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 3gvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSEELEQVW SNIKSEARAL AECEPMLASF FHATLLKHEN LGSALSYILA DATA SEQUENCE NKLANPIMPA IAIREVVEEA YRSDAHMIVS AARDILAVRL RDPAVDKYST DATA SEQUENCE PLLYLKGFHA LQAYRIGHWL WAQDRKALAI YLQNQVSVAF GVDIHPAATI DATA SEQUENCE GCGIMLDHAT GIVIGETAVV ENDVSILQSV TLGGTGKTSG DRHPKIREGV DATA SEQUENCE MIGAGAKILG NIEVGRGAKI GAGSVVLQSV PAHTTAAGVP ARIVGKPESD DATA SEQUENCE KPSLDMDQHF NGSIQGFEYG D 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 S N 2.280 117.976 115.700 -0.006 0.000 2.624 2 S HA 0.378 4.877 4.470 0.049 0.000 0.263 2 S C 0.980 175.572 174.600 -0.014 0.000 1.287 2 S CA 0.315 58.512 58.200 -0.005 0.000 0.990 2 S CB 1.631 64.831 63.200 -0.001 0.000 0.950 2 S HN 0.877 nan 8.310 nan 0.000 0.561 3 S N 0.752 116.446 115.700 -0.010 0.000 2.359 3 S HA -0.201 4.299 4.470 0.049 0.000 0.222 3 S C 1.724 176.318 174.600 -0.010 0.000 1.038 3 S CA 1.923 60.115 58.200 -0.014 0.000 1.051 3 S CB -1.091 62.104 63.200 -0.008 0.000 0.944 3 S HN 0.810 nan 8.310 nan 0.000 0.433 4 E N 0.520 120.717 120.200 -0.005 0.000 2.097 4 E HA -0.204 4.176 4.350 0.049 0.000 0.196 4 E C 2.196 178.792 176.600 -0.006 0.000 1.000 4 E CA 1.504 57.903 56.400 -0.001 0.000 0.804 4 E CB -0.280 29.420 29.700 -0.000 0.000 0.740 4 E HN 0.701 nan 8.360 nan 0.000 0.454 5 E N 0.643 120.834 120.200 -0.014 0.000 2.051 5 E HA -0.193 4.186 4.350 0.049 0.000 0.192 5 E C 2.175 178.753 176.600 -0.036 0.000 0.991 5 E CA 0.686 57.070 56.400 -0.027 0.000 0.799 5 E CB -0.111 29.572 29.700 -0.028 0.000 0.748 5 E HN 0.085 nan 8.360 nan 0.000 0.449 6 L N 1.675 122.879 121.223 -0.032 0.000 2.042 6 L HA -0.205 4.165 4.340 0.049 0.000 0.210 6 L C 1.829 178.707 176.870 0.014 0.000 1.076 6 L CA 1.874 56.694 54.840 -0.033 0.000 0.749 6 L CB -0.172 41.856 42.059 -0.051 0.000 0.893 6 L HN 0.039 nan 8.230 nan 0.000 0.432 7 E N -1.340 118.877 120.200 0.028 0.000 2.152 7 E HA -0.247 4.132 4.350 0.049 0.000 0.192 7 E C 2.088 178.735 176.600 0.079 0.000 0.983 7 E CA 0.834 57.286 56.400 0.088 0.000 0.818 7 E CB -0.092 29.646 29.700 0.063 0.000 0.758 7 E HN 0.467 nan 8.360 nan 0.000 0.467 8 Q N 0.924 120.736 119.800 0.020 0.000 2.061 8 Q HA -0.150 4.220 4.340 0.049 0.000 0.204 8 Q C 2.125 178.099 176.000 -0.044 0.000 0.984 8 Q CA 1.417 57.214 55.803 -0.010 0.000 0.846 8 Q CB -0.332 28.392 28.738 -0.024 0.000 0.902 8 Q HN 0.125 nan 8.270 nan 0.000 0.421 9 V N 0.083 119.949 119.914 -0.081 0.000 2.332 9 V HA -0.247 3.902 4.120 0.049 0.000 0.248 9 V C 1.925 177.997 176.094 -0.036 0.000 1.055 9 V CA 1.986 64.175 62.300 -0.184 0.000 1.038 9 V CB -0.804 30.890 31.823 -0.215 0.000 0.651 9 V HN 0.625 nan 8.190 nan 0.000 0.450 10 W N 0.143 121.375 121.300 -0.114 0.000 2.418 10 W HA -0.174 4.514 4.660 0.047 0.000 0.292 10 W C 2.733 179.224 176.519 -0.047 0.000 1.213 10 W CA 1.461 58.762 57.345 -0.074 0.000 1.283 10 W CB -0.080 29.343 29.460 -0.062 0.000 1.119 10 W HN 0.379 nan 8.180 nan 0.000 0.542 11 S N 1.209 116.835 115.700 -0.123 0.000 2.382 11 S HA -0.209 4.290 4.470 0.049 0.000 0.228 11 S C 1.507 175.985 174.600 -0.204 0.000 1.027 11 S CA 1.744 59.825 58.200 -0.199 0.000 0.991 11 S CB -0.492 62.671 63.200 -0.062 0.000 0.823 11 S HN 0.263 nan 8.310 nan 0.000 0.469 12 N N 1.637 120.271 118.700 -0.110 0.000 2.084 12 N HA -0.000 4.769 4.740 0.049 0.000 0.190 12 N C 1.748 177.205 175.510 -0.088 0.000 1.030 12 N CA 1.583 54.620 53.050 -0.021 0.000 0.849 12 N CB -0.633 37.969 38.487 0.191 0.000 1.012 12 N HN 0.471 nan 8.380 nan 0.000 0.423 13 I N 1.209 121.677 120.570 -0.169 0.000 2.226 13 I HA -0.257 3.942 4.170 0.049 0.000 0.245 13 I C 2.135 177.995 176.117 -0.430 0.000 1.100 13 I CA 1.183 62.334 61.300 -0.249 0.000 1.374 13 I CB -0.064 37.788 38.000 -0.246 0.000 1.057 13 I HN 0.125 nan 8.210 nan 0.000 0.413 14 K N -0.155 119.857 120.400 -0.647 0.000 2.057 14 K HA -0.153 4.196 4.320 0.049 0.000 0.206 14 K C 2.367 178.777 176.600 -0.316 0.000 1.050 14 K CA 1.506 57.458 56.287 -0.557 0.000 0.935 14 K CB -0.232 31.894 32.500 -0.624 0.000 0.715 14 K HN 0.121 nan 8.250 nan 0.000 0.439 15 S N 1.145 116.694 115.700 -0.251 0.000 2.370 15 S HA -0.174 4.326 4.470 0.049 0.000 0.226 15 S C 1.684 176.184 174.600 -0.167 0.000 1.033 15 S CA 1.372 59.471 58.200 -0.169 0.000 1.011 15 S CB -0.095 63.031 63.200 -0.123 0.000 0.852 15 S HN 0.263 nan 8.310 nan 0.000 0.457 16 E N 0.696 120.791 120.200 -0.176 0.000 2.110 16 E HA -0.115 4.265 4.350 0.049 0.000 0.193 16 E C 2.362 178.809 176.600 -0.255 0.000 0.988 16 E CA 1.009 57.299 56.400 -0.182 0.000 0.804 16 E CB -0.287 29.321 29.700 -0.153 0.000 0.745 16 E HN 0.606 nan 8.360 nan 0.000 0.458 17 A N 1.693 124.344 122.820 -0.281 0.000 1.845 17 A HA -0.215 4.134 4.320 0.049 0.000 0.215 17 A C 2.062 179.477 177.584 -0.282 0.000 1.195 17 A CA 1.417 53.249 52.037 -0.342 0.000 0.616 17 A CB -0.494 18.352 19.000 -0.257 0.000 0.832 17 A HN 0.069 nan 8.150 nan 0.000 0.443 18 R N -0.646 119.745 120.500 -0.182 0.000 2.136 18 R HA -0.267 4.102 4.340 0.049 0.000 0.242 18 R C 2.462 178.686 176.300 -0.127 0.000 1.131 18 R CA 1.815 57.845 56.100 -0.117 0.000 0.937 18 R CB -0.663 29.579 30.300 -0.097 0.000 0.863 18 R HN 0.542 nan 8.270 nan 0.000 0.435 19 A N 0.750 123.482 122.820 -0.146 0.000 1.933 19 A HA -0.127 4.223 4.320 0.049 0.000 0.218 19 A C 2.215 179.704 177.584 -0.157 0.000 1.175 19 A CA 1.209 53.170 52.037 -0.125 0.000 0.628 19 A CB -0.489 18.441 19.000 -0.116 0.000 0.814 19 A HN 0.233 nan 8.150 nan 0.000 0.444 20 L N -0.999 120.051 121.223 -0.288 0.000 2.141 20 L HA -0.169 4.200 4.340 0.049 0.000 0.209 20 L C 2.981 179.687 176.870 -0.274 0.000 1.094 20 L CA 0.945 55.538 54.840 -0.412 0.000 0.763 20 L CB -0.322 41.195 42.059 -0.904 0.000 0.908 20 L HN 0.453 nan 8.230 nan 0.000 0.437 21 A N -0.583 122.125 122.820 -0.187 0.000 1.930 21 A HA -0.150 4.199 4.320 0.049 0.000 0.215 21 A C 2.143 179.779 177.584 0.088 0.000 1.176 21 A CA 1.028 53.132 52.037 0.111 0.000 0.632 21 A CB -0.255 18.828 19.000 0.139 0.000 0.819 21 A HN 0.368 nan 8.150 nan 0.000 0.445 22 E N -0.575 119.634 120.200 0.015 0.000 2.106 22 E HA -0.181 4.198 4.350 0.049 0.000 0.192 22 E C 1.942 178.557 176.600 0.025 0.000 0.984 22 E CA 1.452 57.861 56.400 0.015 0.000 0.806 22 E CB -0.271 29.423 29.700 -0.010 0.000 0.750 22 E HN 0.858 nan 8.360 nan 0.000 0.458 23 C N -0.080 119.230 119.300 0.018 0.000 2.697 23 C HA 0.216 4.706 4.460 0.049 0.000 0.267 23 C C 0.681 175.714 174.990 0.071 0.000 1.278 23 C CA -0.520 58.515 59.018 0.028 0.000 1.708 23 C CB -0.202 27.540 27.740 0.003 0.000 1.860 23 C HN 0.013 nan 8.230 nan 0.000 0.589 24 E N 0.778 121.055 120.200 0.127 0.000 2.908 24 E HA 0.366 4.745 4.350 0.049 0.000 0.291 24 E C -2.099 174.621 176.600 0.201 0.000 1.154 24 E CA -1.719 54.788 56.400 0.178 0.000 0.784 24 E CB 0.880 30.734 29.700 0.258 0.000 1.500 24 E HN 0.114 nan 8.360 nan 0.000 0.382 25 P HA -0.156 nan 4.420 nan 0.000 0.216 25 P C 1.537 178.895 177.300 0.097 0.000 1.150 25 P CA 0.953 64.116 63.100 0.105 0.000 0.837 25 P CB 0.115 31.854 31.700 0.065 0.000 0.786 26 M N -1.598 118.051 119.600 0.082 0.000 2.195 26 M HA -0.135 4.374 4.480 0.049 0.000 0.260 26 M C 1.665 177.993 176.300 0.046 0.000 1.066 26 M CA 1.634 56.966 55.300 0.052 0.000 1.089 26 M CB -1.095 31.526 32.600 0.035 0.000 1.377 26 M HN 0.061 nan 8.290 nan 0.000 0.411 27 L N -1.676 119.599 121.223 0.087 0.000 2.766 27 L HA 0.196 4.565 4.340 0.049 0.000 0.242 27 L C 2.238 179.125 176.870 0.028 0.000 1.136 27 L CA -0.266 54.565 54.840 -0.016 0.000 0.933 27 L CB -0.279 41.734 42.059 -0.077 0.000 1.241 27 L HN 0.109 nan 8.230 nan 0.000 0.522 28 A N -0.052 122.901 122.820 0.220 0.000 1.908 28 A HA -0.186 4.164 4.320 0.049 0.000 0.218 28 A C 2.445 180.156 177.584 0.212 0.000 1.181 28 A CA 2.271 54.489 52.037 0.302 0.000 0.627 28 A CB -0.387 18.725 19.000 0.187 0.000 0.818 28 A HN 0.347 nan 8.150 nan 0.000 0.445 29 S N -1.149 114.632 115.700 0.136 0.000 2.368 29 S HA -0.093 4.406 4.470 0.049 0.000 0.224 29 S C 1.645 176.331 174.600 0.143 0.000 1.029 29 S CA 1.287 59.567 58.200 0.133 0.000 0.988 29 S CB -0.513 62.747 63.200 0.101 0.000 0.838 29 S HN 0.686 nan 8.310 nan 0.000 0.462 30 F N 2.138 122.048 119.950 -0.067 0.000 2.126 30 F HA -0.138 4.418 4.527 0.049 0.000 0.299 30 F C 1.554 177.285 175.800 -0.116 0.000 1.096 30 F CA 1.268 59.192 58.000 -0.127 0.000 1.255 30 F CB -0.549 38.301 39.000 -0.251 0.000 0.997 30 F HN 0.114 nan 8.300 nan 0.000 0.479 31 F N -0.037 119.784 119.950 -0.214 0.000 2.186 31 F HA -0.150 4.406 4.527 0.048 0.000 0.299 31 F C 2.861 178.525 175.800 -0.225 0.000 1.090 31 F CA 1.750 59.562 58.000 -0.312 0.000 1.307 31 F CB -1.522 37.426 39.000 -0.088 0.000 1.019 31 F HN 0.209 nan 8.300 nan 0.000 0.489 32 H N -0.008 119.056 119.070 -0.010 0.000 2.326 32 H HA -0.069 4.517 4.556 0.049 0.000 0.301 32 H C 2.220 177.418 175.328 -0.217 0.000 1.081 32 H CA 1.440 57.439 56.048 -0.082 0.000 1.334 32 H CB -0.025 29.716 29.762 -0.034 0.000 1.385 32 H HN 0.221 nan 8.280 nan 0.000 0.504 33 A N -0.159 122.533 122.820 -0.212 0.000 1.898 33 A HA -0.124 4.226 4.320 0.049 0.000 0.216 33 A C 2.615 179.707 177.584 -0.820 0.000 1.181 33 A CA 2.009 53.809 52.037 -0.395 0.000 0.620 33 A CB -0.920 18.028 19.000 -0.087 0.000 0.819 33 A HN 0.473 nan 8.150 nan 0.000 0.442 34 T N -0.661 113.539 114.554 -0.590 0.000 2.896 34 T HA 0.142 4.521 4.350 0.049 0.000 0.263 34 T C 1.616 176.204 174.700 -0.186 0.000 1.050 34 T CA 1.429 63.248 62.100 -0.468 0.000 1.140 34 T CB -0.143 68.491 68.868 -0.390 0.000 0.877 34 T HN 0.339 nan 8.240 nan 0.000 0.457 35 L N -0.904 120.198 121.223 -0.202 0.000 2.666 35 L HA 0.351 4.720 4.340 0.049 0.000 0.184 35 L C 2.097 178.931 176.870 -0.061 0.000 1.092 35 L CA 0.149 55.021 54.840 0.053 0.000 0.857 35 L CB -0.360 41.673 42.059 -0.042 0.000 1.281 35 L HN 0.062 nan 8.230 nan 0.000 0.489 36 L N 0.735 121.821 121.223 -0.227 0.000 2.127 36 L HA -0.194 4.175 4.340 0.049 0.000 0.211 36 L C 2.323 179.010 176.870 -0.305 0.000 1.089 36 L CA 1.405 56.105 54.840 -0.234 0.000 0.757 36 L CB -0.368 41.596 42.059 -0.158 0.000 0.899 36 L HN 0.248 nan 8.230 nan 0.000 0.434 37 K N -1.243 118.813 120.400 -0.573 0.000 2.444 37 K HA 0.014 4.363 4.320 0.049 0.000 0.193 37 K C -0.032 176.369 176.600 -0.331 0.000 1.024 37 K CA 0.012 55.950 56.287 -0.582 0.000 1.077 37 K CB 0.238 32.251 32.500 -0.813 0.000 0.833 37 K HN 0.262 nan 8.250 nan 0.000 0.517 38 H N 0.107 119.178 119.070 0.003 0.000 2.502 38 H HA 0.160 4.745 4.556 0.048 0.000 0.338 38 H C 0.648 176.087 175.328 0.186 0.000 1.155 38 H CA -0.365 55.723 56.048 0.067 0.000 1.237 38 H CB 1.785 31.575 29.762 0.046 0.000 1.534 38 H HN -0.024 nan 8.280 nan 0.000 0.523 39 E N 0.897 121.211 120.200 0.190 0.000 2.474 39 E HA 0.016 4.395 4.350 0.049 0.000 0.194 39 E C -0.142 176.453 176.600 -0.007 0.000 1.041 39 E CA 0.210 56.695 56.400 0.142 0.000 0.874 39 E CB 0.287 30.019 29.700 0.054 0.000 0.914 39 E HN 0.691 nan 8.360 nan 0.000 0.498 40 N N -1.832 116.591 118.700 -0.463 0.000 3.395 40 N HA 0.003 4.773 4.740 0.049 0.000 0.293 40 N C 0.024 174.472 175.510 -1.769 0.000 1.489 40 N CA -0.622 51.683 53.050 -1.241 0.000 0.871 40 N CB 0.304 38.454 38.487 -0.561 0.000 1.649 40 N HN -0.130 nan 8.380 nan 0.000 0.501 41 L N -0.009 120.396 121.223 -1.363 0.000 2.131 41 L HA 0.432 4.801 4.340 0.049 0.000 0.206 41 L C 2.022 178.563 176.870 -0.549 0.000 1.087 41 L CA 2.304 56.563 54.840 -0.967 0.000 0.767 41 L CB -1.079 40.725 42.059 -0.424 0.000 0.917 41 L HN 0.878 nan 8.230 nan 0.000 0.441 42 G N -1.085 107.435 108.800 -0.466 0.000 2.476 42 G HA2 -0.299 3.690 3.960 0.049 0.000 0.218 42 G HA3 -0.299 3.690 3.960 0.049 0.000 0.218 42 G C 1.544 176.347 174.900 -0.163 0.000 1.164 42 G CA 1.067 45.977 45.100 -0.317 0.000 0.768 42 G HN 0.488 nan 8.290 nan 0.000 0.560 43 S N 1.126 116.628 115.700 -0.329 0.000 2.382 43 S HA 0.011 4.510 4.470 0.049 0.000 0.228 43 S C 2.755 176.978 174.600 -0.628 0.000 1.027 43 S CA 1.237 59.173 58.200 -0.440 0.000 0.991 43 S CB -0.381 62.511 63.200 -0.513 0.000 0.823 43 S HN 0.625 nan 8.310 nan 0.000 0.469 44 A N 1.554 124.057 122.820 -0.528 0.000 1.855 44 A HA 0.008 4.357 4.320 0.049 0.000 0.215 44 A C 2.116 179.732 177.584 0.054 0.000 1.191 44 A CA 1.229 53.177 52.037 -0.148 0.000 0.613 44 A CB -0.819 18.216 19.000 0.058 0.000 0.829 44 A HN 0.386 nan 8.150 nan 0.000 0.442 45 L N 0.990 122.241 121.223 0.047 0.000 2.079 45 L HA -0.160 4.209 4.340 0.049 0.000 0.210 45 L C 2.836 179.837 176.870 0.218 0.000 1.081 45 L CA 2.738 57.694 54.840 0.193 0.000 0.752 45 L CB -0.711 41.454 42.059 0.177 0.000 0.896 45 L HN 0.560 nan 8.230 nan 0.000 0.433 46 S N -1.952 113.861 115.700 0.188 0.000 2.355 46 S HA -0.289 4.210 4.470 0.049 0.000 0.222 46 S C 2.141 176.778 174.600 0.061 0.000 1.031 46 S CA 1.187 59.420 58.200 0.055 0.000 0.993 46 S CB -1.314 61.851 63.200 -0.059 0.000 0.859 46 S HN 0.516 nan 8.310 nan 0.000 0.453 47 Y N 2.451 122.737 120.300 -0.022 0.000 2.040 47 Y HA -0.203 4.376 4.550 0.048 0.000 0.275 47 Y C 2.284 178.227 175.900 0.072 0.000 1.171 47 Y CA 1.994 60.120 58.100 0.044 0.000 1.123 47 Y CB -0.427 38.116 38.460 0.139 0.000 0.963 47 Y HN 0.176 nan 8.280 nan 0.000 0.493 48 I N 0.072 120.820 120.570 0.298 0.000 2.091 48 I HA -0.355 3.844 4.170 0.049 0.000 0.239 48 I C 2.503 178.670 176.117 0.085 0.000 1.061 48 I CA 1.694 63.125 61.300 0.218 0.000 1.317 48 I CB -1.589 36.555 38.000 0.241 0.000 1.031 48 I HN 0.356 nan 8.210 nan 0.000 0.401 49 L N 0.513 121.786 121.223 0.083 0.000 2.012 49 L HA -0.223 4.146 4.340 0.049 0.000 0.210 49 L C 2.854 179.719 176.870 -0.009 0.000 1.073 49 L CA 1.529 56.394 54.840 0.042 0.000 0.748 49 L CB -0.831 41.258 42.059 0.049 0.000 0.891 49 L HN 0.233 nan 8.230 nan 0.000 0.431 50 A N 0.446 123.242 122.820 -0.040 0.000 1.903 50 A HA -0.273 4.076 4.320 0.049 0.000 0.219 50 A C 2.072 179.610 177.584 -0.076 0.000 1.191 50 A CA 2.337 54.327 52.037 -0.078 0.000 0.638 50 A CB -0.709 18.214 19.000 -0.127 0.000 0.823 50 A HN 0.476 nan 8.150 nan 0.000 0.451 51 N N -0.231 118.416 118.700 -0.087 0.000 2.188 51 N HA -0.104 4.665 4.740 0.049 0.000 0.184 51 N C 1.601 177.112 175.510 0.003 0.000 1.018 51 N CA 1.276 54.295 53.050 -0.052 0.000 0.858 51 N CB -0.237 38.234 38.487 -0.027 0.000 0.989 51 N HN 0.395 nan 8.380 nan 0.000 0.426 52 K N 0.929 121.341 120.400 0.019 0.000 2.057 52 K HA 0.052 4.401 4.320 0.049 0.000 0.206 52 K C 1.960 178.571 176.600 0.017 0.000 1.050 52 K CA 0.578 56.912 56.287 0.078 0.000 0.935 52 K CB -0.451 32.127 32.500 0.130 0.000 0.715 52 K HN 0.258 nan 8.250 nan 0.000 0.439 53 L N 1.085 122.282 121.223 -0.043 0.000 2.558 53 L HA 0.125 4.495 4.340 0.049 0.000 0.225 53 L C 0.946 177.778 176.870 -0.063 0.000 1.128 53 L CA -0.405 54.371 54.840 -0.107 0.000 0.868 53 L CB -0.308 41.688 42.059 -0.106 0.000 1.006 53 L HN -0.052 nan 8.230 nan 0.000 0.454 54 A N 0.971 123.772 122.820 -0.032 0.000 2.507 54 A HA 0.199 4.548 4.320 0.049 0.000 0.235 54 A C -0.015 177.568 177.584 -0.001 0.000 1.070 54 A CA 0.474 52.504 52.037 -0.012 0.000 0.768 54 A CB 0.095 19.085 19.000 -0.017 0.000 1.011 54 A HN 0.447 nan 8.150 nan 0.000 0.502 55 N N -0.075 118.638 118.700 0.022 0.000 2.961 55 N HA 0.439 5.208 4.740 0.049 0.000 0.245 55 N C -2.626 172.906 175.510 0.038 0.000 1.404 55 N CA -1.036 52.035 53.050 0.034 0.000 0.880 55 N CB 1.320 39.845 38.487 0.062 0.000 1.461 55 N HN 0.083 nan 8.380 nan 0.000 0.510 56 P HA 0.037 nan 4.420 nan 0.000 0.215 56 P C 1.164 178.478 177.300 0.022 0.000 1.153 56 P CA 1.250 64.363 63.100 0.023 0.000 0.853 56 P CB 0.190 31.902 31.700 0.020 0.000 0.788 57 I N -2.083 118.512 120.570 0.042 0.000 2.194 57 I HA -0.174 4.026 4.170 0.049 0.000 0.246 57 I C 1.600 177.708 176.117 -0.013 0.000 1.093 57 I CA 1.358 62.666 61.300 0.013 0.000 1.355 57 I CB -0.240 37.783 38.000 0.039 0.000 1.046 57 I HN 0.023 nan 8.210 nan 0.000 0.413 58 M N 1.192 120.817 119.600 0.043 0.000 2.149 58 M HA 0.415 4.924 4.480 0.049 0.000 0.273 58 M C -2.839 173.480 176.300 0.032 0.000 0.972 58 M CA -1.804 53.510 55.300 0.023 0.000 0.984 58 M CB 2.168 34.796 32.600 0.047 0.000 1.699 58 M HN -0.311 nan 8.290 nan 0.000 0.462 59 P HA 0.347 nan 4.420 nan 0.000 0.279 59 P C 0.002 177.291 177.300 -0.018 0.000 1.252 59 P CA -0.290 62.808 63.100 -0.004 0.000 0.811 59 P CB 0.808 32.502 31.700 -0.011 0.000 1.035 60 A N 2.104 124.903 122.820 -0.034 0.000 1.958 60 A HA -0.218 4.131 4.320 0.049 0.000 0.221 60 A C 2.011 179.549 177.584 -0.076 0.000 1.178 60 A CA 1.638 53.637 52.037 -0.064 0.000 0.642 60 A CB -1.660 17.282 19.000 -0.097 0.000 0.816 60 A HN 0.666 nan 8.150 nan 0.000 0.453 61 I N -1.097 119.436 120.570 -0.062 0.000 2.493 61 I HA -0.198 4.001 4.170 0.049 0.000 0.254 61 I C 2.530 178.621 176.117 -0.044 0.000 1.160 61 I CA 1.141 62.408 61.300 -0.055 0.000 1.445 61 I CB -0.153 37.826 38.000 -0.035 0.000 1.086 61 I HN 0.370 nan 8.210 nan 0.000 0.433 62 A N 1.111 123.909 122.820 -0.036 0.000 1.874 62 A HA -0.072 4.277 4.320 0.049 0.000 0.214 62 A C 2.146 179.708 177.584 -0.036 0.000 1.189 62 A CA 0.988 53.006 52.037 -0.031 0.000 0.615 62 A CB -0.628 18.356 19.000 -0.025 0.000 0.830 62 A HN 0.432 nan 8.150 nan 0.000 0.443 63 I N -0.520 120.030 120.570 -0.033 0.000 2.208 63 I HA -0.294 3.905 4.170 0.049 0.000 0.245 63 I C 2.647 178.718 176.117 -0.078 0.000 1.097 63 I CA 1.890 63.168 61.300 -0.038 0.000 1.363 63 I CB -0.529 37.455 38.000 -0.028 0.000 1.051 63 I HN 0.391 nan 8.210 nan 0.000 0.413 64 R N 1.448 121.896 120.500 -0.087 0.000 2.117 64 R HA -0.224 4.146 4.340 0.049 0.000 0.243 64 R C 2.122 178.353 176.300 -0.116 0.000 1.143 64 R CA 1.790 57.826 56.100 -0.107 0.000 0.968 64 R CB -0.156 30.090 30.300 -0.089 0.000 0.863 64 R HN 0.434 nan 8.270 nan 0.000 0.444 65 E N -0.446 119.704 120.200 -0.083 0.000 2.077 65 E HA -0.171 4.208 4.350 0.049 0.000 0.193 65 E C 2.005 178.546 176.600 -0.098 0.000 0.989 65 E CA 1.593 57.949 56.400 -0.075 0.000 0.800 65 E CB 0.053 29.727 29.700 -0.043 0.000 0.746 65 E HN 0.208 nan 8.360 nan 0.000 0.452 66 V N 0.947 120.808 119.914 -0.089 0.000 2.237 66 V HA -0.241 3.908 4.120 0.049 0.000 0.245 66 V C 2.437 178.392 176.094 -0.231 0.000 1.046 66 V CA 1.437 63.686 62.300 -0.084 0.000 1.007 66 V CB -0.484 31.329 31.823 -0.016 0.000 0.638 66 V HN 0.119 nan 8.190 nan 0.000 0.445 67 V N -0.196 119.540 119.914 -0.296 0.000 2.324 67 V HA -0.350 3.799 4.120 0.049 0.000 0.250 67 V C 2.466 178.117 176.094 -0.738 0.000 1.060 67 V CA 2.447 64.404 62.300 -0.571 0.000 1.042 67 V CB -0.711 30.785 31.823 -0.545 0.000 0.650 67 V HN 0.582 nan 8.190 nan 0.000 0.450 68 E N -0.151 119.787 120.200 -0.438 0.000 2.110 68 E HA -0.250 4.129 4.350 0.049 0.000 0.193 68 E C 2.303 178.740 176.600 -0.271 0.000 0.988 68 E CA 1.557 57.777 56.400 -0.300 0.000 0.804 68 E CB -0.153 29.451 29.700 -0.160 0.000 0.745 68 E HN 0.758 nan 8.360 nan 0.000 0.458 69 