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 1j9q_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNINFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS 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 0.000 177.600 177.584 0.026 0.000 1.274 4 A CA 0.000 52.059 52.037 0.037 0.000 0.836 4 A CB 0.000 19.038 19.000 0.063 0.000 0.831 5 T N -0.576 113.986 114.554 0.013 0.000 2.770 5 T HA 0.632 4.984 4.350 0.003 0.000 0.281 5 T C 1.476 176.174 174.700 -0.004 0.000 0.981 5 T CA 0.343 62.446 62.100 0.005 0.000 0.955 5 T CB 1.119 69.986 68.868 -0.001 0.000 1.060 5 T HN 1.978 nan 8.240 nan 0.000 0.531 6 A N 0.249 123.063 122.820 -0.010 0.000 1.930 6 A HA 0.287 4.609 4.320 0.003 0.000 0.217 6 A C 2.603 180.166 177.584 -0.034 0.000 1.175 6 A CA 1.502 53.525 52.037 -0.023 0.000 0.627 6 A CB -1.513 17.476 19.000 -0.019 0.000 0.815 6 A HN 1.159 nan 8.150 nan 0.000 0.443 7 A N 0.062 122.866 122.820 -0.026 0.000 1.898 7 A HA -0.157 4.165 4.320 0.003 0.000 0.216 7 A C 1.884 179.448 177.584 -0.034 0.000 1.181 7 A CA 1.594 53.614 52.037 -0.029 0.000 0.620 7 A CB -0.534 18.454 19.000 -0.020 0.000 0.819 7 A HN 0.618 nan 8.150 nan 0.000 0.442 8 E N -0.234 119.951 120.200 -0.024 0.000 2.085 8 E HA -0.178 4.174 4.350 0.003 0.000 0.194 8 E C 1.864 178.440 176.600 -0.040 0.000 0.994 8 E CA 1.353 57.741 56.400 -0.020 0.000 0.801 8 E CB -0.322 29.377 29.700 -0.001 0.000 0.743 8 E HN 0.711 nan 8.360 nan 0.000 0.453 9 I N 0.978 121.510 120.570 -0.063 0.000 2.252 9 I HA -0.234 3.937 4.170 0.003 0.000 0.245 9 I C 2.514 178.527 176.117 -0.173 0.000 1.102 9 I CA 0.899 62.109 61.300 -0.150 0.000 1.385 9 I CB -0.286 37.597 38.000 -0.196 0.000 1.064 9 I HN 0.077 nan 8.210 nan 0.000 0.414 10 A N 0.610 123.358 122.820 -0.121 0.000 2.015 10 A HA -0.047 4.275 4.320 0.003 0.000 0.219 10 A C 2.413 179.945 177.584 -0.086 0.000 1.163 10 A CA 1.584 53.557 52.037 -0.106 0.000 0.646 10 A CB -0.574 18.381 19.000 -0.075 0.000 0.806 10 A HN 0.436 nan 8.150 nan 0.000 0.448 11 A N -0.593 122.186 122.820 -0.069 0.000 2.119 11 A HA 0.352 4.674 4.320 0.003 0.000 0.216 11 A C 0.969 178.522 177.584 -0.052 0.000 1.152 11 A CA -0.120 51.886 52.037 -0.052 0.000 0.708 11 A CB -0.408 18.570 19.000 -0.036 0.000 0.805 11 A HN 0.446 nan 8.150 nan 0.000 0.460 12 L N 0.867 122.050 121.223 -0.067 0.000 2.485 12 L HA 0.145 4.487 4.340 0.003 0.000 0.275 12 L C -2.188 174.648 176.870 -0.057 0.000 1.207 12 L CA -1.578 53.230 54.840 -0.053 0.000 0.855 12 L CB 0.029 42.052 42.059 -0.059 0.000 1.114 12 L HN 0.085 nan 8.230 nan 0.000 0.485 13 P HA 0.219 nan 4.420 nan 0.000 0.272 13 P C -0.988 176.278 177.300 -0.056 0.000 1.223 13 P CA -0.378 62.695 63.100 -0.045 0.000 0.784 13 P CB 0.657 32.336 31.700 -0.034 0.000 0.923 14 R N 1.573 122.034 120.500 -0.065 0.000 2.514 14 R HA 0.502 4.844 4.340 0.003 0.000 0.301 14 R C -0.455 175.793 176.300 -0.086 0.000 0.962 14 R CA -0.460 55.591 56.100 -0.082 0.000 0.882 14 R CB 1.161 31.410 30.300 -0.084 0.000 1.143 14 R HN 0.419 nan 8.270 nan 0.000 0.452 15 Q N 2.335 122.067 119.800 -0.113 0.000 2.274 15 Q HA 0.332 4.674 4.340 0.003 0.000 0.268 15 Q C -1.172 174.706 176.000 -0.202 0.000 1.015 15 Q CA -0.711 55.015 55.803 -0.128 0.000 0.775 15 Q CB 1.497 30.171 28.738 -0.106 0.000 1.256 15 Q HN 0.412 nan 8.270 nan 0.000 0.442 16 K N 2.071 122.362 120.400 -0.182 0.000 2.234 16 K HA 0.472 4.794 4.320 0.003 0.000 0.282 16 K C -0.928 175.515 176.600 -0.260 0.000 1.039 16 K CA -0.442 55.707 56.287 -0.229 0.000 0.928 16 K CB 1.674 34.089 32.500 -0.141 0.000 1.039 16 K HN 0.305 nan 8.250 nan 0.000 0.470 17 V N 3.064 122.731 119.914 -0.411 0.000 2.555 17 V HA 0.170 4.292 4.120 0.003 0.000 0.302 17 V C -0.338 175.641 176.094 -0.193 0.000 1.038 17 V CA -0.920 61.163 62.300 -0.363 0.000 0.887 17 V CB 1.728 33.161 31.823 -0.651 0.000 0.991 17 V HN 0.726 nan 8.190 nan 0.000 0.434 18 E N 4.221 124.375 120.200 -0.077 0.000 2.229 18 E HA 0.454 4.806 4.350 0.003 0.000 0.283 18 E C -0.846 175.800 176.600 0.077 0.000 1.030 18 E CA -0.373 56.035 56.400 0.015 0.000 0.836 18 E CB 1.486 31.204 29.700 0.030 0.000 1.068 18 E HN 0.460 nan 8.360 nan 0.000 0.401 19 L N 2.634 123.937 121.223 0.133 0.000 2.439 19 L HA 0.361 4.703 4.340 0.003 0.000 0.261 19 L C 0.135 177.122 176.870 0.196 0.000 1.153 19 L CA -0.641 54.319 54.840 0.201 0.000 0.808 19 L CB 0.725 42.904 42.059 0.199 0.000 1.126 19 L HN 0.357 nan 8.230 nan 0.000 0.460 20 V N -2.574 117.486 119.914 0.243 0.000 2.962 20 V HA 0.524 4.646 4.120 0.003 0.000 0.313 20 V C -0.901 175.332 176.094 0.232 0.000 1.099 20 V CA -1.083 61.344 62.300 0.212 0.000 0.971 20 V CB 1.974 33.930 31.823 0.221 0.000 1.028 20 V HN 0.539 nan 8.190 nan 0.000 0.430 21 D N 3.043 123.572 120.400 0.214 0.000 2.372 21 D HA 0.411 5.053 4.640 0.003 0.000 0.243 21 D C -2.499 173.966 176.300 0.276 0.000 1.121 21 D CA -1.139 52.992 54.000 0.218 0.000 0.898 21 D CB 1.117 42.021 40.800 0.174 0.000 1.202 21 D HN 0.488 nan 8.370 nan 0.000 0.428 22 P HA 0.071 nan 4.420 nan 0.000 0.270 22 P C -1.802 175.535 177.300 0.062 0.000 1.223 22 P CA -0.856 62.318 63.100 0.123 0.000 0.785 22 P CB 0.199 31.901 31.700 0.003 0.000 0.923 23 P HA 0.034 nan 4.420 nan 0.000 0.249 23 P C -0.287 176.926 177.300 -0.146 0.000 1.229 23 P CA 0.419 63.383 63.100 -0.227 0.000 0.788 23 P CB 0.069 31.512 31.700 -0.429 0.000 1.072 24 F N 0.012 120.066 119.950 0.173 0.000 2.378 24 F HA 0.276 4.805 4.527 0.003 0.000 0.319 24 F C 1.093 176.973 175.800 0.133 0.000 1.155 24 F CA -0.535 57.555 58.000 0.150 0.000 1.157 24 F CB 0.463 39.535 39.000 0.120 0.000 1.252 24 F HN -0.362 nan 8.300 nan 0.000 0.550 25 V N 0.524 120.602 119.914 0.274 0.000 2.709 25 V HA 0.210 4.332 4.120 0.003 0.000 0.308 25 V C -0.081 176.123 176.094 0.184 0.000 1.062 25 V CA -1.098 61.295 62.300 0.155 0.000 0.901 25 V CB 1.536 33.384 31.823 0.041 0.000 1.003 25 V HN 0.815 nan 8.190 nan 0.000 0.425 26 H N 2.805 122.010 119.070 0.225 0.000 2.836 26 H HA 0.447 5.005 4.556 0.003 0.000 0.368 26 H C 0.264 175.774 175.328 0.303 0.000 1.164 26 H CA 0.012 56.197 56.048 0.228 0.000 1.425 26 H CB 0.895 30.792 29.762 0.226 0.000 1.414 26 H HN 0.799 nan 8.280 nan 0.000 0.614 27 A N 3.348 126.408 122.820 0.399 0.000 2.546 27 A HA 0.146 4.468 4.320 0.003 0.000 0.243 27 A C 0.180 178.008 177.584 0.407 0.000 1.063 27 A CA 0.540 52.746 52.037 0.281 0.000 0.757 27 A CB -0.484 18.625 19.000 0.182 0.000 0.991 27 A HN 1.040 nan 8.150 nan 0.000 0.503 28 H N -0.265 118.886 119.070 0.136 0.000 2.932 28 H HA 0.681 5.239 4.556 0.004 0.000 0.307 28 H C -1.340 174.052 175.328 0.106 0.000 1.391 28 H CA -0.186 55.950 56.048 0.147 0.000 1.130 28 H CB 0.863 30.689 29.762 0.107 0.000 1.836 28 H HN 0.617 nan 8.280 nan 0.000 0.522 29 S N -0.287 115.526 115.700 0.189 0.000 2.473 29 S HA 0.190 4.662 4.470 0.003 0.000 0.307 29 S C 0.694 175.426 174.600 0.220 0.000 1.094 29 S CA -0.487 57.756 58.200 0.073 0.000 1.070 29 S CB 1.808 65.042 63.200 0.056 0.000 1.019 29 S HN 0.665 nan 8.310 nan 0.000 0.480 30 Q N 2.047 121.870 119.800 0.039 0.000 2.046 30 Q HA 0.028 4.370 4.340 0.003 0.000 0.200 30 Q C 0.200 176.311 176.000 0.185 0.000 0.975 30 Q CA 1.079 56.925 55.803 0.072 0.000 0.836 30 Q CB -0.006 28.585 28.738 -0.244 0.000 0.896 30 Q HN 0.559 nan 8.270 nan 0.000 0.428 31 V N 1.487 121.414 119.914 0.022 0.000 2.546 31 V HA 0.288 4.410 4.120 0.003 0.000 0.284 31 V C 0.062 176.035 176.094 -0.201 0.000 1.050 31 V CA -0.638 61.634 62.300 -0.046 0.000 0.981 31 V CB 1.040 32.822 31.823 -0.069 0.000 0.990 31 V HN 0.280 nan 8.190 nan 0.000 0.474 32 A N 4.599 127.132 122.820 -0.479 0.000 2.520 32 A HA 0.251 4.573 4.320 0.003 0.000 0.235 32 A C 0.262 177.666 177.584 -0.299 0.000 1.065 32 A CA -0.012 51.584 52.037 -0.735 0.000 0.764 32 A CB -0.010 18.613 19.000 -0.628 0.000 1.002 32 A HN 0.878 nan 8.150 nan 0.000 0.502 33 E N 0.859 120.928 120.200 -0.217 0.000 2.114 33 E HA 0.498 4.850 4.350 0.003 0.000 0.266 33 E C 0.525 177.077 176.600 -0.080 0.000 0.896 33 E CA 0.382 56.718 56.400 -0.106 0.000 0.750 33 E CB 1.228 30.892 29.700 -0.060 0.000 1.121 33 E HN 1.395 nan 8.360 nan 0.000 0.413 34 G N 2.257 111.016 108.800 -0.067 0.000 2.725 34 G HA2 -0.159 3.803 3.960 0.003 0.000 0.220 34 G HA3 -0.159 3.803 3.960 0.003 0.000 0.220 34 G C 0.309 175.180 174.900 -0.048 0.000 1.357 34 G CA -0.730 44.342 45.100 -0.047 0.000 0.866 34 G HN 0.701 nan 8.290 nan 0.000 0.548 35 G N -0.299 108.484 108.800 -0.028 0.000 2.510 35 G HA2 0.698 4.660 3.960 0.003 0.000 0.280 35 G HA3 0.698 4.660 3.960 0.003 0.000 0.280 35 G C -2.287 172.610 174.900 -0.004 0.000 1.386 35 G CA -0.347 44.743 45.100 -0.017 0.000 1.047 35 G HN 0.711 nan 8.290 nan 0.000 0.527 36 P HA 0.184 nan 4.420 nan 0.000 0.265 36 P C -0.509 176.828 177.300 0.062 0.000 1.187 36 P CA 0.537 63.667 63.100 0.049 0.000 0.766 36 P CB 0.539 32.287 31.700 0.079 0.000 0.820 37 K N 0.785 121.230 120.400 0.075 0.000 2.480 37 K HA 0.556 4.878 4.320 0.003 0.000 0.258 37 K C -1.277 175.372 176.600 0.082 0.000 0.990 37 K CA -1.097 55.221 56.287 0.050 0.000 0.857 37 K CB 1.961 34.468 32.500 0.012 0.000 1.384 37 K HN -0.010 nan 8.250 nan 0.000 0.446 38 V N 2.481 122.402 119.914 0.012 0.000 2.318 38 V HA 0.174 4.296 4.120 0.003 0.000 0.271 38 V C -0.502 175.545 176.094 -0.079 0.000 1.030 38 V CA -0.746 61.544 62.300 -0.016 0.000 0.844 38 V CB 1.156 32.918 31.823 -0.102 0.000 1.015 38 V HN 0.414 nan 8.190 nan 0.000 0.460 39 V N 5.535 125.390 119.914 -0.098 0.000 2.406 39 V HA 0.329 4.451 4.120 0.003 0.000 0.272 39 V C 0.243 176.139 176.094 -0.330 0.000 1.043 39 V CA -0.589 61.575 62.300 -0.226 0.000 0.915 39 V CB 1.127 32.849 31.823 -0.168 0.000 0.988 39 V HN 0.880 nan 8.190 nan 0.000 0.466 40 E N 4.580 124.526 120.200 -0.423 0.000 2.175 40 E HA 0.632 4.984 4.350 0.003 0.000 0.278 40 E C -1.320 174.955 176.600 -0.542 0.000 0.969 40 E CA -0.238 55.963 56.400 -0.331 0.000 0.796 40 E CB 1.624 31.208 29.700 -0.194 0.000 1.104 40 E HN 0.538 nan 8.360 nan 0.000 0.395 41 F N 0.406 120.314 119.950 -0.069 0.000 2.593 41 F HA 0.477 5.006 4.527 0.003 0.000 0.320 41 F C 0.154 175.939 175.800 -0.025 0.000 1.060 41 F CA -0.738 57.227 58.000 -0.059 0.000 0.940 41 F CB 2.487 41.451 39.000 -0.061 0.000 1.268 41 F HN 0.169 nan 8.300 nan 0.000 0.475 42 T N 3.124 117.795 114.554 0.195 0.000 2.881 42 T HA 0.644 4.996 4.350 0.003 0.000 0.290 42 T C -0.751 174.026 174.700 0.127 0.000 1.000 42 T CA -0.650 61.525 62.100 0.125 0.000 0.978 42 T CB 1.272 70.187 68.868 0.078 0.000 0.997 42 T HN 0.398 nan 8.240 nan 0.000 0.443 43 M N 2.843 122.513 119.600 0.117 0.000 2.326 43 M HA 0.499 4.981 4.480 0.003 0.000 0.292 43 M C -1.131 175.250 176.300 0.134 0.000 1.081 43 M CA -0.974 54.404 55.300 0.130 0.000 0.919 43 M CB 2.535 35.218 32.600 0.139 0.000 1.634 43 M HN 0.250 nan 8.290 nan 0.000 0.451 44 V N 4.101 124.085 119.914 0.116 0.000 2.472 44 V HA 0.473 4.595 4.120 0.003 0.000 0.290 44 V C -0.061 176.076 176.094 0.071 0.000 1.037 44 V CA -0.626 61.726 62.300 0.087 0.000 0.908 44 V CB 1.815 33.676 31.823 0.064 0.000 0.985 44 V HN 0.693 nan 8.190 nan 0.000 0.454 45 I N 4.341 124.925 120.570 0.023 0.000 2.395 45 I HA 0.327 4.499 4.170 0.003 0.000 0.289 45 I C 0.256 176.317 176.117 -0.094 0.000 1.023 45 I CA 0.046 61.285 61.300 -0.102 0.000 1.350 45 I CB 0.727 38.585 38.000 -0.238 0.000 1.409 45 I HN 0.642 nan 8.210 nan 0.000 0.507 46 E N 6.189 126.318 120.200 -0.117 0.000 2.191 46 E HA 0.345 4.697 4.350 0.003 0.000 0.263 46 E C -1.171 175.368 176.600 -0.102 0.000 0.881 46 E CA -0.679 55.678 56.400 -0.073 0.000 0.757 46 E CB 1.776 31.457 29.700 -0.032 0.000 