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 2dd9_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTFKIESRIH GNLNGEKFEL VGGGVGEEGR LEIEMKTKDK PLAFSPFLLS DATA SEQUENCE TCMXXXFYHF ASFPKGTKNI YLHAATNGGY TNTRKEIYED GGILEVNFRY DATA SEQUENCE TYEFNKIIGD VECIGHGFPS QSPIFKDTIV KSCPTVDLML PMSGNIIASS DATA SEQUENCE YARAFQLKDG SFYTAEVKNN IDFKNPIHES FSKSGPMFTH RRVEETHTKE DATA SEQUENCE NLAMVEYQQV FNSAPRD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.644 174.700 -0.093 0.000 1.109 2 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 2 T CB 0.000 68.763 68.868 -0.174 0.000 0.612 3 T N 1.428 115.850 114.554 -0.221 0.000 2.882 3 T HA 0.716 5.066 4.350 -0.000 0.000 0.287 3 T C -1.117 173.297 174.700 -0.477 0.000 1.014 3 T CA 0.091 62.085 62.100 -0.177 0.000 1.049 3 T CB 0.061 68.849 68.868 -0.134 0.000 1.001 3 T HN 0.340 nan 8.240 nan 0.000 0.525 4 F N 0.145 120.100 119.950 0.008 0.000 2.631 4 F HA 0.437 4.964 4.527 -0.000 0.000 0.308 4 F C 0.251 176.005 175.800 -0.078 0.000 1.097 4 F CA -1.294 56.715 58.000 0.015 0.000 0.952 4 F CB 1.768 40.888 39.000 0.200 0.000 1.307 4 F HN 0.228 nan 8.300 nan 0.000 0.450 5 K N 2.332 122.802 120.400 0.117 0.000 2.185 5 K HA 0.671 4.991 4.320 -0.000 0.000 0.271 5 K C -0.933 175.656 176.600 -0.017 0.000 1.013 5 K CA -0.379 55.911 56.287 0.005 0.000 0.943 5 K CB 1.318 33.822 32.500 0.007 0.000 0.998 5 K HN 0.467 nan 8.250 nan 0.000 0.468 6 I N 1.380 121.873 120.570 -0.128 0.000 2.569 6 I HA 0.289 4.458 4.170 -0.000 0.000 0.296 6 I C -0.464 175.586 176.117 -0.111 0.000 1.028 6 I CA -0.626 60.534 61.300 -0.234 0.000 1.082 6 I CB 2.064 39.759 38.000 -0.508 0.000 1.264 6 I HN 0.634 nan 8.210 nan 0.000 0.429 7 E N 3.653 123.839 120.200 -0.024 0.000 2.314 7 E HA 0.652 5.002 4.350 -0.000 0.000 0.272 7 E C -1.659 175.055 176.600 0.190 0.000 0.884 7 E CA -0.407 56.030 56.400 0.062 0.000 0.753 7 E CB 2.235 31.968 29.700 0.056 0.000 1.213 7 E HN 0.526 nan 8.360 nan 0.000 0.432 8 S N 2.718 118.528 115.700 0.183 0.000 2.550 8 S HA 0.583 5.053 4.470 -0.000 0.000 0.270 8 S C -1.787 172.895 174.600 0.137 0.000 1.145 8 S CA -0.769 57.571 58.200 0.234 0.000 0.852 8 S CB 1.403 64.836 63.200 0.389 0.000 1.119 8 S HN 0.537 nan 8.310 nan 0.000 0.465 9 R N 3.220 123.784 120.500 0.108 0.000 2.575 9 R HA 0.693 5.033 4.340 -0.000 0.000 0.293 9 R C -1.717 174.639 176.300 0.094 0.000 0.983 9 R CA -0.548 55.608 56.100 0.093 0.000 0.887 9 R CB 0.958 31.301 30.300 0.072 0.000 1.184 9 R HN 0.670 nan 8.270 nan 0.000 0.445 10 I N 4.757 125.382 120.570 0.091 0.000 2.406 10 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 10 I C -0.771 175.356 176.117 0.017 0.000 0.999 10 I CA -0.876 60.436 61.300 0.019 0.000 1.124 10 I CB 1.679 39.735 38.000 0.093 0.000 1.289 10 I HN 0.804 nan 8.210 nan 0.000 0.441 11 H N 3.511 122.459 119.070 -0.202 0.000 2.895 11 H HA 0.966 5.522 4.556 -0.000 0.000 0.373 11 H C -0.268 174.759 175.328 -0.502 0.000 1.174 11 H CA -0.752 55.086 56.048 -0.349 0.000 1.144 11 H CB 2.155 31.781 29.762 -0.227 0.000 1.793 11 H HN 0.754 nan 8.280 nan 0.000 0.551 12 G N 0.999 109.397 108.800 -0.669 0.000 2.441 12 G HA2 0.289 4.249 3.960 -0.000 0.000 0.222 12 G HA3 0.289 4.249 3.960 -0.000 0.000 0.222 12 G C -1.817 172.734 174.900 -0.582 0.000 1.254 12 G CA -0.570 44.194 45.100 -0.560 0.000 0.959 12 G HN 1.216 nan 8.290 nan 0.000 0.474 13 N N -1.698 116.866 118.700 -0.225 0.000 2.745 13 N HA 0.624 5.364 4.740 -0.000 0.000 0.256 13 N C -1.735 173.952 175.510 0.294 0.000 1.268 13 N CA -0.749 52.368 53.050 0.113 0.000 0.887 13 N CB 2.037 40.565 38.487 0.068 0.000 1.575 13 N HN 0.983 nan 8.380 nan 0.000 0.496 14 L N 1.678 123.107 121.223 0.342 0.000 2.376 14 L HA 0.584 4.924 4.340 -0.000 0.000 0.275 14 L C -0.578 176.404 176.870 0.188 0.000 0.987 14 L CA -0.221 54.701 54.840 0.137 0.000 0.828 14 L CB 0.963 42.829 42.059 -0.322 0.000 1.249 14 L HN 0.806 nan 8.230 nan 0.000 0.409 15 N N 3.942 122.775 118.700 0.223 0.000 2.708 15 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 15 N C 0.767 176.375 175.510 0.164 0.000 1.097 15 N CA 1.560 54.746 53.050 0.228 0.000 0.710 15 N CB -1.078 37.579 38.487 0.283 0.000 1.032 15 N HN 1.155 nan 8.380 nan 0.000 0.551 16 G N -1.168 107.721 108.800 0.148 0.000 2.232 16 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.226 16 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.226 16 G C -0.197 174.772 174.900 0.115 0.000 0.996 16 G CA 0.288 45.453 45.100 0.108 0.000 0.626 16 G HN 0.607 nan 8.290 nan 0.000 0.509 17 E N 1.415 121.714 120.200 0.165 0.000 2.134 17 E HA 0.495 4.845 4.350 -0.000 0.000 0.278 17 E C 0.341 177.089 176.600 0.248 0.000 0.959 17 E CA -0.674 55.836 56.400 0.182 0.000 0.783 17 E CB 0.467 30.287 29.700 0.200 0.000 1.095 17 E HN 0.350 nan 8.360 nan 0.000 0.399 18 K N 3.225 123.721 120.400 0.161 0.000 2.219 18 K HA 0.272 4.592 4.320 -0.000 0.000 0.258 18 K C -0.350 176.386 176.600 0.228 0.000 1.008 18 K CA 0.001 56.351 56.287 0.105 0.000 0.928 18 K CB 0.451 32.961 32.500 0.016 0.000 0.983 18 K HN 0.361 nan 8.250 nan 0.000 0.484 19 F N -1.639 118.364 119.950 0.089 0.000 2.668 19 F HA 0.537 5.064 4.527 -0.000 0.000 0.309 19 F C -1.211 174.626 175.800 0.060 0.000 1.117 19 F CA -1.086 56.955 58.000 0.067 0.000 0.951 19 F CB 1.683 40.739 39.000 0.093 0.000 1.323 19 F HN 0.498 nan 8.300 nan 0.000 0.451 20 E N 1.864 122.197 120.200 0.221 0.000 2.335 20 E HA 0.660 5.010 4.350 -0.000 0.000 0.280 20 E C -2.391 174.302 176.600 0.155 0.000 0.918 20 E CA -0.730 55.741 56.400 0.118 0.000 0.765 20 E CB 2.450 32.172 29.700 0.037 0.000 1.218 20 E HN 0.750 nan 8.360 nan 0.000 0.425 21 L N 3.091 124.401 121.223 0.145 0.000 2.388 21 L HA 0.690 5.030 4.340 -0.000 0.000 0.264 21 L C -0.839 176.077 176.870 0.078 0.000 0.998 21 L CA -0.929 53.972 54.840 0.101 0.000 0.817 21 L CB 2.019 44.141 42.059 0.105 0.000 1.338 21 L HN 0.455 nan 8.230 nan 0.000 0.414 22 V N -1.452 118.495 119.914 0.056 0.000 3.049 22 V HA 1.123 5.243 4.120 -0.000 0.000 0.309 22 V C -0.285 175.837 176.094 0.048 0.000 1.148 22 V CA 0.119 62.451 62.300 0.053 0.000 0.990 22 V CB 1.367 33.212 31.823 0.035 0.000 1.039 22 V HN 1.041 nan 8.190 nan 0.000 0.430 23 G N 0.462 109.295 108.800 0.056 0.000 2.360 23 G HA2 0.839 4.799 3.960 -0.000 0.000 0.276 23 G HA3 0.839 4.799 3.960 -0.000 0.000 0.276 23 G C -0.288 174.641 174.900 0.049 0.000 1.256 23 G CA 0.216 45.343 45.100 0.045 0.000 0.890 23 G HN 2.260 nan 8.290 nan 0.000 0.486 24 G N -2.618 106.199 108.800 0.030 0.000 2.348 24 G HA2 0.872 4.832 3.960 -0.000 0.000 0.296 24 G HA3 0.872 4.832 3.960 -0.000 0.000 0.296 24 G C -0.015 174.860 174.900 -0.041 0.000 1.258 24 G CA 1.255 46.355 45.100 -0.001 0.000 0.868 24 G HN 2.440 nan 8.290 nan 0.000 0.488 25 G N -2.157 106.589 108.800 -0.091 0.000 2.512 25 G HA2 0.695 4.655 3.960 -0.000 0.000 0.181 25 G HA3 0.695 4.655 3.960 -0.000 0.000 0.181 25 G C -1.029 173.770 174.900 -0.168 0.000 1.173 25 G CA 1.036 46.068 45.100 -0.114 0.000 0.988 25 G HN 2.185 nan 8.290 nan 0.000 0.485 26 V N -2.433 117.348 119.914 -0.221 0.000 3.078 26 V HA 1.043 5.163 4.120 -0.000 0.000 0.311 26 V C 0.049 175.861 176.094 -0.470 0.000 1.138 26 V CA -0.006 62.131 62.300 -0.272 0.000 1.007 26 V CB 1.488 33.208 31.823 -0.171 0.000 1.045 26 V HN 2.272 nan 8.190 nan 0.000 0.432 27 G N 1.572 109.983 108.800 -0.648 0.000 2.706 27 G HA2 0.760 4.720 3.960 -0.000 0.000 0.297 27 G HA3 0.760 4.720 3.960 -0.000 0.000 0.297 27 G C -1.233 173.424 174.900 -0.406 0.000 