E N -0.252 119.782 120.200 -0.277 0.000 2.072 69 E HA -0.184 4.195 4.350 0.049 0.000 0.190 69 E C 1.967 178.267 176.600 -0.500 0.000 0.982 69 E CA 0.929 57.189 56.400 -0.233 0.000 0.803 69 E CB -0.155 29.495 29.700 -0.084 0.000 0.755 69 E HN 0.257 nan 8.360 nan 0.000 0.453 70 A N 0.864 123.112 122.820 -0.953 0.000 1.851 70 A HA -0.212 4.137 4.320 0.049 0.000 0.216 70 A C 2.044 179.181 177.584 -0.745 0.000 1.195 70 A CA 1.744 52.809 52.037 -1.620 0.000 0.622 70 A CB -1.233 16.902 19.000 -1.441 0.000 0.831 70 A HN 0.455 nan 8.150 nan 0.000 0.444 71 Y N -0.389 119.618 120.300 -0.488 0.000 2.193 71 Y HA -0.183 4.395 4.550 0.047 0.000 0.285 71 Y C 2.507 178.267 175.900 -0.234 0.000 1.166 71 Y CA 1.254 59.174 58.100 -0.300 0.000 1.181 71 Y CB -0.907 37.422 38.460 -0.218 0.000 0.976 71 Y HN 0.313 nan 8.280 nan 0.000 0.520 72 R N -0.520 119.930 120.500 -0.084 0.000 2.120 72 R HA -0.139 4.230 4.340 0.049 0.000 0.234 72 R C 2.696 178.975 176.300 -0.036 0.000 1.123 72 R CA 1.298 57.365 56.100 -0.054 0.000 0.975 72 R CB -0.222 30.044 30.300 -0.056 0.000 0.866 72 R HN 0.247 nan 8.270 nan 0.000 0.446 73 S N -0.274 115.377 115.700 -0.082 0.000 2.362 73 S HA -0.117 4.382 4.470 0.049 0.000 0.221 73 S C 0.261 174.907 174.600 0.076 0.000 1.032 73 S CA 1.008 59.244 58.200 0.060 0.000 0.973 73 S CB 0.162 63.536 63.200 0.289 0.000 0.849 73 S HN 0.244 nan 8.310 nan 0.000 0.465 74 D N -0.002 120.386 120.400 -0.019 0.000 2.408 74 D HA 0.633 5.302 4.640 0.049 0.000 0.261 74 D C 0.390 176.707 176.300 0.028 0.000 1.190 74 D CA 0.119 54.154 54.000 0.058 0.000 0.910 74 D CB 1.129 42.011 40.800 0.137 0.000 1.097 74 D HN 0.198 nan 8.370 nan 0.000 0.522 75 A N 2.701 125.535 122.820 0.024 0.000 2.015 75 A HA -0.178 4.171 4.320 0.049 0.000 0.219 75 A C 1.807 179.370 177.584 -0.036 0.000 1.163 75 A CA 1.291 53.309 52.037 -0.031 0.000 0.646 75 A CB -0.717 18.266 19.000 -0.028 0.000 0.806 75 A HN 0.756 nan 8.150 nan 0.000 0.448 76 H N -1.084 117.963 119.070 -0.039 0.000 2.543 76 H HA 0.073 4.658 4.556 0.048 0.000 0.286 76 H C 1.767 177.069 175.328 -0.043 0.000 1.037 76 H CA 1.327 57.356 56.048 -0.031 0.000 1.250 76 H CB -0.254 29.512 29.762 0.008 0.000 1.373 76 H HN 0.448 nan 8.280 nan 0.000 0.580 77 M N -0.637 118.964 119.600 0.001 0.000 2.229 77 M HA -0.123 4.386 4.480 0.049 0.000 0.264 77 M C 1.782 177.936 176.300 -0.243 0.000 1.063 77 M CA 1.331 56.602 55.300 -0.049 0.000 1.114 77 M CB 0.062 32.684 32.600 0.036 0.000 1.387 77 M HN 0.405 nan 8.290 nan 0.000 0.420 78 I N -1.104 119.235 120.570 -0.384 0.000 2.277 78 I HA -0.215 3.984 4.170 0.049 0.000 0.243 78 I C 2.214 178.152 176.117 -0.298 0.000 1.094 78 I CA 0.704 61.732 61.300 -0.453 0.000 1.393 78 I CB -0.224 37.463 38.000 -0.522 0.000 1.078 78 I HN 0.014 nan 8.210 nan 0.000 0.417 79 V N 0.294 120.017 119.914 -0.318 0.000 2.324 79 V HA -0.326 3.824 4.120 0.049 0.000 0.250 79 V C 2.575 178.465 176.094 -0.340 0.000 1.060 79 V CA 2.165 64.257 62.300 -0.347 0.000 1.042 79 V CB -0.593 30.945 31.823 -0.475 0.000 0.650 79 V HN 0.377 nan 8.190 nan 0.000 0.450 80 S N -0.207 115.256 115.700 -0.395 0.000 2.359 80 S HA -0.291 4.208 4.470 0.049 0.000 0.222 80 S C 2.237 176.801 174.600 -0.061 0.000 1.038 80 S CA 1.775 59.870 58.200 -0.176 0.000 1.051 80 S CB -0.664 62.504 63.200 -0.054 0.000 0.944 80 S HN 0.693 nan 8.310 nan 0.000 0.433 81 A N 1.542 124.329 122.820 -0.054 0.000 1.903 81 A HA -0.107 4.242 4.320 0.049 0.000 0.219 81 A C 2.378 180.056 177.584 0.157 0.000 1.191 81 A CA 2.236 54.322 52.037 0.082 0.000 0.638 81 A CB -1.334 17.692 19.000 0.043 0.000 0.823 81 A HN 0.594 nan 8.150 nan 0.000 0.451 82 A N -0.903 121.926 122.820 0.015 0.000 1.908 82 A HA -0.202 4.147 4.320 0.049 0.000 0.218 82 A C 2.248 179.826 177.584 -0.009 0.000 1.181 82 A CA 1.651 53.680 52.037 -0.013 0.000 0.627 82 A CB -0.519 18.438 19.000 -0.071 0.000 0.818 82 A HN 0.430 nan 8.150 nan 0.000 0.445 83 R N -0.017 120.474 120.500 -0.015 0.000 2.091 83 R HA -0.136 4.234 4.340 0.049 0.000 0.238 83 R C 1.442 177.773 176.300 0.051 0.000 1.136 83 R CA 1.700 57.802 56.100 0.003 0.000 0.959 83 R CB -0.705 29.591 30.300 -0.007 0.000 0.856 83 R HN 0.579 nan 8.270 nan 0.000 0.437 84 D N 0.279 120.750 120.400 0.118 0.000 2.183 84 D HA -0.068 4.601 4.640 0.049 0.000 0.203 84 D C 2.028 178.434 176.300 0.178 0.000 0.969 84 D CA 0.701 54.819 54.000 0.197 0.000 0.842 84 D CB -0.145 40.844 40.800 0.315 0.000 0.957 84 D HN 0.241 nan 8.370 nan 0.000 0.484 85 I N 0.879 121.510 120.570 0.102 0.000 2.113 85 I HA -0.232 3.967 4.170 0.049 0.000 0.238 85 I C 2.499 178.618 176.117 0.003 0.000 1.070 85 I CA 0.695 61.950 61.300 -0.075 0.000 1.332 85 I CB -0.290 37.620 38.000 -0.149 0.000 1.044 85 I HN -0.025 nan 8.210 nan 0.000 0.402 86 L N 0.807 122.027 121.223 -0.005 0.000 2.034 86 L HA -0.320 4.050 4.340 0.049 0.000 0.217 86 L C 2.923 179.828 176.870 0.059 0.000 1.077 86 L CA 1.940 56.796 54.840 0.028 0.000 0.769 86 L CB -1.144 40.906 42.059 -0.015 0.000 0.890 86 L HN 0.333 nan 8.230 nan 0.000 0.435 87 A N -0.102 122.746 122.820 0.047 0.000 1.865 87 A HA -0.167 4.182 4.320 0.049 0.000 0.217 87 A C 2.337 179.946 177.584 0.041 0.000 1.191 87 A CA 2.089 54.154 52.037 0.046 0.000 0.623 87 A CB -0.910 18.120 19.000 0.050 0.000 0.826 87 A HN 0.221 nan 8.150 nan 0.000 0.444 88 V N 0.252 120.188 119.914 0.037 0.000 2.255 88 V HA -0.300 3.850 4.120 0.049 0.000 0.247 88 V C 2.674 178.775 176.094 0.013 0.000 1.051 88 V CA 2.542 64.849 62.300 0.012 0.000 1.018 88 V CB -0.948 30.866 31.823 -0.015 0.000 0.641 88 V HN 0.672 nan 8.190 nan 0.000 0.445 89 R N 0.523 121.049 120.500 0.042 0.000 2.094 89 R HA -0.142 4.227 4.340 0.049 0.000 0.239 89 R C 2.063 178.383 176.300 0.033 0.000 1.137 89 R CA 1.948 58.077 56.100 0.047 0.000 0.943 89 R CB -0.859 29.540 30.300 0.164 0.000 0.850 89 R HN 0.511 nan 8.270 nan 0.000 0.433 90 L N -0.359 120.897 121.223 0.055 0.000 2.201 90 L HA -0.055 4.314 4.340 0.049 0.000 0.212 90 L C 2.157 179.042 176.870 0.024 0.000 1.105 90 L CA 1.465 56.330 54.840 0.041 0.000 0.775 90 L CB -0.225 41.864 42.059 0.050 0.000 0.913 90 L HN 0.244 nan 8.230 nan 0.000 0.440 91 R N -1.509 119.002 120.500 0.020 0.000 2.279 91 R HA 0.086 4.455 4.340 0.049 0.000 0.195 91 R C 0.115 176.417 176.300 0.004 0.000 0.905 91 R CA -0.095 56.014 56.100 0.015 0.000 1.044 91 R CB 0.260 30.570 30.300 0.017 0.000 1.056 91 R HN 0.020 nan 8.270 nan 0.000 0.535 92 D N 2.178 122.573 120.400 -0.007 0.000 2.396 92 D HA 0.124 4.793 4.640 0.049 0.000 0.225 92 D C -1.522 174.768 176.300 -0.015 0.000 1.121 92 D CA -2.599 51.389 54.000 -0.020 0.000 0.853 92 D CB 1.659 42.431 40.800 -0.045 0.000 1.043 92 D HN -0.115 nan 8.370 nan 0.000 0.500 93 P HA -0.152 nan 4.420 nan 0.000 0.218 93 P C 0.917 178.212 177.300 -0.009 0.000 1.148 93 P CA 0.742 63.838 63.100 -0.005 0.000 0.822 93 P CB 0.268 31.971 31.700 0.005 0.000 0.784 94 A N -0.333 122.484 122.820 -0.005 0.000 2.168 94 A HA 0.068 4.418 4.320 0.049 0.000 0.215 94 A C 1.248 178.823 177.584 -0.015 0.000 1.152 94 A CA 0.524 52.560 52.037 -0.003 0.000 0.716 94 A CB -0.665 18.344 19.000 0.015 0.000 0.794 94 A HN 0.109 nan 8.150 nan 0.000 0.465 95 V N 1.618 121.516 119.914 -0.026 0.000 2.364 95 V HA 0.213 4.362 4.120 0.049 0.000 0.272 95 V C 0.189 176.250 176.094 -0.055 0.000 1.036 95 V CA 0.323 62.603 62.300 -0.033 0.000 0.880 95 V CB 1.080 32.883 31.823 -0.034 0.000 0.991 95 V HN 0.742 nan 8.190 nan 0.000 0.460 96 D N 2.857 123.217 120.400 -0.067 0.000 2.469 96 D HA 0.191 4.860 4.640 0.049 0.000 0.213 96 D C 0.283 176.482 176.300 -0.169 0.000 1.135 96 D CA -0.086 53.851 54.000 -0.106 0.000 0.834 96 D CB 0.514 41.267 40.800 -0.077 0.000 1.009 96 D HN 0.395 nan 8.370 nan 0.000 0.507 97 K N -0.273 120.037 120.400 -0.150 0.000 2.422 97 K HA 0.221 4.571 4.320 0.049 0.000 0.251 97 K C -0.522 175.991 176.600 -0.146 0.000 0.933 97 K CA -0.898 55.273 56.287 -0.193 0.000 0.798 97 K CB 1.591 34.035 32.500 -0.093 0.000 1.238 97 K HN -0.208 nan 8.250 nan 0.000 0.428 98 Y N 0.480 120.738 120.300 -0.070 0.000 2.207 98 Y HA -0.238 4.340 4.550 0.047 0.000 0.287 98 Y C 2.434 178.271 175.900 -0.106 0.000 1.156 98 Y CA 1.675 59.723 58.100 -0.087 0.000 1.182 98 Y CB -0.514 37.899 38.460 -0.079 0.000 0.979 98 Y HN 0.623 nan 8.280 nan 0.000 0.521 99 S N -1.776 113.953 115.700 0.049 0.000 2.507 99 S HA -0.122 4.377 4.470 0.049 0.000 0.235 99 S C 1.767 176.354 174.600 -0.022 0.000 0.988 99 S CA 1.192 59.386 58.200 -0.010 0.000 0.944 99 S CB -0.850 62.323 63.200 -0.045 0.000 0.762 99 S HN 0.409 nan 8.310 nan 0.000 0.526 100 T N 3.405 117.968 114.554 0.014 0.000 2.737 100 T HA 0.037 4.416 4.350 0.049 0.000 0.265 100 T C -0.679 174.012 174.700 -0.014 0.000 1.038 100 T CA 1.264 63.420 62.100 0.094 0.000 1.144 100 T CB -1.353 67.583 68.868 0.112 0.000 0.866 100 T HN 0.396 nan 8.240 nan 0.000 0.434 101 P HA -0.044 nan 4.420 nan 0.000 0.213 101 P C 1.723 178.688 177.300 -0.559 0.000 1.170 101 P CA 0.565 63.426 63.100 -0.398 0.000 0.898 101 P CB -0.245 31.098 31.700 -0.595 0.000 0.787 102 L N -1.053 119.815 121.223 -0.592 0.000 2.051 102 L HA -0.193 4.176 4.340 0.049 0.000 0.214 102 L C 2.212 179.189 176.870 0.178 0.000 1.076 102 L CA 1.955 56.660 54.840 -0.225 0.000 0.758 102 L CB -1.353 40.664 42.059 -0.070 0.000 0.890 102 L HN -0.105 nan 8.230 nan 0.000 0.433 103 L N -2.709 118.511 121.223 -0.004 0.000 2.127 103 L HA -0.127 4.243 4.340 0.049 0.000 0.203 103 L C 1.741 178.651 176.870 0.067 0.000 