1.147 46 E HN 0.501 nan 8.360 nan 0.000 0.414 47 E N 3.687 123.851 120.200 -0.059 0.000 2.146 47 E HA 0.237 4.589 4.350 0.003 0.000 0.282 47 E C -0.574 176.021 176.600 -0.008 0.000 0.989 47 E CA -0.368 56.008 56.400 -0.041 0.000 0.799 47 E CB 0.915 30.625 29.700 0.016 0.000 1.088 47 E HN 0.363 nan 8.360 nan 0.000 0.397 48 K N 1.583 121.969 120.400 -0.023 0.000 2.575 48 K HA 0.402 4.724 4.320 0.003 0.000 0.279 48 K C -1.024 175.521 176.600 -0.091 0.000 0.969 48 K CA -1.108 55.160 56.287 -0.031 0.000 0.868 48 K CB 1.493 33.971 32.500 -0.036 0.000 1.457 48 K HN 0.040 nan 8.250 nan 0.000 0.426 49 K N 2.278 122.590 120.400 -0.147 0.000 2.276 49 K HA 0.340 4.662 4.320 0.003 0.000 0.283 49 K C 0.012 176.500 176.600 -0.187 0.000 1.044 49 K CA -0.412 55.714 56.287 -0.269 0.000 0.944 49 K CB 0.452 32.765 32.500 -0.311 0.000 1.012 49 K HN 0.612 nan 8.250 nan 0.000 0.472 50 I N -1.310 119.132 120.570 -0.213 0.000 2.785 50 I HA 0.452 4.624 4.170 0.003 0.000 0.302 50 I C -0.610 175.378 176.117 -0.216 0.000 1.069 50 I CA -1.360 59.836 61.300 -0.174 0.000 1.045 50 I CB 1.908 39.821 38.000 -0.144 0.000 1.236 50 I HN 0.065 nan 8.210 nan 0.000 0.429 51 V N 5.041 124.853 119.914 -0.170 0.000 2.394 51 V HA 0.293 4.415 4.120 0.003 0.000 0.282 51 V C 0.899 176.881 176.094 -0.187 0.000 1.031 51 V CA -0.341 61.853 62.300 -0.176 0.000 0.881 51 V CB 1.380 33.134 31.823 -0.116 0.000 0.982 51 V HN 0.819 nan 8.190 nan 0.000 0.451 52 I N 0.366 120.778 120.570 -0.263 0.000 4.082 52 I HA 0.451 4.623 4.170 0.003 0.000 0.337 52 I C 0.145 176.174 176.117 -0.146 0.000 1.352 52 I CA -0.095 61.057 61.300 -0.246 0.000 1.097 52 I CB 0.520 38.241 38.000 -0.465 0.000 1.048 52 I HN 0.665 nan 8.210 nan 0.000 0.393 53 D N -0.301 120.032 120.400 -0.112 0.000 2.752 53 D HA 0.113 4.755 4.640 0.003 0.000 0.313 53 D C -0.044 176.244 176.300 -0.020 0.000 1.225 53 D CA -0.236 53.750 54.000 -0.023 0.000 0.976 53 D CB 0.349 41.190 40.800 0.068 0.000 1.443 53 D HN 0.025 nan 8.370 nan 0.000 0.515 54 D N -1.066 119.336 120.400 0.003 0.000 2.363 54 D HA 0.132 4.774 4.640 0.003 0.000 0.226 54 D C 0.987 177.294 176.300 0.012 0.000 1.020 54 D CA 0.444 54.446 54.000 0.003 0.000 0.892 54 D CB -0.287 40.517 40.800 0.007 0.000 0.900 54 D HN 0.443 nan 8.370 nan 0.000 0.531 55 A N -0.265 122.570 122.820 0.025 0.000 2.500 55 A HA 0.614 4.936 4.320 0.003 0.000 0.267 55 A C 1.718 179.317 177.584 0.025 0.000 1.290 55 A CA 0.058 52.121 52.037 0.043 0.000 0.928 55 A CB -0.458 18.601 19.000 0.098 0.000 1.066 55 A HN 0.435 nan 8.150 nan 0.000 0.516 56 G N -0.209 108.584 108.800 -0.012 0.000 2.160 56 G HA2 -0.248 3.714 3.960 0.003 0.000 0.251 56 G HA3 -0.248 3.714 3.960 0.003 0.000 0.251 56 G C 0.344 175.207 174.900 -0.061 0.000 1.008 56 G CA 0.520 45.598 45.100 -0.035 0.000 0.724 56 G HN 0.613 nan 8.290 nan 0.000 0.514 57 T N 1.138 115.638 114.554 -0.090 0.000 2.888 57 T HA 0.401 4.753 4.350 0.003 0.000 0.301 57 T C 0.454 175.003 174.700 -0.250 0.000 1.001 57 T CA 0.463 62.458 62.100 -0.176 0.000 1.147 57 T CB 1.112 69.760 68.868 -0.366 0.000 0.931 57 T HN 0.473 nan 8.240 nan 0.000 0.541 58 E N 1.486 121.559 120.200 -0.212 0.000 2.202 58 E HA 0.615 4.967 4.350 0.003 0.000 0.272 58 E C -0.940 175.485 176.600 -0.291 0.000 0.951 58 E CA -0.860 55.395 56.400 -0.242 0.000 0.813 58 E CB 1.897 31.492 29.700 -0.175 0.000 1.151 58 E HN 0.233 nan 8.360 nan 0.000 0.398 59 V N 2.382 122.075 119.914 -0.368 0.000 2.709 59 V HA 0.112 4.234 4.120 0.003 0.000 0.308 59 V C -0.700 175.225 176.094 -0.283 0.000 1.062 59 V CA -0.792 61.286 62.300 -0.369 0.000 0.901 59 V CB 1.879 33.258 31.823 -0.741 0.000 1.003 59 V HN 0.702 nan 8.190 nan 0.000 0.425 60 H N 3.796 122.794 119.070 -0.121 0.000 3.109 60 H HA 0.426 4.984 4.556 0.003 0.000 0.266 60 H C 0.470 175.711 175.328 -0.145 0.000 1.334 60 H CA 0.184 56.177 56.048 -0.092 0.000 1.456 60 H CB 1.019 30.760 29.762 -0.035 0.000 1.587 60 H HN 0.796 nan 8.280 nan 0.000 0.500 61 A N 4.182 126.950 122.820 -0.087 0.000 2.407 61 A HA 0.364 4.686 4.320 0.003 0.000 0.248 61 A C 0.437 177.946 177.584 -0.126 0.000 1.082 61 A CA -0.238 51.750 52.037 -0.082 0.000 0.785 61 A CB 0.390 19.355 19.000 -0.059 0.000 1.020 61 A HN 0.728 nan 8.150 nan 0.000 0.489 62 M N 2.225 121.714 119.600 -0.185 0.000 2.018 62 M HA 0.453 4.935 4.480 0.003 0.000 0.311 62 M C -0.269 175.846 176.300 -0.308 0.000 0.928 62 M CA 0.025 55.145 55.300 -0.301 0.000 0.911 62 M CB 1.624 33.987 32.600 -0.396 0.000 1.447 62 M HN 0.731 nan 8.290 nan 0.000 0.407 63 A N 3.095 125.757 122.820 -0.264 0.000 2.304 63 A HA 0.775 5.097 4.320 0.003 0.000 0.314 63 A C -0.909 176.588 177.584 -0.144 0.000 1.187 63 A CA -0.508 51.430 52.037 -0.166 0.000 0.810 63 A CB 0.428 19.399 19.000 -0.049 0.000 1.183 63 A HN 0.660 nan 8.150 nan 0.000 0.487 64 F N 2.290 122.241 119.950 0.002 0.000 2.543 64 F HA 0.148 4.677 4.527 0.003 0.000 0.375 64 F C 1.433 177.268 175.800 0.057 0.000 1.075 64 F CA 1.177 59.202 58.000 0.041 0.000 1.225 64 F CB 0.206 39.294 39.000 0.147 0.000 1.099 64 F HN 0.836 nan 8.300 nan 0.000 0.561 65 N N 2.016 120.854 118.700 0.230 0.000 2.753 65 N HA -0.222 4.520 4.740 0.003 0.000 0.251 65 N C 0.981 176.558 175.510 0.111 0.000 1.097 65 N CA 1.383 54.528 53.050 0.159 0.000 0.786 65 N CB -1.105 37.489 38.487 0.180 0.000 1.137 65 N HN 1.123 nan 8.380 nan 0.000 0.566 66 G N -2.531 106.314 108.800 0.076 0.000 2.159 66 G HA2 -0.289 3.673 3.960 0.003 0.000 0.256 66 G HA3 -0.289 3.673 3.960 0.003 0.000 0.256 66 G C 0.121 175.051 174.900 0.051 0.000 0.977 66 G CA 1.421 46.547 45.100 0.044 0.000 0.652 66 G HN 1.385 nan 8.290 nan 0.000 0.531 67 T N -2.778 111.826 114.554 0.083 0.000 2.916 67 T HA 0.724 5.076 4.350 0.003 0.000 0.292 67 T C -0.680 174.067 174.700 0.079 0.000 1.055 67 T CA -0.537 61.610 62.100 0.078 0.000 1.009 67 T CB 3.028 71.955 68.868 0.099 0.000 1.118 67 T HN 0.828 nan 8.240 nan 0.000 0.497 68 V N 3.951 123.896 119.914 0.052 0.000 2.376 68 V HA 0.486 4.608 4.120 0.003 0.000 0.287 68 V C -2.074 174.012 176.094 -0.013 0.000 1.015 68 V CA -1.804 60.517 62.300 0.036 0.000 0.834 68 V CB 1.393 33.257 31.823 0.069 0.000 1.001 68 V HN 0.846 nan 8.190 nan 0.000 0.428 69 P HA 0.258 nan 4.420 nan 0.000 0.277 69 P C 0.324 177.690 177.300 0.110 0.000 1.271 69 P CA -0.028 63.071 63.100 -0.003 0.000 0.795 69 P CB 1.062 32.715 31.700 -0.078 0.000 1.101 70 G N 0.459 109.363 108.800 0.173 0.000 2.636 70 G HA2 0.304 4.266 3.960 0.003 0.000 0.246 70 G HA3 0.304 4.266 3.960 0.003 0.000 0.246 70 G C -2.255 172.828 174.900 0.305 0.000 1.216 70 G CA -0.986 44.293 45.100 0.299 0.000 0.854 70 G HN 0.430 nan 8.290 nan 0.000 0.572 71 P HA 0.108 nan 4.420 nan 0.000 0.272 71 P C -0.435 176.993 177.300 0.212 0.000 1.230 71 P CA -0.539 62.725 63.100 0.273 0.000 0.788 71 P CB 1.168 32.998 31.700 0.216 0.000 0.949 72 L N 2.687 123.980 121.223 0.117 0.000 2.319 72 L HA 0.271 4.613 4.340 0.003 0.000 0.280 72 L C 0.246 177.106 176.870 -0.016 0.000 1.099 72 L CA 0.189 54.961 54.840 -0.114 0.000 0.828 72 L CB -0.178 41.728 42.059 -0.255 0.000 1.150 72 L HN 0.307 nan 8.230 nan 0.000 0.442 73 M N 5.022 124.562 119.600 -0.099 0.000 2.238 73 M HA 0.475 4.957 4.480 0.003 0.000 0.350 73 M C -1.032 175.260 176.300 -0.014 0.000 1.138 73 M CA -0.640 54.526 55.300 -0.224 0.000 1.040 73 M CB 1.763 33.858 32.600 -0.843 0.000 1.639 73 M HN 0.275 nan 8.290 nan 0.000 0.451 74 V N 4.478 124.562 119.914 0.284 0.000 2.487 74 V HA 0.748 4.870 4.120 0.003 0.000 0.298 74 V C -0.265 175.945 176.094 0.193 0.000 1.028 74 V CA -0.694 61.628 62.300 0.036 0.000 0.860 74 V CB 1.643 33.232 31.823 -0.390 0.000 0.991 74 V HN 0.764 nan 8.190 nan 0.000 0.427 75 V N 1.819 121.751 119.914 0.029 0.000 3.165 75 V HA 0.740 4.862 4.120 0.003 0.000 0.309 75 V C -1.093 174.910 176.094 -0.153 0.000 1.267 75 V CA -0.891 61.434 62.300 0.041 0.000 1.067 75 V CB 2.258 34.114 31.823 0.054 0.000 1.082 75 V HN 0.825 nan 8.190 nan 0.000 0.451 76 H N -0.374 118.725 119.070 0.049 0.000 2.651 76 H HA 0.577 5.135 4.556 0.003 0.000 0.353 76 H C -0.234 175.102 175.328 0.013 0.000 1.178 76 H CA -0.284 55.790 56.048 0.044 0.000 1.224 76 H CB 1.356 31.140 29.762 0.037 0.000 1.702 76 H HN 0.911 nan 8.280 nan 0.000 0.550 77 Q N 1.172 121.061 119.800 0.148 0.000 2.286 77 Q HA -0.089 4.253 4.340 0.003 0.000 0.290 77 Q C -0.410 175.598 176.000 0.014 0.000 1.049 77 Q CA 0.591 56.435 55.803 0.070 0.000 0.923 77 Q CB 0.160 28.953 28.738 0.092 0.000 1.183 77 Q HN 0.727 nan 8.270 nan 0.000 0.383 78 D N 1.605 121.959 120.400 -0.077 0.000 3.006 78 D HA -0.162 4.480 4.640 0.003 0.000 0.205 78 D C -0.859 175.302 176.300 -0.232 0.000 1.075 78 D CA 1.106 55.007 54.000 -0.165 0.000 1.000 78 D CB -0.609 40.143 40.800 -0.080 0.000 1.097 78 D HN 0.596 nan 8.370 nan 0.000 0.426 79 D N -0.950 119.353 120.400 -0.161 0.000 2.411 79 D HA 0.353 4.995 4.640 0.003 0.000 0.251 79 D C 0.307 176.405 176.300 -0.336 0.000 1.201 79 D CA 0.123 54.062 54.000 -0.101 0.000 0.996 79 D CB 0.358 41.152 40.800 -0.011 0.000 1.101 79 D HN -0.006 nan 8.370 nan 0.000 0.504 80 Y N -0.161 120.032 120.300 -0.179 0.000 2.429 80 Y HA 0.441 4.993 4.550 0.003 0.000 0.342 80 Y C -0.014 175.660 175.900 -0.377 0.000 1.004 80 Y CA -0.862 57.057 58.100 -0.302 0.000 1.075 80 Y CB 1.487 39.818 38.460 -0.214 0.000 1.214 80 Y HN 0.091 nan 8.280 nan 0.000 0.455 81 L N 3.053 123.941 121.223 -0.559 0.000 2.287 81 L HA 0.510 4.852 4.340 0.003 0.000 0.287 81 L C -0.737 175.914 176.870 -0.365 0.000 1.022 81 L CA -0.426 54.121 54.840 -0.488 0.000 0.814 81 L CB 1.086 42.621 42.059 -0.874 0.000 1.217 81 L HN 0.736 nan 8.230 nan 0.000 0.420 82 E N 5.904 126.033 120.200 -0.119 0.000 2.149 82 E HA 0.291 4.642 4.350 0.003 0.000 0.255 82 E C -1.620 175.003 176.600 0.039 0.000 0.888 82 E CA -0.532 55.836 56.400 -0.053 0.000 0.742 82 E CB 1.316 30.979 29.700 -0.062 0.000 1.164 82 E HN 0.572 nan 8.360 nan 0.000 0.422 83 L N 4.397 125.669 121.223 0.082 0.000 2.282 83 L HA 0.447 4.789 4.340 0.003 0.000 0.288 83 L C -0.731 176.209 176.870 0.117 0.000 1.033 83 L CA -0.291 54.637 54.840 0.147 0.000 0.807 83 L CB 1.692 43.880 42.059 0.215 0.000 1.209 83 L HN 0.535 nan 8.230 nan 0.000 0.423 84 T N 6.025 120.641 114.554 0.103 0.000 2.733 84 T HA 0.356 4.708 4.350 0.003 0.000 0.294 84 T C -0.336 174.424 174.700 0.100 0.000 0.956 84 T CA -0.212 61.939 62.100 0.085 0.000 0.987 84 T CB 0.942 69.847 68.868 0.061 0.000 0.920 84 T HN 0.339 nan 8.240 nan 0.000 0.470 85 L N 5.826 127.114 121.223 0.107 0.000 2.313 85 L HA 0.673 5.015 4.340 0.003 0.000 0.283 85 L C -1.094 175.844 176.870 0.112 0.000 1.013 85 L CA -0.489 54.426 54.840 0.126 0.000 0.816 85 L CB 0.806 42.955 42.059 0.151 0.000 1.236 85 L HN 0.591 nan 8.230 nan 0.000 0.419 86 I N 4.555 125.190 120.570 0.109 0.000 2.433 86 I HA 0.401 4.572 4.170 0.003 0.000 0.292 86 I C -0.590 175.579 176.117 0.087 0.000 1.001 86 I CA -0.563 60.790 61.300 0.088 0.000 1.119 86 I CB 1.800 39.844 38.000 0.072 0.000 1.289 86 I HN 0.549 nan 8.210 nan 0.000 0.438 87 N N 7.997 126.750 118.700 0.088 0.000 2.626 87 N HA 0.429 5.171 4.740 0.003 0.000 0.242 87 N C -2.772 172.785 175.510 0.079 0.000 1.005 87 N CA -2.194 50.916 53.050 0.099 0.000 0.905 87 N CB 1.267 39.843 38.487 0.148 0.000 1.128 87 N HN 0.118 nan 8.380 nan 0.000 0.512 88 P HA -0.007 nan 4.420 nan 0.000 0.267 88 P C 0.601 177.932 177.300 0.052 0.000 1.201 88 P CA 0.149 63.279 63.100 0.050 0.000 0.775 88 P CB 0.527 32.252 31.700 0.041 0.000 0.854 89 E N 0.607 120.833 120.200 0.042 0.000 2.333 89 E HA -0.167 4.185 4.350 0.003 0.000 0.198 89 E C 0.832 177.455 176.600 0.038 0.000 1.007 89 