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 2bfo_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVXXXX XXXXXGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.603 174.700 -0.162 0.000 1.109 5 T CA 0.000 62.035 62.100 -0.109 0.000 1.349 5 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 6 V N 6.072 125.884 119.914 -0.169 0.000 2.311 6 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 6 V C -1.830 174.090 176.094 -0.290 0.000 1.022 6 V CA -1.541 60.613 62.300 -0.243 0.000 0.830 6 V CB 1.209 32.900 31.823 -0.220 0.000 1.012 6 V HN 0.632 nan 8.190 nan 0.000 0.452 7 P HA 0.301 nan 4.420 nan 0.000 0.274 7 P C -0.749 176.402 177.300 -0.249 0.000 1.231 7 P CA -0.116 62.775 63.100 -0.349 0.000 0.790 7 P CB 1.700 33.050 31.700 -0.583 0.000 0.951 8 V N 1.446 121.309 119.914 -0.085 0.000 2.581 8 V HA 0.669 4.789 4.120 -0.000 0.000 0.303 8 V C 0.250 176.443 176.094 0.165 0.000 1.041 8 V CA -0.647 61.611 62.300 -0.069 0.000 0.907 8 V CB 1.439 33.206 31.823 -0.093 0.000 0.994 8 V HN 0.824 nan 8.190 nan 0.000 0.442 9 A N 4.338 127.229 122.820 0.118 0.000 2.356 9 A HA 0.811 5.131 4.320 -0.000 0.000 0.310 9 A C -1.253 176.401 177.584 0.118 0.000 1.075 9 A CA -0.534 51.556 52.037 0.088 0.000 0.746 9 A CB 1.380 20.305 19.000 -0.124 0.000 1.221 9 A HN 0.823 nan 8.150 nan 0.000 0.443 10 L N 3.561 124.878 121.223 0.156 0.000 2.264 10 L HA 0.692 5.032 4.340 -0.000 0.000 0.289 10 L C -1.051 175.887 176.870 0.113 0.000 1.044 10 L CA -0.101 54.843 54.840 0.172 0.000 0.807 10 L CB 1.344 43.530 42.059 0.211 0.000 1.192 10 L HN 0.370 nan 8.230 nan 0.000 0.425 11 V N 4.295 124.283 119.914 0.124 0.000 2.376 11 V HA 0.411 4.531 4.120 -0.000 0.000 0.287 11 V C 0.294 176.479 176.094 0.151 0.000 1.015 11 V CA -0.396 61.963 62.300 0.098 0.000 0.834 11 V CB 1.541 33.413 31.823 0.081 0.000 1.001 11 V HN 0.898 nan 8.190 nan 0.000 0.428 12 T N 0.963 115.574 114.554 0.094 0.000 2.913 12 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 12 T C 1.067 175.916 174.700 0.248 0.000 1.029 12 T CA 0.415 62.571 62.100 0.093 0.000 1.104 12 T CB 1.310 70.049 68.868 -0.215 0.000 0.964 12 T HN 1.914 nan 8.240 nan 0.000 0.532 13 G N 1.305 110.449 108.800 0.573 0.000 2.295 13 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.287 13 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.287 13 G C 0.788 175.819 174.900 0.218 0.000 1.055 13 G CA 0.031 45.338 45.100 0.345 0.000 0.922 13 G HN 1.520 nan 8.290 nan 0.000 0.503 14 A N -0.721 122.232 122.820 0.221 0.000 2.169 14 A HA 0.586 4.906 4.320 -0.000 0.000 0.212 14 A C 2.622 180.264 177.584 0.098 0.000 1.153 14 A CA 1.554 53.675 52.037 0.141 0.000 0.756 14 A CB -0.321 18.765 19.000 0.144 0.000 0.813 14 A HN 1.841 nan 8.150 nan 0.000 0.471 15 A N 0.384 123.266 122.820 0.102 0.000 1.940 15 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 15 A C 1.278 178.880 177.584 0.029 0.000 1.176 15 A CA 1.709 53.774 52.037 0.046 0.000 0.631 15 A CB -0.209 18.817 19.000 0.044 0.000 0.814 15 A HN 0.679 nan 8.150 nan 0.000 0.446 16 K N -4.185 116.242 120.400 0.046 0.000 2.428 16 K HA 0.592 4.912 4.320 -0.000 0.000 0.279 16 K C 0.096 176.716 176.600 0.033 0.000 1.041 16 K CA -0.706 55.599 56.287 0.030 0.000 0.887 16 K CB 1.211 33.726 32.500 0.024 0.000 1.535 16 K HN 0.087 nan 8.250 nan 0.000 0.417 17 R N -0.688 119.824 120.500 0.021 0.000 3.793 17 R HA -0.292 4.048 4.340 -0.000 0.000 0.464 17 R C 1.718 178.028 176.300 0.017 0.000 0.241 17 R CA 1.891 58.001 56.100 0.016 0.000 1.464 17 R CB -1.893 28.416 30.300 0.016 0.000 0.954 17 R HN 0.605 nan 8.270 nan 0.000 0.583 18 L N -0.014 121.220 121.223 0.017 0.000 2.027 18 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 18 L C 2.627 179.512 176.870 0.026 0.000 1.074 18 L CA 1.717 56.567 54.840 0.016 0.000 0.745 18 L CB -0.867 41.198 42.059 0.010 0.000 0.898 18 L HN 0.835 nan 8.230 nan 0.000 0.433 19 G N 0.297 109.121 108.800 0.040 0.000 2.476 19 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 19 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 19 G C 1.727 176.656 174.900 0.049 0.000 1.164 19 G CA 1.113 46.245 45.100 0.055 0.000 0.768 19 G HN 0.330 nan 8.290 nan 0.000 0.560 20 R N 0.063 120.588 120.500 0.041 0.000 2.092 20 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 20 R C 2.598 178.910 176.300 0.021 0.000 1.119 20 R CA 1.767 57.885 56.100 0.029 0.000 0.970 20 R CB -0.527 29.784 30.300 0.018 0.000 0.864 20 R HN 0.325 nan 8.270 nan 0.000 0.440 21 S N 0.189 115.900 115.700 0.019 0.000 2.383 21 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 21 S C 1.862 176.474 174.600 0.019 0.000 1.026 21 S CA 1.085 59.295 58.200 0.016 0.000 0.981 21 S CB -0.134 63.075 63.200 0.014 0.000 0.818 21 S HN 0.387 nan 8.310 nan 0.000 0.472 22 I N 1.263 121.843 120.570 0.018 0.000 2.252 22 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 22 I C 2.734 178.855 176.117 0.007 0.000 1.102 22 I CA 1.071 62.375 61.300 0.007 0.000 1.385 22 I CB -0.489 37.512 38.000 0.003 0.000 1.064 22 I HN 0.342 nan 8.210 nan 0.000 0.414 23 A N 0.588 123.423 122.820 0.025 0.000 1.902 23 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 23 A C 2.178 179.803 177.584 0.068 0.000 1.181 23 A CA 1.683 53.746 52.037 0.043 0.000 0.623 23 A CB -0.589 18.444 19.000 0.056 0.000 0.818 23 A HN 0.440 nan 8.150 nan 0.000 0.443 24 E N -0.595 119.633 120.200 0.047 0.000 2.051 24 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 24 E C 2.172 178.829 176.600 0.094 0.000 0.991 24 E CA 0.860 57.293 56.400 0.055 0.000 0.799 24 E CB -0.432 29.280 29.700 0.021 0.000 0.748 24 E HN 0.598 nan 8.360 nan 0.000 0.449 25 G N 1.465 110.302 108.800 0.061 0.000 2.459 25 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 25 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 25 G C 1.604 176.547 174.900 0.071 0.000 1.183 25 G CA 0.616 45.752 45.100 0.059 0.000 0.776 25 G HN 0.075 nan 8.290 nan 0.000 0.552 26 L N -0.441 120.797 121.223 0.026 0.000 2.042 26 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 26 L C 2.701 179.676 176.870 0.175 0.000 1.076 26 L CA 1.369 56.200 54.840 -0.016 0.000 0.749 26 L CB -0.549 41.355 42.059 -0.258 0.000 0.893 26 L HN 0.317 nan 8.230 nan 0.000 0.432 27 H N 0.397 119.509 119.070 0.071 0.000 2.387 27 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 27 H C 2.074 177.443 175.328 0.067 0.000 1.090 27 H CA 1.532 57.624 56.048 0.074 0.000 1.332 27 H CB 0.336 30.125 29.762 0.044 0.000 1.386 27 H HN 0.326 nan 8.280 nan 0.000 0.516 28 A N 0.817 123.750 122.820 0.189 0.000 2.121 28 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 28 A C 1.974 179.595 177.584 0.063 0.000 1.154 28 