1.080 103 L CA 0.895 55.678 54.840 -0.095 0.000 0.768 103 L CB -0.285 41.384 42.059 -0.650 0.000 0.924 103 L HN 0.262 nan 8.230 nan 0.000 0.444 104 Y N -1.579 118.883 120.300 0.271 0.000 2.452 104 Y HA 0.304 4.881 4.550 0.046 0.000 0.262 104 Y C 0.590 176.533 175.900 0.070 0.000 1.089 104 Y CA -0.806 57.430 58.100 0.226 0.000 1.262 104 Y CB 0.324 38.867 38.460 0.138 0.000 1.236 104 Y HN -0.128 nan 8.280 nan 0.000 0.512 105 L N 2.891 124.076 121.223 -0.063 0.000 2.268 105 L HA 0.232 4.602 4.340 0.049 0.000 0.289 105 L C 1.300 177.993 176.870 -0.295 0.000 1.064 105 L CA -0.302 54.460 54.840 -0.130 0.000 0.824 105 L CB 1.257 43.265 42.059 -0.086 0.000 1.202 105 L HN 0.211 nan 8.230 nan 0.000 0.433 106 K N 2.040 122.330 120.400 -0.183 0.000 2.147 106 K HA -0.097 4.253 4.320 0.049 0.000 0.205 106 K C 1.719 178.235 176.600 -0.140 0.000 1.049 106 K CA 1.250 57.330 56.287 -0.345 0.000 0.936 106 K CB -0.241 31.890 32.500 -0.614 0.000 0.722 106 K HN 0.637 nan 8.250 nan 0.000 0.446 107 G N 1.499 110.270 108.800 -0.048 0.000 2.491 107 G HA2 -0.330 3.660 3.960 0.049 0.000 0.218 107 G HA3 -0.330 3.660 3.960 0.049 0.000 0.218 107 G C 1.323 176.261 174.900 0.063 0.000 1.180 107 G CA 0.988 46.105 45.100 0.028 0.000 0.774 107 G HN 0.435 nan 8.290 nan 0.000 0.562 108 F N 1.127 121.009 119.950 -0.113 0.000 2.171 108 F HA -0.042 4.512 4.527 0.045 0.000 0.300 108 F C 2.583 178.399 175.800 0.028 0.000 1.090 108 F CA 2.025 59.977 58.000 -0.080 0.000 1.293 108 F CB -0.276 38.630 39.000 -0.157 0.000 1.013 108 F HN 0.343 nan 8.300 nan 0.000 0.486 109 H N -0.732 118.417 119.070 0.130 0.000 2.357 109 H HA 0.008 4.590 4.556 0.044 0.000 0.301 109 H C 2.345 177.791 175.328 0.197 0.000 1.082 109 H CA 0.781 56.917 56.048 0.147 0.000 1.342 109 H CB -0.261 29.644 29.762 0.239 0.000 1.389 109 H HN 0.343 nan 8.280 nan 0.000 0.511 110 A N 0.624 123.684 122.820 0.401 0.000 2.121 110 A HA -0.099 4.250 4.320 0.049 0.000 0.218 110 A C 2.114 179.801 177.584 0.171 0.000 1.154 110 A CA 0.899 53.157 52.037 0.368 0.000 0.679 110 A CB -0.309 18.925 19.000 0.390 0.000 0.795 110 A HN 0.301 nan 8.150 nan 0.000 0.458 111 L N -0.887 120.369 121.223 0.054 0.000 2.102 111 L HA -0.026 4.343 4.340 0.049 0.000 0.202 111 L C 2.190 179.092 176.870 0.054 0.000 1.076 111 L CA 1.691 56.539 54.840 0.013 0.000 0.761 111 L CB -0.490 41.512 42.059 -0.095 0.000 0.921 111 L HN 0.328 nan 8.230 nan 0.000 0.444 112 Q N -0.178 119.551 119.800 -0.119 0.000 2.297 112 Q HA 0.027 4.396 4.340 0.049 0.000 0.204 112 Q C 2.162 178.192 176.000 0.051 0.000 0.962 112 Q CA 1.173 56.935 55.803 -0.068 0.000 0.879 112 Q CB -0.596 28.018 28.738 -0.207 0.000 0.947 112 Q HN 0.610 nan 8.270 nan 0.000 0.462 113 A N 0.622 123.491 122.820 0.081 0.000 1.872 113 A HA -0.193 4.157 4.320 0.049 0.000 0.214 113 A C 2.031 179.656 177.584 0.068 0.000 1.187 113 A CA 1.198 53.276 52.037 0.068 0.000 0.614 113 A CB -0.988 18.050 19.000 0.064 0.000 0.826 113 A HN 0.393 nan 8.150 nan 0.000 0.442 114 Y N 1.063 121.371 120.300 0.014 0.000 2.062 114 Y HA -0.341 4.238 4.550 0.048 0.000 0.276 114 Y C 2.344 178.289 175.900 0.075 0.000 1.189 114 Y CA 2.432 60.543 58.100 0.018 0.000 1.130 114 Y CB -0.456 37.993 38.460 -0.018 0.000 0.959 114 Y HN 0.260 nan 8.280 nan 0.000 0.499 115 R N -0.128 120.249 120.500 -0.205 0.000 2.139 115 R HA -0.180 4.190 4.340 0.049 0.000 0.243 115 R C 2.048 178.316 176.300 -0.053 0.000 1.145 115 R CA 1.639 57.611 56.100 -0.213 0.000 0.976 115 R CB -0.376 29.952 30.300 0.046 0.000 0.866 115 R HN 0.408 nan 8.270 nan 0.000 0.449 116 I N -0.210 120.355 120.570 -0.008 0.000 2.233 116 I HA -0.100 4.099 4.170 0.049 0.000 0.243 116 I C 2.537 178.740 176.117 0.142 0.000 1.093 116 I CA 1.519 62.852 61.300 0.055 0.000 1.380 116 I CB -1.782 36.211 38.000 -0.013 0.000 1.067 116 I HN 0.228 nan 8.210 nan 0.000 0.413 117 G N 0.102 108.930 108.800 0.047 0.000 2.442 117 G HA2 -0.295 3.694 3.960 0.049 0.000 0.219 117 G HA3 -0.295 3.694 3.960 0.049 0.000 0.219 117 G C 1.714 176.671 174.900 0.096 0.000 1.141 117 G CA 0.895 46.039 45.100 0.072 0.000 0.763 117 G HN 0.473 nan 8.290 nan 0.000 0.554 118 H N -1.286 117.679 119.070 -0.176 0.000 2.389 118 H HA -0.124 4.461 4.556 0.049 0.000 0.299 118 H C 2.264 177.639 175.328 0.079 0.000 1.081 118 H CA 1.566 57.517 56.048 -0.161 0.000 1.345 118 H CB -0.093 29.330 29.762 -0.565 0.000 1.393 118 H HN 0.533 nan 8.280 nan 0.000 0.520 119 W N 1.587 122.861 121.300 -0.042 0.000 2.418 119 W HA -0.102 4.586 4.660 0.046 0.000 0.292 119 W C 2.032 178.538 176.519 -0.021 0.000 1.213 119 W CA 0.946 58.272 57.345 -0.031 0.000 1.283 119 W CB -0.494 28.969 29.460 0.005 0.000 1.119 119 W HN 0.070 nan 8.180 nan 0.000 0.542 120 L N -0.185 121.070 121.223 0.053 0.000 1.989 120 L HA -0.278 4.091 4.340 0.049 0.000 0.211 120 L C 2.572 179.335 176.870 -0.179 0.000 1.071 120 L CA 1.802 56.549 54.840 -0.155 0.000 0.749 120 L CB -1.420 40.687 42.059 0.081 0.000 0.890 120 L HN 0.238 nan 8.230 nan 0.000 0.431 121 W N 1.075 122.249 121.300 -0.210 0.000 2.305 121 W HA -0.293 4.398 4.660 0.052 0.000 0.308 121 W C 2.283 178.650 176.519 -0.254 0.000 1.226 121 W CA 2.057 59.286 57.345 -0.192 0.000 1.253 121 W CB 0.002 29.373 29.460 -0.150 0.000 1.146 121 W HN 0.214 nan 8.180 nan 0.000 0.507 122 A N -0.467 122.268 122.820 -0.141 0.000 2.169 122 A HA -0.096 4.253 4.320 0.049 0.000 0.212 122 A C 1.721 179.097 177.584 -0.347 0.000 1.153 122 A CA 0.714 52.619 52.037 -0.221 0.000 0.756 122 A CB -0.417 18.448 19.000 -0.226 0.000 0.813 122 A HN 0.313 nan 8.150 nan 0.000 0.471 123 Q N -0.922 118.578 119.800 -0.499 0.000 2.360 123 Q HA 0.022 4.391 4.340 0.049 0.000 0.202 123 Q C -0.240 175.540 176.000 -0.367 0.000 0.915 123 Q CA 0.570 56.065 55.803 -0.514 0.000 0.943 123 Q CB 0.317 28.564 28.738 -0.819 0.000 1.064 123 Q HN 0.604 nan 8.270 nan 0.000 0.511 124 D N 0.773 120.955 120.400 -0.363 0.000 3.077 124 D HA -0.157 4.512 4.640 0.049 0.000 0.212 124 D C -0.495 175.615 176.300 -0.317 0.000 1.125 124 D CA 0.594 54.380 54.000 -0.356 0.000 0.970 124 D CB -0.596 40.043 40.800 -0.268 0.000 1.110 124 D HN 0.312 nan 8.370 nan 0.000 0.419 125 R N 0.764 121.088 120.500 -0.293 0.000 4.390 125 R HA 0.201 4.570 4.340 0.049 0.000 0.229 125 R C 1.506 177.703 176.300 -0.172 0.000 1.674 125 R CA -0.186 55.792 56.100 -0.203 0.000 1.526 125 R CB 0.247 30.449 30.300 -0.163 0.000 1.418 125 R HN 0.152 nan 8.270 nan 0.000 0.790 126 K N 0.918 121.152 120.400 -0.276 0.000 2.155 126 K HA -0.073 4.277 4.320 0.049 0.000 0.203 126 K C 2.051 178.612 176.600 -0.065 0.000 1.052 126 K CA 1.223 57.330 56.287 -0.301 0.000 0.948 126 K CB 0.081 32.161 32.500 -0.700 0.000 0.728 126 K HN 0.314 nan 8.250 nan 0.000 0.448 127 A N 1.478 124.256 122.820 -0.070 0.000 1.902 127 A HA -0.166 4.183 4.320 0.049 0.000 0.217 127 A C 2.086 179.704 177.584 0.056 0.000 1.181 127 A CA 1.215 53.248 52.037 -0.006 0.000 0.623 127 A CB -0.449 18.528 19.000 -0.039 0.000 0.818 127 A HN 0.212 nan 8.150 nan 0.000 0.443 128 L N -0.464 120.784 121.223 0.042 0.000 2.072 128 L HA 0.041 4.410 4.340 0.049 0.000 0.205 128 L C 2.694 179.669 176.870 0.175 0.000 1.079 128 L CA 2.021 56.924 54.840 0.105 0.000 0.752 128 L CB -0.859 41.235 42.059 0.058 0.000 0.906 128 L HN 0.337 nan 8.230 nan 0.000 0.436 129 A N -0.193 122.714 122.820 0.145 0.000 1.877 129 A HA -0.178 4.172 4.320 0.049 0.000 0.216 129 A C 2.155 179.818 177.584 0.132 0.000 1.186 129 A CA 1.866 54.003 52.037 0.167 0.000 0.620 129 A CB -0.795 18.370 19.000 0.275 0.000 0.822 129 A HN 0.404 nan 8.150 nan 0.000 0.443 130 I N -1.212 119.458 120.570 0.166 0.000 2.264 130 I HA -0.253 3.946 4.170 0.049 0.000 0.248 130 I C 2.388 178.555 176.117 0.084 0.000 1.111 130 I CA 1.766 63.128 61.300 0.103 0.000 1.382 130 I CB -1.411 36.673 38.000 0.141 0.000 1.060 130 I HN 0.624 nan 8.210 nan 0.000 0.418 131 Y N 1.787 122.093 120.300 0.010 0.000 2.133 131 Y HA -0.174 4.410 4.550 0.057 0.000 0.287 131 Y C 2.501 178.389 175.900 -0.020 0.000 1.134 131 Y CA 1.577 59.674 58.100 -0.006 0.000 1.133 131 Y CB -0.476 37.979 38.460 -0.009 0.000 0.987 131 Y HN -0.024 nan 8.280 nan 0.000 0.502 132 L N 0.604 121.738 121.223 -0.148 0.000 2.042 132 L HA -0.292 4.077 4.340 0.049 0.000 0.210 132 L C 2.703 179.440 176.870 -0.222 0.000 1.076 132 L CA 2.113 56.807 54.840 -0.243 0.000 0.749 132 L CB -1.017 41.018 42.059 -0.040 0.000 0.893 132 L HN 0.409 nan 8.230 nan 0.000 0.432 133 Q N 0.648 120.373 119.800 -0.125 0.000 2.077 133 Q HA -0.247 4.123 4.340 0.049 0.000 0.206 133 Q C 1.745 177.668 176.000 -0.129 0.000 0.989 133 Q CA 2.035 57.775 55.803 -0.104 0.000 0.853 133 Q CB -0.075 28.600 28.738 -0.106 0.000 0.907 133 Q HN 0.551 nan 8.270 nan 0.000 0.418 134 N N -0.252 118.359 118.700 -0.150 0.000 2.463 134 N HA -0.109 4.661 4.740 0.049 0.000 0.181 134 N C 1.620 177.016 175.510 -0.190 0.000 1.078 134 N CA 0.758 53.731 53.050 -0.128 0.000 0.902 134 N CB 0.137 38.578 38.487 -0.077 0.000 0.970 134 N HN 0.318 nan 8.380 nan 0.000 0.451 135 Q N 1.196 120.807 119.800 -0.315 0.000 2.096 135 Q HA 0.037 4.406 4.340 0.049 0.000 0.197 135 Q C 1.884 177.685 176.000 -0.332 0.000 0.964 135 Q CA 1.059 56.647 55.803 -0.358 0.000 0.838 135 Q CB -0.237 28.171 28.738 -0.549 0.000 0.906 135 Q HN -0.016 nan 8.270 nan 0.000 0.444 136 V N 0.556 120.272 119.914 -0.330 0.000 2.469 136 V HA -0.231 3.918 4.120 0.049 0.000 0.251 136 V C 2.356 178.314 176.094 -0.227 0.000 1.064 136 V CA 1.885 63.956 62.300 -0.381 0.000 1.066 136 