E CA 1.462 57.885 56.400 0.039 0.000 0.845 89 E CB -0.824 28.895 29.700 0.031 0.000 0.766 89 E HN 0.477 nan 8.360 nan 0.000 0.507 90 T N -1.641 112.936 114.554 0.038 0.000 3.085 90 T HA 0.012 4.364 4.350 0.003 0.000 0.263 90 T C 0.768 175.495 174.700 0.045 0.000 1.127 90 T CA -0.083 62.039 62.100 0.037 0.000 1.103 90 T CB -0.189 68.698 68.868 0.032 0.000 0.921 90 T HN -0.032 nan 8.240 nan 0.000 0.510 91 N N 1.990 120.724 118.700 0.056 0.000 2.408 91 N HA 0.300 5.042 4.740 0.003 0.000 0.260 91 N C 1.315 176.865 175.510 0.066 0.000 1.242 91 N CA 0.453 53.548 53.050 0.075 0.000 0.959 91 N CB 1.434 39.991 38.487 0.117 0.000 1.201 91 N HN 0.462 nan 8.380 nan 0.000 0.511 92 T N -3.019 111.575 114.554 0.067 0.000 2.975 92 T HA 0.355 4.707 4.350 0.003 0.000 0.257 92 T C 0.504 175.221 174.700 0.027 0.000 1.003 92 T CA -0.015 62.112 62.100 0.045 0.000 0.932 92 T CB -0.066 68.828 68.868 0.043 0.000 1.087 92 T HN 0.208 nan 8.240 nan 0.000 0.512 93 L N 1.746 122.972 121.223 0.005 0.000 2.330 93 L HA 0.630 4.972 4.340 0.003 0.000 0.271 93 L C 0.189 176.896 176.870 -0.273 0.000 1.013 93 L CA -1.371 53.405 54.840 -0.106 0.000 0.816 93 L CB 1.938 43.908 42.059 -0.148 0.000 1.287 93 L HN 0.157 nan 8.230 nan 0.000 0.435 94 M N 2.095 121.562 119.600 -0.223 0.000 2.242 94 M HA 0.300 4.782 4.480 0.003 0.000 0.344 94 M C -1.042 175.010 176.300 -0.413 0.000 1.140 94 M CA 0.409 55.590 55.300 -0.198 0.000 1.160 94 M CB 0.377 32.923 32.600 -0.091 0.000 1.491 94 M HN 0.557 nan 8.290 nan 0.000 0.459 95 H N 2.375 121.473 119.070 0.047 0.000 2.977 95 H HA 0.599 5.157 4.556 0.003 0.000 0.350 95 H C -0.988 174.362 175.328 0.036 0.000 1.238 95 H CA -0.644 55.423 56.048 0.031 0.000 1.124 95 H CB 1.907 31.690 29.762 0.035 0.000 1.866 95 H HN 0.809 nan 8.280 nan 0.000 0.550 96 N N 0.236 119.058 118.700 0.204 0.000 3.364 96 N HA 0.382 5.124 4.740 0.003 0.000 0.294 96 N C -1.552 174.092 175.510 0.224 0.000 1.562 96 N CA -0.690 52.459 53.050 0.165 0.000 0.862 96 N CB 1.851 40.390 38.487 0.086 0.000 1.691 96 N HN 0.618 nan 8.380 nan 0.000 0.572 97 I N -0.407 120.238 120.570 0.124 0.000 2.656 97 I HA 0.446 4.618 4.170 0.003 0.000 0.292 97 I C -1.701 174.340 176.117 -0.126 0.000 1.144 97 I CA -0.567 60.734 61.300 0.002 0.000 1.038 97 I CB 1.790 39.678 38.000 -0.187 0.000 1.244 97 I HN 0.657 nan 8.210 nan 0.000 0.420 98 N N 7.125 125.664 118.700 -0.268 0.000 2.442 98 N HA 0.379 5.121 4.740 0.003 0.000 0.274 98 N C -1.972 173.325 175.510 -0.355 0.000 1.002 98 N CA -0.270 52.626 53.050 -0.257 0.000 0.910 98 N CB 0.983 39.278 38.487 -0.320 0.000 1.244 98 N HN 0.356 nan 8.380 nan 0.000 0.492 99 F N 2.912 122.713 119.950 -0.249 0.000 2.371 99 F HA 0.302 4.830 4.527 0.003 0.000 0.363 99 F C 1.863 177.545 175.800 -0.196 0.000 1.122 99 F CA -0.533 57.295 58.000 -0.286 0.000 1.129 99 F CB 0.914 39.532 39.000 -0.638 0.000 1.173 99 F HN 0.586 nan 8.300 nan 0.000 0.489 100 H N 1.948 121.016 119.070 -0.004 0.000 2.518 100 H HA -0.119 4.439 4.556 0.003 0.000 0.289 100 H C 1.876 177.106 175.328 -0.165 0.000 1.051 100 H CA 0.575 56.638 56.048 0.024 0.000 1.280 100 H CB 0.451 30.343 29.762 0.216 0.000 1.380 100 H HN 0.753 nan 8.280 nan 0.000 0.566 101 A N 1.034 123.629 122.820 -0.375 0.000 2.119 101 A HA 0.267 4.589 4.320 0.003 0.000 0.216 101 A C 1.434 178.617 177.584 -0.668 0.000 1.152 101 A CA 0.494 51.869 52.037 -1.103 0.000 0.708 101 A CB -0.004 18.426 19.000 -0.949 0.000 0.805 101 A HN 0.315 nan 8.150 nan 0.000 0.460 102 A N -0.692 121.699 122.820 -0.715 0.000 2.286 102 A HA 0.599 4.921 4.320 0.003 0.000 0.286 102 A C 0.011 177.415 177.584 -0.301 0.000 1.097 102 A CA -0.073 51.527 52.037 -0.729 0.000 0.821 102 A CB 0.333 18.608 19.000 -1.207 0.000 1.076 102 A HN 0.170 nan 8.150 nan 0.000 0.490 103 T N 0.537 114.990 114.554 -0.169 0.000 2.809 103 T HA 0.680 5.032 4.350 0.003 0.000 0.284 103 T C 0.038 174.711 174.700 -0.045 0.000 0.992 103 T CA 0.549 62.601 62.100 -0.080 0.000 0.957 103 T CB 1.004 69.849 68.868 -0.039 0.000 0.942 103 T HN 2.188 nan 8.240 nan 0.000 0.439 104 G N 1.871 110.649 108.800 -0.037 0.000 2.587 104 G HA2 0.416 4.378 3.960 0.003 0.000 0.686 104 G HA3 0.416 4.378 3.960 0.003 0.000 0.686 104 G C 0.157 175.050 174.900 -0.012 0.000 1.236 104 G CA -0.310 44.782 45.100 -0.014 0.000 0.820 104 G HN 1.783 nan 8.290 nan 0.000 0.645 105 A N -0.182 122.639 122.820 0.002 0.000 2.511 105 A HA 0.091 4.413 4.320 0.003 0.000 0.297 105 A C 1.497 179.084 177.584 0.004 0.000 1.476 105 A CA 1.690 53.732 52.037 0.009 0.000 0.757 105 A CB -1.846 17.166 19.000 0.019 0.000 1.072 105 A HN 2.539 nan 8.150 nan 0.000 0.413 106 L N -3.601 117.621 121.223 -0.000 0.000 3.678 106 L HA -0.289 4.053 4.340 0.003 0.000 0.425 106 L C 1.636 178.498 176.870 -0.012 0.000 1.240 106 L CA 0.800 55.641 54.840 0.001 0.000 0.876 106 L CB -2.025 40.043 42.059 0.015 0.000 1.766 106 L HN 2.350 nan 8.230 nan 0.000 0.917 107 G N -1.942 106.837 108.800 -0.035 0.000 2.179 107 G HA2 0.018 3.980 3.960 0.003 0.000 0.260 107 G HA3 0.018 3.980 3.960 0.003 0.000 0.260 107 G C 1.097 175.970 174.900 -0.044 0.000 0.977 107 G CA 0.620 45.682 45.100 -0.064 0.000 0.641 107 G HN 1.803 nan 8.290 nan 0.000 0.533 108 G N -1.646 107.151 108.800 -0.006 0.000 2.284 108 G HA2 0.154 4.116 3.960 0.003 0.000 0.201 108 G HA3 0.154 4.116 3.960 0.003 0.000 0.201 108 G C 1.963 176.891 174.900 0.047 0.000 0.998 108 G CA 1.067 46.196 45.100 0.048 0.000 0.651 108 G HN 1.817 nan 8.290 nan 0.000 0.489 109 G N 0.975 109.786 108.800 0.018 0.000 2.442 109 G HA2 0.158 4.120 3.960 0.003 0.000 0.219 109 G HA3 0.158 4.120 3.960 0.003 0.000 0.219 109 G C 1.764 176.683 174.900 0.032 0.000 1.141 109 G CA 1.907 47.021 45.100 0.023 0.000 0.763 109 G HN 1.504 nan 8.290 nan 0.000 0.554 110 G N 0.182 108.999 108.800 0.028 0.000 2.509 110 G HA2 0.045 4.007 3.960 0.003 0.000 0.218 110 G HA3 0.045 4.007 3.960 0.003 0.000 0.218 110 G C 1.472 176.392 174.900 0.033 0.000 1.124 110 G CA 0.398 45.514 45.100 0.027 0.000 0.776 110 G HN 0.458 nan 8.290 nan 0.000 0.547 111 L N 0.544 121.792 121.223 0.043 0.000 2.693 111 L HA 0.197 4.539 4.340 0.003 0.000 0.235 111 L C 1.677 178.583 176.870 0.060 0.000 1.127 111 L CA 0.799 55.669 54.840 0.049 0.000 0.914 111 L CB 0.559 42.651 42.059 0.055 0.000 1.193 111 L HN 0.237 nan 8.230 nan 0.000 0.502 112 T N -4.792 109.802 114.554 0.066 0.000 3.252 112 T HA 0.214 4.566 4.350 0.003 0.000 0.286 112 T C 0.304 175.051 174.700 0.078 0.000 1.013 112 T CA -0.431 61.718 62.100 0.081 0.000 0.914 112 T CB -0.089 68.841 68.868 0.104 0.000 1.131 112 T HN 0.072 nan 8.240 nan 0.000 0.529 113 E N 2.648 122.882 120.200 0.057 0.000 2.159 113 E HA 0.309 4.661 4.350 0.003 0.000 0.272 113 E C 0.014 176.645 176.600 0.050 0.000 1.138 113 E CA -0.195 56.233 56.400 0.047 0.000 0.915 113 E CB 0.259 29.974 29.700 0.025 0.000 1.028 113 E HN 0.712 nan 8.360 nan 0.000 0.423 114 I N 0.601 121.212 120.570 0.068 0.000 2.406 114 I HA 0.393 4.565 4.170 0.003 0.000 0.290 114 I C -0.333 175.819 176.117 0.060 0.000 0.999 114 I CA -0.996 60.346 61.300 0.069 0.000 1.124 114 I CB 1.457 39.512 38.000 0.091 0.000 1.289 114 I HN 0.163 nan 8.210 nan 0.000 0.441 115 N N 5.797 124.521 118.700 0.041 0.000 2.408 115 N HA 0.394 5.136 4.740 0.003 0.000 0.260 115 N C -2.623 172.917 175.510 0.050 0.000 1.242 115 N CA -1.284 51.784 53.050 0.030 0.000 0.959 115 N CB 0.412 38.911 38.487 0.020 0.000 1.201 115 N HN 0.444 nan 8.380 nan 0.000 0.511 116 P HA 0.027 nan 4.420 nan 0.000 0.262 116 P C 0.490 177.818 177.300 0.047 0.000 1.182 116 P CA 1.067 64.202 63.100 0.059 0.000 0.761 116 P CB 0.436 32.165 31.700 0.049 0.000 0.795 117 G N 1.607 110.436 108.800 0.049 0.000 2.176 117 G HA2 -0.186 3.776 3.960 0.003 0.000 0.232 117 G HA3 -0.186 3.776 3.960 0.003 0.000 0.232 117 G C -0.069 174.855 174.900 0.041 0.000 0.986 117 G CA -0.337 44.787 45.100 0.040 0.000 0.643 117 G HN 0.537 nan 8.290 nan 0.000 0.522 118 E N -0.156 120.074 120.200 0.050 0.000 2.299 118 E HA 0.647 4.999 4.350 0.003 0.000 0.265 118 E C -0.088 176.547 176.600 0.060 0.000 0.911 118 E CA -0.856 55.573 56.400 0.049 0.000 0.789 118 E CB 1.810 31.539 29.700 0.048 0.000 1.246 118 E HN 0.455 nan 8.360 nan 0.000 0.427 119 K N -0.331 120.102 120.400 0.056 0.000 2.480 119 K HA 0.724 5.045 4.320 0.003 0.000 0.258 119 K C -1.078 175.559 176.600 0.061 0.000 0.990 119 K CA -0.684 55.641 56.287 0.063 0.000 0.857 119 K CB 2.487 35.021 32.500 0.056 0.000 1.384 119 K HN 0.413 nan 8.250 nan 0.000 0.446 120 T N 0.485 115.081 114.554 0.070 0.000 2.853 120 T HA 0.545 4.897 4.350 0.003 0.000 0.311 120 T C -1.722 173.021 174.700 0.072 0.000 1.307 120 T CA -0.814 61.326 62.100 0.068 0.000 1.019 120 T CB 1.025 69.939 68.868 0.076 0.000 1.264 120 T HN 0.577 nan 8.240 nan 0.000 0.497 121 I N 3.526 124.134 120.570 0.064 0.000 2.447 121 I HA 0.528 4.700 4.170 0.003 0.000 0.287 121 I C -1.181 174.979 176.117 0.072 0.000 1.023 121 I CA -0.948 60.390 61.300 0.064 0.000 1.083 121 I CB 1.897 39.920 38.000 0.039 0.000 1.245 121 I HN 0.426 nan 8.210 nan 0.000 0.434 122 L N 7.353 128.635 121.223 0.099 0.000 2.346 122 L HA 0.630 4.972 4.340 0.003 0.000 0.276 122 L C -0.658 176.271 176.870 0.099 0.000 1.006 122 L CA -0.179 54.733 54.840 0.120 0.000 0.817 122 L CB 1.598 43.771 42.059 0.190 0.000 1.272 122 L HN 0.602 nan 8.230 nan 0.000 0.421 123 R N 4.428 124.982 120.500 0.090 0.000 2.621 123 R HA 0.681 5.023 4.340 0.003 0.000 0.292 123 R C -1.903 174.477 176.300 0.133 0.000 0.969 123 R CA -0.567 55.557 56.100 0.039 0.000 0.887 123 R CB 1.387 31.690 30.300 0.006 0.000 1.180 123 R HN 0.678 nan 8.270 nan 0.000 0.450 124 F N 0.667 120.597 119.950 -0.033 0.000 2.601 124 F HA 0.484 5.013 4.527 0.003 0.000 0.309 124 F C -1.361 174.392 175.800 -0.079 0.000 1.089 124 F CA -1.211 56.757 58.000 -0.053 0.000 0.940 124 F CB 1.336 40.236 39.000 -0.166 0.000 1.273 124 F HN 0.308 nan 8.300 nan 0.000 0.450 125 K N 2.407 122.787 120.400 -0.033 0.000 2.258 125 K HA 0.685 5.007 4.320 0.003 0.000 0.284 125 K C -0.366 176.110 176.600 -0.207 0.000 1.051 125 K CA -0.505 55.510 56.287 -0.453 0.000 0.923 125 K CB 1.238 33.441 32.500 -0.495 0.000 1.046 125 K HN 0.947 nan 8.250 nan 0.000 0.474 126 A N 4.010 126.632 122.820 -0.329 0.000 2.915 126 A HA 0.066 4.388 4.320 0.003 0.000 0.292 126 A C 1.052 178.573 177.584 -0.104 0.000 1.632 126 A CA -0.255 51.705 52.037 -0.129 0.000 1.337 126 A CB -0.639 18.265 19.000 -0.160 0.000 1.111 126 A HN 0.935 nan 8.150 nan 0.000 0.569 127 T N -1.102 113.409 114.554 -0.072 0.000 3.055 127 T HA 0.086 4.438 4.350 0.003 0.000 0.265 127 T C 0.643 175.351 174.700 0.014 0.000 1.111 127 T CA 0.836 62.909 62.100 -0.045 0.000 1.118 127 T CB -0.176 68.671 68.868 -0.036 0.000 0.909 127 T HN 0.514 nan 8.240 nan 0.000 0.501 128 K N 2.617 123.042 120.400 0.042 0.000 2.292 128 K HA 0.466 4.788 4.320 0.003 0.000 0.257 128 K C -2.997 173.757 176.600 0.256 0.000 0.940 128 K CA -2.466 53.911 56.287 0.150 0.000 0.811 128 K CB 2.180 34.812 32.500 0.220 0.000 1.120 128 K HN 0.104 nan 8.250 nan 0.000 0.428 129 P HA 0.336 nan 4.420 nan 0.000 0.284 129 P C -0.267 177.061 177.300 0.046 0.000 1.253 129 P CA -0.049 63.205 63.100 0.256 0.000 0.800 129 P CB 1.616 33.488 31.700 0.286 0.000 0.961 130 G N 0.839 109.536 108.800 -0.172 0.000 2.359 130 G HA2 0.320 4.282 3.960 0.003 0.000 0.293 130 G HA3 0.320 4.282 3.960 0.003 0.000 0.293 130 G C -1.172 173.331 174.900 -0.662 0.000 1.300 130 G CA -0.364 44.038 45.100 -1.163 0.000 0.888 130 G HN 0.493 nan 8.290 nan 0.000 0.541 131 V N -2.057 117.385 119.914 -0.788 0.000 2.532 131 V HA 0.930 5.052 4.120 0.003 0.000 