 0.000 1.004 264 V HN 0.779 nan 8.190 nan 0.000 0.426 265 W N 4.098 125.409 121.300 0.019 0.000 2.247 265 W HA 0.336 4.998 4.660 0.003 0.000 0.394 265 W C 1.131 177.661 176.519 0.019 0.000 0.939 265 W CA -0.199 57.182 57.345 0.060 0.000 1.548 265 W CB 0.787 30.338 29.460 0.152 0.000 1.610 265 W HN 0.839 nan 8.180 nan 0.000 0.336 266 A N 1.933 124.837 122.820 0.140 0.000 1.933 266 A HA -0.216 4.106 4.320 0.003 0.000 0.218 266 A C 2.104 179.775 177.584 0.144 0.000 1.175 266 A CA 2.365 54.501 52.037 0.165 0.000 0.628 266 A CB -0.617 18.489 19.000 0.176 0.000 0.814 266 A HN 0.482 nan 8.150 nan 0.000 0.444 267 T N -4.438 110.184 114.554 0.112 0.000 3.113 267 T HA 0.362 4.714 4.350 0.003 0.000 0.256 267 T C 1.467 176.141 174.700 -0.044 0.000 1.131 267 T CA 1.122 63.251 62.100 0.047 0.000 1.074 267 T CB -0.142 68.750 68.868 0.040 0.000 0.944 267 T HN 1.717 nan 8.240 nan 0.000 0.516 268 G N 1.465 110.258 108.800 -0.012 0.000 2.184 268 G HA2 -0.225 3.737 3.960 0.003 0.000 0.264 268 G HA3 -0.225 3.737 3.960 0.003 0.000 0.264 268 G C -0.066 174.514 174.900 -0.534 0.000 0.975 268 G CA 0.168 45.148 45.100 -0.200 0.000 0.642 268 G HN 0.617 nan 8.290 nan 0.000 0.536 269 K N 0.108 120.306 120.400 -0.338 0.000 2.265 269 K HA 0.547 4.869 4.320 0.003 0.000 0.267 269 K C 0.782 177.290 176.600 -0.153 0.000 0.994 269 K CA -1.139 54.905 56.287 -0.405 0.000 0.860 269 K CB 0.721 33.099 32.500 -0.204 0.000 1.099 269 K HN 0.157 nan 8.250 nan 0.000 0.448 270 F N 0.656 120.532 119.950 -0.122 0.000 2.451 270 F HA -0.123 4.407 4.527 0.004 0.000 0.299 270 F C 1.466 177.323 175.800 0.095 0.000 1.101 270 F CA 0.294 58.206 58.000 -0.146 0.000 1.436 270 F CB 0.105 38.929 39.000 -0.293 0.000 1.074 270 F HN 0.438 nan 8.300 nan 0.000 0.553 271 N N -0.376 118.460 118.700 0.227 0.000 2.467 271 N HA -0.018 4.724 4.740 0.003 0.000 0.184 271 N C 0.128 175.746 175.510 0.180 0.000 1.106 271 N CA 0.564 53.726 53.050 0.186 0.000 0.892 271 N CB -0.107 38.456 38.487 0.128 0.000 0.969 271 N HN -0.007 nan 8.380 nan 0.000 0.454 272 T N 3.048 117.728 114.554 0.211 0.000 2.733 272 T HA 0.300 4.652 4.350 0.003 0.000 0.294 272 T C -2.503 172.351 174.700 0.257 0.000 0.956 272 T CA -1.299 60.911 62.100 0.184 0.000 0.987 272 T CB 1.763 70.719 68.868 0.146 0.000 0.920 272 T HN -0.050 nan 8.240 nan 0.000 0.470 273 P HA 0.098 nan 4.420 nan 0.000 0.264 273 P C -2.263 175.035 177.300 -0.003 0.000 1.183 273 P CA -0.951 62.217 63.100 0.113 0.000 0.763 273 P CB -0.210 31.525 31.700 0.058 0.000 0.807 274 P HA 0.105 nan 4.420 nan 0.000 0.275 274 P C -0.557 176.575 