V CB -0.837 30.858 31.823 -0.214 0.000 0.667 136 V HN 0.499 nan 8.190 nan 0.000 0.461 137 S N -0.658 114.966 115.700 -0.127 0.000 2.387 137 S HA -0.116 4.384 4.470 0.049 0.000 0.226 137 S C 1.921 176.504 174.600 -0.028 0.000 1.026 137 S CA 1.620 59.795 58.200 -0.041 0.000 0.972 137 S CB -0.010 63.173 63.200 -0.028 0.000 0.814 137 S HN 0.329 nan 8.310 nan 0.000 0.477 138 V N 1.673 121.544 119.914 -0.071 0.000 2.488 138 V HA 0.059 4.209 4.120 0.049 0.000 0.246 138 V C 2.790 178.878 176.094 -0.011 0.000 1.046 138 V CA 1.536 63.814 62.300 -0.036 0.000 1.053 138 V CB -0.925 30.867 31.823 -0.051 0.000 0.679 138 V HN 0.600 nan 8.190 nan 0.000 0.458 139 A N -0.916 121.856 122.820 -0.079 0.000 1.935 139 A HA 0.013 4.362 4.320 0.049 0.000 0.214 139 A C 1.767 179.565 177.584 0.357 0.000 1.178 139 A CA 1.293 53.328 52.037 -0.002 0.000 0.640 139 A CB -0.259 18.576 19.000 -0.275 0.000 0.825 139 A HN 0.486 nan 8.150 nan 0.000 0.447 140 F N -1.280 118.692 119.950 0.036 0.000 2.706 140 F HA 0.352 4.892 4.527 0.023 0.000 0.308 140 F C 1.829 177.658 175.800 0.049 0.000 1.095 140 F CA -0.420 57.615 58.000 0.058 0.000 1.244 140 F CB -0.640 38.405 39.000 0.075 0.000 1.063 140 F HN 0.336 nan 8.300 nan 0.000 0.582 141 G N 1.297 110.220 108.800 0.205 0.000 2.187 141 G HA2 -0.258 3.731 3.960 0.049 0.000 0.261 141 G HA3 -0.258 3.731 3.960 0.049 0.000 0.261 141 G C -0.059 174.913 174.900 0.121 0.000 1.000 141 G CA 0.454 45.630 45.100 0.127 0.000 0.718 141 G HN 0.184 nan 8.290 nan 0.000 0.519 142 V N 0.678 120.684 119.914 0.152 0.000 2.384 142 V HA 0.525 4.674 4.120 0.049 0.000 0.287 142 V C -0.440 175.696 176.094 0.069 0.000 1.020 142 V CA -0.716 61.655 62.300 0.118 0.000 0.850 142 V CB 1.900 33.825 31.823 0.170 0.000 0.987 142 V HN 0.285 nan 8.190 nan 0.000 0.436 143 D N 5.516 125.942 120.400 0.043 0.000 2.472 143 D HA 0.441 5.110 4.640 0.049 0.000 0.234 143 D C -0.639 175.670 176.300 0.014 0.000 1.088 143 D CA -0.161 53.853 54.000 0.024 0.000 0.882 143 D CB 0.767 41.582 40.800 0.024 0.000 1.037 143 D HN 0.424 nan 8.370 nan 0.000 0.520 144 I N 3.394 123.974 120.570 0.015 0.000 2.362 144 I HA 0.136 4.336 4.170 0.049 0.000 0.289 144 I C 0.364 176.508 176.117 0.045 0.000 0.994 144 I CA -0.969 60.335 61.300 0.008 0.000 1.158 144 I CB 1.636 39.627 38.000 -0.014 0.000 1.315 144 I HN 0.299 nan 8.210 nan 0.000 0.451 145 H N 8.937 127.962 119.070 -0.076 0.000 2.803 145 H HA 0.145 4.729 4.556 0.046 0.000 0.330 145 H C -1.709 173.566 175.328 -0.088 0.000 1.057 145 H CA -1.453 54.519 56.048 -0.126 0.000 1.458 145 H CB 1.745 31.372 29.762 -0.226 0.000 1.470 145 H HN 0.380 nan 8.280 nan 0.000 0.560 146 P HA -0.125 nan 4.420 nan 0.000 0.219 146 P C 0.922 178.163 177.300 -0.099 0.000 1.146 146 P CA 1.333 64.369 63.100 -0.107 0.000 0.808 146 P CB 0.088 31.676 31.700 -0.187 0.000 0.779 147 A N -0.184 122.401 122.820 -0.391 0.000 2.209 147 A HA 0.272 4.621 4.320 0.049 0.000 0.212 147 A C 1.400 178.978 177.584 -0.011 0.000 1.158 147 A CA 0.445 52.207 52.037 -0.458 0.000 0.742 147 A CB -1.052 17.503 19.000 -0.741 0.000 0.790 147 A HN 0.284 nan 8.150 nan 0.000 0.472 148 A N -0.180 122.683 122.820 0.072 0.000 2.507 148 A HA 0.434 4.784 4.320 0.049 0.000 0.235 148 A C 0.364 177.989 177.584 0.068 0.000 1.070 148 A CA 0.579 52.618 52.037 0.004 0.000 0.768 148 A CB -0.115 18.817 19.000 -0.113 0.000 1.011 148 A HN 0.279 nan 8.150 nan 0.000 0.502 149 T N 2.862 117.406 114.554 -0.018 0.000 2.874 149 T HA 0.509 4.889 4.350 0.049 0.000 0.321 149 T C -0.309 174.335 174.700 -0.092 0.000 1.075 149 T CA 0.214 62.302 62.100 -0.020 0.000 0.966 149 T CB -0.333 68.569 68.868 0.057 0.000 1.001 149 T HN 0.421 nan 8.240 nan 0.000 0.476 150 I N 2.285 122.774 120.570 -0.135 0.000 2.433 150 I HA 0.526 4.725 4.170 0.049 0.000 0.292 150 I C 1.152 177.247 176.117 -0.036 0.000 1.001 150 I CA -0.863 60.333 61.300 -0.173 0.000 1.119 150 I CB 1.845 39.562 38.000 -0.471 0.000 1.289 150 I HN 0.633 nan 8.210 nan 0.000 0.438 151 G N 4.176 112.962 108.800 -0.022 0.000 2.546 151 G HA2 0.462 4.451 3.960 0.049 0.000 0.239 151 G HA3 0.462 4.451 3.960 0.049 0.000 0.239 151 G C -0.382 174.546 174.900 0.046 0.000 1.476 151 G CA -0.219 44.900 45.100 0.031 0.000 1.064 151 G HN 0.827 nan 8.290 nan 0.000 0.561 152 C N -4.734 114.604 119.300 0.063 0.000 3.154 152 C HA 0.867 5.356 4.460 0.049 0.000 0.312 152 C C 0.981 175.998 174.990 0.045 0.000 1.349 152 C CA 0.167 59.219 59.018 0.057 0.000 1.518 152 C CB 0.917 28.698 27.740 0.067 0.000 1.934 152 C HN 2.417 nan 8.230 nan 0.000 0.462 153 G N 0.810 109.636 108.800 0.045 0.000 2.171 153 G HA2 -0.155 3.834 3.960 0.049 0.000 0.238 153 G HA3 -0.155 3.834 3.960 0.049 0.000 0.238 153 G C -0.501 174.421 174.900 0.038 0.000 1.039 153 G CA 0.374 45.499 45.100 0.041 0.000 0.759 153 G HN 1.013 nan 8.290 nan 0.000 0.501 154 I N 0.206 120.800 120.570 0.041 0.000 2.392 154 I HA 0.613 4.812 4.170 0.049 0.000 0.295 154 I C 0.492 176.636 176.117 0.045 0.000 0.985 154 I CA -0.789 60.527 61.300 0.027 0.000 1.221 154 I CB 1.783 39.783 38.000 -0.001 0.000 1.366 154 I HN 0.251 nan 8.210 nan 0.000 0.467 155 M N 7.407 127.025 119.600 0.029 0.000 2.243 155 M HA 0.491 5.000 4.480 0.049 0.000 0.324 155 M C -1.718 174.591 176.300 0.015 0.000 1.031 155 M CA -0.577 54.743 55.300 0.033 0.000 0.949 155 M CB 1.230 33.842 32.600 0.019 0.000 1.615 155 M HN 0.460 nan 8.290 nan 0.000 0.430 156 L N 4.460 125.695 121.223 0.021 0.000 2.371 156 L HA 0.358 4.727 4.340 0.049 0.000 0.262 156 L C -0.694 176.167 176.870 -0.014 0.000 1.054 156 L CA -0.749 54.097 54.840 0.009 0.000 0.924 156 L CB 0.529 42.598 42.059 0.018 0.000 1.295 156 L HN 0.651 nan 8.230 nan 0.000 0.441 157 D N 2.304 122.674 120.400 -0.050 0.000 2.383 157 D HA 0.089 4.759 4.640 0.049 0.000 0.252 157 D C 1.018 177.236 176.300 -0.136 0.000 1.166 157 D CA 0.722 54.613 54.000 -0.182 0.000 0.879 157 D CB 0.467 41.138 40.800 -0.215 0.000 1.164 157 D HN 0.443 nan 8.370 nan 0.000 0.462 158 H N 3.417 122.497 119.070 0.017 0.000 4.955 158 H HA -0.392 4.190 4.556 0.043 0.000 0.059 158 H C 1.415 176.752 175.328 0.015 0.000 0.580 158 H CA 2.436 58.492 56.048 0.013 0.000 0.969 158 H CB -1.585 28.186 29.762 0.016 0.000 0.469 158 H HN 0.693 nan 8.280 nan 0.000 0.792 159 A N -0.968 121.939 122.820 0.145 0.000 3.882 159 A HA -0.259 4.090 4.320 0.049 0.000 0.242 159 A C 1.035 178.673 177.584 0.090 0.000 0.824 159 A CA 2.032 54.121 52.037 0.088 0.000 1.520 159 A CB -2.400 16.638 19.000 0.063 0.000 0.993 159 A HN 0.793 nan 8.150 nan 0.000 0.728 160 T N 0.564 115.175 114.554 0.096 0.000 2.800 160 T HA 0.444 4.824 4.350 0.049 0.000 0.283 160 T C 1.756 176.497 174.700 0.068 0.000 0.999 160 T CA 2.006 64.155 62.100 0.082 0.000 1.176 160 T CB 0.341 69.249 68.868 0.067 0.000 0.973 160 T HN 2.358 nan 8.240 nan 0.000 0.519 161 G N 3.305 112.144 108.800 0.065 0.000 2.179 161 G HA2 -0.204 3.785 3.960 0.049 0.000 0.220 161 G HA3 -0.204 3.785 3.960 0.049 0.000 0.220 161 G C 0.223 175.150 174.900 0.044 0.000 0.990 161 G CA -0.548 44.582 45.100 0.050 0.000 0.646 161 G HN 0.736 nan 8.290 nan 0.000 0.517 162 I N 1.438 122.037 120.570 0.048 0.000 2.618 162 I HA 0.321 4.521 4.170 0.049 0.000 0.284 162 I C 0.382 176.515 176.117 0.026 0.000 1.146 162 I CA -0.051 61.269 61.300 0.033 0.000 1.425 162 I CB 1.237 39.255 38.000 0.029 0.000 1.383 162 I HN -0.102 nan 8.210 nan 0.000 0.562 163 V N 8.368 128.292 119.914 0.017 0.000 2.407 163 V HA 0.442 4.591 4.120 0.049 0.000 0.291 163 V C -0.061 176.030 176.094 -0.004 0.000 1.018 163 V CA -0.407 61.902 62.300 0.015 0.000 0.842 163 V CB 1.693 33.533 31.823 0.029 0.000 0.996 163 V HN 0.456 nan 8.190 nan 0.000 0.426 164 I N 4.168 124.718 120.570 -0.032 0.000 2.418 164 I HA 0.584 4.783 4.170 0.049 0.000 0.287 164 I C 0.876 176.918 176.117 -0.125 0.000 1.008 164 I CA -0.282 60.970 61.300 -0.079 0.000 1.104 164 I CB 1.917 39.837 38.000 -0.134 0.000 1.264 164 I HN 0.697 nan 8.210 nan 0.000 0.438 165 G N 3.345 112.004 108.800 -0.236 0.000 2.557 165 G HA2 0.149 4.138 3.960 0.049 0.000 0.292 165 G HA3 0.149 4.138 3.960 0.049 0.000 0.292 165 G C 0.616 174.957 174.900 -0.932 0.000 1.237 165 G CA -0.250 44.475 45.100 -0.626 0.000 0.978 165 G HN 0.768 nan 8.290 nan 0.000 0.498 166 E N -1.202 118.348 120.200 -1.084 0.000 2.049 166 E HA -0.216 4.163 4.350 0.049 0.000 0.198 166 E C 2.191 178.478 176.600 -0.522 0.000 1.007 166 E CA 1.981 57.824 56.400 -0.929 0.000 0.809 166 E CB -0.112 29.046 29.700 -0.903 0.000 0.749 166 E HN 0.507 nan 8.360 nan 0.000 0.450 167 T N -1.948 112.379 114.554 -0.378 0.000 3.163 167 T HA 0.505 4.884 4.350 0.049 0.000 0.252 167 T C 0.292 174.973 174.700 -0.032 0.000 1.056 167 T CA 0.033 62.099 62.100 -0.057 0.000 0.947 167 T CB 0.551 69.502 68.868 0.139 0.000 1.016 167 T HN 0.277 nan 8.240 nan 0.000 0.554 168 A N 1.056 123.791 122.820 -0.143 0.000 2.407 168 A HA 0.616 4.965 4.320 0.049 0.000 0.248 168 A C -0.051 177.496 177.584 -0.062 0.000 1.082 168 A CA -0.417 51.582 52.037 -0.063 0.000 0.785 168 A CB 0.438 19.371 19.000 -0.112 0.000 1.020 168 A HN 0.401 nan 8.150 nan 0.000 0.489 169 V N 2.424 122.314 119.914 -0.039 0.000 2.540 169 V HA 0.454 4.603 4.120 0.049 0.000 0.302 169 V C -0.583 175.478 176.094 -0.055 0.000 1.035 169 V CA -0.443 61.832 62.300 -0.042 0.000 0.873 169 V CB 1.754 33.567 31.823 -0.016 0.000 0.992 169 V HN 0.629 nan 8.190 nan 0.000 0.428 170 V N 4.726 124.595 119.914 -0.075 0.000 2.349 170 V HA 0.369 4.518 4.120 0.049 0.000 0.284 