1.403 27 G CA -0.228 44.222 45.100 -1.083 0.000 0.954 27 G HN 1.221 nan 8.290 nan 0.000 0.500 28 E N -0.585 119.576 120.200 -0.066 0.000 2.440 28 E HA 0.441 4.791 4.350 -0.000 0.000 0.263 28 E C -0.687 176.152 176.600 0.399 0.000 0.938 28 E CA -0.938 55.601 56.400 0.233 0.000 0.831 28 E CB 1.637 31.395 29.700 0.097 0.000 1.456 28 E HN 0.424 nan 8.360 nan 0.000 0.427 29 E N -0.038 120.361 120.200 0.331 0.000 2.161 29 E HA 0.205 4.555 4.350 -0.000 0.000 0.263 29 E C 0.335 177.099 176.600 0.274 0.000 1.185 29 E CA 0.902 57.496 56.400 0.323 0.000 0.938 29 E CB -0.709 29.144 29.700 0.254 0.000 1.023 29 E HN 0.818 nan 8.360 nan 0.000 0.433 30 G N 4.340 113.323 108.800 0.305 0.000 2.176 30 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.232 30 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.232 30 G C 0.147 175.182 174.900 0.225 0.000 0.986 30 G CA 0.173 45.429 45.100 0.260 0.000 0.643 30 G HN 0.628 nan 8.290 nan 0.000 0.522 31 R N -0.478 120.115 120.500 0.155 0.000 2.561 31 R HA 0.606 4.946 4.340 -0.000 0.000 0.266 31 R C -1.522 174.694 176.300 -0.139 0.000 1.091 31 R CA -0.635 55.431 56.100 -0.056 0.000 0.927 31 R CB 1.160 31.408 30.300 -0.087 0.000 1.240 31 R HN 0.852 nan 8.270 nan 0.000 0.449 32 L N 0.115 121.202 121.223 -0.226 0.000 2.424 32 L HA 0.722 5.062 4.340 -0.000 0.000 0.258 32 L C -1.366 175.366 176.870 -0.230 0.000 0.995 32 L CA -0.562 54.099 54.840 -0.297 0.000 0.821 32 L CB 2.107 43.989 42.059 -0.294 0.000 1.383 32 L HN 0.725 nan 8.230 nan 0.000 0.410 33 E N 2.092 122.164 120.200 -0.214 0.000 2.292 33 E HA 0.801 5.151 4.350 -0.000 0.000 0.272 33 E C -1.450 175.087 176.600 -0.106 0.000 0.881 33 E CA -0.858 55.463 56.400 -0.131 0.000 0.754 33 E CB 3.023 32.654 29.700 -0.114 0.000 1.201 33 E HN 0.847 nan 8.360 nan 0.000 0.425 34 I N 0.854 121.402 120.570 -0.037 0.000 2.827 34 I HA 0.382 4.552 4.170 -0.000 0.000 0.298 34 I C -1.757 174.378 176.117 0.030 0.000 1.235 34 I CA -0.516 60.779 61.300 -0.007 0.000 1.021 34 I CB 2.246 40.271 38.000 0.042 0.000 1.259 34 I HN 0.709 nan 8.210 nan 0.000 0.427 35 E N 7.325 127.541 120.200 0.026 0.000 2.272 35 E HA 0.631 4.981 4.350 -0.000 0.000 0.269 35 E C -1.467 175.154 176.600 0.036 0.000 0.877 35 E CA -0.833 55.587 56.400 0.033 0.000 0.755 35 E CB 2.822 32.532 29.700 0.016 0.000 1.192 35 E HN 0.485 nan 8.360 nan 0.000 0.422 36 M N 2.031 121.650 119.600 0.032 0.000 2.531 36 M HA 0.409 4.889 4.480 -0.000 0.000 0.286 36 M C -1.167 175.135 176.300 0.003 0.000 1.232 36 M CA -0.924 54.392 55.300 0.027 0.000 0.877 36 M CB 2.878 35.504 32.600 0.043 0.000 1.726 36 M HN 0.369 nan 8.290 nan 0.000 0.463 37 K N -0.050 120.353 120.400 0.005 0.000 2.375 37 K HA 0.712 5.032 4.320 -0.000 0.000 0.249 37 K C -0.674 175.925 176.600 -0.002 0.000 0.942 37 K CA -0.759 55.522 56.287 -0.009 0.000 0.806 37 K CB 1.866 34.364 32.500 -0.005 0.000 1.227 37 K HN 0.702 nan 8.250 nan 0.000 0.430 38 T N -0.004 114.539 114.554 -0.020 0.000 2.860 38 T HA 0.231 4.581 4.350 -0.000 0.000 0.299 38 T C -0.187 174.518 174.700 0.009 0.000 1.045 38 T CA -0.702 61.397 62.100 -0.002 0.000 1.071 38 T CB 0.628 69.475 68.868 -0.036 0.000 0.985 38 T HN 0.503 nan 8.240 nan 0.000 0.537 39 K N 1.531 121.947 120.400 0.027 0.000 2.164 39 K HA 0.265 4.585 4.320 -0.000 0.000 0.258 39 K C 0.013 176.623 176.600 0.017 0.000 0.951 39 K CA -0.648 55.650 56.287 0.018 0.000 0.844 39 K CB 1.442 33.953 32.500 0.019 0.000 1.099 39 K HN 0.814 nan 8.250 nan 0.000 0.435 40 D N 0.247 120.652 120.400 0.007 0.000 2.527 40 D HA -0.237 4.403 4.640 -0.000 0.000 0.160 40 D C 0.015 176.317 176.300 0.004 0.000 1.646 40 D CA 1.932 55.936 54.000 0.006 0.000 1.652 40 D CB -0.437 40.369 40.800 0.011 0.000 1.337 40 D HN 0.789 nan 8.370 nan 0.000 0.432 41 K N -0.649 119.753 120.400 0.003 0.000 2.579 41 K HA 0.604 4.924 4.320 -0.000 0.000 0.284 41 K C -3.275 173.307 176.600 -0.029 0.000 0.990 41 K CA -1.431 54.852 56.287 -0.008 0.000 0.880 41 K CB 2.661 35.164 32.500 0.004 0.000 1.488 41 K HN -0.194 nan 8.250 nan 0.000 0.425 42 P HA 0.147 nan 4.420 nan 0.000 0.274 42 P C -0.264 176.947 177.300 -0.148 0.000 1.246 42 P CA -0.529 62.514 63.100 -0.094 0.000 0.795 42 P CB 0.617 32.268 31.700 -0.083 0.000 1.006 43 L N 0.946 122.005 121.223 -0.273 0.000 2.485 43 L HA 0.089 4.429 4.340 -0.000 0.000 0.275 43 L C 1.687 178.324 176.870 -0.389 0.000 1.207 43 L CA -0.171 54.364 54.840 -0.509 0.000 0.855 43 L CB 0.139 41.662 42.059 -0.893 0.000 1.114 43 L HN 0.453 nan 8.230 nan 0.000 0.485 44 A N 3.670 126.305 122.820 -0.308 0.000 2.307 44 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 44 A C 0.062 177.723 177.584 0.129 0.000 1.228 44 A CA 0.083 52.115 52.037 -0.009 0.000 0.857 44 A CB -0.452 18.644 19.000 0.160 0.000 0.897 44 A HN 0.615 nan 8.150 nan 0.000 0.495 45 F N -3.998 115.901 119.950 -0.085 0.000 2.715 45 F HA 0.674 5.201 4.527 -0.000 0.000 0.318 45 F C 0.017 175.674 175.800 -0.239 0.000 1.141 45 F CA -1.298 56.588 58.000 -0.189 0.000 0.950 45 F CB 0.618 39.367 39.000 -0.419 0.000 1.374 45 F HN -0.237 nan 8.300 nan 0.000 0.477 46 S N 2.928 118.610 115.700 -0.030 0.000 2.544 46 S HA 0.156 4.626 4.470 -0.000 0.000 0.290 46 S C -1.198 173.360 174.600 -0.071 0.000 1.276 46 S CA -0.820 57.353 58.200 -0.044 0.000 1.075 46 S CB 0.326 63.495 63.200 -0.051 0.000 0.849 46 S HN 0.572 nan 8.310 nan 0.000 0.494 47 P HA -0.077 nan 4.420 nan 0.000 0.225 47 P C 0.975 178.095 177.300 -0.300 0.000 1.148 47 P CA 0.997 63.875 63.100 -0.370 0.000 0.779 47 P CB -0.081 31.326 31.700 -0.487 0.000 0.780 48 F N -0.252 119.670 119.950 -0.046 0.000 2.333 48 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 48 F C 2.254 178.106 175.800 0.087 0.000 1.083 48 F CA 0.681 58.733 58.000 0.087 0.000 1.395 48 F CB -1.116 37.858 39.000 -0.042 0.000 1.056 48 F HN -0.133 nan 8.300 nan 0.000 0.529 49 L N -0.258 121.018 121.223 0.090 0.000 2.362 49 L HA -0.078 4.262 4.340 -0.000 0.000 0.219 49 L C 1.500 178.507 176.870 0.228 0.000 1.134 49 L CA 1.639 56.562 54.840 0.139 0.000 0.807 49 L CB -0.438 41.551 42.059 -0.117 0.000 0.927 49 L HN 0.143 nan 8.230 nan 0.000 0.447 50 L N -2.041 119.267 121.223 0.142 0.000 2.607 50 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 50 L C 2.097 179.059 176.870 0.153 0.000 1.123 50 L CA 0.002 54.913 54.840 0.119 0.000 0.890 50 L CB -0.261 41.800 42.059 0.003 0.000 1.103 50 L HN 0.077 nan 8.230 nan 0.000 0.468 51 S N 0.346 116.182 115.700 0.227 0.000 2.359 51 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 51 S C 2.120 176.893 174.600 0.288 0.000 1.035 51 S CA 2.241 60.612 58.200 0.286 0.000 1.018 51 S CB -0.346 63.097 63.200 0.407 0.000 0.876 51 S HN 0.639 nan 8.310 nan 0.000 0.448 52 T N -1.234 113.510 114.554 0.315 0.000 3.072 52 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 52 T C 1.729 176.654 174.700 0.376 0.000 1.127 52 T CA 0.940 63.230 62.100 0.316 0.000 1.107 52 T CB -0.821 68.237 68.868 0.317 0.000 0.910 52 T HN 0.405 nan 8.240 nan 0.000 0.513 53 C N 0.717 120.216 119.300 0.330 0.000 2.495 53 C HA 0.449 4.909 4.460 -0.000 0.000 0.275 53 C C 1.572 176.745 174.990 0.305 0.000 1.392 53 C CA -0.569 58.634 59.018 0.308 0.000 1.766 53 C CB -1.040 26.788 27.740 0.147 0.000 1.933 53 C HN 0.573 nan 8.230 nan 0.000 0.519 59 Y N -0.583 119.582 120.300 -0.226 0.000 2.403 59 Y HA -0.238 4.312 4.550 -0.000 0.000 0.291 59 Y C 1.888 177.522 175.900 -0.444 0.000 1.143 59 Y CA 0.944 58.704 58.100 -0.566 0.000 1.257 59 Y CB -0.114 37.506 38.460 -1.401 0.000 0.984 59 Y HN 0.641 nan 8.280 nan 0.000 0.550 60 H N -1.237 117.694 119.070 -0.232 0.000 2.457 60 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 60 H C 0.770 175.882 175.328 -0.360 0.000 1.092 60 H CA 1.246 57.102 56.048 -0.321 0.000 1.309 60 H CB -0.785 28.524 29.762 -0.756 0.000 1.382 60 H HN 0.283 nan 8.280 nan 0.000 0.535 61 F N 0.664 120.805 119.950 0.318 0.000 2.873 61 F HA 0.436 4.963 4.527 -0.000 0.000 0.289 61 F C 0.907 176.846 175.800 0.231 0.000 1.206 61 F CA -0.429 57.719 58.000 0.246 0.000 1.401 61 F CB 0.000 39.107 39.000 0.178 0.000 0.996 61 F HN 0.117 nan 8.300 nan 0.000 0.511 62 A N 0.169 123.207 122.820 0.363 0.000 2.306 62 A HA 0.668 4.988 4.320 -0.000 0.000 0.330 62 A C 0.177 177.969 177.584 0.347 0.000 1.146 62 A CA -0.606 51.599 52.037 0.281 0.000 0.827 62 A CB 0.588 19.671 19.000 0.139 0.000 1.178 62 A HN 0.242 nan 8.150 nan 0.000 0.490 63 S N 0.338 116.181 115.700 0.240 0.000 2.562 63 S HA 0.751 5.221 4.470 -0.000 0.000 0.275 63 S C -0.703 174.016 174.600 0.198 0.000 1.281 63 S CA -0.237 58.122 58.200 0.266 0.000 1.045 63 S CB 0.393 63.706 63.200 0.188 0.000 0.962 63 S HN 0.387 nan 8.310 nan 0.000 0.503 64 F N 1.924 121.947 119.950 0.121 0.000 2.507 64 F HA 0.597 5.124 4.527 -0.000 0.000 0.327 64 F C -1.910 173.943 175.800 0.088 0.000 1.068 64 F CA -2.077 55.987 58.000 0.108 0.000 0.965 64 F CB 1.341 40.387 39.000 0.078 0.000 1.192 64 F HN 0.453 nan 8.300 nan 0.000 0.476 65 P HA 0.060 nan 4.420 nan 0.000 0.272 65 P C -0.980 176.404 177.300 0.140 0.000 1.223 65 P CA -0.529 62.661 63.100 0.151 0.000 0.784 65 P CB 0.758 32.527 31.700 0.116 0.000 0.923 66 K N 0.688 121.144 120.400 0.094 0.000 2.484 66 K HA 0.203 4.523 4.320 -0.000 0.000 0.280 66 K C 1.226 177.859 176.600 0.055 0.000 1.013 66 K CA 1.274 57.602 56.287 0.068 0.000 1.029 66 K CB -0.567 31.962 32.500 0.048 0.000 0.902 66 K HN 0.807 nan 8.250 nan 0.000 0.481 67 G N 2.470 111.295 108.800 0.041 0.000 2.213 67 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.226 67 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.226 67 G C -0.106 174.812 174.900 0.030 0.000 0.992 67 G CA 0.186 45.303 45.100 0.027 0.000 0.632 67 G HN 0.623 nan 8.290 nan 0.000 0.511 68 T N 1.205 115.794 114.554 0.059 0.000 2.812 68 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 68 T C -0.130 174.553 174.700 -0.029 0.000 0.990 68 T CA -0.432 61.712 62.100 0.073 0.000 0.960 68 T CB 2.353 71.343 68.868 0.204 0.000 0.948 68 T HN 0.464 nan 8.240 nan 0.000 0.438 69 K N 2.686 122.943 120.400 -0.239 0.000 2.237 69 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 69 K C 0.427 176.545 176.600 -0.803 0.000 1.015 69 K CA -0.659 55.329 56.287 -0.499 0.000 0.949 69 K CB 0.484 32.458 32.500 -0.877 0.000 0.976 69 K HN 0.504 nan 8.250 nan 0.000 0.472 70 N N 4.941 123.071 118.700 -0.950 0.000 2.416 70 N HA -0.057 4.683 4.740 -0.000 0.000 0.271 70 N C 1.130 176.090 175.510 -0.915 0.000 1.245 70 N CA 0.093 52.219 53.050 -1.540 0.000 0.940 70 N CB 0.161 38.246 38.487 -0.670 0.000 1.175 70 N HN 0.662 nan 8.380 nan 0.000 0.483 71 I N 1.705 121.661 120.570 -1.023 0.000 2.454 71 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 71 I C 0.752 176.602 176.117 -0.445 0.000 1.156 71 I CA 0.969 61.861 61.300 -0.680 0.000 1.433 71 I CB -0.417 37.019 38.000 -0.940 0.000 1.082 71 I HN 0.321 nan 8.210 nan 0.000 0.432 72 Y N 1.337 121.511 120.300 -0.210 0.000 2.243 72 Y HA 0.038 4.588 4.550 -0.000 0.000 0.293 72 Y C 2.524 178.387 175.900 -0.062 0.000 1.124 72 Y CA 0.815 58.777 58.100 -0.229 0.000 1.159 72 Y CB -0.396 37.799 38.460 -0.441 0.000 1.008 72 Y HN 0.059 nan 8.280 nan 0.000 0.527 73 L N -0.706 120.535 121.223 0.030 0.000 2.093 73 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 73 L C 2.458 179.300 176.870 -0.047 0.000 1.085 73 L CA 1.618 56.441 54.840 -0.029 0.000 0.755 73 L CB -0.546 41.470 42.059 -0.071 0.000 0.904 73 L HN 0.337 nan 8.230 nan 0.000 0.435 74 H N 0.208 119.195 119.070 -0.138 0.000 2.353 74 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 74 H C 2.122 177.429 175.328 -0.034 0.000 1.090 74 H CA 1.576 57.563 56.048 -0.102 0.000 1.327 74 H CB 0.087 29.767 29.762 -0.137 0.000 1.383 74 H HN 0.254 nan 8.280 nan 0.000 0.508 75 A N 0.837 123.649 122.820 -0.013 0.000 1.972 75 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 75 A C 2.583 180.146 177.584 -0.036 0.000 1.169 75 A CA 1.441 53.514 52.037 0.061 0.000 0.635 75 A CB -1.261 17.992 19.000 0.421 0.000 0.810 75 A HN 0.627 nan 8.150 nan 0.000 0.446 76 A N -0.843 121.890 122.820 -0.144 0.000 2.024 76 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 76 A C 2.001 179.289 177.584 -0.494 0.000 1.164 76 A CA 2.092 53.755 52.037 -0.624 0.000 0.643 76 A CB -0.841 17.597 19.000 -0.936 0.000 0.806 76 A HN 0.438 nan 8.150 nan 0.000 0.451 77 T N -0.406 113.970 114.554 -0.298 0.000 3.086 77 T HA 0.127 4.477 4.350 -0.000 0.000 0.250 77 T C 0.468 175.064 174.700 -0.174 0.000 1.074 77 T CA 0.019 61.997 62.100 -0.203 0.000 0.988 77 T CB -0.037 68.738 68.868 -0.155 0.000 0.988 77 T HN 0.412 nan 8.240 nan 0.000 0.530 78 N N 0.841 119.429 118.700 -0.187 0.000 2.646 78 N HA 0.329 5.069 4.740 -0.000 0.000 0.303 78 N C 0.947 176.445 175.510 -0.020 0.000 1.921 78 N CA 0.334 53.308 53.050 -0.127 0.000 0.872 78 N CB 1.274 39.617 38.487 -0.240 0.000 1.327 78 N HN 0.424 nan 8.380 nan 0.000 0.492 79 G N 0.011 108.820 108.800 0.015 0.000 2.258 79 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.233 79 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.233 79 G C 0.558 175.529 174.900 0.118 0.000 1.006 79 G CA 0.213 45.354 45.100 0.068 0.000 0.620 79 G HN 0.940 nan 8.290 nan 0.000 0.511 80 G N -1.004 107.883 108.800 0.144 0.000 2.681 80 G HA2 0.432 4.392 3.960 -0.000 0.000 0.220 80 G HA3 0.432 4.392 3.960 -0.000 0.000 0.220 80 G C -0.220 174.832 174.900 0.253 0.000 1.353 80 G CA 0.623 45.862 45.100 0.231 0.000 0.872 80 G HN 2.367 nan 8.290 nan 0.000 0.557 81 Y N -2.795 117.521 120.300 0.028 0.000 2.677 81 Y HA 0.798 5.348 4.550 -0.000 0.000 0.334 81 Y C -0.034 175.832 175.900 -0.056 0.000 1.196 81 Y CA -0.263 57.718 58.100 -0.200 0.000 1.059 81 Y CB 0.976 38.963 38.460 -0.789 0.000 1.315 81 Y HN 1.647 nan 8.280 nan 0.000 0.455 82 T N -0.301 114.229 114.554 -0.040 0.000 2.916 82 T HA 0.517 4.867 4.350 -0.000 0.000 0.292 82 T C -1.563 173.182 174.700 0.076 0.000 1.055 82 T CA -0.877 61.189 62.100 -0.056 0.000 1.009 82 T CB 2.115 70.958 68.868 -0.042 0.000 1.118 82 T HN 0.972 nan 8.240 nan 0.000 0.497 83 N N 0.041 118.784 118.700 0.073 0.000 2.258 83 N HA 0.478 5.218 4.740 -0.000 0.000 0.299 83 N C -1.516 174.094 175.510 0.167 0.000 1.047 83 N CA -0.589 52.515 53.050 0.090 0.000 0.814 83 N CB 1.957 40.377 38.487 -0.112 0.000 1.413 83 N HN 0.693 nan 8.380 nan 0.000 0.478 84 T N 2.514 117.149 114.554 0.134 0.000 2.840 84 T HA 0.348 4.698 4.350 -0.000 0.000 0.287 84 T C -0.478 174.302 174.700 0.133 0.000 0.991 84 T CA -0.518 61.654 62.100 0.119 0.000 0.964 84 T CB 1.320 70.227 68.868 0.064 0.000 0.954 84 T HN 0.502 nan 8.240 nan 0.000 0.438 85 R N 2.130 122.727 120.500 0.163 0.000 2.778 85 R HA 0.701 5.041 4.340 -0.000 0.000 0.277 85 R C -1.197 175.155 176.300 0.087 0.000 0.977 85 R CA -0.904 55.285 56.100 0.147 0.000 0.950 85 R CB 1.278 31.735 30.300 0.261 0.000 1.165 85 R HN 0.497 nan 8.270 nan 0.000 0.474 86 K N 2.301 122.725 120.400 0.040 0.000 2.565 86 K HA 0.229 4.548 4.320 -0.000 0.000 0.249 86 K C -1.546 