0.295 131 V C -0.517 175.318 176.094 -0.432 0.000 1.041 131 V CA -0.951 61.159 62.300 -0.317 0.000 0.926 131 V CB 0.979 32.683 31.823 -0.199 0.000 0.992 131 V HN 0.779 nan 8.190 nan 0.000 0.457 132 F N 1.436 121.353 119.950 -0.055 0.000 2.578 132 F HA 0.649 5.178 4.527 0.003 0.000 0.311 132 F C 0.065 175.857 175.800 -0.014 0.000 1.094 132 F CA -0.994 57.015 58.000 0.015 0.000 0.923 132 F CB 2.249 41.295 39.000 0.078 0.000 1.230 132 F HN 0.410 nan 8.300 nan 0.000 0.450 133 V N 2.559 122.554 119.914 0.136 0.000 2.881 133 V HA 0.178 4.300 4.120 0.003 0.000 0.303 133 V C -0.850 175.120 176.094 -0.207 0.000 1.070 133 V CA -0.206 62.019 62.300 -0.126 0.000 1.074 133 V CB 0.982 32.657 31.823 -0.246 0.000 1.012 133 V HN 0.641 nan 8.190 nan 0.000 0.482 134 Y N 2.606 122.742 120.300 -0.273 0.000 2.512 134 Y HA 0.870 5.422 4.550 0.003 0.000 0.348 134 Y C -0.642 175.084 175.900 -0.289 0.000 0.990 134 Y CA -1.440 56.377 58.100 -0.471 0.000 1.033 134 Y CB 1.423 39.418 38.460 -0.775 0.000 1.259 134 Y HN 0.861 nan 8.280 nan 0.000 0.461 135 H N 0.164 119.201 119.070 -0.055 0.000 3.037 135 H HA 0.500 5.058 4.556 0.003 0.000 0.336 135 H C -1.464 174.009 175.328 0.241 0.000 1.323 135 H CA -1.506 54.620 56.048 0.131 0.000 1.159 135 H CB 0.722 30.498 29.762 0.023 0.000 1.882 135 H HN 1.141 nan 8.280 nan 0.000 0.535 136 C N 1.849 121.468 119.300 0.533 0.000 2.657 136 C HA 0.797 5.259 4.460 0.003 0.000 0.404 136 C C 0.656 175.851 174.990 0.342 0.000 1.291 136 C CA 0.672 59.916 59.018 0.376 0.000 2.218 136 C CB -0.870 27.041 27.740 0.285 0.000 2.687 136 C HN 1.078 nan 8.230 nan 0.000 0.634 137 A N 5.859 128.783 122.820 0.172 0.000 3.277 137 A HA 0.515 4.837 4.320 0.003 0.000 0.281 137 A C -2.979 174.621 177.584 0.028 0.000 1.179 137 A CA -0.637 51.490 52.037 0.150 0.000 0.879 137 A CB 0.197 19.326 19.000 0.215 0.000 1.374 137 A HN 0.706 nan 8.150 nan 0.000 0.590 138 P HA 0.367 nan 4.420 nan 0.000 0.276 138 P C -2.662 174.616 177.300 -0.036 0.000 1.243 138 P CA -1.017 62.010 63.100 -0.122 0.000 0.768 138 P CB 0.280 31.784 31.700 -0.326 0.000 0.856 139 P HA -0.007 nan 4.420 nan 0.000 0.261 139 P C 1.126 178.439 177.300 0.021 0.000 1.173 139 P CA 1.550 64.660 63.100 0.017 0.000 0.760 139 P CB 0.046 31.753 31.700 0.012 0.000 0.783 140 G N 2.924 111.749 108.800 0.043 0.000 2.225 140 G HA2 -0.299 3.663 3.960 0.003 0.000 0.254 140 G HA3 -0.299 3.663 3.960 0.003 0.000 0.254 140 G C 0.442 175.404 174.900 0.104 0.000 0.988 140 G CA 0.232 45.363 45.100 0.051 0.000 0.625 140 G HN 0.530 nan 8.290 nan 0.000 0.527 141 M N 0.613 120.295 119.600 0.136 0.000 3.262 141 M HA 0.268 4.749 4.480 0.003 0.000 0.450 141 M C 1.586 178.065 176.300 0.299 0.000 1.524 141 M CA -0.199 55.279 55.300 0.298 0.000 0.770 141 M CB 1.215 34.054 32.600 0.398 0.000 1.459 141 M HN 0.020 nan 8.290 nan 0.000 0.517 142 V N 1.811 121.837 119.914 0.187 0.000 2.237 142 V HA -0.140 3.982 4.120 0.003 0.000 0.245 142 V C -0.460 175.749 176.094 0.191 0.000 1.046 142 V CA 2.058 64.460 62.300 0.169 0.000 1.007 142 V CB -1.545 30.359 31.823 0.136 0.000 0.638 142 V HN 0.358 nan 8.190 nan 0.000 0.445 143 P HA -0.203 nan 4.420 nan 0.000 0.218 143 P C 1.459 178.876 177.300 0.195 0.000 1.149 143 P CA 1.672 64.836 63.100 0.107 0.000 0.817 143 P CB -0.185 31.535 31.700 0.033 0.000 0.785 144 W N 1.340 122.687 121.300 0.078 0.000 2.338 144 W HA -0.169 4.493 4.660 0.003 0.000 0.304 144 W C 2.464 179.066 176.519 0.139 0.000 1.212 144 W CA 1.612 59.007 57.345 0.082 0.000 1.264 144 W CB -1.276 28.280 29.460 0.161 0.000 1.142 144 W HN 0.097 nan 8.180 nan 0.000 0.512 145 H N -1.421 117.670 119.070 0.034 0.000 2.363 145 H HA -0.124 4.434 4.556 0.003 0.000 0.301 145 H C 2.190 177.475 175.328 -0.072 0.000 1.074 145 H CA 1.950 57.921 56.048 -0.128 0.000 1.354 145 H CB -0.401 29.369 29.762 0.014 0.000 1.397 145 H HN -0.008 nan 8.280 nan 0.000 0.516 146 V N 1.344 121.329 119.914 0.120 0.000 2.295 146 V HA -0.201 3.921 4.120 0.003 0.000 0.246 146 V C 2.723 178.815 176.094 -0.004 0.000 1.049 146 V CA 1.721 64.040 62.300 0.032 0.000 1.024 146 V CB -0.539 31.244 31.823 -0.066 0.000 0.648 146 V HN 0.388 nan 8.190 nan 0.000 0.447 147 V N -2.679 117.256 119.914 0.035 0.000 3.510 147 V HA 0.071 4.192 4.120 0.003 0.000 0.270 147 V C 1.627 177.811 176.094 0.150 0.000 1.201 147 V CA 1.504 63.860 62.300 0.093 0.000 1.166 147 V CB -0.237 31.717 31.823 0.219 0.000 0.825 147 V HN 0.422 nan 8.190 nan 0.000 0.484 148 S N 0.776 116.493 115.700 0.028 0.000 2.634 148 S HA 0.482 4.954 4.470 0.003 0.000 0.221 148 S C 1.564 176.216 174.600 0.086 0.000 0.952 148 S CA 0.636 58.853 58.200 0.029 0.000 0.930 148 S CB 0.236 63.236 63.200 -0.333 0.000 0.780 148 S HN 1.325 nan 8.310 nan 0.000 0.498 149 G N 1.624 110.443 108.800 0.033 0.000 2.157 149 G HA2 -0.259 3.703 3.960 0.003 0.000 0.239 149 G HA3 -0.259 3.703 3.960 0.003 0.000 0.239 149 G C 0.200 175.087 174.900 -0.021 0.000 0.982 149 G CA 0.063 45.159 45.100 -0.007 0.000 0.650 149 G HN 0.492 nan 8.290 nan 0.000 0.527 150 M N 1.647 121.222 119.600 -0.042 0.000 3.586 150 M HA 0.420 4.902 4.480 0.003 0.000 0.225 150 M C 0.300 176.745 176.300 0.241 0.000 1.428 150 M CA 0.157 55.427 55.300 -0.050 0.000 1.613 150 M CB -0.644 31.834 32.600 -0.204 0.000 1.063 150 M HN 0.580 nan 8.290 nan 0.000 0.593 151 N N 0.067 118.903 118.700 0.228 0.000 2.710 151 N HA 0.885 5.627 4.740 0.003 0.000 0.257 151 N C -0.801 174.591 175.510 -0.196 0.000 1.327 151 N CA -0.841 52.256 53.050 0.079 0.000 0.861 151 N CB 1.401 39.891 38.487 0.004 0.000 1.532 151 N HN 0.193 nan 8.380 nan 0.000 0.499 152 G N -0.856 107.474 108.800 -0.784 0.000 2.677 152 G HA2 0.886 4.848 3.960 0.003 0.000 0.283 152 G HA3 0.886 4.848 3.960 0.003 0.000 0.283 152 G C -1.806 172.557 174.900 -0.895 0.000 1.221 152 G CA -0.267 44.334 45.100 -0.831 0.000 0.851 152 G HN 1.107 nan 8.290 nan 0.000 0.504 153 A N -0.977 121.411 122.820 -0.720 0.000 2.610 153 A HA 0.816 5.138 4.320 0.003 0.000 0.291 153 A C -1.047 176.506 177.584 -0.051 0.000 1.086 153 A CA -0.118 51.714 52.037 -0.342 0.000 0.677 153 A CB 1.182 19.935 19.000 -0.412 0.000 1.278 153 A HN 1.941 nan 8.150 nan 0.000 0.414 154 I N -1.740 118.889 120.570 0.099 0.000 3.002 154 I HA 0.870 5.042 4.170 0.003 0.000 0.310 154 I C -0.748 175.405 176.117 0.060 0.000 1.087 154 I CA -1.182 60.172 61.300 0.090 0.000 1.017 154 I CB 2.264 40.387 38.000 0.204 0.000 1.226 154 I HN 0.794 nan 8.210 nan 0.000 0.443 155 M N 4.602 124.209 119.600 0.012 0.000 2.253 155 M HA 0.559 5.041 4.480 0.003 0.000 0.314 155 M C -1.938 174.402 176.300 0.067 0.000 1.019 155 M CA -0.671 54.651 55.300 0.037 0.000 0.932 155 M CB 1.872 34.444 32.600 -0.046 0.000 1.606 155 M HN 0.536 nan 8.290 nan 0.000 0.430 156 V N 6.781 126.797 119.914 0.171 0.000 2.275 156 V HA 0.348 4.470 4.120 0.003 0.000 0.272 156 V C -0.090 176.118 176.094 0.189 0.000 1.028 156 V CA -0.573 61.809 62.300 0.137 0.000 0.810 156 V CB 0.803 32.746 31.823 0.199 0.000 1.043 156 V HN 0.829 nan 8.190 nan 0.000 0.453 157 L N 6.952 128.173 121.223 -0.002 0.000 2.417 157 L HA 0.368 4.710 4.340 0.003 0.000 0.268 157 L C -2.115 174.822 176.870 0.111 0.000 1.158 157 L CA -1.578 53.258 54.840 -0.006 0.000 0.819 157 L CB 1.071 42.987 42.059 -0.239 0.000 1.112 157 L HN 0.357 nan 8.230 nan 0.000 0.458 158 P HA 0.102 nan 4.420 nan 0.000 0.269 158 P C -0.017 177.409 177.300 0.211 0.000 1.215 158 P CA -0.214 62.973 63.100 0.144 0.000 0.780 158 P CB 0.513 32.269 31.700 0.093 0.000 0.898 159 R N 2.037 122.635 120.500 0.164 0.000 2.152 159 R HA -0.132 4.210 4.340 0.003 0.000 0.232 159 R C 1.384 177.710 176.300 0.044 0.000 1.117 159 R CA 1.180 57.337 56.100 0.095 0.000 0.981 159 R CB -0.232 30.083 30.300 0.024 0.000 0.870 159 R HN 0.637 nan 8.270 nan 0.000 0.451 160 E N 0.769 121.019 120.200 0.084 0.000 2.444 160 E HA 0.115 4.467 4.350 0.003 0.000 0.191 160 E C 0.563 177.218 176.600 0.093 0.000 1.041 160 E CA 0.517 56.977 56.400 0.101 0.000 0.883 160 E CB 0.162 29.960 29.700 0.163 0.000 1.024 160 E HN 0.256 nan 8.360 nan 0.000 0.470 161 G N 1.148 109.971 108.800 0.039 0.000 2.782 161 G HA2 -0.251 3.711 3.960 0.003 0.000 0.228 161 G HA3 -0.251 3.711 3.960 0.003 0.000 0.228 161 G C -0.437 174.321 174.900 -0.236 0.000 1.372 161 G CA -0.232 44.808 45.100 -0.101 0.000 0.862 161 G HN 0.227 nan 8.290 nan 0.000 0.547 162 L N 0.351 121.336 121.223 -0.396 0.000 2.418 162 L HA 0.694 5.036 4.340 0.003 0.000 0.265 162 L C 0.664 177.181 176.870 -0.590 0.000 1.143 162 L CA -0.529 54.032 54.840 -0.466 0.000 0.809 162 L CB 1.114 42.882 42.059 -0.486 0.000 1.124 162 L HN 0.723 nan 8.230 nan 0.000 0.456 163 H N -1.475 117.541 119.070 -0.089 0.000 2.980 163 H HA 0.305 4.863 4.556 0.003 0.000 0.367 163 H C -0.999 174.309 175.328 -0.033 0.000 1.206 163 H CA -0.950 55.052 56.048 -0.077 0.000 1.126 163 H CB 1.427 31.162 29.762 -0.044 0.000 1.838 163 H HN 0.631 nan 8.280 nan 0.000 0.552 164 D N -0.185 120.182 120.400 -0.054 0.000 2.478 164 D HA 0.144 4.786 4.640 0.003 0.000 0.274 164 D C 1.590 177.902 176.300 0.020 0.000 1.234 164 D CA -0.325 53.586 54.000 -0.148 0.000 1.069 164 D CB 0.007 40.618 40.800 -0.316 0.000 1.113 164 D HN 0.655 nan 8.370 nan 0.000 0.571 165 G N -1.111 107.701 108.800 0.020 0.000 2.498 165 G HA2 -0.236 3.726 3.960 0.003 0.000 0.219 165 G HA3 -0.236 3.726 3.960 0.003 0.000 0.219 165 G C 0.946 175.862 174.900 0.028 0.000 1.119 165 G CA 0.549 45.671 45.100 0.037 0.000 0.766 165 G HN 0.476 nan 8.290 nan 0.000 0.552 166 K N -0.525 119.886 120.400 0.019 0.000 2.372 166 K HA 0.406 4.728 4.320 0.003 0.000 0.200 166 K C 1.425 178.026 176.600 0.002 0.000 1.022 166 K CA 0.438 56.730 56.287 0.009 0.000 1.125 166 K CB 0.729 33.233 32.500 0.008 0.000 0.855 166 K HN 0.199 nan 8.250 nan 0.000 0.524 167 G N 0.995 109.802 108.800 0.012 0.000 2.175 167 G HA2 -0.231 3.731 3.960 0.003 0.000 0.244 167 G HA3 -0.231 3.731 3.960 0.003 0.000 0.244 167 G C -0.271 174.678 174.900 0.082 0.000 0.982 167 G CA -0.320 44.772 45.100 -0.015 0.000 0.641 167 G HN 0.054 nan 8.290 nan 0.000 0.527 168 K N 1.033 121.474 120.400 0.068 0.000 2.249 168 K HA 0.666 4.988 4.320 0.003 0.000 0.280 168 K C 0.842 177.463 176.600 0.035 0.000 1.033 168 K CA 0.322 56.640 56.287 0.052 0.000 0.946 168 K CB 1.228 33.713 32.500 -0.025 0.000 1.005 168 K HN 0.711 nan 8.250 nan 0.000 0.469 169 A N 3.780 126.597 122.820 -0.005 0.000 2.498 169 A HA 0.256 4.578 4.320 0.003 0.000 0.239 169 A C -0.144 177.244 177.584 -0.327 0.000 1.068 169 A CA -0.042 51.815 52.037 -0.300 0.000 0.766 169 A CB -0.063 18.796 19.000 -0.236 0.000 1.003 169 A HN 0.640 nan 8.150 nan 0.000 0.497 170 L N 2.674 123.639 121.223 -0.429 0.000 2.345 170 L HA 0.362 4.704 4.340 0.003 0.000 0.274 170 L C -0.434 176.337 176.870 -0.164 0.000 0.999 170 L CA -0.198 54.363 54.840 -0.464 0.000 0.849 170 L CB 1.948 43.512 42.059 -0.824 0.000 1.220 170 L HN 0.701 nan 8.230 nan 0.000 0.422 171 T N 1.735 116.307 114.554 0.029 0.000 2.772 171 T HA 0.444 4.795 4.350 0.003 0.000 0.288 171 T C -0.498 174.328 174.700 0.211 0.000 0.994 171 T CA -0.435 61.667 62.100 0.004 0.000 0.951 171 T CB 0.510 69.323 68.868 -0.090 0.000 0.933 171 T HN 0.285 nan 8.240 nan 0.000 0.447 172 Y N 0.696 121.121 120.300 0.209 0.000 2.316 172 Y HA 0.531 5.083 4.550 0.003 0.000 0.324 172 Y C 0.749 176.623 175.900 -0.043 0.000 1.267 172 Y CA -1.239 56.855 58.100 -0.010 0.000 1.311 172 Y CB 0.553 38.948 38.460 -0.108 0.000 1.267 172 Y HN 0.399 nan 8.280 nan 0.000 0.516 173 D N 0.471 120.940 120.400 0.115 0.000 2.271 173 D HA 0.020 4.662 4.640 0.003 0.000 0.206 173 D C -0.051 176.306 176.300 0.095 0.000 0.967 