170 V C 0.278 176.342 176.094 -0.051 0.000 1.014 170 V CA -0.622 61.635 62.300 -0.071 0.000 0.826 170 V CB 1.378 33.140 31.823 -0.103 0.000 1.009 170 V HN 0.937 nan 8.190 nan 0.000 0.431 171 E N 2.697 122.879 120.200 -0.031 0.000 2.605 171 E HA 0.183 4.562 4.350 0.049 0.000 0.255 171 E C -0.071 176.525 176.600 -0.007 0.000 1.369 171 E CA -0.554 55.837 56.400 -0.014 0.000 1.017 171 E CB 0.481 30.174 29.700 -0.011 0.000 1.086 171 E HN 0.561 nan 8.360 nan 0.000 0.605 172 N N 1.722 120.427 118.700 0.009 0.000 2.416 172 N HA -0.042 4.727 4.740 0.049 0.000 0.246 172 N C -0.778 174.740 175.510 0.013 0.000 1.260 172 N CA 0.473 53.534 53.050 0.019 0.000 0.897 172 N CB 0.116 38.623 38.487 0.033 0.000 1.110 172 N HN 0.360 nan 8.380 nan 0.000 0.439 173 D N -0.596 119.816 120.400 0.019 0.000 2.746 173 D HA -0.142 4.527 4.640 0.049 0.000 0.241 173 D C -1.099 175.208 176.300 0.011 0.000 1.140 173 D CA 0.523 54.535 54.000 0.019 0.000 0.707 173 D CB -0.935 39.879 40.800 0.024 0.000 1.034 173 D HN 0.057 nan 8.370 nan 0.000 0.423 174 V N 0.280 120.196 119.914 0.004 0.000 2.715 174 V HA 0.619 4.768 4.120 0.049 0.000 0.310 174 V C 0.390 176.485 176.094 0.001 0.000 1.054 174 V CA -0.514 61.784 62.300 -0.003 0.000 0.928 174 V CB 2.455 34.267 31.823 -0.018 0.000 1.007 174 V HN 0.169 nan 8.190 nan 0.000 0.437 175 S N 4.535 120.237 115.700 0.003 0.000 2.502 175 S HA 0.761 5.261 4.470 0.049 0.000 0.304 175 S C -0.735 173.868 174.600 0.005 0.000 1.097 175 S CA -0.414 57.790 58.200 0.007 0.000 1.045 175 S CB 1.189 64.398 63.200 0.015 0.000 1.019 175 S HN 0.507 nan 8.310 nan 0.000 0.481 176 I N 3.216 123.789 120.570 0.004 0.000 2.619 176 I HA 0.386 4.585 4.170 0.049 0.000 0.292 176 I C -1.239 174.890 176.117 0.020 0.000 1.100 176 I CA -0.836 60.468 61.300 0.007 0.000 1.043 176 I CB 1.679 39.675 38.000 -0.007 0.000 1.239 176 I HN 0.304 nan 8.210 nan 0.000 0.420 177 L N 4.233 125.478 121.223 0.036 0.000 2.440 177 L HA 0.361 4.730 4.340 0.049 0.000 0.262 177 L C 0.279 177.193 176.870 0.073 0.000 1.072 177 L CA -0.431 54.449 54.840 0.066 0.000 0.798 177 L CB 0.578 42.688 42.059 0.087 0.000 1.307 177 L HN 0.558 nan 8.230 nan 0.000 0.475 178 Q N -0.361 119.506 119.800 0.112 0.000 2.414 178 Q HA -0.051 4.318 4.340 0.049 0.000 0.288 178 Q C 0.307 176.342 176.000 0.059 0.000 1.086 178 Q CA 0.659 56.519 55.803 0.094 0.000 0.943 178 Q CB -0.100 28.701 28.738 0.105 0.000 1.282 178 Q HN 0.617 nan 8.270 nan 0.000 0.438 179 S N -0.406 115.324 115.700 0.049 0.000 3.521 179 S HA -0.121 4.378 4.470 0.049 0.000 0.328 179 S C -0.209 174.407 174.600 0.028 0.000 1.165 179 S CA 0.683 58.904 58.200 0.036 0.000 0.941 179 S CB -1.131 62.088 63.200 0.031 0.000 0.951 179 S HN 0.504 nan 8.310 nan 0.000 0.539 180 V N 1.989 121.919 119.914 0.026 0.000 2.406 180 V HA 0.336 4.485 4.120 0.049 0.000 0.272 180 V C 0.769 176.870 176.094 0.011 0.000 1.043 180 V CA -0.120 62.188 62.300 0.015 0.000 0.915 180 V CB 1.655 33.484 31.823 0.010 0.000 0.988 180 V HN 0.365 nan 8.190 nan 0.000 0.466 181 T N 7.148 121.707 114.554 0.009 0.000 2.744 181 T HA 0.477 4.856 4.350 0.049 0.000 0.291 181 T C 0.137 174.844 174.700 0.011 0.000 0.957 181 T CA -0.177 61.931 62.100 0.013 0.000 1.002 181 T CB 0.380 69.258 68.868 0.016 0.000 0.919 181 T HN 0.410 nan 8.240 nan 0.000 0.468 182 L N 4.120 125.353 121.223 0.016 0.000 2.556 182 L HA 0.445 4.815 4.340 0.049 0.000 0.245 182 L C 1.130 178.065 176.870 0.108 0.000 1.174 182 L CA -0.629 54.228 54.840 0.029 0.000 1.117 182 L CB -0.033 42.024 42.059 -0.004 0.000 1.409 182 L HN 0.676 nan 8.230 nan 0.000 0.411 183 G N -0.219 108.643 108.800 0.102 0.000 2.613 183 G HA2 0.684 4.673 3.960 0.049 0.000 0.303 183 G HA3 0.684 4.673 3.960 0.049 0.000 0.303 183 G C -0.177 174.719 174.900 -0.006 0.000 1.312 183 G CA -0.279 44.916 45.100 0.159 0.000 1.036 183 G HN 0.374 nan 8.290 nan 0.000 0.513 184 G N -2.120 106.548 108.800 -0.221 0.000 2.705 184 G HA2 0.588 4.577 3.960 0.049 0.000 0.299 184 G HA3 0.588 4.577 3.960 0.049 0.000 0.299 184 G C -0.910 173.845 174.900 -0.243 0.000 1.315 184 G CA -0.214 44.547 45.100 -0.565 0.000 1.045 184 G HN 0.784 nan 8.290 nan 0.000 0.517 185 T N -2.111 112.312 114.554 -0.220 0.000 2.900 185 T HA 0.662 5.042 4.350 0.049 0.000 0.303 185 T C 0.062 174.703 174.700 -0.099 0.000 1.142 185 T CA 1.291 63.319 62.100 -0.119 0.000 1.007 185 T CB 0.973 69.786 68.868 -0.093 0.000 1.156 185 T HN 2.442 nan 8.240 nan 0.000 0.490 186 G N 2.476 111.239 108.800 -0.061 0.000 2.795 186 G HA2 -0.108 3.881 3.960 0.049 0.000 0.664 186 G HA3 -0.108 3.881 3.960 0.049 0.000 0.664 186 G C 0.022 174.902 174.900 -0.033 0.000 1.381 186 G CA 0.222 45.297 45.100 -0.043 0.000 0.853 186 G HN 1.094 nan 8.290 nan 0.000 0.545 187 K N -1.184 119.205 120.400 -0.019 0.000 2.399 187 K HA 0.429 4.778 4.320 0.049 0.000 0.204 187 K C 0.827 177.426 176.600 -0.001 0.000 1.023 187 K CA 0.565 56.847 56.287 -0.007 0.000 1.127 187 K CB 0.560 33.059 32.500 -0.001 0.000 0.856 187 K HN 1.061 nan 8.250 nan 0.000 0.514 188 T N -1.584 112.965 114.554 -0.008 0.000 2.908 188 T HA 0.408 4.787 4.350 0.049 0.000 0.290 188 T C 0.009 174.710 174.700 0.002 0.000 1.034 188 T CA -0.714 61.386 62.100 0.000 0.000 1.010 188 T CB 1.759 70.626 68.868 -0.002 0.000 1.068 188 T HN 0.135 nan 8.240 nan 0.000 0.481 189 S N 0.964 116.673 115.700 0.016 0.000 2.606 189 S HA 0.647 5.146 4.470 0.049 0.000 0.257 189 S C 0.938 175.548 174.600 0.016 0.000 1.327 189 S CA 0.011 58.226 58.200 0.025 0.000 0.984 189 S CB -0.342 62.881 63.200 0.038 0.000 0.941 189 S HN 1.965 nan 8.310 nan 0.000 0.576 190 G N 0.260 109.074 108.800 0.025 0.000 2.619 190 G HA2 -0.024 3.966 3.960 0.049 0.000 0.686 190 G HA3 -0.024 3.966 3.960 0.049 0.000 0.686 190 G C -1.435 173.475 174.900 0.018 0.000 1.256 190 G CA -0.948 44.163 45.100 0.019 0.000 0.826 190 G HN 0.688 nan 8.290 nan 0.000 0.619 191 D N 0.627 121.038 120.400 0.018 0.000 2.520 191 D HA 0.330 4.999 4.640 0.049 0.000 0.243 191 D C 1.633 177.924 176.300 -0.016 0.000 1.160 191 D CA 0.968 54.981 54.000 0.021 0.000 0.877 191 D CB 0.240 41.049 40.800 0.015 0.000 1.150 191 D HN 0.726 nan 8.370 nan 0.000 0.494 192 R N 0.653 121.129 120.500 -0.040 0.000 2.433 192 R HA 0.136 4.506 4.340 0.049 0.000 0.322 192 R C -0.499 175.598 176.300 -0.339 0.000 0.808 192 R CA -0.485 55.507 56.100 -0.181 0.000 1.046 192 R CB -0.063 30.095 30.300 -0.237 0.000 1.740 192 R HN 0.273 nan 8.270 nan 0.000 0.490 193 H N 0.912 119.954 119.070 -0.046 0.000 2.670 193 H HA 0.543 5.127 4.556 0.047 0.000 0.361 193 H C -2.708 172.594 175.328 -0.044 0.000 1.169 193 H CA -2.060 53.958 56.048 -0.049 0.000 1.198 193 H CB 1.780 31.504 29.762 -0.064 0.000 1.700 193 H HN -0.112 nan 8.280 nan 0.000 0.542 194 P HA 0.168 nan 4.420 nan 0.000 0.274 194 P C -1.033 176.274 177.300 0.011 0.000 1.237 194 P CA -0.500 62.612 63.100 0.021 0.000 0.793 194 P CB 0.744 32.447 31.700 0.004 0.000 0.977 195 K N 1.978 122.374 120.400 -0.007 0.000 2.449 195 K HA 0.411 4.760 4.320 0.049 0.000 0.257 195 K C -0.730 175.854 176.600 -0.026 0.000 0.989 195 K CA -0.422 55.856 56.287 -0.015 0.000 0.916 195 K CB 0.794 33.287 32.500 -0.011 0.000 1.136 195 K HN 0.297 nan 8.250 nan 0.000 0.439 196 I N 4.272 124.823 120.570 -0.032 0.000 2.297 196 I HA 0.272 4.472 4.170 0.049 0.000 0.291 196 I C 0.506 176.600 176.117 -0.038 0.000 1.033 196 I CA -0.631 60.646 61.300 -0.039 0.000 1.253 196 I CB 0.373 38.348 38.000 -0.041 0.000 1.396 196 I HN 0.404 nan 8.210 nan 0.000 0.476 197 R N 4.138 124.612 120.500 -0.043 0.000 2.546 197 R HA 0.329 4.698 4.340 0.049 0.000 0.266 197 R C 0.187 176.463 176.300 -0.040 0.000 1.086 197 R CA -0.866 55.209 56.100 -0.040 0.000 1.160 197 R CB 0.592 30.861 30.300 -0.052 0.000 1.138 197 R HN 0.493 nan 8.270 nan 0.000 0.567 198 E N 0.277 120.460 120.200 -0.028 0.000 2.608 198 E HA 0.042 4.421 4.350 0.049 0.000 0.259 198 E C 0.617 177.202 176.600 -0.024 0.000 0.951 198 E CA 1.241 57.631 56.400 -0.016 0.000 0.945 198 E CB 0.137 29.837 29.700 -0.000 0.000 0.916 198 E HN 0.812 nan 8.360 nan 0.000 0.477 199 G N 1.747 110.541 108.800 -0.009 0.000 2.175 199 G HA2 -0.264 3.726 3.960 0.049 0.000 0.244 199 G HA3 -0.264 3.726 3.960 0.049 0.000 0.244 199 G C 0.302 175.197 174.900 -0.009 0.000 0.982 199 G CA 0.042 45.143 45.100 0.000 0.000 0.641 199 G HN 0.413 nan 8.290 nan 0.000 0.527 200 V N 1.635 121.535 119.914 -0.023 0.000 2.775 200 V HA 0.688 4.837 4.120 0.049 0.000 0.299 200 V C 0.668 176.758 176.094 -0.007 0.000 1.062 200 V CA 0.781 63.066 62.300 -0.025 0.000 1.063 200 V CB 1.446 33.246 31.823 -0.038 0.000 0.994 200 V HN 0.718 nan 8.190 nan 0.000 0.483 201 M N 4.892 124.492 119.600 0.000 0.000 2.395 201 M HA 0.723 5.232 4.480 0.049 0.000 0.307 201 M C -1.416 174.889 176.300 0.008 0.000 1.091 201 M CA -0.231 55.076 55.300 0.011 0.000 0.919 201 M CB 2.123 34.740 32.600 0.029 0.000 1.662 201 M HN 0.340 nan 8.290 nan 0.000 0.440 202 I N 2.744 123.319 120.570 0.009 0.000 2.389 202 I HA 0.584 4.783 4.170 0.049 0.000 0.288 202 I C 0.462 176.594 176.117 0.025 0.000 0.999 202 I CA -0.854 60.449 61.300 0.004 0.000 1.129 202 I CB 1.646 39.642 38.000 -0.007 0.000 1.288 202 I HN 1.023 nan 8.210 nan 0.000 0.444 203 G N 3.935 112.757 108.800 0.036 0.000 2.539 203 G HA2 0.464 4.453 3.960 0.049 0.000 0.258 203 G HA3 0.464 4.453 3.960 0.049 0.000 0.258 203 G C 0.325 175.260 174.900 0.058 0.000 1.202 203 G CA -0.409 44.731 45.100 0.065 0.000 0.851 203 G HN 0.861 nan 8.290 nan 0.000 