175.030 176.600 -0.041 0.000 0.958 86 K CA -0.450 55.845 56.287 0.014 0.000 0.806 86 K CB 1.728 34.228 32.500 0.000 0.000 1.194 86 K HN 0.605 nan 8.250 nan 0.000 0.434 87 E N 4.758 124.948 120.200 -0.016 0.000 2.158 87 E HA 0.336 4.686 4.350 -0.000 0.000 0.271 87 E C -0.692 175.827 176.600 -0.134 0.000 0.911 87 E CA -0.664 55.670 56.400 -0.110 0.000 0.767 87 E CB 1.905 31.610 29.700 0.008 0.000 1.120 87 E HN 0.449 nan 8.360 nan 0.000 0.405 88 I N 3.976 124.386 120.570 -0.268 0.000 2.390 88 I HA 0.229 4.399 4.170 -0.000 0.000 0.283 88 I C -0.750 175.165 176.117 -0.337 0.000 1.016 88 I CA -0.694 60.476 61.300 -0.217 0.000 1.151 88 I CB 0.369 38.273 38.000 -0.159 0.000 1.293 88 I HN 0.431 nan 8.210 nan 0.000 0.458 89 Y N 3.981 124.169 120.300 -0.188 0.000 2.301 89 Y HA 0.023 4.573 4.550 -0.000 0.000 0.328 89 Y C 1.760 177.587 175.900 -0.122 0.000 1.242 89 Y CA -0.372 57.606 58.100 -0.204 0.000 1.323 89 Y CB 0.780 39.118 38.460 -0.203 0.000 1.266 89 Y HN 0.595 nan 8.280 nan 0.000 0.527 90 E N -0.283 119.943 120.200 0.044 0.000 2.333 90 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 90 E C 0.213 176.901 176.600 0.147 0.000 1.007 90 E CA 1.525 57.977 56.400 0.087 0.000 0.845 90 E CB -0.202 29.567 29.700 0.115 0.000 0.766 90 E HN 0.748 nan 8.360 nan 0.000 0.507 91 D N -0.555 119.991 120.400 0.243 0.000 2.342 91 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 91 D C 1.271 177.617 176.300 0.078 0.000 1.101 91 D CA 0.333 54.446 54.000 0.189 0.000 0.837 91 D CB 0.546 41.506 40.800 0.266 0.000 0.938 91 D HN 0.332 nan 8.370 nan 0.000 0.508 92 G N -0.583 108.225 108.800 0.013 0.000 2.234 92 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.235 92 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.235 92 G C 0.722 175.465 174.900 -0.261 0.000 0.997 92 G CA -0.123 44.930 45.100 -0.078 0.000 0.623 92 G HN 0.773 nan 8.290 nan 0.000 0.514 93 G N 0.060 108.582 108.800 -0.463 0.000 2.432 93 G HA2 0.490 4.450 3.960 -0.000 0.000 0.239 93 G HA3 0.490 4.450 3.960 -0.000 0.000 0.239 93 G C -0.130 174.237 174.900 -0.887 0.000 1.291 93 G CA 0.156 44.405 45.100 -1.419 0.000 0.863 93 G HN 0.788 nan 8.290 nan 0.000 0.560 94 I N 1.441 121.477 120.570 -0.890 0.000 2.499 94 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 94 I C -0.987 175.038 176.117 -0.153 0.000 1.048 94 I CA -0.782 60.269 61.300 -0.415 0.000 1.062 94 I CB 2.181 39.846 38.000 -0.559 0.000 1.238 94 I HN 0.245 nan 8.210 nan 0.000 0.426 95 L N 6.725 128.021 121.223 0.122 0.000 2.325 95 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 95 L C -0.691 176.253 176.870 0.123 0.000 1.004 95 L CA 0.043 55.007 54.840 0.206 0.000 0.823 95 L CB 1.389 43.653 42.059 0.343 0.000 1.236 95 L HN 0.503 nan 8.230 nan 0.000 0.415 96 E N 4.338 124.602 120.200 0.107 0.000 2.176 96 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 96 E C -1.402 175.209 176.600 0.018 0.000 0.893 96 E CA -0.728 55.716 56.400 0.073 0.000 0.761 96 E CB 2.501 32.256 29.700 0.091 0.000 1.133 96 E HN 0.334 nan 8.360 nan 0.000 0.409 97 V N 2.662 122.571 119.914 -0.009 0.000 2.709 97 V HA 0.391 4.510 4.120 -0.000 0.000 0.308 97 V C -0.672 175.310 176.094 -0.187 0.000 1.062 97 V CA -1.028 61.176 62.300 -0.160 0.000 0.901 97 V CB 2.078 33.788 31.823 -0.188 0.000 1.003 97 V HN 0.589 nan 8.190 nan 0.000 0.425 98 N N 2.207 120.692 118.700 -0.358 0.000 2.354 98 N HA 0.669 5.409 4.740 -0.000 0.000 0.287 98 N C -1.641 173.593 175.510 -0.460 0.000 1.016 98 N CA -0.365 52.537 53.050 -0.247 0.000 0.871 98 N CB 1.217 39.600 38.487 -0.174 0.000 1.299 98 N HN 0.439 nan 8.380 nan 0.000 0.482 99 F N 2.044 121.823 119.950 -0.286 0.000 2.444 99 F HA 0.553 5.080 4.527 -0.000 0.000 0.342 99 F C 0.642 176.057 175.800 -0.642 0.000 1.121 99 F CA -0.650 57.047 58.000 -0.504 0.000 0.997 99 F CB 1.485 40.182 39.000 -0.506 0.000 1.130 99 F HN 0.165 nan 8.300 nan 0.000 0.454 100 R N 2.479 122.602 120.500 -0.629 0.000 2.750 100 R HA 0.643 4.983 4.340 -0.000 0.000 0.281 100 R C -1.750 174.041 176.300 -0.848 0.000 0.972 100 R CA -1.074 54.690 56.100 -0.561 0.000 0.912 100 R CB 2.271 32.398 30.300 -0.288 0.000 1.187 100 R HN 0.577 nan 8.270 nan 0.000 0.464 101 Y N -0.347 119.794 120.300 -0.266 0.000 2.512 101 Y HA 0.432 4.982 4.550 -0.000 0.000 0.348 101 Y C 0.098 175.741 175.900 -0.429 0.000 0.990 101 Y CA -0.844 57.029 58.100 -0.377 0.000 1.033 101 Y CB 2.660 40.799 38.460 -0.536 0.000 1.259 101 Y HN 0.536 nan 8.280 nan 0.000 0.461 102 T N -1.370 112.997 114.554 -0.312 0.000 2.876 102 T HA 0.680 5.030 4.350 -0.000 0.000 0.289 102 T C -1.439 173.022 174.700 -0.399 0.000 1.014 102 T CA -0.968 60.988 62.100 -0.240 0.000 0.986 102 T CB 1.023 69.845 68.868 -0.077 0.000 1.021 102 T HN 0.401 nan 8.240 nan 0.000 0.458 103 Y N 0.335 120.680 120.300 0.076 0.000 2.429 103 Y HA 0.688 5.237 4.550 -0.000 0.000 0.342 103 Y C 0.705 176.657 175.900 0.085 0.000 1.004 103 Y CA -0.965 57.174 58.100 0.065 0.000 1.075 103 Y CB 1.838 40.324 38.460 0.043 0.000 1.214 103 Y HN 0.729 nan 8.280 nan 0.000 0.455 104 E N 0.891 121.234 120.200 0.239 0.000 2.404 104 E HA 0.319 4.669 4.350 -0.000 0.000 0.264 104 E C -1.592 175.170 176.600 0.269 0.000 0.946 104 E CA -1.330 55.201 56.400 0.218 0.000 0.806 104 E CB 1.892 31.689 29.700 0.162 0.000 1.334 104 E HN 0.441 nan 8.360 nan 0.000 0.429 105 F N 2.688 122.710 119.950 0.120 0.000 2.571 105 F HA -0.010 4.517 4.527 -0.000 0.000 0.384 105 F C 1.221 177.106 175.800 0.143 0.000 1.058 105 F CA 0.727 58.799 58.000 0.120 0.000 1.200 105 F CB -0.435 38.613 39.000 0.079 0.000 1.077 105 F HN 0.596 nan 8.300 nan 0.000 0.558 106 N N 3.240 121.713 118.700 -0.379 0.000 2.708 106 N HA -0.306 4.434 4.740 -0.000 0.000 0.251 106 N C -0.653 174.918 175.510 0.102 0.000 1.123 106 N CA 1.018 53.938 53.050 -0.215 0.000 0.739 106 N CB -0.565 37.622 38.487 -0.500 0.000 1.113 106 N HN 0.700 nan 8.380 nan 0.000 0.561 107 K N 0.751 121.251 120.400 0.166 0.000 2.501 107 K HA 0.531 4.851 4.320 -0.000 0.000 0.252 107 K C -1.203 175.479 176.600 0.138 0.000 0.934 107 K CA -0.656 55.721 56.287 0.149 0.000 0.797 107 K CB 1.376 33.937 32.500 0.100 0.000 1.270 107 K HN 0.106 nan 8.250 nan 0.000 0.431 108 I N 5.706 126.324 120.570 0.080 0.000 2.378 108 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 108 I C -0.465 175.697 176.117 0.076 0.000 0.992 108 I CA -0.917 60.383 61.300 -0.000 0.000 1.154 108 I CB 1.562 39.500 38.000 -0.103 0.000 1.315 108 I HN 0.495 nan 8.210 nan 0.000 0.448 109 I N 5.452 126.054 120.570 0.053 0.000 2.355 109 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 109 I C 0.649 176.878 176.117 0.186 0.000 0.999 109 I CA -0.367 61.007 61.300 0.123 0.000 1.163 109 I CB 1.602 39.624 38.000 0.036 0.000 1.316 109 I HN 0.604 nan 8.210 nan 0.000 0.454 110 G N 3.412 112.414 108.800 0.337 0.000 2.377 110 G HA2 0.388 4.348 3.960 -0.000 0.000 0.299 110 G HA3 0.388 4.348 3.960 -0.000 0.000 0.299 110 G C -1.206 173.664 174.900 -0.049 0.000 1.150 110 G CA -0.136 45.017 45.100 0.089 0.000 0.847 110 G HN 0.585 nan 8.290 nan 0.000 0.501 111 D N 1.147 121.411 120.400 -0.227 0.000 2.469 111 D HA 0.393 5.033 4.640 -0.000 0.000 0.251 111 D C -0.652 175.488 176.300 -0.267 0.000 1.173 111 D CA -0.328 53.589 54.000 -0.139 0.000 0.882 111 D CB 1.571 42.304 40.800 -0.110 0.000 1.129 111 D HN 0.147 nan 8.370 nan 0.000 0.549 112 V N 3.927 123.674 119.914 -0.278 0.000 2.384 112 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 112 V C 0.137 175.800 176.094 -0.718 0.000 1.020 112 V CA -0.907 61.073 62.300 -0.533 0.000 0.850 112 V CB 1.471 32.993 31.823 -0.502 0.000 0.987 112 V HN 0.516 nan 8.190 nan 0.000 0.436 113 E N 3.676 123.446 120.200 -0.717 0.000 2.081 113 E HA 0.420 4.770 4.350 -0.000 0.000 0.276 113 E C -1.144 175.172 176.600 -0.473 0.000 0.950 113 E CA -0.393 55.560 56.400 -0.745 0.000 0.776 113 E CB 1.263 30.684 29.700 -0.464 0.000 1.094 113 E HN 0.796 nan 8.360 nan 0.000 0.402 114 C N 7.684 126.750 119.300 -0.391 0.000 2.301 114 C HA 0.561 5.021 4.460 -0.000 0.000 0.323 114 C C -1.027 173.929 174.990 -0.056 0.000 1.265 114 C CA -0.698 58.224 59.018 -0.160 0.000 1.503 114 C CB -0.437 27.305 27.740 0.003 0.000 2.195 114 C HN 0.625 nan 8.230 nan 0.000 0.477 115 I N 6.129 126.706 120.570 0.012 0.000 2.382 115 I HA 0.487 4.657 4.170 -0.000 0.000 0.286 115 I C 0.689 176.917 176.117 0.185 0.000 1.002 115 I CA -0.057 61.297 61.300 0.089 0.000 1.135 115 I CB 0.890 38.936 38.000 0.078 0.000 1.288 115 I HN 0.883 nan 8.210 nan 0.000 0.448 116 G N 5.601 114.527 108.800 0.210 0.000 2.461 116 G HA2 0.715 4.675 3.960 -0.000 0.000 0.323 116 G HA3 0.715 4.675 3.960 -0.000 0.000 0.323 116 G C -1.078 174.023 174.900 0.336 0.000 1.229 116 G CA -0.268 44.985 45.100 0.254 0.000 0.941 116 G HN 0.814 nan 8.290 nan 0.000 0.477 117 H N -1.465 117.757 119.070 0.253 0.000 3.037 117 H HA 0.624 5.180 4.556 -0.000 0.000 0.355 117 H C 0.617 175.970 175.328 0.041 0.000 1.263 117 H CA -0.486 55.665 56.048 0.172 0.000 1.129 117 H CB 1.499 31.315 29.762 0.089 0.000 1.861 117 H HN 1.498 nan 8.280 nan 0.000 0.546 118 G N -0.185 108.705 108.800 0.150 0.000 2.159 118 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 118 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 118 G C -0.392 174.473 174.900 -0.058 0.000 0.977 118 G CA 0.083 45.193 45.100 0.016 0.000 0.652 118 G HN 0.508 nan 8.290 nan 0.000 0.531 119 F N 3.149 123.148 119.950 0.082 0.000 2.472 119 F HA 0.387 4.914 4.527 -0.000 0.000 0.364 119 F C -0.670 175.260 175.800 0.217 0.000 1.090 119 F CA -1.638 56.424 58.000 0.103 0.000 1.188 119 F CB 0.825 39.830 39.000 0.008 0.000 1.105 119 F HN -0.043 nan 8.300 nan 0.000 0.536 120 P HA 0.079 nan 4.420 nan 0.000 0.274 120 P C 0.200 177.693 177.300 0.321 0.000 1.237 120 P CA -0.197 63.045 63.100 0.238 0.000 0.793 120 P CB 1.172 32.961 31.700 0.148 0.000 0.977 121 S N 0.695 116.493 115.700 0.163 0.000 2.400 121 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 121 S C 1.636 176.335 174.600 0.166 0.000 1.025 121 S CA 1.193 59.437 58.200 0.073 0.000 0.993 121 S CB -0.427 62.751 63.200 -0.037 0.000 0.808 121 S HN 0.547 nan 8.310 nan 0.000 0.478 122 Q N 1.111 120.990 119.800 0.132 0.000 2.451 122 Q HA 0.209 4.549 4.340 -0.000 0.000 0.206 122 Q C 0.858 176.900 176.000 0.070 0.000 0.947 122 Q CA -0.011 55.844 55.803 0.087 0.000 0.937 122 Q CB -0.306 28.463 28.738 0.051 0.000 1.025 122 Q HN 0.439 nan 8.270 nan 0.000 0.511 123 S N 1.851 117.630 115.700 0.131 0.000 2.558 123 S HA 0.003 4.473 4.470 -0.000 0.000 0.291 123 S C -1.576 172.901 174.600 -0.204 0.000 1.306 123 S CA -1.081 57.095 58.200 -0.041 0.000 1.056 123 S CB 0.785 64.019 63.200 0.057 0.000 0.836 123 S HN -0.045 nan 8.310 nan 0.000 0.504 124 P HA -0.128 nan 4.420 nan 0.000 0.218 124 P C 1.260 178.336 177.300 -0.372 0.000 1.146 124 P CA 1.190 64.033 63.100 -0.429 0.000 0.813 124 P CB -0.229 31.083 31.700 -0.646 0.000 0.778 125 I N -6.268 114.005 120.570 -0.494 0.000 2.756 125 I HA -0.120 4.050 4.170 -0.000 0.000 0.262 125 I C 1.503 177.325 176.117 -0.491 0.000 1.225 125 I CA 1.585 62.556 61.300 -0.550 0.000 1.472 125 I CB -0.762 36.716 38.000 -0.871 0.000 1.094 125 I HN -0.146 nan 8.210 nan 0.000 0.454 126 F N 1.085 120.969 119.950 -0.111 0.000 2.622 126 F HA 0.256 4.783 4.527 -0.000 0.000 0.288 126 F C 2.245 178.008 175.800 -0.061 0.000 1.120 126 F CA -0.036 57.930 58.000 -0.058 0.000 1.423 126 F CB 0.100 39.078 39.000 -0.038 0.000 1.127 126 F HN -0.203 nan 8.300 nan 0.000 0.588 127 K N -0.058 120.379 120.400 0.061 0.000 2.432 127 K HA -0.111 4.209 4.320 -0.000 0.000 0.196 127 K C -0.026 176.563 176.600 -0.018 0.000 1.038 127 K CA 0.719 57.014 56.287 0.014 0.000 0.986 127 K CB -0.041 32.441 32.500 -0.029 0.000 0.782 127 K HN -0.046 nan 8.250 nan 0.000 0.485 128 D N 0.954 121.328 120.400 -0.044 0.000 2.699 128 D HA -0.122 4.518 4.640 -0.000 0.000 0.239 128 D C 0.276 176.535 176.300 -0.069 0.000 1.136 128 D CA 1.269 55.240 54.000 -0.047 0.000 0.668 128 D CB -1.096 39.700 40.800 -0.006 0.000 1.060 128 D HN 0.435 nan 8.370 nan 0.000 0.429 129 T N -2.669 111.815 114.554 -0.116 0.000 3.069 129 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 129 T C 1.369 175.964 174.700 -0.175 0.000 1.053 129 T CA -0.364 61.662 62.100 -0.123 0.000 0.964 129 T CB 0.186 68.987 68.868 -0.113 0.000 1.005 129 T HN 0.312 nan 8.240 nan 0.000 0.532 130 I N 3.017 123.439 120.570 -0.245 0.000 2.556 130 I HA 0.115 4.285 4.170 -0.000 0.000 0.284 130 I C 1.452 177.199 176.117 -0.616 0.000 1.114 130 I CA -0.352 60.724 61.300 -0.373 0.000 1.418 130 I CB 1.534 39.227 38.000 -0.510 0.000 1.394 130 I HN 0.082 nan 8.210 nan 0.000 0.552 131 V N 2.670 122.259 119.914 -0.541 0.000 3.635 131 V HA 0.322 4.442 4.120 -0.000 0.000 0.266 131 V C 0.200 175.921 176.094 -0.622 0.000 1.316 131 V CA 0.362 62.335 62.300 -0.545 0.000 1.060 131 V CB -0.599 31.102 31.823 -0.203 0.000 0.820 131 V HN 0.900 nan 8.190 nan 0.000 0.447 132 K N -0.780 119.350 120.400 -0.451 0.000 2.660 132 K HA 0.500 4.820 4.320 -0.000 0.000 0.285 132 K C -1.372 175.405 176.600 0.295 0.000 0.997 132 K CA -0.334 55.950 56.287 -0.004 0.000 0.861 132 K CB 1.187 33.756 32.500 0.115 0.000 1.469 132 K HN -0.046 nan 8.250 nan 0.000 0.395 133 S N 1.019 116.982 115.700 0.438 0.000 2.480 133 S HA 0.420 4.890 4.470 -0.000 0.000 0.286 133 S C -0.219 174.491 174.600 0.183 0.000 1.180 133 S CA -0.762 57.650 58.200 0.353 0.000 1.075 133 S CB 0.646 64.053 63.200 0.345 0.000 0.996 133 S HN 0.557 nan 8.310 nan 0.000 0.487 134 C N 3.817 123.173 119.300 0.093 0.000 2.422 134 C HA 0.506 4.966 4.460 -0.000 0.000 0.364 134 C C -1.870 173.110 174.990 -0.015 0.000 1.251 134 C CA -1.352 57.699 59.018 0.055 0.000 2.441 134 C CB -0.170 27.583 27.740 0.022 0.000 2.393 134 C HN 0.611 nan 8.230 nan 0.000 0.606 135 P HA 0.287 nan 4.420 nan 0.000 0.270 135 P C -0.367 176.825 177.300 -0.180 0.000 1.223 135 P CA 0.282 63.306 63.100 -0.128 0.000 0.785 135 P CB 0.413 32.057 31.700 -0.094 0.000 0.923 136 T N -2.361 112.015 114.554 -0.295 0.000 2.901 136 T HA 0.662 5.012 4.350 -0.000 0.000 0.293 136 T C -1.005 173.513 174.700 -0.303 0.000 1.084 136 T CA -0.770 61.166 62.100 -0.274 0.000 1.008 136 T CB 1.062 69.694 68.868 -0.393 0.000 1.170 136 T HN 0.043 nan 8.240 nan 0.000 0.509 137 V N 2.033 121.847 119.914 -0.167 0.000 2.462 137 V HA 0.441 4.561 4.120 -0.000 0.000 0.288 137 V C -0.866 175.217 176.094 -0.018 0.000 1.020 137 V CA -0.755 61.527 62.300 -0.030 0.000 0.857 137 V CB 1.186 33.081 31.823 0.120 0.000 1.013 137 V HN 1.128 nan 8.190 nan 0.000 0.431 138 D N 4.069 124.404 120.400 -0.107 0.000 2.210 138 D HA 0.454 5.094 4.640 -0.000 0.000 0.249 138 D C -0.598 175.772 176.300 0.117 0.000 1.062 138 D CA -0.352 53.653 54.000 0.008 0.000 0.891 138 D CB 1.805 42.479 40.800 -0.210 0.000 1.186 138 D HN 0.375 nan 8.370 nan 0.000 0.432 139 L N 3.840 125.153 121.223 0.149 0.000 2.282 139 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 139 L C -1.099 175.727 