A CA 1.153 53.263 52.037 0.121 0.000 0.679 28 A CB -0.063 19.001 19.000 0.107 0.000 0.795 28 A HN 0.369 nan 8.150 nan 0.000 0.458 29 E N -1.521 118.733 120.200 0.090 0.000 2.479 29 E HA 0.213 4.563 4.350 -0.000 0.000 0.193 29 E C 1.206 177.799 176.600 -0.011 0.000 1.049 29 E CA 0.697 57.148 56.400 0.084 0.000 0.870 29 E CB 0.208 30.027 29.700 0.198 0.000 0.944 29 E HN 0.753 nan 8.360 nan 0.000 0.492 30 G N 0.717 109.472 108.800 -0.076 0.000 2.184 30 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.206 30 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.206 30 G C -0.092 174.636 174.900 -0.287 0.000 0.995 30 G CA -0.403 44.570 45.100 -0.213 0.000 0.651 30 G HN 0.194 nan 8.290 nan 0.000 0.511 31 Y N 1.517 121.679 120.300 -0.229 0.000 2.497 31 Y HA 0.442 4.992 4.550 -0.000 0.000 0.334 31 Y C 1.140 176.840 175.900 -0.333 0.000 1.199 31 Y CA 0.627 58.584 58.100 -0.238 0.000 1.425 31 Y CB 0.844 39.218 38.460 -0.144 0.000 1.291 31 Y HN 0.461 nan 8.280 nan 0.000 0.562 32 A N 3.261 125.890 122.820 -0.319 0.000 2.363 32 A HA 0.591 4.911 4.320 -0.000 0.000 0.270 32 A C -0.898 176.418 177.584 -0.447 0.000 1.121 32 A CA -0.538 51.146 52.037 -0.587 0.000 0.800 32 A CB 0.246 18.422 19.000 -1.374 0.000 1.052 32 A HN 0.524 nan 8.150 nan 0.000 0.493 33 V N 2.274 122.084 119.914 -0.172 0.000 2.444 33 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 33 V C -0.179 176.095 176.094 0.301 0.000 1.022 33 V CA -0.691 61.655 62.300 0.076 0.000 0.850 33 V CB 1.321 33.236 31.823 0.152 0.000 0.992 33 V HN 1.016 nan 8.190 nan 0.000 0.426 34 C N 7.698 127.207 119.300 0.348 0.000 2.227 34 C HA 0.529 4.989 4.460 -0.000 0.000 0.333 34 C C 0.271 175.413 174.990 0.254 0.000 1.145 34 C CA -0.640 58.605 59.018 0.377 0.000 1.643 34 C CB -1.582 26.392 27.740 0.389 0.000 2.185 34 C HN 0.781 nan 8.230 nan 0.000 0.497 35 L N 8.110 129.469 121.223 0.226 0.000 2.312 35 L HA 0.312 4.652 4.340 -0.000 0.000 0.287 35 L C 1.022 178.042 176.870 0.252 0.000 1.091 35 L CA -0.008 54.955 54.840 0.205 0.000 0.846 35 L CB -0.202 41.948 42.059 0.152 0.000 1.219 35 L HN 0.716 nan 8.230 nan 0.000 0.439 36 H N 4.784 123.958 119.070 0.174 0.000 2.615 36 H HA 0.291 4.847 4.556 -0.000 0.000 0.363 36 H C -1.281 174.194 175.328 0.246 0.000 1.148 36 H CA -0.142 56.001 56.048 0.159 0.000 1.401 36 H CB 1.250 31.067 29.762 0.092 0.000 1.461 36 H HN 0.556 nan 8.280 nan 0.000 0.588 37 Y N 1.434 121.153 120.300 -0.968 0.000 2.638 37 Y HA 0.254 4.804 4.550 -0.000 0.000 0.335 37 Y C 0.057 175.654 175.900 -0.504 0.000 1.155 37 Y CA -0.919 56.836 58.100 -0.575 0.000 1.046 37 Y CB 0.923 39.271 38.460 -0.186 0.000 1.303 37 Y HN 0.726 nan 8.280 nan 0.000 0.460 38 H N 0.670 119.635 119.070 -0.174 0.000 2.317 38 H HA 0.432 4.988 4.556 -0.000 0.000 0.291 38 H C 0.856 176.222 175.328 0.064 0.000 0.999 38 H CA 0.201 56.188 56.048 -0.102 0.000 1.336 38 H CB 0.691 30.496 29.762 0.071 0.000 1.485 38 H HN 0.742 nan 8.280 nan 0.000 0.597 39 R N 0.096 120.626 120.500 0.051 0.000 2.344 39 R HA 0.203 4.543 4.340 -0.000 0.000 0.209 39 R C 0.503 176.865 176.300 0.104 0.000 0.886 39 R CA 0.118 56.203 56.100 -0.025 0.000 1.040 39 R CB 0.826 31.049 30.300 -0.129 0.000 1.114 39 R HN 0.014 nan 8.270 nan 0.000 0.547 40 S N 1.731 117.526 115.700 0.159 0.000 3.324 40 S HA 0.183 4.653 4.470 -0.000 0.000 0.229 40 S C 1.118 175.602 174.600 -0.193 0.000 1.417 40 S CA -0.150 58.063 58.200 0.021 0.000 1.211 40 S CB 0.684 63.903 63.200 0.032 0.000 1.157 40 S HN 0.315 nan 8.310 nan 0.000 0.491 41 A N 2.172 124.844 122.820 -0.247 0.000 1.883 41 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 41 A C 2.366 179.702 177.584 -0.414 0.000 1.186 41 A CA 1.756 53.411 52.037 -0.636 0.000 0.624 41 A CB -1.025 17.856 19.000 -0.199 0.000 0.822 41 A HN 0.679 nan 8.150 nan 0.000 0.444 42 A N -0.334 122.362 122.820 -0.207 0.000 1.883 42 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 42 A C 1.905 179.401 177.584 -0.145 0.000 1.186 42 A CA 2.076 54.026 52.037 -0.144 0.000 0.624 42 A CB -0.563 18.387 19.000 -0.084 0.000 0.822 42 A HN 0.528 nan 8.150 nan 0.000 0.444 43 E N 0.026 120.145 120.200 -0.135 0.000 2.072 43 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 43 E C 2.260 178.782 176.600 -0.130 0.000 0.985 43 E CA 1.202 57.542 56.400 -0.101 0.000 0.801 43 E CB -0.493 29.170 29.700 -0.062 0.000 0.750 43 E HN 0.573 nan 8.360 nan 0.000 0.452 44 A N 1.674 124.360 122.820 -0.223 0.000 1.859 44 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 44 A C 1.884 179.354 177.584 -0.189 0.000 1.198 44 A CA 2.000 53.890 52.037 -0.245 0.000 0.629 44 A CB -0.757 17.912 19.000 -0.552 0.000 0.830 44 A HN 0.188 nan 8.150 nan 0.000 0.446 45 N N 0.385 118.945 118.700 -0.234 0.000 2.166 45 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 45 N C 1.836 177.293 175.510 -0.087 0.000 1.019 45 N CA 1.540 54.506 53.050 -0.139 0.000 0.856 45 N CB -0.628 37.777 38.487 -0.137 0.000 0.993 45 N HN 0.514 nan 8.380 nan 0.000 0.426 46 A N 1.096 123.863 122.820 -0.088 0.000 1.902 46 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 46 A C 2.251 179.804 177.584 -0.053 0.000 1.181 46 A CA 0.910 52.911 52.037 -0.061 0.000 0.623 46 A CB -0.627 18.338 19.000 -0.057 0.000 0.818 46 A HN 0.232 nan 8.150 nan 0.000 0.443 47 L N -0.366 120.822 121.223 -0.057 0.000 2.027 47 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 47 L C 2.549 179.390 176.870 -0.048 0.000 1.074 47 L CA 2.570 57.380 54.840 -0.050 0.000 0.745 47 L CB -0.880 41.156 42.059 -0.039 0.000 0.898 47 L HN 0.318 nan 8.230 nan 0.000 0.433 48 S N -0.683 114.998 115.700 -0.031 0.000 2.365 48 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 48 S C 2.154 176.750 174.600 -0.007 0.000 1.039 48 S CA 1.495 59.693 58.200 -0.003 0.000 1.033 48 S CB -0.574 62.629 63.200 0.004 0.000 0.887 48 S HN 0.694 nan 8.310 nan 0.000 0.447 49 A N 0.249 123.058 122.820 -0.019 0.000 1.902 49 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 49 A C 2.386 179.959 177.584 -0.018 0.000 1.181 49 A CA 2.317 54.347 52.037 -0.012 0.000 0.623 49 A CB -1.561 17.429 19.000 -0.017 0.000 0.818 49 A HN 0.585 nan 8.150 nan 0.000 0.443 50 T N 0.547 115.078 114.554 -0.039 0.000 2.708 50 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 50 T C 1.818 176.468 174.700 -0.085 0.000 1.037 50 T CA 1.612 63.681 62.100 -0.053 0.000 1.146 50 T CB -0.403 68.427 68.868 -0.063 0.000 0.865 50 T HN 0.389 nan 8.240 nan 0.000 0.435 51 L N 0.970 122.108 121.223 -0.141 0.000 2.056 51 L HA -0.055 4.284 4.340 -0.000 0.000 0.207 51 L C 2.606 179.457 176.870 -0.031 0.000 1.078 51 L CA 0.949 55.611 54.840 -0.297 0.000 0.749 51 L CB -0.611 41.183 42.059 -0.441 0.000 0.901 51 L HN 0.200 nan 8.230 nan 0.000 0.433 52 N N 0.402 119.129 118.700 0.045 0.000 2.223 52 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 52 N C 1.854 177.412 175.510 0.080 0.000 1.016 52 N CA 1.415 54.529 53.050 0.106 0.000 0.863 52 N CB -0.083 38.462 38.487 0.098 0.000 0.983 52 N HN 0.323 nan 8.380 nan 0.000 0.429 53 A N 1.359 124.205 122.820 0.042 0.000 1.898 53 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 53 A C 2.303 179.916 177.584 0.049 0.000 1.181 53 A CA 0.973 53.032 52.037 0.036 0.000 0.620 53 A CB -0.328 18.681 19.000 0.015 0.000 0.819 53 A HN 0.191 nan 8.150 nan 0.000 0.442 54 R N -1.554 118.980 120.500 0.056 0.000 2.075 54 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 54 R C 0.921 177.290 176.300 0.115 0.000 1.126 54 R CA 1.293 57.444 56.100 0.086 0.000 0.963 54 R CB 0.011 30.379 30.300 0.113 0.000 0.858 54 R HN 0.376 nan 8.270 nan 0.000 0.435 55 R N 0.381 120.975 120.500 0.157 0.000 2.569 55 R HA 0.258 4.598 4.340 -0.000 0.000 0.293 55 R C -2.808 173.582 176.300 0.150 0.000 1.186 55 R CA -1.988 54.197 56.100 0.141 0.000 0.956 55 R CB 1.727 32.113 30.300 0.143 0.000 1.196 55 R HN -0.146 nan 8.270 nan 0.000 0.444 56 P HA -0.049 nan 4.420 nan 0.000 0.264 56 P C -0.595 176.810 177.300 0.175 0.000 1.183 56 P CA 0.555 63.730 63.100 0.125 0.000 0.763 56 P CB 0.434 32.189 31.700 0.091 0.000 0.807 57 N N 1.611 120.444 118.700 0.222 0.000 2.727 57 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 57 N C 0.065 175.877 175.510 0.503 0.000 1.048 57 N CA 1.189 54.453 53.050 0.357 0.000 0.714 57 N CB -1.440 37.245 38.487 0.329 0.000 0.959 57 N HN 0.328 nan 8.380 nan 0.000 0.544 58 S N -2.320 113.616 115.700 0.393 0.000 2.578 58 S HA 0.676 5.146 4.470 -0.000 0.000 0.231 58 S C 0.339 175.180 174.600 0.400 0.000 0.994 58 S CA 0.162 58.547 58.200 0.308 0.000 0.956 58 S CB 0.845 64.197 63.200 0.252 0.000 0.870 58 S HN 0.772 nan 8.310 nan 0.000 0.494 59 A N 1.494 124.628 122.820 0.524 0.000 2.547 59 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 59 A C -0.764 177.014 177.584 0.323 0.000 1.056 59 A CA -0.994 51.304 52.037 0.435 0.000 0.688 59 A CB 1.088 20.220 19.000 0.221 0.000 1.282 59 A HN 0.842 nan 8.150 nan 0.000 0.400 60 I N -1.211 119.520 120.570 0.268 0.000 3.174 60 I HA 0.950 5.120 4.170 -0.000 0.000 0.313 60 I C -0.415 175.745 176.117 0.072 0.000 1.155 60 I CA -0.780 60.516 61.300 -0.006 0.000 0.977 60 I CB 2.490 40.275 38.000 -0.358 0.000 1.248 60 I HN 0.697 nan 8.210 nan 0.000 0.453 61 T N 0.458 115.039 114.554 0.045 0.000 2.876 61 T HA 0.810 5.160 4.350 -0.000 0.000 0.289 61 T C -0.831 173.969 174.700 0.167 0.000 1.014 61 T CA -0.654 61.537 62.100 0.151 0.000 0.986 61 T CB 1.753 70.711 68.868 0.148 0.000 1.021 61 T HN 0.591 nan 8.240 nan 0.000 0.458 62 V N 2.572 122.597 119.914 0.185 0.000 2.686 62 V HA 0.548 4.668 4.120 -0.000 0.000 0.306 62 V C -0.568 175.381 176.094 -0.242 0.000 1.065 62 V CA -0.908 61.420 62.300 0.045 0.000 0.894 62 V CB 1.864 33.725 31.823 0.064 0.000 1.004 62 V HN 0.976 nan 8.190 nan 0.000 0.424 63 Q N 2.479 122.015 119.800 -0.439 0.000 2.241 63 Q HA 0.822 5.162 4.340 -0.000 0.000 0.254 63 Q C -0.693 175.118 176.000 -0.314 0.000 0.917 63 Q CA -0.278 55.005 55.803 -0.868 0.000 0.919 63 Q CB 1.908 30.231 28.738 -0.692 0.000 1.237 63 Q HN 1.080 nan 8.270 nan 0.000 0.434 64 A N 3.367 126.066 122.820 -0.201 0.000 2.547 64 A HA 0.273 4.593 4.320 -0.000 0.000 0.298 64 A C -1.625 176.029 177.584 0.117 0.000 1.062 64 A CA -0.766 51.306 52.037 0.058 0.000 0.748 64 A CB 1.194 20.282 19.000 0.146 0.000 1.288 64 A HN 0.664 nan 8.150 nan 0.000 0.396 65 D N 2.184 122.593 120.400 0.015 0.000 2.316 65 D HA 0.416 5.056 4.640 -0.000 0.000 0.245 65 D C 0.532 176.761 176.300 -0.118 0.000 1.171 65 D CA -0.107 53.728 54.000 -0.276 0.000 0.856 65 D CB 0.718 41.452 40.800 -0.110 0.000 1.090 65 D HN 0.399 nan 8.370 nan 0.000 0.476 66 L N 2.440 123.582 121.223 -0.135 0.000 2.592 66 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 66 L C 1.234 178.114 176.870 0.017 0.000 1.127 66 L CA -0.214 54.609 54.840 -0.028 0.000 0.884 66 L CB -0.148 41.884 42.059 -0.045 0.000 1.065 66 L HN 0.292 nan 8.230 nan 0.000 0.457 67 S N 0.869 116.563 115.700 -0.008 0.000 2.563 67 S HA -0.085 4.385 4.470 -0.000 0.000 0.284 67 S C 0.742 175.397 174.600 0.092 0.000 1.331 67 S CA -0.351 57.884 58.200 0.057 0.000 1.047 67 S CB 0.368 63.604 63.200 0.060 0.000 0.859 67 S HN 0.336 nan 8.310 nan 0.000 0.514 68 N N 2.984 121.758 118.700 0.124 0.000 3.193 68 N HA 0.174 4.914 4.740 -0.000 0.000 0.312 68 N C -0.582 174.995 175.510 0.111 0.000 1.261 68 N CA -0.107 53.028 53.050 0.141 0.000 1.208 68 N CB -0.745 37.831 38.487 0.150 0.000 1.471 68 N HN 0.504 nan 8.380 nan 0.000 0.548 69 V N -1.951 118.018 119.914 0.093 0.000 3.007 69 V HA 0.861 4.981 4.120 -0.000 0.000 0.311 69 V C 0.118 176.248 176.094 0.060 0.000 1.120 69 V CA -1.621 60.722 62.300 0.073 0.000 0.980 69 V CB 1.102 32.966 31.823 0.069 0.000 1.033 69 V HN 0.211 nan 8.190 nan 0.000 0.429 70 A N 2.279 125.128 122.820 0.049 0.000 2.477 70 A HA 0.663 4.983 4.320 -0.000 0.000 0.246 70 A C 0.628 178.234 177.584 0.036 0.000 1.078 70 A CA 0.586 52.644 52.037 0.036 0.000 0.770 70 A CB -0.162 18.857 19.000 0.030 0.000 1.011 70 A HN 1.766 nan 8.150 nan 0.000 0.494 71 T N -0.539 114.033 114.554 0.029 0.000 2.942 71 T HA 0.742 5.092 4.350 -0.000 0.000 0.289 71 T C 0.021 174.733 174.700 0.020 0.000 1.044 71 T CA -0.158 61.960 62.100 0.030 0.000 1.023 71 T CB 1.550 70.439 68.868 0.034 0.000 1.123 71 T HN 1.520 nan 8.240 nan 0.000 0.512 72 A N 2.978 125.811 122.820 0.021 0.000 2.388 72 A HA 0.636 4.956 4.320 -0.000 0.000 0.257 72 A C -1.244 176.345 177.584 0.010 0.000 1.095 72 A CA -1.208 50.837 52.037 0.014 0.000 0.791 72 A CB -0.946 18.064 19.000 0.016 0.000 1.029 72 A HN 0.887 nan 8.150 nan 0.000 0.489 82 P HA 0.414 nan 4.420 nan 0.000 0.271 82 P C -0.672 176.628 177.300 0.001 0.000 1.216 82 P CA -0.191 62.913 63.100 0.006 0.000 0.776 82 P CB 0.692 32.399 31.700 0.011 0.000 0.881 83 V N 3.034 122.948 119.914 -0.000 0.000 2.461 83 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 83 V C 0.935 177.026 176.094 -0.005 0.000 1.047 83 V CA -0.330 61.963 62.300 -0.011 0.000 0.955 83 V CB 0.646 32.460 31.823 -0.015 0.000 0.988 83 V HN 0.720 nan 8.190 nan 0.000 0.471 84 T N 2.538 117.083 114.554 -0.015 0.000 2.882 84 T HA 0.299 4.649 4.350 -0.000 0.000 0.287 84 T C 1.030 175.720 174.700 -0.016 0.000 1.014 84 T CA -0.511 61.586 62.100 -0.005 0.000 1.049 84 T CB 1.161 70.026 68.868 -0.006 0.000 1.001 84 T HN 0.374 nan 8.240 nan 0.000 0.525 85 L N 1.357 122.594 121.223 0.023 