173 D CA 0.973 55.008 54.000 0.058 0.000 0.867 173 D CB 0.335 41.150 40.800 0.026 0.000 0.960 173 D HN 0.743 nan 8.370 nan 0.000 0.509 174 K N -0.318 120.161 120.400 0.130 0.000 2.579 174 K HA 0.568 4.889 4.320 0.003 0.000 0.284 174 K C -1.495 175.027 176.600 -0.131 0.000 0.990 174 K CA -0.850 55.444 56.287 0.012 0.000 0.880 174 K CB 2.292 34.718 32.500 -0.123 0.000 1.488 174 K HN -0.078 nan 8.250 nan 0.000 0.425 175 I N 1.049 121.450 120.570 -0.282 0.000 2.686 175 I HA 0.525 4.697 4.170 0.003 0.000 0.295 175 I C -1.918 173.962 176.117 -0.395 0.000 1.114 175 I CA -0.871 60.204 61.300 -0.375 0.000 1.038 175 I CB 1.747 39.493 38.000 -0.424 0.000 1.238 175 I HN 0.728 nan 8.210 nan 0.000 0.420 176 Y N 5.706 125.955 120.300 -0.084 0.000 2.499 176 Y HA 0.446 4.998 4.550 0.003 0.000 0.347 176 Y C -1.190 174.686 175.900 -0.040 0.000 0.987 176 Y CA -0.576 57.455 58.100 -0.116 0.000 1.044 176 Y CB 1.845 40.194 38.460 -0.185 0.000 1.245 176 Y HN 0.421 nan 8.280 nan 0.000 0.461 177 Y N 2.377 122.669 120.300 -0.014 0.000 2.345 177 Y HA 0.669 5.221 4.550 0.003 0.000 0.331 177 Y C -1.532 174.270 175.900 -0.163 0.000 0.959 177 Y CA -1.881 56.173 58.100 -0.076 0.000 1.204 177 Y CB 0.835 39.261 38.460 -0.057 0.000 1.135 177 Y HN 0.341 nan 8.280 nan 0.000 0.477 178 V N 6.559 126.206 119.914 -0.445 0.000 2.333 178 V HA 0.542 4.664 4.120 0.003 0.000 0.274 178 V C 0.521 176.060 176.094 -0.925 0.000 1.028 178 V CA -0.415 61.436 62.300 -0.749 0.000 0.851 178 V CB 1.038 32.393 31.823 -0.780 0.000 1.000 178 V HN 0.990 nan 8.190 nan 0.000 0.456 179 G N 3.578 111.805 108.800 -0.956 0.000 2.322 179 G HA2 0.531 4.493 3.960 0.003 0.000 0.309 179 G HA3 0.531 4.493 3.960 0.003 0.000 0.309 179 G C -0.525 174.197 174.900 -0.296 0.000 1.121 179 G CA -0.317 44.418 45.100 -0.609 0.000 0.886 179 G HN 0.701 nan 8.290 nan 0.000 0.447 180 E N 1.352 121.467 120.200 -0.142 0.000 2.175 180 E HA 0.423 4.775 4.350 0.003 0.000 0.278 180 E C -0.756 175.804 176.600 -0.067 0.000 0.969 180 E CA -0.683 55.760 56.400 0.071 0.000 0.796 180 E CB 1.260 31.141 29.700 0.303 0.000 1.104 180 E HN 0.345 nan 8.360 nan 0.000 0.395 181 Q N 3.499 123.193 119.800 -0.177 0.000 2.330 181 Q HA 0.212 4.554 4.340 0.003 0.000 0.269 181 Q C -1.787 173.935 176.000 -0.463 0.000 1.022 181 Q CA -0.822 54.745 55.803 -0.394 0.000 0.796 181 Q CB 1.341 29.672 28.738 -0.677 0.000 1.271 181 Q HN 0.528 nan 8.270 nan 0.000 0.450 182 D N 3.379 123.565 120.400 -0.357 0.000 2.249 182 D HA 0.305 4.947 4.640 0.003 0.000 0.246 182 D C -0.776 175.302 176.300 -0.370 0.000 1.114 182 D CA -0.148 53.669 54.000 -0.306 0.000 0.854 182 D CB 0.448 41.177 40.800 -0.117 0.000 1.132 182 D HN 0.216 nan 8.370 nan 0.000 0.461 183 F N 0.976 120.756 119.950 -0.282 0.000 2.507 183 F HA 0.371 4.900 4.527 0.003 0.000 0.327 183 F C -0.393 175.144 175.800 -0.437 0.000 1.068 183 F CA -1.067 56.814 58.000 -0.199 0.000 0.965 183 F CB 1.489 40.377 39.000 -0.186 0.000 1.192 183 F HN 0.192 nan 8.300 nan 0.000 0.476 184 Y N 1.608 122.075 120.300 0.279 0.000 2.787 184 Y HA 0.480 5.032 4.550 0.003 0.000 0.352 184 Y C -0.629 175.378 175.900 0.178 0.000 1.027 184 Y CA -0.966 57.252 58.100 0.197 0.000 1.219 184 Y CB 0.934 39.477 38.460 0.138 0.000 1.110 184 Y HN 0.138 nan 8.280 nan 0.000 0.614 185 V N 4.417 124.488 119.914 0.261 0.000 2.432 185 V HA 0.346 4.468 4.120 0.003 0.000 0.275 185 V C -2.108 174.211 176.094 0.375 0.000 1.043 185 V CA -2.267 60.179 62.300 0.243 0.000 0.925 185 V CB 1.215 33.060 31.823 0.035 0.000 0.985 185 V HN 0.402 nan 8.190 nan 0.000 0.466 186 P HA 0.296 nan 4.420 nan 0.000 0.269 186 P C -0.449 177.014 177.300 0.273 0.000 1.215 186 P CA -0.084 63.190 63.100 0.289 0.000 0.780 186 P CB 0.576 32.471 31.700 0.325 0.000 0.898 187 R N 1.290 121.871 120.500 0.134 0.000 2.807 187 R HA 0.356 4.698 4.340 0.003 0.000 0.276 187 R C -0.276 176.026 176.300 0.004 0.000 0.979 187 R CA -0.850 55.251 56.100 0.003 0.000 0.928 187 R CB 1.369 31.586 30.300 -0.140 0.000 1.191 187 R HN 0.510 nan 8.270 nan 0.000 0.471 188 D N -0.165 120.217 120.400 -0.029 0.000 2.451 188 D HA -0.055 4.587 4.640 0.003 0.000 0.259 188 D C 0.769 177.050 176.300 -0.033 0.000 1.201 188 D CA -0.524 53.464 54.000 -0.021 0.000 1.028 188 D CB 0.435 41.217 40.800 -0.030 0.000 1.095 188 D HN 0.644 nan 8.370 nan 0.000 0.539 189 E N -0.707 119.479 120.200 -0.023 0.000 2.331 189 E HA -0.234 4.118 4.350 0.003 0.000 0.199 189 E C 0.527 177.105 176.600 -0.036 0.000 1.008 189 E CA 0.757 57.142 56.400 -0.025 0.000 0.843 189 E CB -0.416 29.274 29.700 -0.016 0.000 0.761 189 E HN 0.281 nan 8.360 nan 0.000 0.507 190 N N 0.299 118.972 118.700 -0.045 0.000 2.336 190 N HA 0.052 4.794 4.740 0.003 0.000 0.189 190 N C 0.980 176.444 175.510 -0.076 0.000 1.113 190 N CA 0.907 53.926 53.050 -0.051 0.000 0.858 190 N CB 1.194 39.655 38.487 -0.044 0.000 0.970 190 N HN 0.462 nan 8.380 nan 0.000 0.471 191 G N 0.647 109.386 108.800 -0.102 0.000 2.175 191 G HA2 -0.266 3.696 3.960 0.003 0.000 0.244 191 G HA3 -0.266 3.696 3.960 0.003 0.000 0.244 191 G C -0.062 174.684 174.900 -0.256 0.000 0.982 191 G CA -0.016 44.985 45.100 -0.165 0.000 0.641 191 G HN 0.224 nan 8.290 nan 0.000 0.527 192 K N 0.225 120.516 120.400 -0.181 0.000 2.205 192 K HA 0.603 4.925 4.320 0.003 0.000 0.279 192 K C 0.186 176.689 176.600 -0.163 0.000 1.027 192 K CA -0.610 55.576 56.287 -0.168 0.000 0.932 192 K CB 0.386 32.847 32.500 -0.065 0.000 1.032 192 K HN 0.277 nan 8.250 nan 0.000 0.466 193 Y N 1.698 122.008 120.300 0.017 0.000 2.511 193 Y HA 0.003 4.555 4.550 0.003 0.000 0.332 193 Y C 0.799 176.696 175.900 -0.005 0.000 1.177 193 Y CA 0.238 58.358 58.100 0.032 0.000 1.422 193 Y CB 0.571 39.061 38.460 0.050 0.000 1.271 193 Y HN 0.270 nan 8.280 nan 0.000 0.550 194 K N 3.516 124.008 120.400 0.153 0.000 2.118 194 K HA 0.394 4.716 4.320 0.003 0.000 0.264 194 K C -0.659 175.875 176.600 -0.110 0.000 1.000 194 K CA -0.843 55.412 56.287 -0.054 0.000 0.929 194 K CB 0.932 33.340 32.500 -0.152 0.000 1.021 194 K HN 0.509 nan 8.250 nan 0.000 0.463 195 K N 1.575 121.797 120.400 -0.296 0.000 2.328 195 K HA 0.412 4.734 4.320 0.003 0.000 0.246 195 K C -1.270 175.069 176.600 -0.436 0.000 0.955 195 K CA -0.790 55.391 56.287 -0.177 0.000 0.817 195 K CB 1.398 33.855 32.500 -0.071 0.000 1.208 195 K HN 0.389 nan 8.250 nan 0.000 0.432 196 Y N 0.005 120.407 120.300 0.170 0.000 2.545 196 Y HA 0.154 4.706 4.550 0.003 0.000 0.348 196 Y C 1.026 177.071 175.900 0.241 0.000 1.002 196 Y CA -0.798 57.403 58.100 0.169 0.000 1.039 196 Y CB 1.954 40.492 38.460 0.131 0.000 1.271 196 Y HN 0.639 nan 8.280 nan 0.000 0.467 197 E N 1.463 121.820 120.200 0.262 0.000 2.072 197 E HA 0.094 4.446 4.350 0.003 0.000 0.190 197 E C 0.041 176.745 176.600 0.173 0.000 0.982 197 E CA 1.054 57.571 56.400 0.194 0.000 0.803 197 E CB 0.218 29.985 29.700 0.112 0.000 0.755 197 E HN 0.547 nan 8.360 nan 0.000 0.453 198 A N 0.097 122.923 122.820 0.011 0.000 2.423 198 A HA 0.419 4.741 4.320 0.003 0.000 0.304 198 A C -2.225 175.070 177.584 -0.483 0.000 1.104 198 A CA -1.492 50.447 52.037 -0.165 0.000 0.757 198 A CB 0.979 19.960 19.000 -0.031 0.000 1.313 198 A HN -0.199 nan 8.150 nan 0.000 0.423 199 P HA -0.142 nan 4.420 nan 0.000 0.215 199 P C 1.676 179.033 177.300 0.095 0.000 1.157 199 P CA 2.320 65.248 63.100 -0.287 0.000 0.874 199 P CB 0.160 31.823 31.700 -0.060 0.000 0.790 200 G N -0.309 108.569 108.800 0.129 0.000 2.450 200 G HA2 -0.253 3.709 3.960 0.003 0.000 0.220 200 G HA3 -0.253 3.709 3.960 0.003 0.000 0.220 200 G C 1.157 176.043 174.900 -0.023 0.000 1.130 200 G CA 0.856 46.017 45.100 0.101 0.000 0.760 200 G HN 0.186 nan 8.290 nan 0.000 0.557 201 D N 0.946 121.321 120.400 -0.041 0.000 2.182 201 D HA -0.042 4.600 4.640 0.003 0.000 0.201 201 D C 2.550 178.731 176.300 -0.198 0.000 0.986 201 D CA 1.190 55.179 54.000 -0.017 0.000 0.847 201 D CB -0.185 40.688 40.800 0.122 0.000 0.942 201 D HN 0.375 nan 8.370 nan 0.000 0.467 202 A N -0.687 121.843 122.820 -0.483 0.000 2.275 202 A HA -0.012 4.310 4.320 0.003 0.000 0.212 202 A C 1.737 179.078 177.584 -0.406 0.000 1.201 202 A CA -0.144 51.325 52.037 -0.946 0.000 0.843 202 A CB -0.462 17.881 19.000 -1.095 0.000 0.873 202 A HN 0.196 nan 8.150 nan 0.000 0.492 203 Y N 1.087 121.139 120.300 -0.413 0.000 2.053 203 Y HA -0.280 4.272 4.550 0.003 0.000 0.277 203 Y C 2.228 177.878 175.900 -0.416 0.000 1.159 203 Y CA 2.544 60.269 58.100 -0.626 0.000 1.125 203 Y CB -0.182 37.757 38.460 -0.868 0.000 0.969 203 Y HN 0.470 nan 8.280 nan 0.000 0.492 204 E N -0.378 119.764 120.200 -0.096 0.000 2.058 204 E HA -0.235 4.116 4.350 0.003 0.000 0.194 204 E C 1.839 178.362 176.600 -0.128 0.000 0.997 204 E CA 1.402 57.754 56.400 -0.080 0.000 0.801 204 E CB -0.174 29.528 29.700 0.004 0.000 0.746 204 E HN 0.535 nan 8.360 nan 0.000 0.450 205 D N -0.257 120.090 120.400 -0.090 0.000 2.117 205 D HA -0.109 4.533 4.640 0.003 0.000 0.197 205 D C 1.955 178.230 176.300 -0.041 0.000 0.987 205 D CA 1.244 55.236 54.000 -0.015 0.000 0.829 205 D CB -0.392 40.468 40.800 0.100 0.000 0.961 205 D HN 0.103 nan 8.370 nan 0.000 0.460 206 T N 0.350 114.827 114.554 -0.129 0.000 2.777 206 T HA -0.073 4.279 4.350 0.003 0.000 0.266 206 T C 2.244 176.858 174.700 -0.145 0.000 1.040 206 T CA 0.608 62.664 62.100 -0.074 0.000 1.141 206 T CB -0.298 68.545 68.868 -0.042 0.000 0.868 206 T HN -0.032 nan 8.240 nan 0.000 0.444 207 V N 1.770 121.481 119.914 -0.339 0.000 2.407 207 V HA -0.187 3.935 4.120 0.003 0.000 0.248 207 V C 2.498 178.497 176.094 -0.158 0.000 1.055 207 V CA 1.622 63.732 62.300 -0.317 0.000 1.049 207 V CB -0.561 30.997 31.823 -0.440 0.000 0.662 207 V HN 0.467 nan 8.190 nan 0.000 0.455 208 K N 0.040 120.379 120.400 -0.101 0.000 2.063 208 K HA -0.174 4.148 4.320 0.003 0.000 0.208 208 K C 2.016 178.616 176.600 0.001 0.000 1.048 208 K CA 1.839 58.104 56.287 -0.037 0.000 0.928 208 K CB -0.165 32.331 32.500 -0.008 0.000 0.713 208 K HN 0.359 nan 8.250 nan 0.000 0.442 209 V N 1.399 121.336 119.914 0.038 0.000 2.358 209 V HA -0.246 3.876 4.120 0.003 0.000 0.246 209 V C 2.362 178.525 176.094 0.115 0.000 1.047 209 V CA 1.824 64.201 62.300 0.128 0.000 1.035 209 V CB -0.397 31.563 31.823 0.228 0.000 0.658 209 V HN 0.376 nan 8.190 nan 0.000 0.452 210 M N -0.513 119.043 119.600 -0.073 0.000 2.108 210 M HA -0.199 4.283 4.480 0.003 0.000 0.261 210 M C 2.339 178.513 176.300 -0.209 0.000 1.066 210 M CA 1.858 56.913 55.300 -0.408 0.000 1.107 210 M CB -0.489 31.837 32.600 -0.458 0.000 1.356 210 M HN 0.161 nan 8.290 nan 0.000 0.406 211 R N -0.223 120.215 120.500 -0.103 0.000 2.285 211 R HA -0.081 4.261 4.340 0.003 0.000 0.213 211 R C 2.080 178.378 176.300 -0.003 0.000 1.068 211 R CA 1.608 57.676 56.100 -0.053 0.000 1.004 211 R CB -0.577 29.698 30.300 -0.041 0.000 0.873 211 R HN 0.532 nan 8.270 nan 0.000 0.467 212 T N -1.873 112.702 114.554 0.034 0.000 3.113 212 T HA 0.084 4.436 4.350 0.003 0.000 0.256 212 T C 1.087 175.841 174.700 0.089 0.000 1.131 212 T CA 0.091 62.230 62.100 0.064 0.000 1.074 212 T CB -0.119 68.803 68.868 0.089 0.000 0.944 212 T HN 0.275 nan 8.240 nan 0.000 0.516 213 L N 0.213 121.497 121.223 0.102 0.000 4.179 213 L HA -0.145 4.197 4.340 0.003 0.000 0.418 213 L C -0.459 176.544 176.870 0.222 0.000 1.168 213 L CA 0.655 55.580 54.840 0.143 0.000 0.972 213 L CB -2.800 39.306 42.059 0.079 0.000 2.005 213 L HN 0.387 nan 8.230 nan 0.000 0.935 214 T N 0.779 115.496 114.554 0.271 0.000 2.912 214 T HA 0.422 4.774 4.350 0.003 0.000 0.326 214 T C -2.125 172.649 174.700 0.124 0.000 1.080 214 T CA -1.010 61.192 62.100 0.171 0.000 1.000 214 T CB 1.850 70.779 68.868 0.102 0.000 1.008 214 