0.556 204 A N -0.245 122.619 122.820 0.073 0.000 2.600 204 A HA 0.434 4.784 4.320 0.049 0.000 0.244 204 A C 1.810 179.423 177.584 0.049 0.000 1.016 204 A CA 1.565 53.640 52.037 0.065 0.000 0.778 204 A CB -0.616 18.424 19.000 0.067 0.000 0.920 204 A HN 2.717 nan 8.150 nan 0.000 0.513 205 G N 0.905 109.727 108.800 0.037 0.000 2.184 205 G HA2 0.127 4.117 3.960 0.049 0.000 0.264 205 G HA3 0.127 4.117 3.960 0.049 0.000 0.264 205 G C 0.645 175.553 174.900 0.014 0.000 0.975 205 G CA 0.704 45.820 45.100 0.026 0.000 0.642 205 G HN 2.392 nan 8.290 nan 0.000 0.536 206 A N 0.161 122.985 122.820 0.007 0.000 2.511 206 A HA 0.542 4.892 4.320 0.049 0.000 0.242 206 A C 0.543 178.120 177.584 -0.012 0.000 1.069 206 A CA 0.443 52.472 52.037 -0.013 0.000 0.763 206 A CB 0.353 19.338 19.000 -0.025 0.000 1.001 206 A HN 0.264 nan 8.150 nan 0.000 0.498 207 K N 3.369 123.757 120.400 -0.020 0.000 2.449 207 K HA 0.425 4.774 4.320 0.049 0.000 0.257 207 K C -1.147 175.439 176.600 -0.024 0.000 0.989 207 K CA 0.081 56.359 56.287 -0.015 0.000 0.916 207 K CB 1.313 33.806 32.500 -0.012 0.000 1.136 207 K HN 0.624 nan 8.250 nan 0.000 0.439 208 I N 4.995 125.553 120.570 -0.020 0.000 2.328 208 I HA 0.319 4.518 4.170 0.049 0.000 0.287 208 I C -0.128 175.977 176.117 -0.020 0.000 1.012 208 I CA -0.701 60.584 61.300 -0.025 0.000 1.195 208 I CB 0.636 38.621 38.000 -0.025 0.000 1.350 208 I HN 0.254 nan 8.210 nan 0.000 0.464 209 L N 5.739 126.943 121.223 -0.031 0.000 2.334 209 L HA 0.867 5.236 4.340 0.049 0.000 0.273 209 L C 0.655 177.490 176.870 -0.058 0.000 1.013 209 L CA -0.576 54.238 54.840 -0.044 0.000 0.816 209 L CB 1.715 43.747 42.059 -0.044 0.000 1.278 209 L HN 0.845 nan 8.230 nan 0.000 0.431 210 G N 2.114 110.858 108.800 -0.092 0.000 2.728 210 G HA2 -0.275 3.714 3.960 0.049 0.000 0.294 210 G HA3 -0.275 3.714 3.960 0.049 0.000 0.294 210 G C -0.554 174.300 174.900 -0.076 0.000 1.342 210 G CA -0.337 44.703 45.100 -0.100 0.000 0.866 210 G HN 0.805 nan 8.290 nan 0.000 0.534 211 N N 0.686 119.348 118.700 -0.063 0.000 3.188 211 N HA 0.437 5.206 4.740 0.049 0.000 0.279 211 N C 0.465 175.959 175.510 -0.027 0.000 1.213 211 N CA 0.009 53.037 53.050 -0.035 0.000 1.138 211 N CB -0.637 37.831 38.487 -0.030 0.000 1.417 211 N HN 0.907 nan 8.380 nan 0.000 0.526 212 I N -2.287 118.268 120.570 -0.026 0.000 2.797 212 I HA 0.611 4.810 4.170 0.049 0.000 0.307 212 I C -0.302 175.800 176.117 -0.024 0.000 1.033 212 I CA -1.095 60.189 61.300 -0.027 0.000 1.071 212 I CB 2.036 40.017 38.000 -0.032 0.000 1.255 212 I HN 0.135 nan 8.210 nan 0.000 0.445 213 E N 3.161 123.345 120.200 -0.027 0.000 2.191 213 E HA 0.510 4.889 4.350 0.049 0.000 0.278 213 E C -1.601 174.976 176.600 -0.039 0.000 0.972 213 E CA -0.783 55.599 56.400 -0.030 0.000 0.804 213 E CB 2.057 31.740 29.700 -0.028 0.000 1.110 213 E HN 0.576 nan 8.360 nan 0.000 0.394 214 V N 4.518 124.405 119.914 -0.045 0.000 2.328 214 V HA 0.386 4.535 4.120 0.049 0.000 0.278 214 V C 0.828 176.880 176.094 -0.069 0.000 1.021 214 V CA -0.437 61.829 62.300 -0.057 0.000 0.838 214 V CB 0.986 32.776 31.823 -0.055 0.000 0.999 214 V HN 0.821 nan 8.190 nan 0.000 0.447 215 G N 4.193 112.943 108.800 -0.084 0.000 2.667 215 G HA2 0.248 4.237 3.960 0.049 0.000 0.250 215 G HA3 0.248 4.237 3.960 0.049 0.000 0.250 215 G C 0.088 174.886 174.900 -0.169 0.000 1.212 215 G CA -0.642 44.392 45.100 -0.111 0.000 0.874 215 G HN 0.711 nan 8.290 nan 0.000 0.561 216 R N -0.248 120.125 120.500 -0.212 0.000 2.504 216 R HA 0.299 4.668 4.340 0.049 0.000 0.291 216 R C 1.371 177.359 176.300 -0.520 0.000 0.974 216 R CA 1.267 57.202 56.100 -0.275 0.000 1.077 216 R CB 0.151 30.324 30.300 -0.212 0.000 0.926 216 R HN 1.124 nan 8.270 nan 0.000 0.407 217 G N 1.389 110.030 108.800 -0.265 0.000 2.160 217 G HA2 -0.313 3.676 3.960 0.049 0.000 0.251 217 G HA3 -0.313 3.676 3.960 0.049 0.000 0.251 217 G C 0.214 175.052 174.900 -0.104 0.000 1.008 217 G CA 0.122 45.133 45.100 -0.149 0.000 0.724 217 G HN 0.846 nan 8.290 nan 0.000 0.514 218 A N -0.600 122.142 122.820 -0.130 0.000 2.272 218 A HA 0.817 5.166 4.320 0.049 0.000 0.275 218 A C 0.443 178.003 177.584 -0.039 0.000 1.096 218 A CA 0.573 52.563 52.037 -0.079 0.000 0.822 218 A CB 0.813 19.755 19.000 -0.096 0.000 1.088 218 A HN 1.000 nan 8.150 nan 0.000 0.495 219 K N 0.224 120.604 120.400 -0.034 0.000 2.443 219 K HA 0.599 4.949 4.320 0.049 0.000 0.252 219 K C -1.973 174.595 176.600 -0.054 0.000 0.933 219 K CA -0.506 55.770 56.287 -0.018 0.000 0.792 219 K CB 1.082 33.596 32.500 0.023 0.000 1.185 219 K HN 0.428 nan 8.250 nan 0.000 0.425 220 I N 3.131 123.669 120.570 -0.054 0.000 2.362 220 I HA 0.321 4.520 4.170 0.049 0.000 0.289 220 I C 0.642 176.698 176.117 -0.102 0.000 0.994 220 I CA -0.202 61.037 61.300 -0.102 0.000 1.158 220 I CB 1.702 39.651 38.000 -0.085 0.000 1.315 220 I HN 0.739 nan 8.210 nan 0.000 0.451 221 G N 4.306 112.952 108.800 -0.257 0.000 2.544 221 G HA2 0.477 4.466 3.960 0.049 0.000 0.242 221 G HA3 0.477 4.466 3.960 0.049 0.000 0.242 221 G C 0.173 175.024 174.900 -0.082 0.000 1.247 221 G CA -0.347 44.602 45.100 -0.251 0.000 0.840 221 G HN 0.922 nan 8.290 nan 0.000 0.578 222 A N 0.188 123.107 122.820 0.166 0.000 2.609 222 A HA 0.463 4.812 4.320 0.049 0.000 0.232 222 A C 1.803 179.438 177.584 0.086 0.000 1.041 222 A CA 1.421 53.541 52.037 0.138 0.000 0.753 222 A CB -0.434 18.681 19.000 0.192 0.000 0.966 222 A HN 2.698 nan 8.150 nan 0.000 0.510 223 G N 1.535 110.360 108.800 0.042 0.000 2.155 223 G HA2 -0.201 3.789 3.960 0.049 0.000 0.257 223 G HA3 -0.201 3.789 3.960 0.049 0.000 0.257 223 G C 0.405 175.292 174.900 -0.021 0.000 0.983 223 G CA 0.558 45.674 45.100 0.027 0.000 0.676 223 G HN 1.275 nan 8.290 nan 0.000 0.528 224 S N -0.975 114.683 115.700 -0.070 0.000 2.585 224 S HA 0.607 5.106 4.470 0.049 0.000 0.277 224 S C 0.223 174.777 174.600 -0.077 0.000 1.241 224 S CA -0.454 57.676 58.200 -0.117 0.000 1.041 224 S CB 2.365 65.435 63.200 -0.217 0.000 0.987 224 S HN 0.609 nan 8.310 nan 0.000 0.512 225 V N 3.806 123.677 119.914 -0.071 0.000 2.304 225 V HA 0.273 4.422 4.120 0.049 0.000 0.278 225 V C -0.484 175.575 176.094 -0.057 0.000 1.018 225 V CA -0.618 61.651 62.300 -0.051 0.000 0.814 225 V CB 1.153 32.954 31.823 -0.036 0.000 1.021 225 V HN 0.685 nan 8.190 nan 0.000 0.440 226 V N 6.810 126.691 119.914 -0.056 0.000 2.385 226 V HA 0.322 4.471 4.120 0.049 0.000 0.269 226 V C 0.758 176.824 176.094 -0.047 0.000 1.043 226 V CA -0.065 62.200 62.300 -0.058 0.000 0.906 226 V CB 1.418 33.205 31.823 -0.061 0.000 0.995 226 V HN 0.725 nan 8.190 nan 0.000 0.467 227 L N 3.727 124.923 121.223 -0.045 0.000 2.766 227 L HA 0.408 4.777 4.340 0.049 0.000 0.242 227 L C 0.544 177.391 176.870 -0.038 0.000 1.136 227 L CA 0.406 55.222 54.840 -0.040 0.000 0.933 227 L CB 0.508 42.545 42.059 -0.036 0.000 1.241 227 L HN 0.664 nan 8.230 nan 0.000 0.522 228 Q N -0.854 118.922 119.800 -0.040 0.000 2.462 228 Q HA 0.366 4.735 4.340 0.049 0.000 0.285 228 Q C -0.759 175.218 176.000 -0.039 0.000 1.035 228 Q CA -0.455 55.326 55.803 -0.037 0.000 0.799 228 Q CB 2.778 31.495 28.738 -0.035 0.000 1.452 228 Q HN -0.020 nan 8.270 nan 0.000 0.404 229 S N 0.719 116.398 115.700 -0.035 0.000 2.549 229 S HA 0.160 4.659 4.470 0.049 0.000 0.286 229 S C -0.465 174.110 174.600 -0.042 0.000 1.314 229 S CA -0.375 57.803 58.200 -0.037 0.000 1.062 229 S CB 0.378 63.560 63.200 -0.031 0.000 0.865 229 S HN 0.346 nan 8.310 nan 0.000 0.498 230 V N 6.205 126.090 119.914 -0.049 0.000 2.370 230 V HA 0.305 4.455 4.120 0.049 0.000 0.279 230 V C -2.168 173.892 176.094 -0.056 0.000 1.029 230 V CA -2.134 60.132 62.300 -0.057 0.000 0.870 230 V CB 0.831 32.613 31.823 -0.067 0.000 0.984 230 V HN 0.625 nan 8.190 nan 0.000 0.451 231 P HA 0.199 nan 4.420 nan 0.000 0.269 231 P C -0.063 177.198 177.300 -0.065 0.000 1.215 231 P CA -0.063 63.012 63.100 -0.043 0.000 0.780 231 P CB 0.493 32.178 31.700 -0.024 0.000 0.898 232 A N 2.866 125.636 122.820 -0.083 0.000 2.587 232 A HA -0.045 4.304 4.320 0.049 0.000 0.233 232 A C 0.506 178.018 177.584 -0.119 0.000 1.049 232 A CA 0.441 52.358 52.037 -0.200 0.000 0.754 232 A CB -0.996 17.887 19.000 -0.196 0.000 0.977 232 A HN 0.820 nan 8.150 nan 0.000 0.509 233 H N -0.646 118.413 119.070 -0.018 0.000 2.820 233 H HA -0.161 4.425 4.556 0.049 0.000 0.295 233 H C 0.571 175.876 175.328 -0.038 0.000 1.187 233 H CA 1.459 57.497 56.048 -0.018 0.000 1.144 233 H CB -2.429 27.329 29.762 -0.007 0.000 1.354 233 H HN 1.204 nan 8.280 nan 0.000 0.395 234 T N -2.942 111.611 114.554 -0.002 0.000 2.926 234 T HA 0.657 5.036 4.350 0.049 0.000 0.289 234 T C 0.294 174.948 174.700 -0.077 0.000 1.054 234 T CA -0.557 61.512 62.100 -0.052 0.000 1.015 234 T CB 3.251 72.081 68.868 -0.063 0.000 1.167 234 T HN 0.103 nan 8.240 nan 0.000 0.526 235 T N 1.451 115.931 114.554 -0.123 0.000 2.807 235 T HA 0.747 5.126 4.350 0.049 0.000 0.279 235 T C -0.569 174.049 174.700 -0.137 0.000 0.993 235 T CA -0.576 61.456 62.100 -0.113 0.000 0.970 235 T CB 1.080 69.885 68.868 -0.106 0.000 0.950 235 T HN 1.051 nan 8.240 nan 0.000 0.441 236 A N 2.223 124.953 122.820 -0.150 0.000 2.355 236 A HA 0.985 5.334 4.320 0.049 0.000 0.317 236 A C -0.533 176.880 177.584 -0.286 0.000 1.094 236 A CA -0.722 51.210 52.037 -0.175 0.000 0.764 236 A CB 1.208 20.128 19.000 -0.133 0.000 1.230 236 A HN 1.175 nan 8.150 nan 0.000 0.448 237 A N 0.837 123.457 122.820 -0.333 0.000 2.610 237 A HA 1.008 5.358 4.320 0.049 0.000 0.291 237 A C 0.139 177.526 177.584 -0.329 