0.000 2.079 85 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 85 L C 2.005 178.874 176.870 -0.002 0.000 1.081 85 L CA 1.743 56.619 54.840 0.060 0.000 0.752 85 L CB -1.496 40.672 42.059 0.181 0.000 0.896 85 L HN 0.796 nan 8.230 nan 0.000 0.433 86 F N 0.366 120.054 119.950 -0.435 0.000 2.069 86 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 86 F C 2.349 177.973 175.800 -0.294 0.000 1.113 86 F CA 2.215 59.796 58.000 -0.698 0.000 1.214 86 F CB -1.142 37.222 39.000 -1.059 0.000 0.978 86 F HN 0.122 nan 8.300 nan 0.000 0.474 87 T N 1.309 115.631 114.554 -0.386 0.000 2.652 87 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 87 T C 2.104 176.648 174.700 -0.261 0.000 1.039 87 T CA 1.867 63.736 62.100 -0.385 0.000 1.153 87 T CB -0.305 68.446 68.868 -0.196 0.000 0.863 87 T HN 0.267 nan 8.240 nan 0.000 0.428 88 R N 0.100 120.516 120.500 -0.141 0.000 2.105 88 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 88 R C 2.737 178.999 176.300 -0.063 0.000 1.135 88 R CA 1.375 57.431 56.100 -0.072 0.000 0.967 88 R CB -0.889 29.399 30.300 -0.019 0.000 0.861 88 R HN 0.413 nan 8.270 nan 0.000 0.442 89 C N -0.056 119.202 119.300 -0.071 0.000 2.466 89 C HA 0.022 4.482 4.460 -0.000 0.000 0.278 89 C C 2.968 177.911 174.990 -0.079 0.000 1.288 89 C CA 0.605 59.614 59.018 -0.016 0.000 1.722 89 C CB -0.874 26.939 27.740 0.122 0.000 2.017 89 C HN 0.582 nan 8.230 nan 0.000 0.488 90 A N 0.714 123.374 122.820 -0.267 0.000 1.940 90 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 90 A C 1.982 179.485 177.584 -0.136 0.000 1.176 90 A CA 1.791 53.660 52.037 -0.281 0.000 0.631 90 A CB -0.574 18.098 19.000 -0.546 0.000 0.814 90 A HN 0.739 nan 8.150 nan 0.000 0.446 91 E N -0.272 119.855 120.200 -0.122 0.000 2.150 91 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 91 E C 1.902 178.506 176.600 0.007 0.000 0.985 91 E CA 0.845 57.212 56.400 -0.055 0.000 0.814 91 E CB -0.253 29.414 29.700 -0.056 0.000 0.752 91 E HN 0.643 nan 8.360 nan 0.000 0.466 92 L N 0.475 121.712 121.223 0.024 0.000 2.056 92 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 92 L C 2.456 179.398 176.870 0.121 0.000 1.078 92 L CA 0.769 55.656 54.840 0.078 0.000 0.749 92 L CB -0.341 41.768 42.059 0.084 0.000 0.901 92 L HN 0.051 nan 8.230 nan 0.000 0.433 93 V N 0.008 119.996 119.914 0.123 0.000 2.358 93 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 93 V C 2.732 178.974 176.094 0.247 0.000 1.047 93 V CA 1.670 64.093 62.300 0.205 0.000 1.035 93 V CB -0.783 31.153 31.823 0.189 0.000 0.658 93 V HN 0.459 nan 8.190 nan 0.000 0.452 94 A N 0.167 123.068 122.820 0.136 0.000 1.933 94 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 94 A C 2.423 180.098 177.584 0.151 0.000 1.175 94 A CA 1.922 54.035 52.037 0.126 0.000 0.628 94 A CB -0.748 18.265 19.000 0.023 0.000 0.814 94 A HN 0.575 nan 8.150 nan 0.000 0.444 95 A N -1.055 121.832 122.820 0.110 0.000 2.024 95 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 95 A C 2.246 179.898 177.584 0.112 0.000 1.164 95 A CA 1.770 53.855 52.037 0.081 0.000 0.643 95 A CB -1.166 17.863 19.000 0.049 0.000 0.806 95 A HN 0.617 nan 8.150 nan 0.000 0.451 96 C N -2.643 116.776 119.300 0.198 0.000 2.466 96 C HA -0.008 4.452 4.460 -0.000 0.000 0.278 96 C C 2.424 177.526 174.990 0.186 0.000 1.288 96 C CA 0.780 59.948 59.018 0.250 0.000 1.722 96 C CB -1.565 26.314 27.740 0.231 0.000 2.017 96 C HN 0.721 nan 8.230 nan 0.000 0.488 97 Y N 1.071 121.455 120.300 0.140 0.000 2.314 97 Y HA -0.137 4.413 4.550 -0.000 0.000 0.293 97 Y C 2.785 178.728 175.900 0.071 0.000 1.129 97 Y CA 1.706 59.868 58.100 0.103 0.000 1.201 97 Y CB -0.799 37.691 38.460 0.050 0.000 0.999 97 Y HN 0.271 nan 8.280 nan 0.000 0.541 98 T N -1.794 112.871 114.554 0.186 0.000 2.812 98 T HA -0.197 4.153 4.350 -0.000 0.000 0.264 98 T C 1.511 176.227 174.700 0.027 0.000 1.042 98 T CA 1.852 64.005 62.100 0.089 0.000 1.140 98 T CB -0.303 68.601 68.868 0.061 0.000 0.870 98 T HN 0.434 nan 8.240 nan 0.000 0.445 99 H N -1.238 117.754 119.070 -0.130 0.000 2.384 99 H HA 0.066 4.622 4.556 -0.000 0.000 0.300 99 H C 1.269 176.407 175.328 -0.317 0.000 1.057 99 H CA 1.214 57.051 56.048 -0.352 0.000 1.370 99 H CB 0.191 29.522 29.762 -0.718 0.000 1.417 99 H HN 0.311 nan 8.280 nan 0.000 0.527 100 W N -0.612 120.725 121.300 0.063 0.000 2.870 100 W HA 0.386 5.046 4.660 -0.000 0.000 0.358 100 W C 0.973 177.463 176.519 -0.048 0.000 1.043 100 W CA 0.716 58.055 57.345 -0.011 0.000 1.692 100 W CB 0.175 29.657 29.460 0.037 0.000 1.100 100 W HN 0.460 nan 8.180 nan 0.000 0.557 101 G N 2.644 111.534 108.800 0.150 0.000 2.160 101 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 101 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 101 G C 0.199 175.085 174.900 -0.024 0.000 1.008 101 G CA 0.724 45.890 45.100 0.110 0.000 0.724 101 G HN 0.378 nan 8.290 nan 0.000 0.514 102 R N -2.661 117.641 120.500 -0.330 0.000 2.753 102 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 102 R C -1.639 174.232 176.300 -0.716 0.000 1.034 102 R CA -0.475 55.218 56.100 -0.677 0.000 0.869 102 R CB 0.603 30.788 30.300 -0.192 0.000 1.264 102 R HN 0.707 nan 8.270 nan 0.000 0.481 103 C N 2.326 121.231 119.300 -0.658 0.000 2.781 103 C HA 0.388 4.848 4.460 -0.000 0.000 0.348 103 C C 0.061 175.106 174.990 0.092 0.000 1.051 103 C CA -0.424 58.484 59.018 -0.183 0.000 1.347 103 C CB 0.671 28.352 27.740 -0.099 0.000 1.846 103 C HN 0.940 nan 8.230 nan 0.000 0.473 104 D N 1.962 122.499 120.400 0.227 0.000 2.262 104 D HA 0.095 4.735 4.640 -0.000 0.000 0.212 104 D C 0.411 177.065 176.300 0.589 0.000 0.964 104 D CA 1.092 55.310 54.000 0.364 0.000 0.875 104 D CB 0.666 41.553 40.800 0.144 0.000 0.996 104 D HN 0.379 nan 8.370 nan 0.000 0.497 105 V N 1.745 121.928 119.914 0.448 0.000 2.604 105 V HA 0.327 4.447 4.120 -0.000 0.000 0.305 105 V C -0.857 175.367 176.094 0.217 0.000 1.043 105 V CA -0.897 61.563 62.300 0.267 0.000 0.888 105 V CB 2.678 34.503 31.823 0.004 0.000 0.995 105 V HN -0.029 nan 8.190 nan 0.000 0.429 106 L N 6.274 127.497 121.223 -0.000 0.000 2.356 106 L HA 0.777 5.117 4.340 -0.000 0.000 0.277 106 L C -0.833 175.977 176.870 -0.101 0.000 0.996 106 L CA -0.132 54.669 54.840 -0.064 0.000 0.822 106 L CB 1.955 43.845 42.059 -0.281 0.000 1.256 106 L HN 0.410 nan 8.230 nan 0.000 0.413 107 V N 5.155 125.041 119.914 -0.047 0.000 2.325 107 V HA 0.420 4.540 4.120 -0.000 0.000 0.280 107 V C -0.204 175.873 176.094 -0.030 0.000 1.016 107 V CA -0.714 61.558 62.300 -0.047 0.000 0.818 107 V CB 1.091 32.892 31.823 -0.037 0.000 1.019 107 V HN 0.718 nan 8.190 nan 0.000 0.434 108 N N 3.794 122.467 118.700 -0.044 0.000 2.549 108 N HA 0.066 4.806 4.740 -0.000 