177.300 -0.281 0.000 1.228 274 P CA 0.039 62.824 63.100 -0.525 0.000 0.786 274 P CB 0.783 31.709 31.700 -1.291 0.000 0.927 275 D N 0.350 120.607 120.400 -0.238 0.000 2.344 275 D HA 0.269 4.911 4.640 0.003 0.000 0.244 275 D C 0.234 176.393 176.300 -0.236 0.000 1.134 275 D CA 0.042 53.943 54.000 -0.165 0.000 0.930 275 D CB 1.026 41.765 40.800 -0.102 0.000 1.175 275 D HN 0.216 nan 8.370 nan 0.000 0.437 276 V N -2.535 117.252 119.914 -0.212 0.000 3.001 276 V HA 0.443 4.565 4.120 0.003 0.000 0.314 276 V C -0.436 175.511 176.094 -0.245 0.000 1.099 276 V CA -0.939 61.177 62.300 -0.307 0.000 0.989 276 V CB 2.059 33.682 31.823 -0.334 0.000 1.040 276 V HN 0.505 nan 8.190 nan 0.000 0.434 277 D N 0.091 120.316 120.400 -0.292 0.000 2.837 277 D HA -0.141 4.501 4.640 0.003 0.000 0.230 277 D C 0.254 176.490 176.300 -0.107 0.000 1.152 277 D CA 1.100 54.965 54.000 -0.226 0.000 0.736 277 D CB -0.700 39.971 40.800 -0.214 0.000 1.084 277 D HN 0.812 nan 8.370 nan 0.000 0.429 278 Q N 0.130 119.885 119.800 -0.074 0.000 2.337 278 Q HA 0.084 4.426 4.340 0.003 0.000 0.270 278 Q C 1.771 177.929 176.000 0.263 0.000 1.002 278 Q CA 0.409 56.259 55.803 0.079 0.000 0.888 278 Q CB 0.863 29.628 28.738 0.044 0.000 1.222 278 Q HN 0.618 nan 8.270 nan 0.000 0.400 279 E N 0.863 121.237 120.200 0.291 0.000 2.099 279 E HA 0.046 4.398 4.350 0.003 0.000 0.191 279 E C -0.318 176.479 176.600 0.329 0.000 0.962 279 E CA 0.495 57.072 56.400 0.295 0.000 0.826 279 E CB 0.430 30.279 29.700 0.248 0.000 0.788 279 E HN 0.363 nan 8.360 nan 0.000 0.461 280 T N 1.347 116.100 114.554 0.331 0.000 3.011 280 T HA 0.359 4.711 4.350 0.003 0.000 0.303 280 T C -1.409 173.469 174.700 0.298 0.000 0.997 280 T CA -0.861 61.348 62.100 0.181 0.000 1.007 280 T CB 0.664 69.556 68.868 0.039 0.000 1.017 280 T HN 0.349 nan 8.240 nan 0.000 0.443 281 W N 2.426 123.766 121.300 0.067 0.000 2.481 281 W HA 0.864 5.525 4.660 0.003 0.000 0.369 281 W C -1.038 175.567 176.519 0.143 0.000 1.235 281 W CA -1.401 55.996 57.345 0.086 0.000 1.344 281 W CB 0.589 30.085 29.460 0.060 0.000 1.360 281 W HN 0.497 nan 8.180 nan 0.000 0.658 282 F N 2.025 122.091 119.950 0.194 0.000 2.529 282 F HA 0.623 5.151 4.527 0.003 0.000 0.320 282 F C -1.104 174.750 175.800 0.091 0.000 1.118 282 F CA -1.724 56.314 58.000 0.064 0.000 0.915 282 F CB 0.983 40.012 39.000 0.048 0.000 1.161 282 F HN 0.249 nan 8.300 nan 0.000 0.445 283 I N 8.365 128.587 120.570 -0.581 0.000 2.410 283 I HA 0.343 4.515 4.170 0.003 0.000 0.286 283 I C -2.333 173.371 176.117 -0.689 0.000 1.009 283 I CA -2.099 58.961 61.300 -0.400 0.000 