176.870 -0.074 0.000 1.033 139 L CA -0.189 54.631 54.840 -0.033 0.000 0.807 139 L CB 0.880 42.975 42.059 0.061 0.000 1.209 139 L HN 0.531 nan 8.230 nan 0.000 0.423 140 M N 6.719 126.204 119.600 -0.192 0.000 2.243 140 M HA 0.455 4.935 4.480 -0.000 0.000 0.324 140 M C -1.204 175.062 176.300 -0.057 0.000 1.031 140 M CA -0.359 54.913 55.300 -0.047 0.000 0.949 140 M CB 1.787 34.417 32.600 0.050 0.000 1.615 140 M HN 0.455 nan 8.290 nan 0.000 0.430 141 L N 5.780 127.008 121.223 0.009 0.000 2.349 141 L HA 0.548 4.888 4.340 -0.000 0.000 0.278 141 L C -2.192 174.715 176.870 0.063 0.000 0.996 141 L CA -1.851 52.993 54.840 0.007 0.000 0.825 141 L CB 2.224 44.275 42.059 -0.012 0.000 1.243 141 L HN 0.351 nan 8.230 nan 0.000 0.412 142 P HA 0.231 nan 4.420 nan 0.000 0.276 142 P C -1.021 176.301 177.300 0.037 0.000 1.235 142 P CA -0.182 62.965 63.100 0.078 0.000 0.772 142 P CB 1.229 33.001 31.700 0.119 0.000 0.871 143 M N 1.232 120.855 119.600 0.037 0.000 2.761 143 M HA 0.319 4.799 4.480 -0.000 0.000 0.305 143 M C 0.802 177.116 176.300 0.024 0.000 1.235 143 M CA -0.917 54.400 55.300 0.028 0.000 0.850 143 M CB 2.050 34.672 32.600 0.036 0.000 1.744 143 M HN 0.279 nan 8.290 nan 0.000 0.480 144 S N -0.164 115.548 115.700 0.019 0.000 2.566 144 S HA 0.412 4.882 4.470 -0.000 0.000 0.280 144 S C 0.966 175.584 174.600 0.029 0.000 1.343 144 S CA 0.318 58.528 58.200 0.017 0.000 1.036 144 S CB 0.505 63.713 63.200 0.013 0.000 0.866 144 S HN 1.217 nan 8.310 nan 0.000 0.526 145 G N 1.671 110.489 108.800 0.029 0.000 2.132 145 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.228 145 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.228 145 G C 0.113 175.052 174.900 0.066 0.000 1.000 145 G CA -0.128 44.998 45.100 0.043 0.000 0.693 145 G HN 1.440 nan 8.290 nan 0.000 0.515 146 N N -1.084 117.648 118.700 0.052 0.000 2.746 146 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 146 N C -0.167 175.452 175.510 0.181 0.000 1.055 146 N CA 0.948 54.043 53.050 0.075 0.000 0.699 146 N CB -0.494 38.062 38.487 0.115 0.000 0.919 146 N HN 0.495 nan 8.380 nan 0.000 0.548 147 I N 0.828 121.482 120.570 0.138 0.000 2.730 147 I HA 0.516 4.686 4.170 -0.000 0.000 0.298 147 I C 0.188 176.401 176.117 0.159 0.000 1.089 147 I CA -0.623 60.795 61.300 0.196 0.000 1.041 147 I CB 2.017 40.094 38.000 0.129 0.000 1.235 147 I HN 0.042 nan 8.210 nan 0.000 0.423 148 I N 3.427 124.128 120.570 0.219 0.000 2.447 148 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 148 I C -0.081 176.127 176.117 0.152 0.000 1.023 148 I CA -0.639 60.761 61.300 0.167 0.000 1.083 148 I CB 2.108 40.224 38.000 0.193 0.000 1.245 148 I HN 0.642 nan 8.210 nan 0.000 0.434 149 A N 4.976 127.859 122.820 0.105 0.000 2.276 149 A HA 0.759 5.079 4.320 -0.000 0.000 0.316 149 A C -0.139 177.493 177.584 0.081 0.000 1.229 149 A CA -0.369 51.719 52.037 0.086 0.000 0.851 149 A CB 1.023 20.057 19.000 0.056 0.000 1.165 149 A HN 0.704 nan 8.150 nan 0.000 0.513 150 S N 1.455 117.213 115.700 0.095 0.000 2.599 150 S HA 0.874 5.344 4.470 -0.000 0.000 0.294 150 S C -0.475 174.172 174.600 0.077 0.000 1.094 150 S CA -0.148 58.116 58.200 0.107 0.000 0.931 150 S CB 1.838 65.139 63.200 0.169 0.000 1.093 150 S HN 1.701 nan 8.310 nan 0.000 0.488 151 S N 1.000 116.762 115.700 0.103 0.000 2.537 151 S HA 0.795 5.265 4.470 -0.000 0.000 0.271 151 S C -1.961 172.712 174.600 0.122 0.000 1.148 151 S CA -0.675 57.522 58.200 -0.005 0.000 0.868 151 S CB 0.960 64.150 63.200 -0.017 0.000 1.115 151 S HN 1.709 nan 8.310 nan 0.000 0.461 152 Y N -0.048 120.240 120.300 -0.019 0.000 2.687 152 Y HA 0.749 5.299 4.550 -0.000 0.000 0.338 152 Y C -0.835 175.025 175.900 -0.068 0.000 1.189 152 Y CA -0.959 57.123 58.100 -0.030 0.000 1.097 152 Y CB 0.348 38.793 38.460 -0.025 0.000 1.342 152 Y HN 0.816 nan 8.280 nan 0.000 0.461 153 A N 2.402 125.278 122.820 0.095 0.000 2.295 153 A HA 0.915 5.235 4.320 -0.000 0.000 0.318 153 A C -0.597 177.019 177.584 0.053 0.000 1.134 153 A CA -0.817 51.206 52.037 -0.023 0.000 0.827 153 A CB 1.326 20.299 19.000 -0.045 0.000 1.136 153 A HN 0.868 nan 8.150 nan 0.000 0.493 154 R N -0.122 120.334 120.500 -0.074 0.000 2.725 154 R HA 0.681 5.021 4.340 -0.000 0.000 0.277 154 R C -1.231 174.953 176.300 -0.193 0.000 0.987 154 R CA -0.208 55.833 56.100 -0.099 0.000 0.901 154 R CB 2.090 32.338 30.300 -0.085 0.000 1.207 154 R HN 1.111 nan 8.270 nan 0.000 0.463 155 A N 3.308 126.012 122.820 -0.194 0.000 2.449 155 A HA 0.679 4.999 4.320 -0.000 0.000 0.302 155 A C -1.605 175.951 177.584 -0.045 0.000 1.048 155 A CA -0.562 51.417 52.037 -0.097 0.000 0.708 155 A CB 0.935 19.860 19.000 -0.125 0.000 1.274 155 A HN 0.564 nan 8.150 nan 0.000 0.410 156 F N 0.698 120.819 119.950 0.285 0.000 2.450 156 F HA 0.513 5.040 4.527 -0.000 0.000 0.332 156 F C 0.707 176.711 175.800 0.340 0.000 1.093 156 F CA -0.266 57.901 58.000 0.280 0.000 1.003 156 F CB 1.974 41.155 39.000 0.301 0.000 1.151 156 F HN 0.676 nan 8.300 nan 0.000 0.474 157 Q N 3.694 123.748 119.800 0.423 0.000 2.241 157 Q HA 0.543 4.883 4.340 -0.000 0.000 0.254 157 Q C -1.269 174.747 176.000 0.025 0.000 0.917 157 Q CA -0.578 55.350 55.803 0.208 0.000 0.919 157 Q CB 1.251 30.083 28.738 0.157 0.000 1.237 157 Q HN 0.668 nan 8.270 nan 0.000 0.434 158 L N 2.903 124.076 121.223 -0.083 0.000 2.400 158 L HA 0.330 4.670 4.340 -0.000 0.000 0.264 158 L C 1.318 178.111 176.870 -0.129 0.000 1.061 158 L CA -0.732 54.047 54.840 -0.102 0.000 0.799 158 L CB 0.623 42.633 42.059 -0.083 0.000 1.240 158 L HN 0.734 nan 8.230 nan 0.000 0.461 159 K N 0.614 120.947 120.400 -0.112 0.000 2.113 159 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 159 K C 1.065 177.614 176.600 -0.086 0.000 1.047 159 K CA 1.883 58.115 56.287 -0.091 0.000 0.928 159 K CB -0.135 32.321 32.500 -0.073 0.000 0.716 159 K HN 0.711 nan 8.250 nan 0.000 0.446 160 D N -1.271 119.073 120.400 -0.093 0.000 2.328 160 D HA 0.015 4.655 4.640 -0.000 0.000 0.226 160 D C 1.099 177.325 176.300 -0.122 0.000 1.066 160 D CA 0.845 54.792 54.000 -0.087 0.000 0.861 160 D CB 0.382 41.139 40.800 -0.070 0.000 0.912 160 D HN 0.312 nan 8.370 nan 0.000 0.521 161 G N 0.297 108.990 108.800 -0.177 0.000 2.241 161 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 161 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 161 G C 0.543 175.139 174.900 -0.507 0.000 0.998 161 G CA 0.474 45.412 45.100 -0.270 0.000 0.621 161 G HN 0.814 nan 8.290 nan 0.000 0.519 162 S N -0.125 115.350 115.700 -0.376 0.000 2.634 162 S HA 0.759 5.229 4.470 -0.000 0.000 0.261 162 S C -0.008 174.252 174.600 -0.568 0.000 1.271 162 S CA -0.266 57.695 58.200 -0.398 0.000 0.985 162 S CB 1.024 64.152 63.200 -0.120 0.000 0.968 162 S HN 0.543 nan 8.310 nan 0.000 0.568 163 F N -0.392 119.625 119.950 0.112 0.000 2.538 163 F HA 0.518 5.045 4.527 -0.000 0.000 0.325 163 F C -0.547 175.412 175.800 0.265 0.000 1.066 163 F CA -1.022 57.078 58.000 0.167 0.000 0.946 163 F CB 1.370 40.444 39.000 0.124 0.000 1.199 163 F HN 0.651 nan 8.300 nan 0.000 0.473 164 Y N 2.234 122.765 120.300 0.384 0.000 2.376 164 Y HA 0.468 5.018 4.550 -0.000 0.000 0.326 164 Y C -0.223 175.921 175.900 0.406 0.000 0.970 164 Y CA -1.343 56.972 58.100 0.358 0.000 1.248 164 Y CB 0.732 39.406 38.460 0.356 0.000 1.117 164 Y HN 0.678 nan 8.280 nan 0.000 0.476 165 T N 2.317 116.938 114.554 0.111 0.000 2.952 165 T HA 0.982 5.332 4.350 -0.000 0.000 0.286 165 T C -0.549 173.974 174.700 -0.295 0.000 1.024 165 T CA -0.444 61.612 62.100 -0.073 0.000 1.029 165 T CB 