0.000 0.267 108 N C 0.796 176.297 175.510 -0.015 0.000 1.182 108 N CA 0.207 53.236 53.050 -0.035 0.000 1.019 108 N CB 0.674 39.136 38.487 -0.042 0.000 1.380 108 N HN 0.770 nan 8.380 nan 0.000 0.505 109 N N 1.173 119.875 118.700 0.003 0.000 2.463 109 N HA 0.061 4.801 4.740 -0.000 0.000 0.183 109 N C 0.205 175.742 175.510 0.046 0.000 1.064 109 N CA -0.190 52.875 53.050 0.025 0.000 0.879 109 N CB 0.290 38.800 38.487 0.037 0.000 1.148 109 N HN 0.367 nan 8.380 nan 0.000 0.451 110 A N 0.245 123.095 122.820 0.051 0.000 2.565 110 A HA 0.397 4.717 4.320 -0.000 0.000 0.237 110 A C 0.017 177.647 177.584 0.076 0.000 1.053 110 A CA 0.443 52.532 52.037 0.086 0.000 0.755 110 A CB -0.098 18.946 19.000 0.074 0.000 0.980 110 A HN 0.293 nan 8.150 nan 0.000 0.506 111 S N 1.165 116.930 115.700 0.109 0.000 2.605 111 S HA 0.499 4.968 4.470 -0.000 0.000 0.279 111 S C -0.460 174.235 174.600 0.159 0.000 1.166 111 S CA -0.044 58.231 58.200 0.124 0.000 0.975 111 S CB 0.565 63.845 63.200 0.133 0.000 1.111 111 S HN 1.793 nan 8.310 nan 0.000 0.465 112 S N 3.727 119.517 115.700 0.151 0.000 2.562 112 S HA 0.797 5.267 4.470 -0.000 0.000 0.275 112 S C -0.729 173.933 174.600 0.104 0.000 1.281 112 S CA -0.560 57.731 58.200 0.152 0.000 1.045 112 S CB 0.904 64.189 63.200 0.141 0.000 0.962 112 S HN 0.955 nan 8.310 nan 0.000 0.503 113 F N 3.915 123.789 119.950 -0.127 0.000 2.831 113 F HA 0.594 5.121 4.527 -0.000 0.000 0.346 113 F C -1.718 174.056 175.800 -0.043 0.000 1.224 113 F CA -0.767 57.087 58.000 -0.244 0.000 1.048 113 F CB 0.837 39.657 39.000 -0.300 0.000 1.339 113 F HN 0.805 nan 8.300 nan 0.000 0.514 114 Y N 3.262 123.370 120.300 -0.321 0.000 2.677 114 Y HA 0.768 5.318 4.550 -0.000 0.000 0.334 114 Y C -3.242 172.361 175.900 -0.496 0.000 1.196 114 Y CA -3.467 54.432 58.100 -0.336 0.000 1.059 114 Y CB 0.210 38.581 38.460 -0.149 0.000 1.315 114 Y HN 0.241 nan 8.280 nan 0.000 0.455 115 P HA 0.194 nan 4.420 nan 0.000 0.268 115 P C -0.240 176.899 177.300 -0.269 0.000 1.205 115 P CA 0.095 62.731 63.100 -0.774 0.000 0.771 115 P CB 0.594 31.928 31.700 -0.609 0.000 0.858 116 T N -0.418 113.978 114.554 -0.265 0.000 3.418 116 T HA 0.401 4.751 4.350 -0.000 0.000 0.315 116 T C -2.741 171.902 174.700 -0.096 0.000 1.447 116 T CA -2.190 59.852 62.100 -0.098 0.000 1.641 116 T CB -0.346 68.502 68.868 -0.033 0.000 0.904 116 T HN 0.074 nan 8.240 nan 0.000 0.640 117 P HA 0.234 nan 4.420 nan 0.000 0.267 117 P C 0.761 178.039 177.300 -0.037 0.000 1.200 117 P CA -0.465 62.587 63.100 -0.079 0.000 0.772 117 P CB 0.844 32.497 31.700 -0.078 0.000 0.855 118 L N 1.080 122.290 121.223 -0.022 0.000 2.307 118 L HA 0.121 4.461 4.340 -0.000 0.000 0.211 118 L C 0.734 177.599 176.870 -0.008 0.000 1.099 118 L CA 0.718 55.553 54.840 -0.007 0.000 0.816 118 L CB -0.198 41.862 42.059 0.001 0.000 0.952 118 L HN 0.278 nan 8.230 nan 0.000 0.455 119 L N -0.216 121.000 121.223 -0.012 0.000 2.365 119 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 119 L C 0.019 176.879 176.870 -0.016 0.000 1.000 119 L CA -1.064 53.769 54.840 -0.010 0.000 0.819 119 L CB 1.728 43.783 42.059 -0.007 0.000 1.284 119 L HN -0.007 nan 8.230 nan 0.000 0.418 134 E N 1.518 121.726 120.200 0.013 0.000 2.097 134 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 134 E C 1.790 178.401 176.600 0.018 0.000 1.000 134 E CA 1.889 58.299 56.400 0.016 0.000 0.804 134 E CB -0.007 29.699 29.700 0.009 0.000 0.740 134 E HN 0.392 nan 8.360 nan 0.000 0.454 135 A N 0.693 123.518 122.820 0.009 0.000 1.873 135 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 135 A C 2.083 179.687 177.584 0.034 0.000 1.186 135 A CA 1.535 53.575 52.037 0.005 0.000 0.616 135 A CB -0.423 18.566 19.000 -0.017 0.000 0.823 135 A HN 0.193 nan 8.150 nan 0.000 0.442 136 M N -0.278 119.343 119.600 0.035 0.000 2.149 136 M HA -0.141 4.338 4.480 -0.000 0.000 0.261 136 M C 1.682 178.025 176.300 0.071 0.000 1.064 136 M CA 2.002 57.334 55.300 0.053 0.000 1.102 136 M CB -0.450 32.172 32.600 0.038 0.000 1.369 136 M HN 0.504 nan 8.290 nan 0.000 0.408 137 E N -1.448 118.788 120.200 0.060 0.000 2.086 137 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 137 E C 1.902 178.554 176.600 0.086 0.000 0.975 137 E CA 1.686 58.126 56.400 0.066 0.000 0.813 137 E CB -0.121 29.608 29.700 0.048 0.000 0.768 137 E HN 0.703 nan 8.360 nan 0.000 0.457 138 T N -1.308 113.295 114.554 0.082 0.000 2.904 138 T HA 0.043 4.393 4.350 -0.000 0.000 0.267 138 T C 2.042 176.834 174.700 0.153 0.000 1.059 138 T CA 0.797 62.957 62.100 0.101 0.000 1.137 138 T CB -0.155 68.758 68.868 0.075 0.000 0.879 138 T HN 0.119 nan 8.240 nan 0.000 0.467 139 A N 1.682 124.603 122.820 0.169 0.000 1.902 139 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 139 A C 2.612 180.332 177.584 0.227 0.000 1.181 139 A CA 2.050 54.257 52.037 0.283 0.000 0.623 139 A CB -1.512 17.659 19.000 0.285 0.000 0.818 139 A HN 0.503 nan 8.150 nan 0.000 0.443 140 T N 0.067 114.737 114.554 0.194 0.000 2.708 140 T HA -0.034 4.316 4.350 -0.000 0.000 0.266 140 T C 2.182 177.049 174.700 0.279 0.000 1.037 140 T CA 1.762 64.011 62.100 0.250 0.000 1.146 140 T CB -0.381 68.605 68.868 0.195 0.000 0.865 140 T HN 0.580 nan 8.240 nan 0.000 0.435 141 A N 0.860 123.797 122.820 0.195 0.000 1.968 141 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 141 A C 2.048 179.736 177.584 0.173 0.000 1.169 141 A CA 1.795 53.936 52.037 0.174 0.000 0.638 141 A CB -0.541 18.534 19.000 0.125 0.000 0.812 141 A HN 0.501 nan 8.150 nan 0.000 0.446 142 D N -0.136 120.369 120.400 0.176 0.000 2.091 142 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 142 D C 1.869 178.240 176.300 0.120 0.000 0.980 142 D CA 1.118 55.219 54.000 0.168 0.000 0.831 142 D CB -0.178 40.773 40.800 0.250 0.000 0.987 142 D HN 0.356 nan 8.370 nan 0.000 0.460 143 L N -0.701 120.561 121.223 0.065 0.000 2.027 143 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 143 L C 2.308 179.118 176.870 -0.100 0.000 1.074 143 L CA 0.771 55.558 54.840 -0.088 0.000 0.745 143 L CB -0.418 41.506 42.059 -0.225 0.000 0.898 143 L HN 0.073 nan 8.230 nan 0.000 0.433 144 F N 0.085 120.044 119.950 0.015 0.000 2.186 144 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 144 F C 2.397 178.198 175.800 0.002 0.000 1.090 144 F CA 1.261 59.259 58.000 -0.004 0.000 1.307 144 F CB -1.030 37.964 39.000 -0.009 0.000 1.019 144 F HN -0.008 nan 8.300 nan 0.000 0.489 145 G N -0.474 108.453 108.800 0.212 0.000 2.453 145 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 145 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 145 G C 1.841 176.800 174.900 0.099 0.000 1.201 145 G CA 1.275 46.464 45.100 0.150 0.000 0.784 145 G HN 0.427 nan 