1.111 283 I CB 2.001 39.885 38.000 -0.193 0.000 1.262 283 I HN 0.378 nan 8.210 nan 0.000 0.443 284 P HA 0.094 nan 4.420 nan 0.000 0.274 284 P C 0.189 177.403 177.300 -0.143 0.000 1.231 284 P CA -0.088 62.831 63.100 -0.303 0.000 0.790 284 P CB 0.796 32.494 31.700 -0.003 0.000 0.951 285 G N 0.549 109.298 108.800 -0.085 0.000 2.265 285 G HA2 0.291 4.253 3.960 0.003 0.000 0.240 285 G HA3 0.291 4.253 3.960 0.003 0.000 0.240 285 G C 0.997 175.911 174.900 0.022 0.000 1.270 285 G CA 0.351 45.435 45.100 -0.027 0.000 0.901 285 G HN 0.905 nan 8.290 nan 0.000 0.507 286 G N -0.291 108.537 108.800 0.047 0.000 2.130 286 G HA2 0.309 4.270 3.960 0.003 0.000 0.216 286 G HA3 0.309 4.270 3.960 0.003 0.000 0.216 286 G C 0.277 175.312 174.900 0.226 0.000 0.999 286 G CA 0.662 45.861 45.100 0.165 0.000 0.686 286 G HN 2.140 nan 8.290 nan 0.000 0.515 287 A N -1.405 121.479 122.820 0.106 0.000 2.588 287 A HA 1.122 5.444 4.320 0.003 0.000 0.290 287 A C -0.194 177.417 177.584 0.045 0.000 1.136 287 A CA 0.121 52.214 52.037 0.093 0.000 0.681 287 A CB 1.011 20.038 19.000 0.047 0.000 1.282 287 A HN 2.118 nan 8.150 nan 0.000 0.421 288 A N -0.778 122.052 122.820 0.016 0.000 2.423 288 A HA 0.956 5.278 4.320 0.003 0.000 0.304 288 A C 0.066 177.662 177.584 0.021 0.000 1.104 288 A CA -0.111 51.949 52.037 0.039 0.000 0.757 288 A CB 1.612 20.618 19.000 0.011 0.000 1.313 288 A HN 2.289 nan 8.150 nan 0.000 0.423 289 G N -1.202 107.669 108.800 0.118 0.000 2.733 289 G HA2 0.830 4.792 3.960 0.003 0.000 0.288 289 G HA3 0.830 4.792 3.960 0.003 0.000 0.288 289 G C -0.955 174.091 174.900 0.244 0.000 1.373 289 G CA -0.065 45.134 45.100 0.165 0.000 0.895 289 G HN 1.847 nan 8.290 nan 0.000 0.479 290 A N -1.013 121.991 122.820 0.307 0.000 2.455 290 A HA 0.910 5.232 4.320 0.003 0.000 0.300 290 A C -0.436 177.373 177.584 0.374 0.000 1.040 290 A CA 0.024 52.282 52.037 0.368 0.000 0.697 290 A CB 1.558 20.795 19.000 0.395 0.000 1.265 290 A HN 2.144 nan 8.150 nan 0.000 0.407 291 A N 1.301 124.278 122.820 0.262 0.000 2.355 291 A HA 0.787 5.109 4.320 0.003 0.000 0.317 291 A C -1.345 176.373 177.584 0.222 0.000 1.094 291 A CA -0.396 51.663 52.037 0.037 0.000 0.764 291 A CB 0.779 19.626 19.000 -0.255 0.000 1.230 291 A HN 1.432 nan 8.150 nan 0.000 0.448 292 F N 2.684 122.692 119.950 0.096 0.000 2.426 292 F HA 0.669 5.198 4.527 0.003 0.000 0.348 292 F C -1.253 174.642 175.800 0.159 0.000 1.124 292 F CA -0.732 57.384 58.000 0.194 0.000 1.008 292 F CB 1.259 40.452 39.000 0.322 0.000 1.139 292 F HN 0.587 nan 8.300 nan 0.000 0.452 293 Y N 3.554 123.812 120.300 -0.070 0.000 2.492 293 Y HA 0.508 5.060 4.550 0.004 0.000 0.346 293 Y C -1.042 174.723 175.900 -0.224 0.000 0.997 293 Y CA -1.058 56.953 58.100 -0.150 0.000 1.025 293 Y CB 2.078 40.290 38.460 -0.414 0.000 1.263 293 Y HN 0.505 nan 8.280 nan 0.000 0.454 294 T N 7.039 121.141 114.554 -0.754 0.000 2.770 294 T HA 0.381 4.732 4.350 0.003 0.000 0.297 294 T C -0.703 173.386 174.700 -1.019 0.000 0.997 294 T CA -0.270 61.494 62.100 -0.559 0.000 0.949 294 T CB -0.348 68.399 68.868 -0.201 0.000 0.941 294 T HN 0.365 nan 8.240 nan 0.000 0.457 295 F N 2.461 122.045 119.950 -0.609 0.000 2.529 295 F HA 0.127 4.656 4.527 0.003 0.000 0.365 295 F C 1.831 177.493 175.800 -0.231 0.000 1.102 295 F CA 0.303 58.053 58.000 -0.416 0.000 1.271 295 F CB 0.784 39.660 39.000 -0.206 0.000 1.120 295 F HN 0.599 nan 8.300 nan 0.000 0.579 296 Q N 0.851 120.684 119.800 0.055 0.000 2.245 296 Q HA 0.166 4.507 4.340 0.003 0.000 0.250 296 Q C -0.334 175.690 176.000 0.041 0.000 0.830 296 Q CA 0.028 55.845 55.803 0.024 0.000 0.950 296 Q CB 1.115 29.838 28.738 -0.025 0.000 1.124 296 Q HN 0.558 nan 8.270 nan 0.000 0.502 297 Q N 1.363 121.274 119.800 0.185 0.000 2.375 297 Q HA 0.434 4.776 4.340 0.003 0.000 0.271 297 Q C -2.548 173.659 176.000 0.345 0.000 1.074 297 Q CA -1.889 53.970 55.803 0.094 0.000 0.808 297 Q CB 2.670 31.356 28.738 -0.087 0.000 1.327 297 Q HN -0.002 nan 8.270 nan 0.000 0.441 298 P HA 0.527 nan 4.420 nan 0.000 0.277 298 P C -0.027 177.500 177.300 0.378 0.000 1.271 298 P CA 0.203 63.498 63.100 0.325 0.000 0.795 298 P CB 1.135 32.992 31.700 0.262 0.000 1.101 299 G N -0.538 108.440 108.800 0.296 0.000 2.353 299 G HA2 0.022 3.984 3.960 0.003 0.000 0.615 299 G HA3 0.022 3.984 3.960 0.003 0.000 0.615 299 G C -1.680 173.365 174.900 0.241 0.000 1.280 299 G CA -0.490 44.738 45.100 0.214 0.000 1.000 299 G HN 0.647 nan 8.290 nan 0.000 0.516 300 I N 0.552 121.193 120.570 0.119 0.000 2.331 300 I HA 0.745 4.917 4.170 0.003 0.000 0.292 300 I C -0.706 175.485 176.117 0.123 0.000 0.998 300 I CA -0.844 60.528 61.300 0.120 0.000 1.267 300 I CB 0.442 38.419 38.000 -0.038 0.000 1.386 300 I HN 0.502 nan 8.210 nan 0.000 0.476 301 Y N 5.661 126.052 120.300 0.153 0.000 2.528 301 Y HA 0.799 5.351 4.550 0.003 0.000 0.335 301 Y C 0.273 176.346 175.900 0.289 0.000 1.093 301 Y CA -0.815 57.433 58.100 0.246 0.000 1.134 301 Y CB 1.769 40.453 38.460 0.374 0.000 1.253 301 Y HN 0.632 nan 8.280 nan 0.000 0.478 302 A N 1.551 124.672 122.820 0.502 0.000 2.340 302 A HA 0.674 4.996 4.320 0.003 0.000 0.331 302 A C -2.225 175.712 177.584 0.588 0.000 1.140 302 A CA -0.629 51.751 52.037 0.571 0.000 0.801 302 A CB 0.767 20.063 19.000 0.493 0.000 1.234 302 A HN 0.688 nan 8.150 nan 0.000 0.469 303 Y N 1.957 122.506 120.300 0.415 0.000 2.338 303 Y HA 0.545 5.097 4.550 0.003 0.000 0.333 303 Y C -0.501 175.575 175.900 0.293 0.000 0.968 303 Y CA -0.646 57.657 58.100 0.338 0.000 1.123 303 Y CB 1.725 40.429 38.460 0.407 0.000 1.165 303 Y HN 0.985 nan 8.280 nan 0.000 0.452 304 V N 2.811 122.623 119.914 -0.169 0.000 3.182 304 V HA 0.601 4.723 4.120 0.003 0.000 0.308 304 V C -1.262 174.715 176.094 -0.195 0.000 1.240 304 V CA -1.167 61.066 62.300 -0.111 0.000 1.063 304 V CB 2.010 33.671 31.823 -0.270 0.000 1.076 304 V HN 0.821 nan 8.190 nan 0.000 0.446 305 N N 1.005 119.644 118.700 -0.100 0.000 2.408 305 N HA 0.171 4.913 4.740 0.003 0.000 0.257 305 N C 0.279 175.696 175.510 -0.155 0.000 1.064 305 N CA -0.015 52.970 53.050 -0.108 0.000 0.952 305 N CB 0.445 38.877 38.487 -0.091 0.000 1.093 305 N HN 0.947 nan 8.380 nan 0.000 0.490 306 H N 3.057 122.021 119.070 -0.178 0.000 2.612 306 H HA 0.021 4.579 4.556 0.003 0.000 0.285 306 H C -0.360 174.909 175.328 -0.097 0.000 1.066 306 H CA 0.167 56.126 56.048 -0.149 0.000 1.180 306 H CB -0.210 29.445 29.762 -0.179 0.000 1.312 306 H HN 0.527 nan 8.280 nan 0.000 0.606 307 N N 1.272 119.976 118.700 0.008 0.000 2.462 307 N HA 0.002 4.744 4.740 0.003 0.000 0.242 307 N C 1.041 176.516 175.510 -0.058 0.000 1.010 307 N CA -0.277 52.784 53.050 0.019 0.000 0.939 307 N CB 0.512 38.999 38.487 0.000 0.000 1.127 307 N HN 0.282 nan 8.380 nan 0.000 0.509 308 L N 2.869 124.069 121.223 -0.038 0.000 2.349 308 L HA -0.157 4.185 4.340 0.003 0.000 0.220 308 L C 1.373 178.257 176.870 0.024 0.000 1.130 308 L CA 0.633 55.459 54.840 -0.024 0.000 0.791 308 L CB -0.186 41.907 42.059 0.057 0.000 0.918 308 L HN 0.513 nan 8.230 nan 0.000 0.444 309 I N -0.333 120.234 120.570 -0.006 0.000 2.333 309 I HA -0.186 3.986 4.170 0.003 0.000 0.246 309 I C 2.451 178.526 176.117 -0.071 0.000 1.106 309 I CA 1.221 62.514 61.300 -0.011 0.000 1.411 309 I CB -0.518 37.474 38.000 -0.013 0.000 1.082 309 I HN 0.176 nan 8.210 nan 0.000 0.420 310 E N 0.638 120.774 120.200 -0.106 0.000 2.106 310 E HA -0.168 4.184 4.350 0.003 0.000 0.192 310 E C 2.320 178.758 176.600 -0.269 0.000 0.984 310 E CA 1.243 57.546 56.400 -0.161 0.000 0.806 310 E CB -0.216 29.399 29.700 -0.142 0.000 0.750 310 E HN 0.505 nan 8.360 nan 0.000 0.458 311 A N 0.475 123.088 122.820 -0.345 0.000 1.872 311 A HA -0.082 4.240 4.320 0.003 0.000 0.214 311 A C 1.700 178.841 177.584 -0.739 0.000 1.187 311 A CA 1.043 52.701 52.037 -0.631 0.000 0.614 311 A CB -0.432 18.063 19.000 -0.842 0.000 0.826 311 A HN 0.193 nan 8.150 nan 0.000 0.442 312 F N -1.162 118.710 119.950 -0.130 0.000 2.731 312 F HA 0.188 4.717 4.527 0.003 0.000 0.298 312 F C 2.251 177.996 175.800 -0.091 0.000 1.106 312 F CA 0.316 58.256 58.000 -0.101 0.000 1.329 312 F CB 0.508 39.459 39.000 -0.081 0.000 1.100 312 F HN 0.107 nan 8.300 nan 0.000 0.592 313 E N -0.330 119.880 120.200 0.016 0.000 2.244 313 E HA 0.126 4.478 4.350 0.003 0.000 0.196 313 E C 1.756 178.307 176.600 -0.082 0.000 0.939 313 E CA 0.548 56.939 56.400 -0.016 0.000 0.884 313 E CB 0.157 29.847 29.700 -0.018 0.000 0.850 313 E HN 0.248 nan 8.360 nan 0.000 0.481 314 L N -0.720 120.426 121.223 -0.128 0.000 2.554 314 L HA 0.274 4.616 4.340 0.003 0.000 0.225 314 L C 1.433 178.196 176.870 -0.178 0.000 1.104 314 L CA 1.090 55.830 54.840 -0.167 0.000 0.866 314 L CB 0.311 42.272 42.059 -0.164 0.000 1.047 314 L HN 0.281 nan 8.230 nan 0.000 0.468 315 G N -1.220 107.445 108.800 -0.225 0.000 2.192 315 G HA2 -0.155 3.806 3.960 0.003 0.000 0.193 315 G HA3 -0.155 3.806 3.960 0.003 0.000 0.193 315 G C 0.623 175.230 174.900 -0.488 0.000 0.999 315 G CA -0.080 44.859 45.100 -0.268 0.000 0.659 315 G HN 0.465 nan 8.290 nan 0.000 0.503 316 A N 0.237 122.678 122.820 -0.630 0.000 3.091 316 A HA 0.843 5.165 4.320 0.003 0.000 0.264 316 A C 0.688 177.687 177.584 -0.975 0.000 1.673 316 A CA 1.167 52.521 52.037 -1.137 0.000 1.362 316 A CB -0.640 17.866 19.000 -0.823 0.000 1.137 316 A HN 2.039 nan 8.150 nan 0.000 0.617 317 A N 0.486 122.890 122.820 -0.694 0.000 2.427 317 A HA 0.825 5.147 4.320 0.003 0.000 0.298 317 A C -0.187 177.424 177.584 0.046 0.000 1.036 317 A CA 0.191 52.088 52.037 -0.233 0.000 0.701 317 A CB 1.089 19.843 19.000 -0.411 0.000 1.250 317 A HN 1.688 nan 8.150 nan 0.000 0.412 318 A N 1.684 124.691 122.820 0.312 0.000 2.437 318 A HA 0.927 5.249 4.320 0.003 0.000 0.292 318 A C -0.657 177.047 177.584 0.200 0.000 1.173 318 A CA -0.536 51.602 52.037 0.168 0.000 0.785 318 A CB 1.000 20.112 19.000 0.186 0.000 1.351 318 A HN 0.966 nan 8.150 nan 0.000 0.431 319 H N -1.524 117.552 119.070 0.009 0.000 2.797 319 H HA 0.622 5.180 4.556 0.003 0.000 0.372 319 H C -1.866 173.369 175.328 -0.154 0.000 1.168 319 H CA -0.439 55.648 56.048 0.064 0.000 1.163 319 H CB 2.056 31.858 29.762 0.067 0.000 1.778 319 H HN 0.491 nan 8.280 nan 0.000 0.551 320 F N 1.544 121.616 119.950 0.205 0.000 2.529 320 F HA 0.247 4.776 4.527 0.003 0.000 0.320 320 F C -0.197 175.640 175.800 0.063 0.000 1.118 320 F CA -0.829 57.191 58.000 0.033 0.000 