1.862 70.716 68.868 -0.023 0.000 1.094 165 T HN 0.940 nan 8.240 nan 0.000 0.515 166 A N 1.019 123.594 122.820 -0.407 0.000 2.587 166 A HA 0.740 5.060 4.320 -0.000 0.000 0.293 166 A C -1.092 176.256 177.584 -0.394 0.000 1.087 166 A CA -0.898 50.767 52.037 -0.620 0.000 0.692 166 A CB 1.587 19.805 19.000 -1.304 0.000 1.291 166 A HN 0.747 nan 8.150 nan 0.000 0.407 167 E N 0.570 120.554 120.200 -0.360 0.000 2.171 167 E HA 0.563 4.913 4.350 -0.000 0.000 0.271 167 E C -1.159 175.239 176.600 -0.337 0.000 0.916 167 E CA -0.385 55.848 56.400 -0.279 0.000 0.774 167 E CB 1.971 31.556 29.700 -0.192 0.000 1.128 167 E HN 0.400 nan 8.360 nan 0.000 0.403 168 V N 3.053 122.707 119.914 -0.434 0.000 2.680 168 V HA 0.510 4.630 4.120 -0.000 0.000 0.309 168 V C -0.175 175.641 176.094 -0.464 0.000 1.052 168 V CA -0.917 61.081 62.300 -0.504 0.000 0.908 168 V CB 2.098 33.442 31.823 -0.798 0.000 1.001 168 V HN 0.592 nan 8.190 nan 0.000 0.431 169 K N 2.145 122.387 120.400 -0.263 0.000 2.469 169 K HA 0.650 4.970 4.320 -0.000 0.000 0.254 169 K C -1.502 175.072 176.600 -0.044 0.000 0.939 169 K CA -0.905 55.296 56.287 -0.143 0.000 0.812 169 K CB 2.607 35.059 32.500 -0.081 0.000 1.301 169 K HN 0.551 nan 8.250 nan 0.000 0.433 170 N N 1.823 120.542 118.700 0.031 0.000 2.225 170 N HA 0.295 5.035 4.740 -0.000 0.000 0.298 170 N C -1.489 174.086 175.510 0.109 0.000 1.076 170 N CA -0.833 52.282 53.050 0.108 0.000 0.792 170 N CB 1.954 40.565 38.487 0.207 0.000 1.498 170 N HN 0.557 nan 8.380 nan 0.000 0.474 171 N N 1.999 120.765 118.700 0.109 0.000 2.573 171 N HA 0.379 5.119 4.740 -0.000 0.000 0.262 171 N C -0.736 174.845 175.510 0.120 0.000 1.029 171 N CA -0.249 52.865 53.050 0.107 0.000 0.882 171 N CB 1.709 40.244 38.487 0.079 0.000 1.204 171 N HN 0.449 nan 8.380 nan 0.000 0.519 172 I N 1.038 121.699 120.570 0.152 0.000 2.322 172 I HA 0.105 4.275 4.170 -0.000 0.000 0.292 172 I C 0.342 176.523 176.117 0.107 0.000 1.060 172 I CA -0.343 61.028 61.300 0.118 0.000 1.309 172 I CB 0.608 38.713 38.000 0.175 0.000 1.415 172 I HN 0.175 nan 8.210 nan 0.000 0.492 173 D N 7.717 128.141 120.400 0.041 0.000 2.412 173 D HA 0.280 4.920 4.640 -0.000 0.000 0.224 173 D C -0.825 175.493 176.300 0.029 0.000 1.093 173 D CA -0.332 53.721 54.000 0.089 0.000 0.850 173 D CB 0.600 41.446 40.800 0.077 0.000 1.046 173 D HN 0.090 nan 8.370 nan 0.000 0.507 174 F N 2.693 122.719 119.950 0.127 0.000 2.385 174 F HA 0.221 4.748 4.527 -0.000 0.000 0.336 174 F C 1.726 177.584 175.800 0.096 0.000 1.100 174 F CA -0.800 57.279 58.000 0.132 0.000 1.116 174 F CB 1.454 40.487 39.000 0.054 0.000 1.166 174 F HN 0.229 nan 8.300 nan 0.000 0.511 175 K N 1.348 121.901 120.400 0.256 0.000 2.097 175 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 175 K C -0.053 176.634 176.600 0.144 0.000 1.050 175 K CA 1.412 57.796 56.287 0.161 0.000 0.938 175 K CB 0.046 32.622 32.500 0.127 0.000 0.718 175 K HN 0.543 nan 8.250 nan 0.000 0.442 176 N N -0.392 118.410 118.700 0.170 0.000 2.405 176 N HA 0.339 5.079 4.740 -0.000 0.000 0.285 176 N C -2.866 172.692 175.510 0.080 0.000 1.262 176 N CA -2.018 51.094 53.050 0.103 0.000 0.773 176 N CB 1.272 39.800 38.487 0.069 0.000 1.490 176 N HN -0.243 nan 8.380 nan 0.000 0.486 177 P HA 0.016 nan 4.420 nan 0.000 0.263 177 P C -0.078 177.153 177.300 -0.114 0.000 1.168 177 P CA 0.484 63.558 63.100 -0.044 0.000 0.759 177 P CB 0.408 32.084 31.700 -0.039 0.000 0.782 178 I N 2.871 123.272 120.570 -0.282 0.000 2.692 178 I HA -0.019 4.151 4.170 -0.000 0.000 0.284 178 I C 1.577 177.546 176.117 -0.246 0.000 1.159 178 I CA -0.169 60.840 61.300 -0.484 0.000 1.423 178 I CB 0.055 37.622 38.000 -0.722 0.000 1.380 178 I HN 0.473 nan 8.210 nan 0.000 0.580 179 H N 6.158 125.048 119.070 -0.300 0.000 3.140 179 H HA -0.105 4.451 4.556 -0.000 0.000 0.316 179 H C 0.901 176.109 175.328 -0.200 0.000 0.986 179 H CA 0.485 56.331 56.048 -0.338 0.000 1.397 179 H CB 0.829 30.256 29.762 -0.558 0.000 1.377 179 H HN 0.703 nan 8.280 nan 0.000 0.585 180 E N 1.960 121.825 120.200 -0.559 0.000 2.209 180 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 180 E C 1.860 178.419 176.600 -0.068 0.000 0.993 180 E CA 1.495 57.731 56.400 -0.274 0.000 0.819 180 E CB -0.137 29.375 29.700 -0.314 0.000 0.745 180 E HN 0.573 nan 8.360 nan 0.000 0.477 181 S N 0.028 115.808 115.700 0.134 0.000 2.474 181 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 181 S C 0.537 175.214 174.600 0.129 0.000 0.997 181 S CA 0.022 58.322 58.200 0.167 0.000 0.949 181 S CB -0.525 62.805 63.200 0.216 0.000 0.766 181 S HN 0.318 nan 8.310 nan 0.000 0.517 182 F N 4.744 124.683 119.950 -0.018 0.000 2.464 182 F HA 0.400 4.927 4.527 -0.000 0.000 0.353 182 F C 0.810 176.563 175.800 -0.079 0.000 1.191 182 F CA -0.957 57.007 58.000 -0.061 0.000 1.147 182 F CB 0.005 38.932 39.000 -0.121 0.000 1.294 182 F HN 0.250 nan 8.300 nan 0.000 0.583 183 S N 4.892 120.449 115.700 -0.238 0.000 2.561 183 S HA -0.024 4.446 4.470 -0.000 0.000 0.294 183 S C 0.767 175.262 174.600 -0.175 0.000 1.294 183 S CA -0.341 57.746 58.200 -0.188 0.000 1.055 183 S CB 0.716 63.793 63.200 -0.205 0.000 0.819 183 S HN 0.648 nan 8.310 nan 0.000 0.503 184 K N 1.965 122.310 120.400 -0.091 0.000 2.373 184 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 184 K C 1.600 178.159 176.600 -0.069 0.000 1.025 184 K CA 0.643 56.895 56.287 -0.058 0.000 1.115 184 K CB 0.127 32.610 32.500 -0.029 0.000 0.858 184 K HN 0.807 nan 8.250 nan 0.000 0.525 185 S N -0.594 115.053 115.700 -0.087 0.000 2.558 185 S HA 0.216 4.686 4.470 -0.000 0.000 0.217 185 S C 0.896 175.447 174.600 -0.083 0.000 0.975 185 S CA 0.146 58.303 58.200 -0.072 0.000 0.912 185 S CB 0.355 63.516 63.200 -0.064 0.000 0.776 185 S HN 0.213 nan 8.310 nan 0.000 0.526 186 G N 1.167 109.894 108.800 -0.122 0.000 2.559 186 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 186 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 186 G C -3.499 171.272 174.900 -0.215 0.000 1.424 186 G CA -1.074 43.944 45.100 -0.138 0.000 0.786 186 G HN 0.113 nan 8.290 nan 0.000 0.485 187 P HA 0.547 nan 4.420 nan 0.000 0.281 187 P C -0.644 176.292 177.300 -0.608 0.000 1.264 187 P CA -0.402 62.456 63.100 -0.403 0.000 0.824 187 P CB 1.693 33.127 31.700 -0.443 0.000 1.092 188 M N 0.107 119.302 119.600 -0.674 0.000 2.761 188 M HA 0.498 4.978 4.480 -0.000 0.000 0.305 188 M C -0.793 174.948 176.300 -0.931 0.000 1.235 188 M CA -0.671 54.215 55.300 -0.689 0.000 0.850 188 M CB 1.848 34.176 32.600 -0.454 0.000 1.744 188 M HN 0.211 nan 8.290 nan 0.000 0.480 189 F N -0.704 118.930 119.950 -0.526 0.000 2.546 189 F HA 0.559 5.086 4.527 -0.000 0.000 0.320 189 F C -0.143 175.308 175.800 -0.582 0.000 1.076 189 F CA -0.675 56.946 58.000 -0.631 0.000 0.928 189 F CB 2.265 40.636 39.000 -1.047 0.000 1.189 189 F HN 0.301 nan 8.300 nan 0.000 0.465 190 T N 1.017 115.496 114.554 -0.125 0.000 2.840 190 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 190 T C -1.172 173.576 174.700 0.080 0.000 0.991 190 T CA -0.534 61.539 62.100 -0.045 0.000 0.964 190 T CB 0.630 69.394 68.868 -0.174 0.000 0.954 190 T HN 0.534 nan 8.240 nan 0.000 0.438 191 H N 4.110 123.296 119.070 0.194 0.000 2.527 191 H HA 0.477 5.033 4.556 -0.000 0.000 0.321 191 H C -0.470 174.881 175.328 0.038 0.000 1.087 191 H CA -0.361 55.771 56.048 0.141 0.000 1.337 191 H CB 0.682 30.549 29.762 0.174 0.000 1.440 191 H HN 0.528 nan 8.280 nan 0.000 0.490 192 R N 4.120 124.340 120.500 -0.466 0.000 2.686 192 R HA 0.420 4.760 4.340 -0.000 