8.290 nan 0.000 0.545 146 S N 0.922 116.665 115.700 0.073 0.000 2.368 146 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 146 S C 1.994 176.614 174.600 0.034 0.000 1.030 146 S CA 1.496 59.724 58.200 0.046 0.000 0.999 146 S CB -0.410 62.825 63.200 0.058 0.000 0.844 146 S HN 0.355 nan 8.310 nan 0.000 0.459 147 N N 1.349 120.061 118.700 0.021 0.000 2.463 147 N HA 0.305 5.045 4.740 -0.000 0.000 0.181 147 N C 1.208 176.709 175.510 -0.015 0.000 1.078 147 N CA 1.025 54.066 53.050 -0.015 0.000 0.902 147 N CB 0.389 38.826 38.487 -0.083 0.000 0.970 147 N HN 0.669 nan 8.380 nan 0.000 0.451 148 A N -0.195 122.645 122.820 0.032 0.000 1.621 148 A HA 0.280 4.600 4.320 -0.000 0.000 0.212 148 A C 1.740 179.341 177.584 0.027 0.000 1.760 148 A CA -0.242 51.820 52.037 0.042 0.000 1.251 148 A CB -0.121 18.944 19.000 0.108 0.000 1.168 148 A HN -0.012 nan 8.150 nan 0.000 0.463 149 I N 0.941 121.536 120.570 0.040 0.000 2.202 149 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 149 I C 2.956 179.069 176.117 -0.007 0.000 1.091 149 I CA 1.318 62.585 61.300 -0.055 0.000 1.368 149 I CB -0.538 37.458 38.000 -0.006 0.000 1.058 149 I HN 0.379 nan 8.210 nan 0.000 0.410 150 A N 1.796 124.683 122.820 0.111 0.000 1.873 150 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 150 A C 0.063 177.708 177.584 0.103 0.000 1.193 150 A CA 2.064 54.197 52.037 0.161 0.000 0.629 150 A CB -2.089 16.965 19.000 0.090 0.000 0.826 150 A HN 0.278 nan 8.150 nan 0.000 0.447 151 P HA -0.182 nan 4.420 nan 0.000 0.218 151 P C 1.424 178.728 177.300 0.008 0.000 1.148 151 P CA 1.358 64.466 63.100 0.012 0.000 0.822 151 P CB -0.184 31.516 31.700 -0.001 0.000 0.784 152 Y N -0.424 119.793 120.300 -0.139 0.000 2.114 152 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 152 Y C 2.004 177.832 175.900 -0.119 0.000 1.143 152 Y CA 1.628 59.596 58.100 -0.220 0.000 1.135 152 Y CB -1.112 37.094 38.460 -0.424 0.000 0.980 152 Y HN -0.200 nan 8.280 nan 0.000 0.499 153 F N 0.043 119.946 119.950 -0.079 0.000 2.171 153 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 153 F C 2.311 178.113 175.800 0.003 0.000 1.090 153 F CA 1.149 59.122 58.000 -0.045 0.000 1.293 153 F CB -1.191 37.979 39.000 0.283 0.000 1.013 153 F HN 0.090 nan 8.300 nan 0.000 0.486 154 L N -0.377 120.954 121.223 0.181 0.000 2.012 154 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 154 L C 2.458 179.370 176.870 0.069 0.000 1.073 154 L CA 1.405 56.311 54.840 0.110 0.000 0.748 154 L CB -0.712 41.384 42.059 0.062 0.000 0.891 154 L HN 0.096 nan 8.230 nan 0.000 0.431 155 I N -0.307 120.242 120.570 -0.036 0.000 2.163 155 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 155 I C 2.692 178.781 176.117 -0.048 0.000 1.085 155 I CA 1.412 62.668 61.300 -0.073 0.000 1.347 155 I CB -0.357 37.563 38.000 -0.134 0.000 1.044 155 I HN 0.273 nan 8.210 nan 0.000 0.408 156 K N 1.240 121.523 120.400 -0.196 0.000 2.009 156 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 156 K C 2.234 178.713 176.600 -0.202 0.000 1.049 156 K CA 1.805 57.937 56.287 -0.257 0.000 0.929 156 K CB -0.191 32.074 32.500 -0.392 0.000 0.714 156 K HN 0.299 nan 8.250 nan 0.000 0.440 157 A N 0.713 123.520 122.820 -0.021 0.000 1.883 157 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 157 A C 2.059 179.691 177.584 0.081 0.000 1.186 157 A CA 1.687 53.728 52.037 0.007 0.000 0.624 157 A CB -0.969 18.056 19.000 0.041 0.000 0.822 157 A HN 0.539 nan 8.150 nan 0.000 0.444 158 F N 1.008 120.957 119.950 -0.002 0.000 2.095 158 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 158 F C 2.537 178.337 175.800 0.000 0.000 1.104 158 F CA 1.392 59.418 58.000 0.043 0.000 1.232 158 F CB -0.566 38.459 39.000 0.042 0.000 0.987 158 F HN 0.259 nan 8.300 nan 0.000 0.475 159 A N -0.309 122.697 122.820 0.310 0.000 1.858 159 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 159 A C 2.147 179.813 177.584 0.138 0.000 1.190 159 A CA 1.947 54.104 52.037 0.200 0.000 0.617 159 A CB -1.550 17.556 19.000 0.177 0.000 0.827 159 A HN 0.676 nan 8.150 nan 0.000 0.443 160 H N -0.961 118.100 119.070 -0.014 0.000 2.319 160 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 160 H C 2.488 177.737 175.328 -0.132 0.000 1.097 160 H CA 1.120 57.138 56.048 -0.051 0.000 1.285 160 H CB 0.027 29.781 29.762 -0.014 0.000 1.368 160 H HN 0.265 nan 8.280 nan 0.000 0.495 161 R N 0.627 121.079 120.500 -0.080 0.000 2.094 161 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 161 R C 2.523 178.682 176.300 -0.235 0.000 1.137 161 R CA 0.928 56.833 56.100 -0.326 0.000 0.943 161 R CB -1.194 28.717 30.300 -0.648 0.000 0.850 161 R HN 0.218 nan 8.270 nan 0.000 0.433 162 V N 1.358 121.130 119.914 -0.236 0.000 2.287 162 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 162 V C 2.556 178.582 176.094 -0.113 0.000 1.053 162 V CA 2.027 64.180 62.300 -0.244 0.000 1.027 162 V CB -1.022 30.483 31.823 -0.529 0.000 0.646 162 V HN 0.384 nan 8.190 nan 0.000 0.447 163 A N 0.407 123.176 122.820 -0.086 0.000 1.972 163 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 163 A C 2.280 179.833 177.584 -0.051 0.000 1.169 163 A CA 1.816 53.821 52.037 -0.053 0.000 0.635 163 A CB -0.974 17.992 19.000 -0.055 0.000 0.810 163 A HN 0.577 nan 8.150 nan 0.000 0.446 164 G N -1.414 107.343 108.800 -0.072 0.000 2.813 164 G HA2 0.224 4.184 3.960 -0.000 0.000 0.209 164 G HA3 0.224 4.184 3.960 -0.000 0.000 0.209 164 G C 0.529 175.404 174.900 -0.041 0.000 1.150 164 G CA 0.757 45.815 45.100 -0.069 0.000 0.785 164 G HN 0.375 nan 8.290 nan 0.000 0.535 165 T N 2.861 117.406 114.554 -0.014 0.000 2.780 165 T HA 0.391 4.741 4.350 -0.000 0.000 0.294 165 T C -2.449 172.303 174.700 0.087 0.000 0.949 165 T CA -0.936 61.194 62.100 0.051 0.000 1.074 165 T CB 1.827 70.764 68.868 0.115 0.000 0.910 165 T HN -0.092 nan 8.240 nan 0.000 0.501 166 P HA 0.124 nan 4.420 nan 0.000 0.264 166 P C 0.598 177.993 177.300 0.158 0.000 1.193 166 P CA -0.115 63.079 63.100 0.156 0.000 0.763 166 P CB 0.410 32.264 31.700 0.256 0.000 0.810 167 A N 4.781 127.656 122.820 0.091 0.000 1.940 167 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 167 A C 1.927 179.533 177.584 0.036 0.000 1.190 167 A CA 1.994 54.072 52.037 0.069 0.000 0.647 167 A CB -1.089 17.937 19.000 0.043 0.000 0.821 167 A HN 0.537 nan 8.150 nan 0.000 0.457 168 K N -1.627 118.753 120.400 -0.033 0.000 2.152 168 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 168 K C 1.404 177.856 176.600 -0.246 0.000 1.048 168 K CA 1.775 57.954 56.287 -0.181 0.000 0.933 168 K CB -0.239 32.069 32.500 -0.320 0.000 0.721 168 K HN 0.796 nan 8.250 nan 0.000 0.447 169 H N -0.874 118.223 119.070 0.045 0.000 2.551 169 H HA 0.168 4.724 4.556 -0.000 0.000 0.271 169 H C -0.111 175.262 175.328 0.076 0.000 0.984 169 H CA -0.291 55.787 56.048 0.051 0.000 1.164 169 H CB 0.411 30.205 29.762 0.054 0.000 1.437 169 H HN -0.068 nan 8.280 nan 0.000 0.550 170 R N 0.653 121.262 120.500 0.182 0.000 2.679 170 R HA 0.236 4.576 4.340 -0.000 0.000 0.269 170 R C 0.867 177.215 176.300 0.081 0.000 1.076 170 R CA 0.007 56.246 56.100 0.232 0.000 1.160 170 R CB 0.535 31.013 30.300 0.296 0.000 1.054 170 R HN 0.268 nan 8.270 nan 0.000 0.507 171 G N -0.526 108.221 108.800 -0.088 0.000 2.684 171 G HA2 0.078 4.038 3.960 -0.000 0.000 0.255 171 G HA3 0.078 4.038 3.960 -0.000 0.000 0.255 171 G C 0.561 175.235 174.900 -0.376 0.000 1.219 171 G CA -0.275 44.583 45.100 -0.403 0.000 0.901 171 G HN 0.681 nan 8.290 nan 0.000 0.548 172 T N -2.949 111.429 114.554 -0.294 0.000 3.085 172 T HA 0.220 4.570 4.350 -0.000 0.000 0.264 172 T C 0.502 175.118 174.700 -0.140 0.000 1.019 172 T CA -0.257 61.750 62.100 -0.155 0.000 0.910 172 T CB 0.141 68.955 68.868 -0.090 0.000 1.059 172 T HN 0.411 nan 8.240 nan 0.000 0.542 173 N N 0.605 119.161 118.700 -0.239 0.000 2.700 173 N HA 0.223 4.963 4.740 -0.000 0.000 0.242 173 N C -1.876 173.605 175.510 -0.048 0.000 1.541 173 N CA -0.514 52.478 53.050 -0.097 0.000 0.764 173 N CB 0.061 38.513 38.487 -0.058 0.000 1.319 173 N HN 0.187 nan 8.380 nan 0.000 0.518 174 Y N 0.490 120.869 120.300 0.131 0.000 2.402 174 Y HA 0.429 4.979 4.550 -0.000 0.000 0.333 174 Y C 0.819 176.808 175.900 0.150 0.000 1.076 174 Y CA -0.100 58.133 58.100 0.223 0.000 1.299 174 Y CB 1.218 39.850 38.460 0.285 0.000 1.197 174 Y HN 0.214 nan 8.280 nan 0.000 0.517 175 S N 4.786 120.659 115.700 0.287 0.000 2.619 175 S HA 0.698 5.168 4.470 -0.000 0.000 0.280 175 S C -1.211 173.348 174.600 -0.068 0.000 1.150 175 S CA -0.629 57.616 58.200 0.075 0.000 0.978 175 S CB 0.317 63.538 63.200 0.036 0.000 1.041 175 S HN 0.537 nan 8.310 nan 0.000 0.485 176 I N 5.292 125.767 120.570 -0.159 0.000 2.406 176 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 176 I C -0.707 175.326 176.117 -0.141 0.000 0.999 176 I CA -0.764 60.388 61.300 -0.247 0.000 1.124 176 I CB 1.639 39.419 38.000 -0.367 0.000 1.289 176 I HN 0.485 nan 8.210 nan 0.000 0.441 177 I N 5.526 126.026 120.570 -0.117 0.000 2.389 177 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 177 I C -0.564 175.514 176.117 -0.065 0.000 0.999 177 I CA -0.598 60.657 61.300 -0.075 0.000 1.129 177 I CB 1.560 39.525 38.000 -0.058 0.000 1.288 177 I HN 0.514 nan 8.210 nan 0.000 0.444 178 N N 6.920 125.588 118.700 -0.053 0.000 2.419 178 N HA 0.369 5.109 4.740 -0.000 0.000 0.277 178 N C -0.336 175.156 175.510 -0.029 0.000 1.006 178 N CA -0.620 52.404 53.050 -0.043 0.000 0.923 178 N CB 1.714 40.174 38.487 -0.044 0.000 1.140 178 N HN 0.359 nan 8.380 nan 0.000 0.488 179 M N 2.733 122.320 119.600 -0.022 0.000 2.193 179 M HA 0.157 4.637 4.480 -0.000 0.000 0.342 179 M C 0.522 176.811 176.300 -0.018 0.000 1.413 179 M CA -0.479 54.813 55.300 -0.012 0.000 1.191 179 M CB -0.261 32.339 32.600 -0.000 0.000 1.633 179 M HN 0.302 nan 8.290 nan 0.000 0.458 180 V N 0.047 119.948 119.914 -0.022 0.000 3.842 180 V HA 0.692 4.812 4.120 -0.000 0.000 0.281 180 V C -0.260 175.821 176.094 -0.021 0.000 1.228 180 V CA -0.739 61.538 62.300 -0.038 0.000 0.897 180 V CB 1.619 33.417 31.823 -0.043 0.000 1.257 180 V HN 0.681 nan 8.190 nan 0.000 0.451 181 D N -1.085 119.297 120.400 -0.030 0.000 2.620 181 D HA 0.609 5.249 4.640 -0.000 0.000 0.252 181 D C 0.571 176.867 176.300 -0.007 0.000 1.207 181 D CA 0.067 54.068 54.000 0.001 0.000 0.884 181 D CB 2.074 42.895 40.800 0.036 0.000 1.262 181 D HN 0.827 nan 8.370 nan 0.000 0.552 182 A N 4.017 126.840 122.820 0.004 0.000 2.070 182 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 182 A C 1.658 179.229 177.584 -0.022 0.000 1.159 182 A CA 1.075 53.111 52.037 -0.003 0.000 0.656 182 A CB -0.157 18.853 19.000 0.016 0.000 0.800 182 A HN 0.580 nan 8.150 nan 0.000 0.453 183 M N -0.007 119.584 119.600 -0.015 0.000 2.441 183 M HA 0.009 4.489 4.480 -0.000 0.000 0.244 183 M C 1.858 178.138 176.300 -0.033 0.000 1.122 183 M CA 1.384 56.651 55.300 -0.055 0.000 1.041 183 M CB -1.357 31.211 32.600 -0.053 0.000 1.438 183 M HN 0.599 nan 8.290 nan 0.000 0.484 184 T N -1.518 113.030 114.554 -0.010 0.000 2.977 184 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 184 T C 1.415 176.102 174.700 -0.021 0.000 1.105 184 T CA 1.109 63.206 62.100 -0.005 0.000 1.116 184 T CB -0.340 68.498 68.868 -0.049 0.000 0.878 184 T HN 0.238 nan 8.240 nan 0.000 0.509 185 N N 1.516 120.195 118.700 -0.036 0.000 2.463 185 N HA 0.045 4.785 4.740 -0.000 0.000 0.181 185 N C 0.445 175.931 175.510 -0.041 0.000 1.078 185 N CA 0.432 53.460 53.050 -0.036 0.000 0.902 185 N CB 0.084 38.547 38.487 -0.040 0.000 0.970 185 N HN 0.641 nan 8.380 nan 0.000 0.451 186 Q N 0.717 120.484 119.800 -0.056 0.000 2.815 186 Q HA 0.310 4.650 4.340 -0.000 0.000 0.329 186 Q C -2.490 173.488 176.000 -0.037 0.000 1.037 186 Q CA -1.625 54.139 55.803 -0.066 0.000 1.002 186 Q CB 1.160 29.821 28.738 -0.128 0.000 1.274 186 Q HN 0.034 nan 8.270 nan 0.000 0.452 187 P HA -0.154 nan 4.420 nan 0.000 0.263 187 P C -0.814 176.522 177.300 0.060 0.000 1.168 187 P CA -0.071 63.056 63.100 0.045 0.000 0.759 187 P CB 0.465 32.195 31.700 0.050 0.000 0.782 188 L N 5.100 126.384 121.223 0.102 0.000 2.361 188 L HA 0.168 4.508 4.340 -0.000 0.000 0.278 188 L C -0.216 176.780 176.870 0.210 0.000 1.113 188 L CA -0.546 54.361 54.840 0.111 0.000 0.849 188 L CB -0.174 41.893 42.059 0.014 0.000 1.155 188 L HN 0.215 nan 8.230 nan 0.000 0.452 189 L N 6.651 127.967 121.223 0.154 0.000 2.700 189 L HA 0.277 4.617 4.340 -0.000 0.000 0.276 189 L C 1.197 178.171 176.870 0.173 0.000 1.200 189 L CA 1.740 56.660 54.840 0.132 0.000 0.951 189 L CB -0.046 42.061 42.059 0.080 0.000 1.226 189 L HN 0.912 nan 8.230 nan 0.000 0.489 190 G N 3.281 112.134 108.800 0.089 0.000 2.179 190 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 190 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 190 G C 0.213 174.984 174.900 -0.214 0.000 0.990 190 G CA 0.215 45.272 45.100 -0.072 0.000 0.646 190 G HN 0.576 nan 8.290 nan 0.000 0.517 191 Y N 1.671 121.958 120.300 -0.020 0.000 2.774 191 Y HA 0.371 4.921 4.550 -0.000 0.000 0.305 191 Y C 2.237 178.157 175.900 0.034 0.000 1.067 191 Y CA 0.527 58.610 58.100 -0.027 0.000 1.304 191 Y CB 0.223 38.671 38.460 -0.020 0.000 1.209 191 Y HN 0.168 nan 8.280 nan 0.000 0.543 192 T N 0.334 114.941 114.554 0.089 0.000 2.665 192 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 192 T C 2.033 176.748 174.700 0.025 0.000 1.035 192 T CA 1.696 63.834 62.100 0.063 0.000 