0.915 320 F CB 1.761 40.758 39.000 -0.005 0.000 1.161 320 F HN 0.153 nan 8.300 nan 0.000 0.445 321 K N 4.338 124.825 120.400 0.144 0.000 2.293 321 K HA 0.588 4.910 4.320 0.003 0.000 0.267 321 K C -1.680 174.955 176.600 0.058 0.000 1.010 321 K CA -0.282 56.073 56.287 0.114 0.000 0.875 321 K CB 1.242 33.785 32.500 0.071 0.000 1.106 321 K HN 0.487 nan 8.250 nan 0.000 0.450 322 V N 4.043 124.007 119.914 0.082 0.000 2.448 322 V HA 0.327 4.448 4.120 0.003 0.000 0.295 322 V C 0.314 176.449 176.094 0.069 0.000 1.025 322 V CA -0.831 61.457 62.300 -0.020 0.000 0.859 322 V CB 1.663 33.397 31.823 -0.149 0.000 0.988 322 V HN 0.900 nan 8.190 nan 0.000 0.431 323 T N 1.379 115.956 114.554 0.038 0.000 2.918 323 T HA 0.904 5.256 4.350 0.003 0.000 0.283 323 T C 0.258 175.004 174.700 0.076 0.000 1.001 323 T CA 0.175 62.314 62.100 0.065 0.000 1.041 323 T CB 1.751 70.648 68.868 0.049 0.000 1.028 323 T HN 1.747 nan 8.240 nan 0.000 0.511 324 G N 0.202 109.056 108.800 0.091 0.000 2.334 324 G HA2 0.173 4.135 3.960 0.003 0.000 0.315 324 G HA3 0.173 4.135 3.960 0.003 0.000 0.315 324 G C -1.422 173.553 174.900 0.124 0.000 1.284 324 G CA -0.793 44.363 45.100 0.093 0.000 0.985 324 G HN 0.988 nan 8.290 nan 0.000 0.504 325 E N -0.056 120.212 120.200 0.113 0.000 2.249 325 E HA 0.343 4.695 4.350 0.003 0.000 0.280 325 E C -0.103 176.603 176.600 0.175 0.000 1.016 325 E CA -0.900 55.584 56.400 0.142 0.000 0.830 325 E CB 0.825 30.585 29.700 0.100 0.000 1.081 325 E HN 0.556 nan 8.360 nan 0.000 0.395 326 W N 5.052 126.386 121.300 0.056 0.000 2.190 326 W HA 0.084 4.745 4.660 0.002 0.000 0.330 326 W C -0.542 176.011 176.519 0.056 0.000 1.299 326 W CA -0.179 57.202 57.345 0.060 0.000 1.215 326 W CB 0.852 30.340 29.460 0.047 0.000 1.147 326 W HN 0.499 nan 8.180 nan 0.000 0.563 327 N N 4.403 122.715 118.700 -0.648 0.000 2.558 327 N HA 0.024 4.765 4.740 0.003 0.000 0.242 327 N C 0.279 175.572 175.510 -0.362 0.000 0.979 327 N CA -0.048 52.786 53.050 -0.359 0.000 0.931 327 N CB 0.466 38.770 38.487 -0.306 0.000 1.122 327 N HN 0.395 nan 8.380 nan 0.000 0.508 328 D N 1.346 121.771 120.400 0.041 0.000 2.348 328 D HA -0.141 4.501 4.640 0.003 0.000 0.216 328 D C 0.692 177.052 176.300 0.100 0.000 0.970 328 D CA 0.635 54.764 54.000 0.216 0.000 0.889 328 D CB 0.509 41.471 40.800 0.269 0.000 0.912 328 D HN 0.615 nan 8.370 nan 0.000 0.524 329 D N 0.732 121.145 120.400 0.021 0.000 2.123 329 D HA -0.075 4.567 4.640 0.003 0.000 0.200 329 D C 2.287 178.587 176.300 0.001 0.000 0.976 329 D CA 0.579 54.587 54.000 0.015 0.000 0.831 329 D CB -0.045 40.754 40.800 -0.003 0.000 0.974 329 D HN 0.173 nan 8.370 nan 0.000 0.469 330 L N -1.046 120.145 121.223 -0.052 0.000 2.109 330 L HA 0.094 4.435 4.340 0.003 0.000 0.207 330 L C 1.279 178.148 176.870 -0.002 0.000 1.086 330 L CA 0.463 55.271 54.840 -0.052 0.000 0.760 330 L CB -0.061 41.924 42.059 -0.122 0.000 0.910 330 L HN 0.143 nan 8.230 nan 0.000 0.437 331 M N -1.413 118.203 119.600 0.027 0.000 2.426 331 M HA 0.340 4.822 4.480 0.003 0.000 0.289 331 M C -1.554 174.992 176.300 0.409 0.000 1.168 331 M CA -0.147 55.271 55.300 0.197 0.000 0.933 331 M CB 2.482 35.232 32.600 0.250 0.000 1.750 331 M HN -0.245 nan 8.290 nan 0.000 0.494 332 T N 1.350 116.092 114.554 0.313 0.000 3.047 332 T HA 0.322 4.674 4.350 0.003 0.000 0.340 332 T C -1.642 173.141 174.700 0.138 0.000 1.421 332 T CA -0.386 61.878 62.100 0.274 0.000 1.090 332 T CB 1.778 70.774 68.868 0.213 0.000 1.292 332 T HN 0.665 nan 8.240 nan 0.000 0.480 333 S N 3.350 119.087 115.700 0.063 0.000 2.494 333 S HA 0.278 4.750 4.470 0.003 0.000 0.312 333 S C 1.531 176.143 174.600 0.020 0.000 1.121 333 S CA -0.592 57.620 58.200 0.020 0.000 1.068 333 S CB -0.192 62.986 63.200 -0.035 0.000 1.141 333 S HN 0.546 nan 8.310 nan 0.000 0.527 334 V N 5.003 124.936 119.914 0.032 0.000 2.343 334 V HA 0.006 4.128 4.120 0.003 0.000 0.247 334 V C 0.752 176.853 176.094 0.012 0.000 1.051 334 V CA 1.303 63.618 62.300 0.026 0.000 1.036 334 V CB -0.410 31.431 31.823 0.029 0.000 0.654 334 V HN 0.743 nan 8.190 nan 0.000 0.451 335 L N -0.031 121.196 121.223 0.007 0.000 2.446 335 L HA 0.761 5.103 4.340 0.003 0.000 0.268 335 L C -0.053 176.813 176.870 -0.007 0.000 0.975 335 L CA -0.428 54.411 54.840 -0.000 0.000 0.848 335 L CB 1.001 43.061 42.059 0.002 0.000 1.225 335 L HN 0.038 nan 8.230 nan 0.000 0.410 336 A N 5.526 128.336 122.820 -0.016 0.000 2.448 336 A HA 0.571 4.893 4.320 0.003 0.000 0.239 336 A C -2.206 175.366 177.584 -0.019 0.000 1.080 336 A CA -0.865 51.157 52.037 -0.024 0.000 0.779 336 A CB -0.754 18.225 19.000 -0.034 0.000 1.026 336 A HN 0.680 nan 8.150 nan 0.000 0.499 337 P HA 0.111 nan 4.420 nan 0.000 0.256 337 P C -0.561 176.729 177.300 -0.017 0.000 1.173 337 P CA 0.910 63.998 63.100 -0.019 0.000 0.768 337 P CB 0.260 31.946 31.700 -0.023 0.000 0.758 338 S N 1.648 117.340 115.700 -0.013 0.000 2.537 338 S HA 0.702 5.174 4.470 0.003 0.000 0.270 338 S C 0.070 174.665 174.600 -0.009 0.000 1.142 338 S CA -0.828 57.365 58.200 -0.011 0.000 0.870 338 S CB 1.407 64.601 63.200 -0.011 0.000 1.112 338 S HN 0.432 nan 8.310 nan 0.000 0.466 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925