T HN -0.014 nan 8.240 nan 0.000 0.473 215 P HA 0.128 nan 4.420 nan 0.000 0.271 215 P C 1.015 178.190 177.300 -0.209 0.000 1.218 215 P CA -0.232 62.539 63.100 -0.549 0.000 0.780 215 P CB 0.816 32.179 31.700 -0.562 0.000 0.901 216 T N -1.405 113.074 114.554 -0.125 0.000 3.035 216 T HA 0.034 4.386 4.350 0.003 0.000 0.259 216 T C 0.237 174.843 174.700 -0.157 0.000 1.078 216 T CA 0.807 62.921 62.100 0.024 0.000 1.132 216 T CB -0.479 68.569 68.868 0.300 0.000 0.900 216 T HN 0.508 nan 8.240 nan 0.000 0.480 217 H N -0.716 118.283 119.070 -0.119 0.000 2.894 217 H HA 0.699 5.257 4.556 0.003 0.000 0.367 217 H C -1.528 173.711 175.328 -0.150 0.000 1.144 217 H CA -0.856 55.134 56.048 -0.097 0.000 1.180 217 H CB 2.237 31.988 29.762 -0.018 0.000 1.758 217 H HN 0.015 nan 8.280 nan 0.000 0.541 218 V N 3.466 123.333 119.914 -0.078 0.000 2.447 218 V HA 0.527 4.649 4.120 0.003 0.000 0.292 218 V C -0.510 175.425 176.094 -0.264 0.000 1.021 218 V CA -0.738 61.451 62.300 -0.185 0.000 0.850 218 V CB 1.316 33.017 31.823 -0.203 0.000 1.005 218 V HN 0.679 nan 8.190 nan 0.000 0.426 219 V N 1.319 121.081 119.914 -0.255 0.000 3.102 219 V HA 0.784 4.906 4.120 0.003 0.000 0.312 219 V C -1.250 174.720 176.094 -0.207 0.000 1.135 219 V CA -0.865 61.258 62.300 -0.295 0.000 1.022 219 V CB 2.518 34.294 31.823 -0.079 0.000 1.056 219 V HN 0.409 nan 8.190 nan 0.000 0.436 220 F N 1.026 120.893 119.950 -0.139 0.000 2.450 220 F HA 0.577 5.106 4.527 0.003 0.000 0.332 220 F C 1.219 176.914 175.800 -0.175 0.000 1.093 220 F CA -0.806 57.081 58.000 -0.187 0.000 1.003 220 F CB 0.668 39.562 39.000 -0.177 0.000 1.151 220 F HN 0.927 nan 8.300 nan 0.000 0.474 221 N N 1.340 120.030 118.700 -0.017 0.000 2.708 221 N HA -0.240 4.502 4.740 0.003 0.000 0.249 221 N C 1.022 176.522 175.510 -0.016 0.000 1.097 221 N CA 0.554 53.562 53.050 -0.069 0.000 0.710 221 N CB -0.678 37.760 38.487 -0.081 0.000 1.032 221 N HN 1.176 nan 8.380 nan 0.000 0.551 222 G N -1.965 106.839 108.800 0.006 0.000 2.184 222 G HA2 -0.062 3.900 3.960 0.003 0.000 0.264 222 G HA3 -0.062 3.900 3.960 0.003 0.000 0.264 222 G C -0.012 174.960 174.900 0.120 0.000 0.975 222 G CA 0.692 45.849 45.100 0.095 0.000 0.642 222 G HN 1.318 nan 8.290 nan 0.000 0.536 223 A N -1.568 121.280 122.820 0.047 0.000 2.599 223 A HA 0.741 5.062 4.320 0.003 0.000 0.294 223 A C -0.193 177.375 177.584 -0.027 0.000 1.055 223 A CA 0.078 52.121 52.037 0.009 0.000 0.683 223 A CB 0.974 19.960 19.000 -0.024 0.000 1.278 223 A HN 1.453 nan 8.150 nan 0.000 0.412 224 V N 1.532 121.428 119.914 -0.029 0.000 2.617 224 V HA 0.384 4.506 4.120 0.003 0.000 0.304 224 V C 1.723 177.778 176.094 -0.066 0.000 1.040 224 V CA 2.038 64.302 62.300 -0.061 0.000 1.149 224 V CB 0.473 32.279 31.823 -0.028 0.000 0.914 224 V HN 2.500 nan 8.190 nan 0.000 0.487 225 G N 3.916 112.657 108.800 -0.097 0.000 2.168 225 G HA2 -0.271 3.691 3.960 0.003 0.000 0.263 225 G HA3 -0.271 3.691 3.960 0.003 0.000 0.263 225 G C 1.011 175.866 174.900 -0.075 0.000 0.977 225 G CA 0.578 45.621 45.100 -0.095 0.000 0.659 225 G HN 1.423 nan 8.290 nan 0.000 0.533 226 A N -0.601 122.186 122.820 -0.056 0.000 2.024 226 A HA 0.304 4.625 4.320 0.003 0.000 0.220 226 A C 1.860 179.407 177.584 -0.061 0.000 1.164 226 A CA 1.623 53.635 52.037 -0.042 0.000 0.643 226 A CB -0.125 18.860 19.000 -0.026 0.000 0.806 226 A HN 0.962 nan 8.150 nan 0.000 0.451 227 L N 0.698 121.875 121.223 -0.078 0.000 3.154 227 L HA 0.211 4.553 4.340 0.003 0.000 0.266 227 L C 0.354 177.132 176.870 -0.154 0.000 1.300 227 L CA -0.039 54.721 54.840 -0.135 0.000 1.028 227 L CB -0.026 41.931 42.059 -0.172 0.000 1.412 227 L HN 0.429 nan 8.230 nan 0.000 0.564 228 T N -4.371 110.096 114.554 -0.145 0.000 2.888 228 T HA 0.809 5.161 4.350 0.003 0.000 0.288 228 T C 0.730 175.419 174.700 -0.018 0.000 1.063 228 T CA 0.051 62.039 62.100 -0.187 0.000 1.010 228 T CB 2.484 71.092 68.868 -0.434 0.000 1.214 228 T HN 0.276 nan 8.240 nan 0.000 0.533 229 G N 1.285 110.154 108.800 0.114 0.000 2.591 229 G HA2 -0.301 3.661 3.960 0.003 0.000 0.298 229 G HA3 -0.301 3.661 3.960 0.003 0.000 0.298 229 G C 0.379 175.324 174.900 0.074 0.000 1.195 229 G CA 0.655 45.819 45.100 0.107 0.000 0.989 229 G HN 0.823 nan 8.290 nan 0.000 0.551 230 D N 1.312 121.741 120.400 0.049 0.000 2.371 230 D HA 0.053 4.695 4.640 0.003 0.000 0.221 230 D C 1.860 178.182 176.300 0.037 0.000 0.986 230 D CA 1.020 55.046 54.000 0.043 0.000 0.899 230 D CB 0.032 40.854 40.800 0.037 0.000 0.902 230 D HN 0.547 nan 8.370 nan 0.000 0.530 231 K N 0.221 120.632 120.400 0.018 0.000 2.455 231 K HA 0.345 4.667 4.320 0.003 0.000 0.206 231 K C 0.305 176.865 176.600 -0.067 0.000 1.027 231 K CA -0.304 55.983 56.287 -0.000 0.000 1.113 231 K CB 1.404 33.899 32.500 -0.008 0.000 0.850 231 K HN -0.072 nan 8.250 nan 0.000 0.503 232 A N 1.376 124.169 122.820 -0.044 0.000 2.445 232 A HA 0.244 4.566 4.320 0.003 0.000 0.242 232 A C 0.362 177.800 177.584 -0.243 0.000 1.075 232 A CA -0.112 51.863 52.037 -0.103 0.000 0.777 232 A CB 0.134 19.158 19.000 0.040 0.000 1.013 232 A HN 0.226 nan 8.150 nan 0.000 0.493 233 M N 1.080 120.332 119.600 -0.580 0.000 2.163 233 M HA 0.365 4.847 4.480 0.003 0.000 0.305 233 M C 0.796 176.876 176.300 -0.367 0.000 1.166 233 M CA 0.386 55.165 55.300 -0.868 0.000 1.132 233 M CB 0.874 32.264 32.600 -2.017 0.000 1.413 233 M HN 0.895 nan 8.290 nan 0.000 0.478 234 T N -1.212 113.329 114.554 -0.023 0.000 2.901 234 T HA 0.945 5.297 4.350 0.003 0.000 0.293 234 T C -0.985 173.832 174.700 0.196 0.000 1.084 234 T CA -0.825 61.355 62.100 0.134 0.000 1.008 234 T CB 2.075 71.019 68.868 0.126 0.000 1.170 234 T HN 0.921 nan 8.240 nan 0.000 0.509 235 A N 0.241 123.055 122.820 -0.010 0.000 2.540 235 A HA 0.962 5.284 4.320 0.003 0.000 0.291 235 A C -1.304 176.188 177.584 -0.154 0.000 1.083 235 A CA -0.661 51.286 52.037 -0.150 0.000 0.650 235 A CB 0.744 19.385 19.000 -0.598 0.000 1.292 235 A HN 1.900 nan 8.150 nan 0.000 0.435 236 A N -0.383 122.372 122.820 -0.108 0.000 2.454 236 A HA 0.713 5.035 4.320 0.003 0.000 0.302 236 A C -0.455 177.129 177.584 -0.000 0.000 1.079 236 A CA -0.502 51.515 52.037 -0.034 0.000 0.731 236 A CB 1.078 20.083 19.000 0.008 0.000 1.299 236 A HN 1.693 nan 8.150 nan 0.000 0.413 237 V N 1.488 121.428 119.914 0.043 0.000 2.617 237 V HA 0.371 4.493 4.120 0.003 0.000 0.304 237 V C 1.616 177.738 176.094 0.048 0.000 1.040 237 V CA 2.300 64.645 62.300 0.075 0.000 1.149 237 V CB 0.401 32.264 31.823 0.067 0.000 0.914 237 V HN 2.150 nan 8.190 nan 0.000 0.487 238 G N 3.621 112.445 108.800 0.041 0.000 2.234 238 G HA2 -0.237 3.725 3.960 0.003 0.000 0.235 238 G HA3 -0.237 3.725 3.960 0.003 0.000 0.235 238 G C 0.220 175.132 174.900 0.021 0.000 0.997 238 G CA 0.275 45.385 45.100 0.017 0.000 0.623 238 G HN 0.740 nan 8.290 nan 0.000 0.514 239 E N 1.074 121.301 120.200 0.045 0.000 2.331 239 E HA 0.515 4.867 4.350 0.003 0.000 0.272 239 E C 0.089 176.708 176.600 0.031 0.000 1.036 239 E CA -0.435 55.991 56.400 0.044 0.000 0.864 239 E CB 0.356 30.086 29.700 0.050 0.000 1.035 239 E HN 0.309 nan 8.360 nan 0.000 0.408 240 K N 2.688 123.067 120.400 -0.034 0.000 2.234 240 K HA 0.361 4.683 4.320 0.003 0.000 0.277 240 K C -1.206 175.245 176.600 -0.247 0.000 1.038 240 K CA -0.641 55.518 56.287 -0.213 0.000 0.888 240 K CB 1.715 34.116 32.500 -0.166 0.000 1.091 240 K HN 0.202 nan 8.250 nan 0.000 0.467 241 V N 4.241 123.963 119.914 -0.320 0.000 2.604 241 V HA 0.343 4.464 4.120 0.003 0.000 0.305 241 V C -0.919 175.004 176.094 -0.286 0.000 1.043 241 V CA -1.054 61.154 62.300 -0.153 0.000 0.888 241 V CB 1.736 33.664 31.823 0.175 0.000 0.995 241 V HN 0.561 nan 8.190 nan 0.000 0.429 242 L N 5.936 126.995 121.223 -0.275 0.000 2.307 242 L HA 0.660 5.002 4.340 0.003 0.000 0.284 242 L C -0.652 176.187 176.870 -0.052 0.000 1.023 242 L CA 0.166 54.889 54.840 -0.195 0.000 0.810 242 L CB 1.177 42.953 42.059 -0.473 0.000 1.231 242 L HN 0.564 nan 8.230 nan 0.000 0.423 243 I N 6.027 126.652 120.570 0.092 0.000 2.390 243 I HA 0.320 4.492 4.170 0.003 0.000 0.283 243 I C -0.656 175.589 176.117 0.213 0.000 1.016 243 I CA -0.747 60.643 61.300 0.150 0.000 1.151 243 I CB 1.613 39.697 38.000 0.140 0.000 1.293 243 I HN 0.237 nan 8.210 nan 0.000 0.458 244 V N 5.680 125.707 119.914 0.187 0.000 2.546 244 V HA 0.259 4.380 4.120 0.003 0.000 0.284 244 V C -0.409 175.892 176.094 0.346 0.000 1.050 244 V CA -0.338 62.107 62.300 0.241 0.000 0.981 244 V CB 1.210 33.118 31.823 0.143 0.000 0.990 244 V HN 0.635 nan 8.190 nan 0.000 0.474 245 H N 2.446 121.671 119.070 0.259 0.000 2.679 245 H HA 0.681 5.239 4.556 0.003 0.000 0.360 245 H C -0.348 175.095 175.328 0.191 0.000 1.105 245 H CA -0.173 56.004 56.048 0.216 0.000 1.196 245 H CB 1.690 31.602 29.762 0.250 0.000 1.636 245 H HN 0.808 nan 8.280 nan 0.000 0.531 246 S N 4.455 120.347 115.700 0.320 0.000 2.599 246 S HA 0.471 4.943 4.470 0.003 0.000 0.287 246 S C -1.325 173.382 174.600 0.178 0.000 1.105 246 S CA -0.963 57.383 58.200 0.243 0.000 0.899 246 S CB 2.506 65.834 63.200 0.214 0.000 1.100 246 S HN 0.596 nan 8.310 nan 0.000 0.482 247 Q N 0.535 120.397 119.800 0.103 0.000 2.334 247 Q HA 0.511 4.853 4.340 0.003 0.000 0.249 247 Q C 0.014 176.018 176.000 0.006 0.000 0.909 247 Q CA -0.306 55.523 55.803 0.044 0.000 0.823 247 Q CB 1.685 30.450 28.738 0.045 0.000 1.353 247 Q HN 0.986 nan 8.270 nan 0.000 0.433 248 A N 3.149 125.950 122.820 -0.032 0.000 2.169 248 A HA -0.017 4.305 4.320 0.003 0.000 0.212 248 A C 1.169 178.706 177.584 -0.078 0.000 1.153 248 A CA 1.468 53.466 52.037 -0.065 0.000 0.756 248 A CB 0.152 19.077 19.000 -0.126 0.000 0.813 248 A HN 0.623 nan 8.150 nan 0.000 0.471 249 N N -1.661 117.012 118.700 -0.046 0.000 2.211 249 N HA 0.131 4.873 4.740 0.003 0.000 0.216 249 N C 0.150 175.668 175.510 0.013 0.000 1.240 249 N CA -0.000 53.034 53.050 -0.026 0.000 0.895 249 N CB 0.514 38.991 38.487 -0.017 0.000 1.102 249 N HN 0.356 nan 8.380 nan 0.000 0.498 250 R N 0.163 120.670 120.500 0.011 0.000 2.668 250 R HA 0.260 4.602 4.340 0.003 0.000 0.272 250 R C -1.470 174.816 176.300 -0.024 0.000 1.019 250 R CA -0.620 55.493 56.100 0.022 0.000 0.894 250 R CB 0.907 31.240 30.300 0.056 0.000 1.228 250 R HN -0.014 nan 8.270 nan 0.000 0.460 251 D N 1.240 121.621 120.400 -0.032 0.000 2.419 251 D HA 0.106 4.748 4.640 0.003 0.000 0.236 251 D C -0.151 176.055 176.300 -0.156 0.000 1.165 251 D CA 0.831 54.734 54.000 -0.162 0.000 0.882 251 D CB 1.345 42.141 40.800 -0.007 0.000 1.201 251 D HN 0.466 nan 8.370 nan 0.000 0.443 252 T N -0.528 113.832 114.554 -0.323 0.000 2.843 252 T HA 0.593 4.945 4.350 0.003 0.000 0.302 252 T C -1.551 172.982 174.700 -0.278 0.000 1.232 252 T CA -1.006 60.971 62.100 -0.205 0.000 1.009 252 T CB 1.058 69.850 68.868 -0.126 0.000 1.254 252 T HN 0.520 nan 8.240 nan 0.000 0.504 253 R N 1.928 122.319 120.500 -0.182 0.000 2.734 253 R HA 0.406 4.747 4.340 0.003 0.000 0.268 253 R C -3.236 172.837 176.300 -0.379 0.000 1.785 253 R CA -1.803 54.207 56.100 -0.151 0.000 1.461 253 R CB 0.790 31.139 30.300 0.081 0.000 1.308 253 R HN 0.321 nan 8.270 nan 0.000 0.586 254 P HA 0.035 nan 4.420 nan 0.000 0.269 254 P C -1.069 175.462 177.300 -1.282 0.000 1.209 254 P CA 0.123 62.577 63.100 -1.077 0.000 0.776 254 P CB 0.447 31.429 31.700 -1.198 0.000 0.876 255 H N 1.352 119.810 119.070 -1.021 0.000 3.026 255 H HA 0.504 5.062 4.556 0.003 0.000 0.352 255 H C -1.743 173.388 175.328 -0.328 0.000 1.090 255 H CA -0.905 54.752 56.048 -0.651 0.000 1.268 255 H CB 0.808 30.461 29.762 -0.182 0.000 1.816 255 H HN 0.192 nan 8.280 nan 0.000 0.518 256 L N 6.748 127.757 121.223 -0.358 0.000 2.259 256 L HA 0.417 4.759 4.340 0.003 