0.000 1.086 237 A CA 0.144 51.846 52.037 -0.559 0.000 0.677 237 A CB 0.724 18.991 19.000 -1.222 0.000 1.278 237 A HN 2.917 nan 8.150 nan 0.000 0.414 238 G N -1.778 106.844 108.800 -0.297 0.000 2.661 238 G HA2 0.375 4.364 3.960 0.049 0.000 0.685 238 G HA3 0.375 4.364 3.960 0.049 0.000 0.685 238 G C -0.929 173.917 174.900 -0.089 0.000 1.298 238 G CA -0.254 44.773 45.100 -0.121 0.000 0.855 238 G HN 1.856 nan 8.290 nan 0.000 0.560 239 V N 2.682 122.569 119.914 -0.045 0.000 2.327 239 V HA 0.478 4.627 4.120 0.049 0.000 0.272 239 V C -1.613 174.466 176.094 -0.025 0.000 1.019 239 V CA -0.859 61.421 62.300 -0.035 0.000 0.814 239 V CB 0.908 32.719 31.823 -0.019 0.000 1.040 239 V HN 0.834 nan 8.190 nan 0.000 0.440 240 P HA 0.554 nan 4.420 nan 0.000 0.278 240 P C -0.065 177.200 177.300 -0.057 0.000 1.238 240 P CA -0.218 62.857 63.100 -0.041 0.000 0.794 240 P CB 0.976 32.655 31.700 -0.034 0.000 0.955 241 A N 3.525 126.299 122.820 -0.077 0.000 2.531 241 A HA 0.289 4.639 4.320 0.049 0.000 0.236 241 A C 0.448 177.983 177.584 -0.082 0.000 1.062 241 A CA 0.063 52.037 52.037 -0.105 0.000 0.760 241 A CB -0.100 18.826 19.000 -0.123 0.000 0.995 241 A HN 0.575 nan 8.150 nan 0.000 0.501 242 R N 1.302 121.750 120.500 -0.086 0.000 2.930 242 R HA 0.530 4.899 4.340 0.049 0.000 0.257 242 R C -1.014 175.235 176.300 -0.085 0.000 1.107 242 R CA -1.180 54.880 56.100 -0.068 0.000 0.999 242 R CB 0.577 30.851 30.300 -0.043 0.000 1.209 242 R HN 0.509 nan 8.270 nan 0.000 0.486 243 I N 2.390 122.917 120.570 -0.072 0.000 2.598 243 I HA -0.018 4.181 4.170 0.049 0.000 0.284 243 I C 1.208 177.278 176.117 -0.079 0.000 1.140 243 I CA 0.173 61.421 61.300 -0.086 0.000 1.420 243 I CB 0.769 38.724 38.000 -0.075 0.000 1.387 243 I HN 0.590 nan 8.210 nan 0.000 0.553 244 V N 2.760 122.607 119.914 -0.110 0.000 3.337 244 V HA 0.797 4.946 4.120 0.049 0.000 0.307 244 V C 0.411 176.385 176.094 -0.201 0.000 1.505 244 V CA 0.333 62.592 62.300 -0.068 0.000 1.072 244 V CB 0.012 31.835 31.823 -0.000 0.000 0.929 244 V HN 0.972 nan 8.190 nan 0.000 0.455 245 G N 0.510 109.051 108.800 -0.431 0.000 2.333 245 G HA2 0.360 4.349 3.960 0.049 0.000 0.288 245 G HA3 0.360 4.349 3.960 0.049 0.000 0.288 245 G C -1.910 172.525 174.900 -0.775 0.000 1.286 245 G CA -0.751 43.652 45.100 -1.162 0.000 0.865 245 G HN 0.251 nan 8.290 nan 0.000 0.506 246 K N 0.371 120.241 120.400 -0.884 0.000 2.375 246 K HA 0.606 4.955 4.320 0.049 0.000 0.249 246 K C -2.844 173.729 176.600 -0.045 0.000 0.942 246 K CA -1.651 54.491 56.287 -0.242 0.000 0.806 246 K CB 2.646 35.117 32.500 -0.049 0.000 1.227 246 K HN 0.231 nan 8.250 nan 0.000 0.430 247 P HA 0.016 nan 4.420 nan 0.000 0.271 247 P C 0.078 177.460 177.300 0.137 0.000 1.233 247 P CA -0.182 62.980 63.100 0.104 0.000 0.789 247 P CB 0.567 32.323 31.700 0.094 0.000 0.951 248 E N -0.538 119.744 120.200 0.137 0.000 2.170 248 E HA -0.008 4.371 4.350 0.049 0.000 0.191 248 E C 0.642 177.292 176.600 0.085 0.000 0.981 248 E CA 0.802 57.273 56.400 0.119 0.000 0.830 248 E CB 0.021 29.782 29.700 0.103 0.000 0.775 248 E HN 0.516 nan 8.360 nan 0.000 0.470 249 S N 0.626 116.375 115.700 0.081 0.000 2.751 249 S HA 0.160 4.659 4.470 0.049 0.000 0.310 249 S C 0.274 174.925 174.600 0.085 0.000 1.128 249 S CA -0.422 57.817 58.200 0.066 0.000 0.931 249 S CB 1.610 64.845 63.200 0.057 0.000 1.177 249 S HN 0.012 nan 8.310 nan 0.000 0.530 250 D N -0.083 120.362 120.400 0.075 0.000 2.194 250 D HA 0.044 4.713 4.640 0.049 0.000 0.204 250 D C 0.159 176.566 176.300 0.179 0.000 0.964 250 D CA 0.645 54.718 54.000 0.122 0.000 0.846 250 D CB -0.101 40.730 40.800 0.052 0.000 0.962 250 D HN 0.444 nan 8.370 nan 0.000 0.490 251 K N 0.587 121.050 120.400 0.106 0.000 2.624 251 K HA 0.208 4.557 4.320 0.049 0.000 0.200 251 K C -2.280 174.356 176.600 0.061 0.000 1.036 251 K CA -1.608 54.726 56.287 0.079 0.000 1.029 251 K CB 2.198 34.735 32.500 0.061 0.000 1.317 251 K HN -0.078 nan 8.250 nan 0.000 0.555 252 P HA -0.241 nan 4.420 nan 0.000 0.218 252 P C 1.477 178.804 177.300 0.044 0.000 1.146 252 P CA 1.266 64.399 63.100 0.056 0.000 0.813 252 P CB 0.205 31.938 31.700 0.055 0.000 0.778 253 S N -0.264 115.456 115.700 0.033 0.000 2.387 253 S HA -0.197 4.302 4.470 0.049 0.000 0.230 253 S C 1.803 176.421 174.600 0.031 0.000 1.035 253 S CA 1.404 59.620 58.200 0.028 0.000 1.014 253 S CB -1.758 61.454 63.200 0.020 0.000 0.836 253 S HN 0.156 nan 8.310 nan 0.000 0.466 254 L N 0.739 121.982 121.223 0.035 0.000 2.313 254 L HA 0.081 4.450 4.340 0.049 0.000 0.214 254 L C 1.644 178.534 176.870 0.034 0.000 1.119 254 L CA 0.955 55.815 54.840 0.033 0.000 0.809 254 L CB -0.404 41.676 42.059 0.034 0.000 0.933 254 L HN 0.280 nan 8.230 nan 0.000 0.449 255 D N -1.247 119.176 120.400 0.039 0.000 2.455 255 D HA 0.072 4.742 4.640 0.049 0.000 0.228 255 D C 1.011 177.337 176.300 0.044 0.000 1.070 255 D CA 0.207 54.231 54.000 0.041 0.000 0.881 255 D CB 0.595 41.423 40.800 0.046 0.000 1.087 255 D HN 0.014 nan 8.370 nan 0.000 0.498 256 M N 1.217 120.846 119.600 0.048 0.000 2.751 256 M HA -0.181 4.328 4.480 0.049 0.000 0.199 256 M C -0.463 175.876 176.300 0.065 0.000 0.550 256 M CA 0.224 55.555 55.300 0.052 0.000 0.640 256 M CB -2.769 29.856 32.600 0.041 0.000 2.351 256 M HN 0.022 nan 8.290 nan 0.000 0.613 257 D N 1.609 122.055 120.400 0.076 0.000 2.346 257 D HA 0.193 4.862 4.640 0.049 0.000 0.260 257 D C 1.150 177.525 176.300 0.124 0.000 1.252 257 D CA 0.273 54.330 54.000 0.095 0.000 0.895 257 D CB 0.744 41.605 40.800 0.100 0.000 1.097 257 D HN 0.230 nan 8.370 nan 0.000 0.489 258 Q N 2.188 122.061 119.800 0.121 0.000 2.444 258 Q HA -0.060 4.310 4.340 0.049 0.000 0.206 258 Q C 0.096 176.187 176.000 0.152 0.000 0.948 258 Q CA 0.167 56.052 55.803 0.135 0.000 0.946 258 Q CB -0.342 28.455 28.738 0.098 0.000 1.027 258 Q HN 0.673 nan 8.270 nan 0.000 0.513 259 H N 0.454 119.559 119.070 0.059 0.000 2.764 259 H HA 0.229 4.815 4.556 0.049 0.000 0.341 259 H C -0.665 174.735 175.328 0.119 0.000 1.072 259 H CA -0.250 55.795 56.048 -0.005 0.000 1.444 259 H CB 0.145 29.913 29.762 0.010 0.000 1.458 259 H HN -0.066 nan 8.280 nan 0.000 0.572 260 F N 1.335 120.853 119.950 -0.720 0.000 2.645 260 F HA 0.471 5.026 4.527 0.046 0.000 0.310 260 F C -1.280 174.186 175.800 -0.557 0.000 1.102 260 F CA -1.417 56.280 58.000 -0.504 0.000 0.952 260 F CB 0.876 39.764 39.000 -0.187 0.000 1.326 260 F HN 0.453 nan 8.300 nan 0.000 0.456 261 N N -0.517 118.245 118.700 0.103 0.000 2.495 261 N HA 0.500 5.269 4.740 0.049 0.000 0.280 261 N C 0.691 176.362 175.510 0.269 0.000 1.168 261 N CA -0.230 52.919 53.050 0.165 0.000 0.978 261 N CB 1.562 40.222 38.487 0.288 0.000 1.191 261 N HN 1.023 nan 8.380 nan 0.000 0.497 262 G N -0.850 108.064 108.800 0.190 0.000 3.181 262 G HA2 0.151 4.140 3.960 0.049 0.000 0.219 262 G HA3 0.151 4.140 3.960 0.049 0.000 0.219 262 G C -0.127 174.848 174.900 0.125 0.000 1.182 262 G CA 0.188 45.394 45.100 0.178 0.000 0.791 262 G HN 0.418 nan 8.290 nan 0.000 0.537 263 S N -1.091 114.691 115.700 0.137 0.000 2.579 263 S HA 0.202 4.701 4.470 0.049 0.000 0.290 263 S C 0.465 175.158 174.600 0.156 0.000 1.123 263 S CA -0.688 57.587 58.200 0.123 0.000 0.894 263 S CB 0.886 64.164 63.200 0.130 0.000 1.095 263 S HN -0.021 nan 8.310 nan 0.000 0.450 264 I N 3.583 124.225 120.570 0.121 0.000 2.546 264 I HA -0.133 4.066 4.170 0.049 0.000 0.255 264 I C 2.053 178.294 176.117 0.207 0.000 1.163 264 I CA 1.238 62.626 61.300 0.146 0.000 1.457 264 I CB -0.178 37.866 38.000 0.072 0.000 1.092 264 I HN 0.735 nan 8.210 nan 0.000 0.434 265 Q N 0.499 120.408 119.800 0.183 0.000 2.030 265 Q HA -0.185 4.184 4.340 0.049 0.000 0.204 265 Q C 2.162 178.373 176.000 0.352 0.000 0.986 265 Q CA 1.914 57.851 55.803 0.223 0.000 0.843 265 Q CB -1.333 27.571 28.738 0.277 0.000 0.904 265 Q HN 0.535 nan 8.270 nan 0.000 0.420 266 G N 0.579 109.582 108.800 0.338 0.000 2.450 266 G HA2 -0.261 3.729 3.960 0.049 0.000 0.220 266 G HA3 -0.261 3.729 3.960 0.049 0.000 0.220 266 G C 1.268 176.352 174.900 0.308 0.000 1.130 266 G CA 0.685 45.981 45.100 0.327 0.000 0.760 266 G HN 0.385 nan 8.290 nan 0.000 0.557 267 F N 1.141 121.185 119.950 0.157 0.000 2.259 267 F HA 0.127 4.683 4.527 0.049 0.000 0.298 267 F C 2.460 178.313 175.800 0.089 0.000 1.088 267 F CA 1.477 59.557 58.000 0.134 0.000 1.358 267 F CB 0.148 39.218 39.000 0.117 0.000 1.040 267 F HN 0.236 nan 8.300 nan 0.000 0.505 268 E N -0.981 119.266 120.200 0.077 0.000 2.158 268 E HA -0.175 4.204 4.350 0.049 0.000 0.191 268 E C 1.769 178.263 176.600 -0.178 0.000 0.982 268 E CA 0.957 57.286 56.400 -0.119 0.000 0.823 268 E CB -0.276 29.372 29.700 -0.087 0.000 0.766 268 E HN 0.489 nan 8.360 nan 0.000 0.468 269 Y N -0.279 120.000 120.300 -0.035 0.000 2.352 269 Y HA -0.062 4.517 4.550 0.048 0.000 0.292 269 Y C 1.940 177.800 175.900 -0.067 0.000 1.136 269 Y CA 1.294 59.374 58.100 -0.033 0.000 1.227 269 Y CB 0.258 38.719 38.460 0.002 0.000 0.991 269 Y HN 0.194 nan 8.280 nan 0.000 0.545 270 G N -1.184 107.635 108.800 0.032 0.000 2.218 270 G HA2 -0.197 3.792 3.960 0.049 0.000 0.216 270 G HA3 -0.197 3.792 3.960 0.049 0.000 0.216 270 G C -0.233 174.677 174.900 0.016 0.000 0.994 270 G CA 0.130 45.209 45.100 -0.035 0.000 0.637 270 G HN 0.337 nan 8.290 nan 0.000 0.505 271 D N 0.000 120.453 120.400 0.089 0.000 6.856 271 D HA 0.000 4.669 4.640 0.049 0.000 0.175 271 D CA 0.000 54.055 54.000 0.091 0.000 0.868 271 D CB 0.000 40.827 40.800 0.045 0.000 0.688 271 D HN 0.000 nan 8.370 nan 0.000 0.683