0.000 0.283 192 R C -0.638 175.499 176.300 -0.273 0.000 0.978 192 R CA -0.983 54.975 56.100 -0.236 0.000 0.897 192 R CB 2.687 32.877 30.300 -0.184 0.000 1.192 192 R HN 0.758 nan 8.270 nan 0.000 0.457 193 R N -0.018 120.481 120.500 -0.001 0.000 2.626 193 R HA 0.605 4.945 4.340 -0.000 0.000 0.274 193 R C -1.176 175.246 176.300 0.204 0.000 1.031 193 R CA -0.860 55.288 56.100 0.080 0.000 0.898 193 R CB 1.707 32.093 30.300 0.142 0.000 1.222 193 R HN 0.404 nan 8.270 nan 0.000 0.455 194 V N -1.528 118.494 119.914 0.181 0.000 3.074 194 V HA 0.671 4.791 4.120 -0.000 0.000 0.314 194 V C -0.791 175.418 176.094 0.193 0.000 1.117 194 V CA -0.915 61.499 62.300 0.191 0.000 1.014 194 V CB 2.138 34.065 31.823 0.174 0.000 1.057 194 V HN 0.949 nan 8.190 nan 0.000 0.438 195 E N 1.236 121.532 120.200 0.160 0.000 2.220 195 E HA 0.500 4.850 4.350 -0.000 0.000 0.256 195 E C -1.290 175.336 176.600 0.042 0.000 0.881 195 E CA -0.382 56.096 56.400 0.129 0.000 0.766 195 E CB 2.023 31.817 29.700 0.157 0.000 1.187 195 E HN 0.854 nan 8.360 nan 0.000 0.419 196 E N 1.270 121.470 120.200 -0.001 0.000 2.202 196 E HA 0.489 4.839 4.350 -0.000 0.000 0.272 196 E C -0.782 175.643 176.600 -0.293 0.000 0.951 196 E CA -0.738 55.496 56.400 -0.277 0.000 0.813 196 E CB 2.020 31.462 29.700 -0.431 0.000 1.151 196 E HN 0.101 nan 8.360 nan 0.000 0.398 197 T N 2.409 116.687 114.554 -0.461 0.000 3.103 197 T HA 0.260 4.610 4.350 -0.000 0.000 0.352 197 T C -1.221 173.350 174.700 -0.214 0.000 1.048 197 T CA -0.797 61.171 62.100 -0.220 0.000 1.175 197 T CB -0.023 68.799 68.868 -0.076 0.000 1.029 197 T HN 0.339 nan 8.240 nan 0.000 0.498 198 H N 1.340 120.315 119.070 -0.159 0.000 2.731 198 H HA 0.846 5.402 4.556 -0.000 0.000 0.368 198 H C 0.413 175.662 175.328 -0.131 0.000 1.168 198 H CA -0.688 55.225 56.048 -0.224 0.000 1.181 198 H CB 2.047 31.509 29.762 -0.500 0.000 1.743 198 H HN 0.634 nan 8.280 nan 0.000 0.547 199 T N -2.707 111.855 114.554 0.012 0.000 2.812 199 T HA 0.346 4.696 4.350 -0.000 0.000 0.294 199 T C 0.562 175.205 174.700 -0.095 0.000 1.159 199 T CA -1.071 61.016 62.100 -0.022 0.000 1.008 199 T CB 1.909 70.766 68.868 -0.017 0.000 1.289 199 T HN 0.419 nan 8.240 nan 0.000 0.514 200 K N 0.005 120.343 120.400 -0.104 0.000 2.525 200 K HA 0.104 4.424 4.320 -0.000 0.000 0.192 200 K C 1.191 177.693 176.600 -0.163 0.000 1.029 200 K CA 0.743 56.927 56.287 -0.172 0.000 1.029 200 K CB 0.129 32.536 32.500 -0.155 0.000 0.814 200 K HN 0.617 nan 8.250 nan 0.000 0.503 201 E N -0.385 119.749 120.200 -0.111 0.000 2.441 201 E HA 0.099 4.449 4.350 -0.000 0.000 0.212 201 E C -0.164 176.394 176.600 -0.071 0.000 0.840 201 E CA 0.043 56.392 56.400 -0.085 0.000 1.143 201 E CB 0.693 30.361 29.700 -0.054 0.000 1.153 201 E HN 0.129 nan 8.360 nan 0.000 0.539 202 N N 1.336 119.998 118.700 -0.064 0.000 2.461 202 N HA 0.298 5.038 4.740 -0.000 0.000 0.284 202 N C -1.402 174.092 175.510 -0.027 0.000 1.049 202 N CA -0.307 52.720 53.050 -0.038 0.000 0.889 202 N CB 2.245 40.724 38.487 -0.014 0.000 1.365 202 N HN -0.098 nan 8.380 nan 0.000 0.499 203 L N 1.715 122.914 121.223 -0.040 0.000 2.317 203 L HA 0.774 5.114 4.340 -0.000 0.000 0.281 203 L C 0.167 177.116 176.870 0.132 0.000 1.024 203 L CA -0.537 54.307 54.840 0.007 0.000 0.810 203 L CB 1.593 43.472 42.059 -0.300 0.000 1.240 203 L HN 0.572 nan 8.230 nan 0.000 0.427 204 A N 4.754 127.735 122.820 0.269 0.000 2.422 204 A HA 0.930 5.250 4.320 -0.000 0.000 0.302 204 A C -0.982 176.649 177.584 0.079 0.000 1.041 204 A CA -0.470 51.636 52.037 0.114 0.000 0.708 204 A CB 1.793 20.818 19.000 0.042 0.000 1.257 204 A HN 0.720 nan 8.150 nan 0.000 0.414 205 M N 2.451 122.091 119.600 0.068 0.000 2.465 205 M HA 0.608 5.088 4.480 -0.000 0.000 0.284 205 M C -2.213 174.092 176.300 0.009 0.000 1.212 205 M CA -0.504 54.823 55.300 0.045 0.000 0.910 205 M CB 2.134 34.816 32.600 0.137 0.000 1.725 205 M HN 0.468 nan 8.290 nan 0.000 0.477 206 V N 2.551 122.458 119.914 -0.012 0.000 2.540 206 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 206 V C -0.938 175.080 176.094 -0.126 0.000 1.035 206 V CA -0.491 61.744 62.300 -0.108 0.000 0.873 206 V CB 1.874 33.634 31.823 -0.105 0.000 0.992 206 V HN 0.859 nan 8.190 nan 0.000 0.428 207 E N 3.433 123.496 120.200 -0.229 0.000 2.248 207 E HA 0.579 4.929 4.350 -0.000 0.000 0.267 207 E C -2.069 174.371 176.600 -0.267 0.000 0.877 207 E CA -0.620 55.710 56.400 -0.117 0.000 0.759 207 E CB 1.964 31.696 29.700 0.053 0.000 1.182 207 E HN 0.616 nan 8.360 nan 0.000 0.418 208 Y N 2.000 122.364 120.300 0.106 0.000 2.328 208 Y HA 0.330 4.880 4.550 -0.000 0.000 0.336 208 Y C -0.233 175.741 175.900 0.123 0.000 0.960 208 Y CA -0.733 57.437 58.100 0.117 0.000 1.134 208 Y CB 1.953 40.480 38.460 0.111 0.000 1.166 208 Y HN 0.356 nan 8.280 nan 0.000 0.464 209 Q N 3.324 123.279 119.800 0.257 0.000 2.337 209 Q HA 0.558 4.898 4.340 -0.000 0.000 0.270 209 Q C -1.334 174.770 176.000 0.173 0.000 1.043 209 Q CA -1.045 54.865 55.803 0.178 0.000 0.794 209 Q CB 2.937 31.745 28.738 0.118 0.000 1.281 209 Q HN 0.623 nan 8.270 nan 0.000 0.446 210 Q N 1.467 121.366 119.800 0.165 0.000 2.275 210 Q HA 0.414 4.754 4.340 -0.000 0.000 0.266 210 Q C -1.212 174.881 176.000 0.155 0.000 1.002 210 Q CA -0.539 55.350 55.803 0.143 0.000 0.761 210 Q CB 2.760 31.585 28.738 0.146 0.000 1.255 210 Q HN 0.371 nan 8.270 nan 0.000 0.446 211 V N 4.474 124.351 119.914 -0.061 0.000 2.465 211 V HA 0.573 4.693 4.120 -0.000 0.000 0.279 211 V C -0.405 175.731 176.094 0.070 0.000 1.045 211 V CA -0.211 61.982 62.300 -0.178 0.000 0.938 211 V CB -0.007 31.348 31.823 -0.781 0.000 0.986 211 V HN 0.644 nan 8.190 nan 0.000 0.467 212 F N 2.596 122.520 119.950 -0.045 0.000 2.662 212 F HA 0.692 5.219 4.527 -0.000 0.000 0.312 212 F C 0.001 175.846 175.800 0.075 0.000 1.113 212 F CA -1.022 56.983 58.000 0.008 0.000 0.951 212 F CB 2.049 41.059 39.000 0.015 0.000 1.344 212 F HN 0.389 nan 8.300 nan 0.000 0.462 213 N N 0.355 119.155 118.700 0.167 0.000 2.390 213 N HA 0.239 4.979 4.740 -0.000 0.000 0.259 213 N C -1.334 174.279 175.510 0.171 0.000 1.395 213 N CA 0.126 53.227 53.050 0.086 0.000 0.852 213 N CB 0.616 39.064 38.487 -0.065 0.000 1.371 213 N HN 0.858 nan 8.380 nan 0.000 0.491 214 S N -1.229 114.640 115.700 0.282 0.000 2.570 214 S HA 0.777 5.247 4.470 -0.000 0.000 0.270 214 S C -0.454 174.261 174.600 0.192 0.000 1.149 214 S CA -0.654 57.655 58.200 0.182 0.000 0.837 214 S CB 1.425 64.686 63.200 0.103 0.000 1.124 214 S HN 0.413 nan 8.310 nan 0.000 0.465 215 A N 2.342 125.214 122.820 0.086 0.000 2.555 215 A HA 0.470 4.790 4.320 -0.000 0.000 0.233 215 A C -0.487 177.077 177.584 -0.033 0.000 1.060 215 A CA -0.572 51.478 52.037 0.021 0.000 0.759 215 A CB -0.654 18.341 19.000 -0.008 0.000 0.995 215 A HN 0.821 nan 8.150 nan 0.000 0.506 216 P HA -0.071 nan 4.420 nan 0.000 0.220 216 P C 0.288 177.522 177.300 -0.109 0.000 1.148 216 P CA 1.137 64.135 63.100 -0.170 0.000 0.803 216 P CB 0.258 31.817 31.700 -0.234 0.000 0.782 217 R N 0.160 120.614 120.500 -0.078 0.000 2.912 217 R HA 0.338 4.678 4.340 -0.000 0.000 0.262 217 R C 0.051 176.328 176.300 -0.039 0.000 1.057 217 R CA -0.816 55.249 56.100 -0.058 0.000 0.981 217 R CB 1.162 31.427 30.300 -0.058 0.000 1.201 217 R HN 0.075 nan 8.270 nan 0.000 0.484 218 D N 0.000 120.381 120.400 -0.031 0.000 6.856 218 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 218 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 218 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683