0.000 0.288 256 L C -0.963 175.927 176.870 0.033 0.000 1.051 256 L CA -0.157 54.716 54.840 0.054 0.000 0.824 256 L CB -0.035 42.019 42.059 -0.008 0.000 1.206 256 L HN 0.637 nan 8.230 nan 0.000 0.429 257 I N 6.630 127.423 120.570 0.372 0.000 2.578 257 I HA 0.270 4.442 4.170 0.003 0.000 0.286 257 I C 1.365 177.647 176.117 0.276 0.000 1.126 257 I CA 1.025 62.557 61.300 0.388 0.000 1.380 257 I CB 0.102 38.310 38.000 0.347 0.000 1.408 257 I HN 0.923 nan 8.210 nan 0.000 0.532 258 G N 4.004 112.898 108.800 0.155 0.000 2.218 258 G HA2 -0.143 3.819 3.960 0.003 0.000 0.216 258 G HA3 -0.143 3.819 3.960 0.003 0.000 0.216 258 G C 0.266 175.268 174.900 0.169 0.000 0.994 258 G CA -0.276 44.869 45.100 0.075 0.000 0.637 258 G HN 0.936 nan 8.290 nan 0.000 0.505 259 G N -1.268 107.515 108.800 -0.029 0.000 3.247 259 G HA2 0.767 4.729 3.960 0.003 0.000 0.226 259 G HA3 0.767 4.729 3.960 0.003 0.000 0.226 259 G C -0.831 173.449 174.900 -1.034 0.000 1.220 259 G CA -0.048 44.794 45.100 -0.431 0.000 0.875 259 G HN 0.647 nan 8.290 nan 0.000 0.606 260 H N -2.565 115.956 119.070 -0.915 0.000 2.918 260 H HA 0.554 5.112 4.556 0.003 0.000 0.303 260 H C -0.178 174.852 175.328 -0.497 0.000 1.380 260 H CA -0.179 55.598 56.048 -0.451 0.000 1.134 260 H CB 1.604 31.249 29.762 -0.195 0.000 1.842 260 H HN 0.802 nan 8.280 nan 0.000 0.533 261 G N 0.186 108.919 108.800 -0.112 0.000 2.547 261 G HA2 0.171 4.133 3.960 0.003 0.000 0.327 261 G HA3 0.171 4.133 3.960 0.003 0.000 0.327 261 G C -0.258 174.498 174.900 -0.240 0.000 1.118 261 G CA -0.391 44.440 45.100 -0.449 0.000 1.022 261 G HN 0.566 nan 8.290 nan 0.000 0.464 262 D N 1.144 121.514 120.400 -0.050 0.000 2.117 262 D HA -0.057 4.584 4.640 0.003 0.000 0.197 262 D C -0.131 175.745 176.300 -0.706 0.000 0.987 262 D CA 1.597 55.441 54.000 -0.260 0.000 0.829 262 D CB 0.115 40.859 40.800 -0.093 0.000 0.961 262 D HN 0.499 nan 8.370 nan 0.000 0.460 263 Y N -0.909 119.264 120.300 -0.211 0.000 2.373 263 Y HA 0.466 5.018 4.550 0.003 0.000 0.336 263 Y C -0.485 175.070 175.900 -0.575 0.000 0.979 263 Y CA -0.920 56.897 58.100 -0.472 0.000 1.080 263 Y CB 2.309 40.377 38.460 -0.652 0.000 1.190 263 Y HN -0.420 nan 8.280 nan 0.000 0.446 264 V N 2.666 122.263 119.914 -0.529 0.000 2.525 264 V HA 0.228 4.350 4.120 0.003 0.000 0.299 264 V C -1.037 174.844 176.094 -0.355 0.000 1.034 264 V CA -1.131 60.882 62.300 -0.478 0.000 0.863 264 V CB 1.643 33.072 31.823 -0.657 0.000 0.999 264 V HN 0.780 nan 8.190 nan 0.000 0.423 265 W N 4.062 125.359 121.300 -0.005 0.000 2.085 265 W HA 0.346 5.007 4.660 0.003 0.000 0.392 265 W C 1.122 177.637 176.519 -0.007 0.000 0.862 265 W CA -0.241 57.126 57.345 0.036 0.000 1.542 265 W CB 0.793 30.323 29.460 0.117 0.000 1.672 265 W HN 0.841 nan 8.180 nan 0.000 0.309 266 A N 1.852 124.744 122.820 0.120 0.000 1.940 266 A HA -0.224 4.098 4.320 0.003 0.000 0.219 266 A C 2.116 179.782 177.584 0.137 0.000 1.176 266 A CA 2.437 54.564 52.037 0.149 0.000 0.631 266 A CB -0.647 18.451 19.000 0.164 0.000 0.814 266 A HN 0.480 nan 8.150 nan 0.000 0.446 267 T N -4.471 110.147 114.554 0.106 0.000 3.113 267 T HA 0.359 4.711 4.350 0.003 0.000 0.256 267 T C 1.487 176.160 174.700 -0.045 0.000 1.131 267 T CA 1.140 63.268 62.100 0.046 0.000 1.074 267 T CB -0.116 68.776 68.868 0.040 0.000 0.944 267 T HN 1.737 nan 8.240 nan 0.000 0.516 268 G N 1.405 110.188 108.800 -0.028 0.000 2.179 268 G HA2 -0.216 3.746 3.960 0.003 0.000 0.260 268 G HA3 -0.216 3.746 3.960 0.003 0.000 0.260 268 G C -0.070 174.485 174.900 -0.575 0.000 0.977 268 G CA 0.117 45.076 45.100 -0.234 0.000 0.641 268 G HN 0.616 nan 8.290 nan 0.000 0.533 269 K N 0.152 120.335 120.400 -0.362 0.000 2.265 269 K HA 0.548 4.870 4.320 0.003 0.000 0.267 269 K C 0.727 177.211 176.600 -0.193 0.000 0.994 269 K CA -1.121 54.913 56.287 -0.422 0.000 0.860 269 K CB 0.747 33.124 32.500 -0.204 0.000 1.099 269 K HN 0.151 nan 8.250 nan 0.000 0.448 270 F N 0.659 120.529 119.950 -0.133 0.000 2.451 270 F HA -0.113 4.416 4.527 0.004 0.000 0.299 270 F C 1.452 177.301 175.800 0.081 0.000 1.101 270 F CA 0.310 58.213 58.000 -0.162 0.000 1.436 270 F CB 0.103 38.919 39.000 -0.308 0.000 1.074 270 F HN 0.433 nan 8.300 nan 0.000 0.553 271 N N -0.406 118.422 118.700 0.213 0.000 2.467 271 N HA -0.008 4.733 4.740 0.003 0.000 0.184 271 N C 0.079 175.693 175.510 0.173 0.000 1.106 271 N CA 0.532 53.688 53.050 0.178 0.000 0.892 271 N CB -0.035 38.525 38.487 0.121 0.000 0.969 271 N HN -0.009 nan 8.380 nan 0.000 0.454 272 T N 3.016 117.693 114.554 0.205 0.000 2.733 272 T HA 0.310 4.662 4.350 0.003 0.000 0.294 272 T C -2.503 172.348 174.700 0.253 0.000 0.956 272 T CA -1.337 60.870 62.100 0.179 0.000 0.987 272 T CB 1.864 70.816 68.868 0.140 0.000 0.920 272 T HN -0.046 nan 8.240 nan 0.000 0.470 273 P HA 0.100 nan 4.420 nan 0.000 0.264 273 P C -2.334 174.964 177.300 -0.005 0.000 1.183 273 P CA -0.971 62.196 63.100 0.112 0.000 0.763 273 P CB -0.248 31.485 31.700 0.056 0.000 0.807 274 P HA 0.133 nan 4.420 nan 0.000 0.275 274 P C -0.551 176.577 177.300 -0.286 0.000 1.228 274 P CA -0.034 62.743 63.100 -0.539 0.000 0.786 274 P CB 0.796 31.733 31.700 -1.272 0.000 0.927 275 D N 0.233 120.485 120.400 -0.247 0.000 2.358 275 D HA 0.271 4.913 4.640 0.003 0.000 0.244 275 D C 0.188 176.341 176.300 -0.245 0.000 1.163 275 D CA 0.090 53.987 54.000 -0.172 0.000 0.945 275 D CB 0.963 41.697 40.800 -0.109 0.000 1.152 275 D HN 0.201 nan 8.370 nan 0.000 0.451 276 V N -2.552 117.232 119.914 -0.217 0.000 3.040 276 V HA 0.439 4.561 4.120 0.003 0.000 0.312 276 V C -0.410 175.538 176.094 -0.243 0.000 1.115 276 V CA -0.968 61.145 62.300 -0.312 0.000 0.998 276 V CB 2.052 33.674 31.823 -0.336 0.000 1.042 276 V HN 0.498 nan 8.190 nan 0.000 0.433 277 D N 0.176 120.404 120.400 -0.288 0.000 2.837 277 D HA -0.140 4.502 4.640 0.003 0.000 0.230 277 D C 0.268 176.509 176.300 -0.098 0.000 1.152 277 D CA 1.074 54.945 54.000 -0.215 0.000 0.736 277 D CB -0.649 40.026 40.800 -0.207 0.000 1.084 277 D HN 0.806 nan 8.370 nan 0.000 0.429 278 Q N 0.097 119.860 119.800 -0.062 0.000 2.364 278 Q HA 0.095 4.437 4.340 0.003 0.000 0.267 278 Q C 1.770 177.924 176.000 0.257 0.000 0.999 278 Q CA 0.364 56.222 55.803 0.091 0.000 0.886 278 Q CB 0.892 29.679 28.738 0.082 0.000 1.243 278 Q HN 0.613 nan 8.270 nan 0.000 0.415 279 E N 0.832 121.189 120.200 0.262 0.000 2.079 279 E HA 0.053 4.405 4.350 0.003 0.000 0.191 279 E C -0.298 176.421 176.600 0.198 0.000 0.961 279 E CA 0.497 57.034 56.400 0.229 0.000 0.823 279 E CB 0.413 30.245 29.700 0.220 0.000 0.789 279 E HN 0.365 nan 8.360 nan 0.000 0.459 280 T N 1.142 115.849 114.554 0.255 0.000 2.991 280 T HA 0.393 4.745 4.350 0.003 0.000 0.303 280 T C -1.491 173.359 174.700 0.250 0.000 1.015 280 T CA -0.866 61.299 62.100 0.108 0.000 1.007 280 T CB 0.859 69.747 68.868 0.033 0.000 1.034 280 T HN 0.359 nan 8.240 nan 0.000 0.446 281 W N 2.263 123.596 121.300 0.055 0.000 2.594 281 W HA 0.874 5.536 4.660 0.003 0.000 0.365 281 W C -1.222 175.385 176.519 0.147 0.000 1.196 281 W CA -1.439 55.954 57.345 0.080 0.000 1.258 281 W CB 0.626 30.117 29.460 0.052 0.000 1.405 281 W HN 0.504 nan 8.180 nan 0.000 0.640 282 F N 1.987 122.058 119.950 0.202 0.000 2.518 282 F HA 0.630 5.159 4.527 0.003 0.000 0.323 282 F C -1.115 174.748 175.800 0.105 0.000 1.129 282 F CA -1.743 56.303 58.000 0.076 0.000 0.920 282 F CB 1.019 40.052 39.000 0.055 0.000 1.160 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.375 128.622 120.570 -0.539 0.000 2.411 283 I HA 0.344 4.516 4.170 0.003 0.000 0.284 283 I C -2.340 173.375 176.117 -0.671 0.000 1.012 283 I CA -2.086 58.991 61.300 -0.373 0.000 1.119 283 I CB 1.963 39.866 38.000 -0.162 0.000 1.261 283 I HN 0.372 nan 8.210 nan 0.000 0.448 284 P HA 0.098 nan 4.420 nan 0.000 0.275 284 P C 0.196 177.421 177.300 -0.124 0.000 1.228 284 P CA -0.081 62.853 63.100 -0.277 0.000 0.786 284 P CB 0.838 32.546 31.700 0.014 0.000 0.927 285 G N 0.582 109.341 108.800 -0.068 0.000 2.321 285 G HA2 0.288 4.250 3.960 0.003 0.000 0.237 285 G HA3 0.288 4.250 3.960 0.003 0.000 0.237 285 G C 1.001 175.925 174.900 0.039 0.000 1.282 285 G CA 0.348 45.441 45.100 -0.011 0.000 0.886 285 G HN 0.902 nan 8.290 nan 0.000 0.528 286 G N -0.398 108.443 108.800 0.068 0.000 2.131 286 G HA2 0.304 4.266 3.960 0.003 0.000 0.223 286 G HA3 0.304 4.266 3.960 0.003 0.000 0.223 286 G C 0.282 175.327 174.900 0.243 0.000 0.990 286 G CA 0.686 45.902 45.100 0.194 0.000 0.671 286 G HN 2.145 nan 8.290 nan 0.000 0.521 287 A N -1.382 121.511 122.820 0.122 0.000 2.602 287 A HA 1.116 5.438 4.320 0.003 0.000 0.290 287 A C -0.168 177.452 177.584 0.061 0.000 1.114 287 A CA 0.160 52.261 52.037 0.108 0.000 0.683 287 A CB 1.071 20.106 19.000 0.059 0.000 1.281 287 A HN 2.106 nan 8.150 nan 0.000 0.416 288 A N -0.665 122.173 122.820 0.030 0.000 2.384 288 A HA 0.958 5.280 4.320 0.003 0.000 0.312 288 A C 0.098 177.698 177.584 0.026 0.000 1.113 288 A CA -0.115 51.950 52.037 0.047 0.000 0.779 288 A CB 1.600 20.605 19.000 0.010 0.000 1.307 288 A HN 2.278 nan 8.150 nan 0.000 0.436 289 G N -1.216 107.657 108.800 0.122 0.000 2.680 289 G HA2 0.826 4.787 3.960 0.003 0.000 0.290 289 G HA3 0.826 4.787 3.960 0.003 0.000 0.290 289 G C -0.954 174.085 174.900 0.232 0.000 1.355 289 G CA -0.043 45.152 45.100 0.158 0.000 0.903 289 G HN 1.816 nan 8.290 nan 0.000 0.474 290 A N -1.018 121.973 122.820 0.285 0.000 2.455 290 A HA 0.939 5.261 4.320 0.003 0.000 0.300 290 A C -0.453 177.336 177.584 0.342 0.000 1.040 290 A CA -0.003 52.244 52.037 0.350 0.000 0.697 290 A CB 1.640 20.872 19.000 0.388 0.000 1.265 290 A HN 2.180 nan 8.150 nan 0.000 0.407 291 A N 1.105 124.066 122.820 0.236 0.000 2.371 291 A HA 0.791 5.113 4.320 0.003 0.000 0.311 291 A C -1.389 176.328 177.584 0.222 0.000 1.068 291 A CA -0.395 51.642 52.037 -0.001 0.000 0.744 291 A CB 0.874 19.624 19.000 -0.416 0.000 1.239 291 A HN 1.458 nan 8.150 nan 0.000 0.435 292 F N 2.398 122.403 119.950 0.091 0.000 2.444 292 F HA 0.689 5.217 4.527 0.003 0.000 0.342 292 F C -1.262 174.634 175.800 0.160 0.000 1.121 292 F CA -0.627 57.490 58.000 0.195 0.000 0.997 292 F CB 1.380 40.576 39.000 0.328 0.000 1.130 292 F HN 0.594 nan 8.300 nan 0.000 0.454 293 Y N 3.558 123.794 120.300 -0.108 0.000 2.470 293 Y HA 0.476 5.029 4.550 0.004 0.000 0.341 293 Y C -1.089 174.640 175.900 -0.285 0.000 1.021 293 Y CA -1.047 56.941 58.100 -0.186 0.000 1.025 293 Y CB 2.011 40.211 38.460 -0.434 0.000 1.266 293 Y HN 0.524 nan 8.280 nan 0.000 0.448 294 T N 7.061 121.160 114.554 -0.758 0.000 2.743 294 T HA 0.389 4.740 4.350 0.003 0.000 0.292 294 T C -0.642 173.445 174.700 -1.021 0.000 0.972 294 T CA -0.247 61.508 62.100 -0.575 0.000 0.967 294 T CB -0.272 68.463 68.868 -0.223 0.000 0.926 294 T HN 0.359 nan 8.240 nan 0.000 0.459 295 F N 2.246 121.832 119.950 -0.607 0.000 2.518 295 F HA 0.150 4.679 4.527 0.003 0.000 0.359 295 F C 1.779 177.438 175.800 -0.235 0.000 1.118 295 F CA 0.215 57.960 58.000 -0.425 0.000 1.287 295 F CB 0.785 39.657 39.000 -0.214 0.000 1.132 295 F HN 0.600 nan 8.300 nan 0.000 0.587 296 Q N 0.713 120.544 119.800 0.052 0.000 2.211 296 Q HA 0.177 4.519 4.340 0.003 0.000 0.242 296 Q C -0.445 175.571 176.000 0.027 0.000 0.825 296 Q CA 0.047 55.861 55.803 0.018 0.000 0.951 296 Q CB 1.071 29.793 28.738 -0.026 0.000 1.130 296 Q HN 0.551 nan 8.270 nan 0.000 0.496 297 Q N 0.976 120.879 119.800 0.170 0.000 2.331 297 Q HA 0.414 4.756 4.340 0.003 0.000 0.272 297 Q C -2.630 173.566 176.000 0.327 0.000 1.062 297 Q CA -1.836 54.014 55.803 0.079 0.000 0.806 297 Q CB 2.751 31.427 28.738 -0.104 0.000 1.312 297 Q HN -0.010 nan 8.270 nan 0.000 0.431 298 P HA 0.548 nan 4.420 nan 0.000 0.279 298 P C -0.000 177.518 177.300 0.364 0.000 1.276 298 P CA 0.250 63.540 63.100 0.316 0.000 0.801 298 P CB 1.213 33.066 31.700 0.255 0.000 1.127 299 G N -0.546 108.426 108.800 0.286 0.000 2.373 299 G HA2 -0.059 3.903 3.960 0.003 0.000 0.634 299 G HA3 -0.059 3.903 3.960 0.003 0.000 0.634 299 G C -1.476 173.549 174.900 0.209 0.000 1.267 299 G CA -0.569 44.650 45.100 0.198 0.000 1.008 299 G HN 0.674 nan 8.290 nan 0.000 0.497 300 I N 0.388 121.012 120.570 0.090 0.000 2.365 300 I HA 0.685 4.857 4.170 0.003 0.000 0.291 300 I C -0.534 175.629 176.117 0.077 0.000 1.004 300 I CA -0.927 60.438 61.300 0.109 0.000 1.311 300 I CB 0.521 38.501 38.000 -0.033 0.000 1.401 300 I HN 0.499 nan 8.210 nan 0.000 0.491 301 Y N 5.396 125.805 120.300 0.182 0.000 2.549 301 Y HA 0.719 5.271 4.550 0.003 0.000 0.339 301 Y C 0.165 176.250 175.900 0.309 0.000 1.053 301 Y CA -0.813 57.445 58.100 0.263 0.000 1.105 301 Y CB 1.943 40.626 38.460 0.372 0.000 1.258 301 Y HN 0.547 nan 8.280 nan 0.000 0.478 302 A N 1.659 124.782 122.820 0.506 0.000 2.342 302 A HA 0.635 4.957 4.320 0.003 0.000 0.323 302 A C -2.234 175.687 177.584 0.561 0.000 1.125 302 A CA -0.627 51.742 52.037 0.553 0.000 0.785 302 A CB 0.603 19.891 19.000 0.480 0.000 1.221 302 A HN 0.680 nan 8.150 nan 0.000 0.463 303 Y N 2.812 123.359 120.300 0.412 0.000 2.328 303 Y HA 0.559 5.112 4.550 0.003 0.000 0.336 303 Y C -0.372 175.708 175.900 0.300 0.000 0.960 303 Y CA -0.615 57.684 58.100 0.331 0.000 1.134 303 Y CB 1.607 40.294 38.460 0.379 0.000 1.166 303 Y HN 0.940 nan 8.280 nan 0.000 0.464 304 V N 2.919 122.727 119.914 -0.177 0.000 3.160 304 V HA 0.584 4.706 4.120 0.003 0.000 0.310 304 V C -1.182 174.806 176.094 -0.177 0.000 1.181 304 V CA -1.203 61.040 62.300 -0.096 0.000 1.047 304 V CB 1.987 33.674 31.823 -0.227 0.000 1.068 304 V HN 0.815 nan 8.190 nan 0.000 0.441 305 N N 0.996 119.647 118.700 -0.082 0.000 2.422 305 N HA 0.175 4.917 4.740 0.003 0.000 0.264 305 N C 0.278 175.704 175.510 -0.140 0.000 1.063 305 N CA -0.015 52.975 53.050 -0.101 0.000 0.959 305 N CB 0.486 38.926 38.487 -0.078 0.000 1.087 305 N HN 0.952 nan 8.380 nan 0.000 0.483 306 H N 3.064 122.033 119.070 -0.168 0.000 2.612 306 H HA 0.028 4.585 4.556 0.003 0.000 0.285 306 H C -0.344 174.930 175.328 -0.089 0.000 1.066 306 H CA 0.126 56.090 56.048 -0.140 0.000 1.180 306 H CB -0.143 29.514 29.762 -0.174 0.000 1.312 306 H HN 0.529 nan 8.280 nan 0.000 0.606 307 N N 1.341 120.044 118.700 0.005 0.000 2.437 307 N HA -0.002 4.740 4.740 0.003 0.000 0.243 307 N C 0.967 176.435 175.510 -0.070 0.000 1.041 307 N CA -0.251 52.805 53.050 0.010 0.000 0.940 307 N CB 0.514 39.000 38.487 -0.001 0.000 1.133 307 N HN 0.294 nan 8.380 nan 0.000 0.506 308 L N 3.649 124.834 121.223 -0.063 0.000 2.450 308 L HA -0.065 4.277 4.340 0.003 0.000 0.224 308 L C 1.869 178.746 176.870 0.012 0.000 1.149 308 L CA 0.696 55.506 54.840 -0.050 0.000 0.816 308 L CB -0.118 41.947 42.059 0.010 0.000 0.932 308 L HN 0.586 nan 8.230 nan 0.000 0.449 309 I N -0.431 120.129 120.570 -0.015 0.000 2.333 309 I HA -0.196 3.976 4.170 0.003 0.000 0.246 309 I C 2.331 178.403 176.117 -0.074 0.000 1.106 309 I CA 1.091 62.381 61.300 -0.017 0.000 1.411 309 I CB -0.197 37.793 38.000 -0.017 0.000 1.082 309 I HN 0.243 nan 8.210 nan 0.000 0.420 310 E N 1.165 121.302 120.200 -0.106 0.000 2.110 310 E HA -0.189 4.163 4.350 0.003 0.000 0.193 310 E C 2.309 178.751 176.600 -0.263 0.000 0.988 310 E CA 1.276 57.581 56.400 -0.159 0.000 0.804 310 E CB -0.129 29.489 29.700 -0.137 0.000 0.745 310 E HN 0.513 nan 8.360 nan 0.000 0.458 311 A N 0.510 123.129 122.820 -0.335 0.000 1.854 311 A HA -0.065 4.257 4.320 0.003 0.000 0.214 311 A C 1.646 178.797 177.584 -0.722 0.000 1.192 311 A CA 0.974 52.640 52.037 -0.620 0.000 0.611 311 A CB -0.402 18.103 19.000 -0.825 0.000 0.832 311 A HN 0.195 nan 8.150 nan 0.000 0.442 312 F N -1.119 118.753 119.950 -0.129 0.000 2.695 312 F HA 0.219 4.748 4.527 0.003 0.000 0.303 312 F C 2.150 177.896 175.800 -0.089 0.000 1.091 312 F CA 0.189 58.129 58.000 -0.099 0.000 1.300 312 F CB 0.616 39.566 39.000 -0.082 0.000 1.071 312 F HN 0.127 nan 8.300 nan 0.000 0.578 313 E N -0.515 119.690 120.200 0.008 0.000 2.306 313 E HA 0.147 4.499 4.350 0.003 0.000 0.201 313 E C 1.751 178.298 176.600 -0.089 0.000 0.874 313 E CA 0.457 56.844 56.400 -0.022 0.000 0.972 313 E CB 0.104 29.791 29.700 -0.021 0.000 0.957 313 E HN 0.220 nan 8.360 nan 0.000 0.492 314 L N -0.459 120.684 121.223 -0.134 0.000 2.477 314 L HA 0.251 4.593 4.340 0.003 0.000 0.220 314 L C 1.459 178.217 176.870 -0.187 0.000 1.106 314 L CA 1.296 56.033 54.840 -0.173 0.000 0.851 314 L CB 0.153 42.113 42.059 -0.164 0.000 0.994 314 L HN 0.329 nan 8.230 nan 0.000 0.462 315 G N -1.465 107.196 108.800 -0.233 0.000 2.205 315 G HA2 -0.153 3.809 3.960 0.003 0.000 0.180 315 G HA3 -0.153 3.809 3.960 0.003 0.000 0.180 315 G C 0.643 175.249 174.900 -0.489 0.000 1.004 315 G CA -0.069 44.867 45.100 -0.273 0.000 0.670 315 G HN 0.471 nan 8.290 nan 0.000 0.496 316 A N 0.255 122.704 122.820 -0.619 0.000 3.118 316 A HA 0.832 5.154 4.320 0.003 0.000 0.256 316 A C 0.705 177.708 177.584 -0.969 0.000 1.667 316 A CA 1.177 52.560 52.037 -1.090 0.000 1.338 316 A CB -0.670 17.861 19.000 -0.782 0.000 1.127 316 A HN 2.024 nan 8.150 nan 0.000 0.634 317 A N 0.454 122.851 122.820 -0.705 0.000 2.408 317 A HA 0.811 5.133 4.320 0.003 0.000 0.295 317 A C -0.148 177.452 177.584 0.028 0.000 1.040 317 A CA 0.191 52.075 52.037 -0.254 0.000 0.707 317 A CB 1.039 19.771 19.000 -0.447 0.000 1.235 317 A HN 1.620 nan 8.150 nan 0.000 0.418 318 A N 1.783 124.793 122.820 0.317 0.000 2.387 318 A HA 0.919 5.241 4.320 0.003 0.000 0.303 318 A C -0.591 177.130 177.584 0.228 0.000 1.145 318 A CA -0.539 51.607 52.037 0.183 0.000 0.801 318 A CB 0.953 20.084 19.000 0.217 0.000 1.342 318 A HN 0.965 nan 8.150 nan 0.000 0.440 319 H N -1.511 117.603 119.070 0.074 0.000 2.797 319 H HA 0.619 5.177 4.556 0.003 0.000 0.372 319 H C -1.825 173.492 175.328 -0.019 0.000 1.168 319 H CA -0.437 55.692 56.048 0.135 0.000 1.163 319 H CB 2.056 31.884 29.762 0.110 0.000 1.778 319 H HN 0.505 nan 8.280 nan 0.000 0.551 320 F N 1.457 121.554 119.950 0.244 0.000 2.529 320 F HA 0.258 4.787 4.527 0.003 0.000 0.320 320 F C -0.189 175.685 175.800 0.122 0.000 1.118 320 F CA -0.841 57.209 58.000 0.082 0.000 0.915 320 F CB 1.801 40.818 39.000 0.029 0.000 1.161 320 F HN 0.169 nan 8.300 nan 0.000 0.445 321 K N 4.211 124.735 120.400 0.206 0.000 2.293 321 K HA 0.595 4.917 4.320 0.003 0.000 0.267 321 K C -1.721 174.945 176.600 0.110 0.000 1.010 321 K CA -0.324 56.061 56.287 0.162 0.000 0.875 321 K CB 1.262 33.824 32.500 0.103 0.000 1.106 321 K HN 0.472 nan 8.250 nan 0.000 0.450 322 V N 3.791 123.785 119.914 0.133 0.000 2.495 322 V HA 0.372 4.494 4.120 0.003 0.000 0.298 322 V C 0.380 176.527 176.094 0.089 0.000 1.031 322 V CA -0.862 61.454 62.300 0.028 0.000 0.871 322 V CB 1.581 33.394 31.823 -0.015 0.000 0.988 322 V HN 0.907 nan 8.190 nan 0.000 0.432 323 T N 1.110 115.693 114.554 0.050 0.000 2.902 323 T HA 0.910 5.262 4.350 0.003 0.000 0.280 323 T C 0.254 175.002 174.700 0.080 0.000 0.992 323 T CA 0.144 62.287 62.100 0.071 0.000 1.015 323 T CB 1.731 70.631 68.868 0.053 0.000 1.044 323 T HN 1.819 nan 8.240 nan 0.000 0.520 324 G N 0.156 109.010 108.800 0.091 0.000 2.347 324 G HA2 0.170 4.132 3.960 0.003 0.000 0.341 324 G HA3 0.170 4.132 3.960 0.003 0.000 0.341 324 G C -1.340 173.631 174.900 0.118 0.000 1.287 324 G CA -0.670 44.484 45.100 0.091 0.000 0.984 324 G HN 1.017 nan 8.290 nan 0.000 0.526 325 E N -0.060 120.203 120.200 0.105 0.000 2.249 325 E HA 0.367 4.719 4.350 0.003 0.000 0.280 325 E C 0.029 176.723 176.600 0.158 0.000 1.016 325 E CA -0.922 55.556 56.400 0.131 0.000 0.830 325 E CB 0.783 30.537 29.700 0.091 0.000 1.081 325 E HN 0.585 nan 8.360 nan 0.000 0.395 326 W N 5.064 126.396 121.300 0.055 0.000 2.170 326 W HA 0.105 4.766 4.660 0.002 0.000 0.336 326 W C -0.637 175.915 176.519 0.055 0.000 1.283 326 W CA -0.230 57.151 57.345 0.059 0.000 1.224 326 W CB 0.898 30.385 29.460 0.046 0.000 1.132 326 W HN 0.510 nan 8.180 nan 0.000 0.571 327 N N 4.231 122.485 118.700 -0.743 0.000 2.558 327 N HA 0.032 4.774 4.740 0.003 0.000 0.242 327 N C 0.259 175.539 175.510 -0.383 0.000 0.979 327 N CA -0.090 52.715 53.050 -0.408 0.000 0.931 327 N CB 0.582 38.862 38.487 -0.344 0.000 1.122 327 N HN 0.370 nan 8.380 nan 0.000 0.508 328 D N 1.453 121.878 120.400 0.042 0.000 2.312 328 D HA -0.139 4.503 4.640 0.003 0.000 0.211 328 D C 0.829 177.191 176.300 0.104 0.000 0.964 328 D CA 0.652 54.787 54.000 0.224 0.000 0.877 328 D CB 0.470 41.424 40.800 0.256 0.000 0.924 328 D HN 0.623 nan 8.370 nan 0.000 0.515 329 D N 0.874 121.289 120.400 0.025 0.000 2.097 329 D HA -0.093 4.549 4.640 0.003 0.000 0.197 329 D C 2.302 178.604 176.300 0.005 0.000 0.984 329 D CA 0.651 54.661 54.000 0.017 0.000 0.826 329 D CB -0.149 40.650 40.800 -0.002 0.000 0.973 329 D HN 0.148 nan 8.370 nan 0.000 0.460 330 L N -1.093 120.100 121.223 -0.051 0.000 2.093 330 L HA 0.025 4.367 4.340 0.003 0.000 0.208 330 L C 1.316 178.190 176.870 0.006 0.000 1.085 330 L CA 0.571 55.380 54.840 -0.051 0.000 0.755 330 L CB -0.119 41.864 42.059 -0.127 0.000 0.904 330 L HN 0.187 nan 8.230 nan 0.000 0.435 331 M N -1.496 118.131 119.600 0.045 0.000 2.373 331 M HA 0.326 4.808 4.480 0.003 0.000 0.290 331 M C -1.445 175.117 176.300 0.436 0.000 1.143 331 M CA -0.143 55.292 55.300 0.225 0.000 0.949 331 M CB 2.410 35.187 32.600 0.294 0.000 1.756 331 M HN -0.245 nan 8.290 nan 0.000 0.494 332 T N 1.323 116.060 114.554 0.305 0.000 2.932 332 T HA 0.397 4.749 4.350 0.003 0.000 0.318 332 T C -1.678 173.096 174.700 0.124 0.000 1.265 332 T CA -0.392 61.862 62.100 0.256 0.000 1.036 332 T CB 1.923 70.914 68.868 0.205 0.000 1.209 332 T HN 0.667 nan 8.240 nan 0.000 0.484 333 S N 2.828 118.557 115.700 0.047 0.000 2.400 333 S HA 0.335 4.806 4.470 0.003 0.000 0.295 333 S C 1.327 175.935 174.600 0.014 0.000 1.113 333 S CA -0.623 57.582 58.200 0.009 0.000 1.064 333 S CB 0.114 63.286 63.200 -0.046 0.000 0.990 333 S HN 0.535 nan 8.310 nan 0.000 0.502 334 V N 5.155 125.084 119.914 0.025 0.000 2.453 334 V HA 0.118 4.240 4.120 0.003 0.000 0.247 334 V C 0.547 176.647 176.094 0.009 0.000 1.048 334 V CA 1.063 63.376 62.300 0.022 0.000 1.049 334 V CB -0.298 31.541 31.823 0.027 0.000 0.672 334 V HN 0.734 nan 8.190 nan 0.000 0.457 335 L N 0.009 121.235 121.223 0.004 0.000 2.482 335 L HA 0.762 5.104 4.340 0.003 0.000 0.269 335 L C -0.123 176.741 176.870 -0.011 0.000 0.967 335 L CA -0.448 54.390 54.840 -0.003 0.000 0.851 335 L CB 1.098 43.157 42.059 -0.000 0.000 1.242 335 L HN 0.016 nan 8.230 nan 0.000 0.404 336 A N 5.526 128.334 122.820 -0.019 0.000 2.425 336 A HA 0.634 4.956 4.320 0.003 0.000 0.242 336 A C -2.237 175.333 177.584 -0.023 0.000 1.077 336 A CA -0.996 51.024 52.037 -0.028 0.000 0.781 336 A CB -0.693 18.285 19.000 -0.037 0.000 1.020 336 A HN 0.675 nan 8.150 nan 0.000 0.494 337 P HA 0.074 nan 4.420 nan 0.000 0.257 337 P C -0.428 176.861 177.300 -0.019 0.000 1.162 337 P CA 1.025 64.112 63.100 -0.021 0.000 0.762 337 P CB 0.219 31.903 31.700 -0.025 0.000 0.753 338 S N 1.511 117.202 115.700 -0.015 0.000 2.547 338 S HA 0.697 5.169 4.470 0.003 0.000 0.270 338 S C 0.237 174.831 174.600 -0.011 0.000 1.150 338 S CA -0.672 57.520 58.200 -0.013 0.000 0.850 338 S CB 1.137 64.329 63.200 -0.012 0.000 1.118 338 S HN 0.499 nan 8.310 nan 0.000 0.461 339 G N 0.000 108.794 108.800 -0.010 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 45.095 45.100 -0.009 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925