1.151 192 T CB -0.033 68.857 68.868 0.038 0.000 0.862 192 T HN 0.368 nan 8.240 nan 0.000 0.438 193 I N 0.011 120.575 120.570 -0.010 0.000 2.252 193 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 193 I C 2.296 178.244 176.117 -0.282 0.000 1.102 193 I CA 1.488 62.707 61.300 -0.135 0.000 1.385 193 I CB -0.896 37.044 38.000 -0.101 0.000 1.064 193 I HN 0.297 nan 8.210 nan 0.000 0.414 194 Y N 2.395 122.565 120.300 -0.216 0.000 2.128 194 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 194 Y C 2.725 178.555 175.900 -0.115 0.000 1.154 194 Y CA 2.362 60.364 58.100 -0.163 0.000 1.149 194 Y CB -0.742 37.733 38.460 0.025 0.000 0.976 194 Y HN 0.031 nan 8.280 nan 0.000 0.505 195 T N 1.132 115.634 114.554 -0.087 0.000 2.788 195 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 195 T C 1.886 176.455 174.700 -0.218 0.000 1.044 195 T CA 1.975 63.974 62.100 -0.168 0.000 1.139 195 T CB -0.296 68.598 68.868 0.044 0.000 0.867 195 T HN 0.395 nan 8.240 nan 0.000 0.454 196 M N 0.704 120.197 119.600 -0.178 0.000 2.099 196 M HA -0.026 4.454 4.480 -0.000 0.000 0.262 196 M C 2.810 179.013 176.300 -0.162 0.000 1.067 196 M CA 1.519 56.760 55.300 -0.098 0.000 1.124 196 M CB -0.412 32.218 32.600 0.050 0.000 1.353 196 M HN 0.297 nan 8.290 nan 0.000 0.410 197 A N 0.372 122.901 122.820 -0.485 0.000 1.883 197 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 197 A C 2.126 179.557 177.584 -0.255 0.000 1.186 197 A CA 1.529 53.306 52.037 -0.433 0.000 0.624 197 A CB -0.473 18.134 19.000 -0.654 0.000 0.822 197 A HN 0.268 nan 8.150 nan 0.000 0.444 198 K N -0.443 119.722 120.400 -0.393 0.000 2.103 198 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 198 K C 2.053 178.549 176.600 -0.172 0.000 1.048 198 K CA 1.284 57.384 56.287 -0.313 0.000 0.930 198 K CB -1.031 31.197 32.500 -0.453 0.000 0.716 198 K HN 0.500 nan 8.250 nan 0.000 0.444 199 G N 0.982 109.697 108.800 -0.142 0.000 2.408 199 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 199 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 199 G C 1.704 176.577 174.900 -0.044 0.000 1.150 199 G CA 1.006 46.061 45.100 -0.074 0.000 0.776 199 G HN 0.369 nan 8.290 nan 0.000 0.542 200 A N 0.469 123.278 122.820 -0.019 0.000 1.902 200 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 200 A C 2.324 179.893 177.584 -0.026 0.000 1.181 200 A CA 1.584 53.623 52.037 0.003 0.000 0.623 200 A CB -0.436 18.612 19.000 0.081 0.000 0.818 200 A HN 0.401 nan 8.150 nan 0.000 0.443 201 L N 0.183 121.381 121.223 -0.042 0.000 2.083 201 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 201 L C 2.150 178.995 176.870 -0.041 0.000 1.083 201 L CA 2.332 57.146 54.840 -0.043 0.000 0.752 201 L CB -0.672 41.350 42.059 -0.062 0.000 0.899 201 L HN 0.530 nan 8.230 nan 0.000 0.433 202 E N -0.813 119.358 120.200 -0.048 0.000 2.051 202 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 202 E C 2.085 178.666 176.600 -0.032 0.000 0.991 202 E CA 1.059 57.435 56.400 -0.040 0.000 0.799 202 E CB -0.556 29.118 29.700 -0.042 0.000 0.748 202 E HN 0.661 nan 8.360 nan 0.000 0.449 203 G N 1.309 110.089 108.800 -0.033 0.000 2.422 203 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 203 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 203 G C 1.549 176.434 174.900 -0.025 0.000 1.146 203 G CA 0.626 45.708 45.100 -0.030 0.000 0.769 203 G HN 0.159 nan 8.290 nan 0.000 0.547 204 L N 1.163 122.373 121.223 -0.022 0.000 2.083 204 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 204 L C 2.828 179.695 176.870 -0.006 0.000 1.083 204 L CA 2.583 57.423 54.840 -0.001 0.000 0.752 204 L CB -1.075 40.992 42.059 0.013 0.000 0.899 204 L HN 0.181 nan 8.230 nan 0.000 0.433 205 T N -0.146 114.396 114.554 -0.020 0.000 2.652 205 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 205 T C 2.002 176.688 174.700 -0.023 0.000 1.039 205 T CA 1.931 64.015 62.100 -0.027 0.000 1.153 205 T CB -0.239 68.611 68.868 -0.030 0.000 0.863 205 T HN 0.389 nan 8.240 nan 0.000 0.428 206 R N 0.566 121.053 120.500 -0.021 0.000 2.062 206 R HA 0.019 4.359 4.340 -0.000 0.000 0.229 206 R C 3.000 179.292 176.300 -0.014 0.000 1.128 206 R CA 1.349 57.437 56.100 -0.019 0.000 0.960 206 R CB -0.589 29.700 30.300 -0.019 0.000 0.855 206 R HN 0.262 nan 8.270 nan 0.000 0.432 207 S N 0.520 116.214 115.700 -0.009 0.000 2.356 207 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 207 S C 2.065 176.670 174.600 0.008 0.000 1.032 207 S CA 1.266 59.466 58.200 0.000 0.000 1.005 207 S CB -0.135 63.068 63.200 0.004 0.000 0.867 207 S HN 0.435 nan 8.310 nan 0.000 0.449 208 A N 1.484 124.309 122.820 0.009 0.000 1.877 208 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 208 A C 2.474 180.053 177.584 -0.009 0.000 1.186 208 A CA 1.961 54.000 52.037 0.003 0.000 0.620 208 A CB -1.467 17.526 19.000 -0.012 0.000 0.822 208 A HN 0.752 nan 8.150 nan 0.000 0.443 209 A N -0.551 122.258 122.820 -0.019 0.000 1.917 209 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 209 A C 2.180 179.753 177.584 -0.019 0.000 1.182 209 A CA 1.924 53.947 52.037 -0.024 0.000 0.633 209 A CB -0.659 18.321 19.000 -0.033 0.000 0.819 209 A HN 0.686 nan 8.150 nan 0.000 0.448 210 L N -0.282 120.933 121.223 -0.014 0.000 2.005 210 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 210 L C 2.384 179.254 176.870 -0.001 0.000 1.072 210 L CA 2.703 57.536 54.840 -0.011 0.000 0.744 210 L CB -0.566 41.488 42.059 -0.008 0.000 0.895 210 L HN 0.597 nan 8.230 nan 0.000 0.433 211 E N -0.814 119.390 120.200 0.008 0.000 2.150 211 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 211 E C 1.953 178.565 176.600 0.021 0.000 0.985 211 E CA 1.122 57.533 56.400 0.017 0.000 0.814 211 E CB -0.098 29.619 29.700 0.028 0.000 0.752 211 E HN 0.590 nan 8.360 nan 0.000 0.466 212 L N -0.107 121.127 121.223 0.019 0.000 2.567 212 L HA 0.241 4.581 4.340 -0.000 0.000 0.225 212 L C 2.343 179.229 176.870 0.027 0.000 1.119 212 L CA 0.244 55.100 54.840 0.027 0.000 0.871 212 L CB -0.061 42.017 42.059 0.032 0.000 1.036 212 L HN 0.153 nan 8.230 nan 0.000 0.459 213 A N 1.544 124.371 122.820 0.012 0.000 1.927 213 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 213 A C -0.005 177.592 177.584 0.022 0.000 1.185 213 A CA 1.814 53.855 52.037 0.007 0.000 0.639 213 A CB -1.705 17.287 19.000 -0.014 0.000 0.820 213 A HN 0.280 nan 8.150 nan 0.000 0.451 214 P HA -0.117 nan 4.420 nan 0.000 0.217 214 P C 0.956 178.280 177.300 0.040 0.000 1.148 214 P CA 0.869 63.985 63.100 0.028 0.000 0.828 214 P CB -0.102 31.611 31.700 0.022 0.000 0.783 215 L N -1.104 120.145 121.223 0.043 0.000 2.627 215 L HA 0.098 4.438 4.340 -0.000 0.000 0.232 215 L C 0.448 177.380 176.870 0.103 0.000 1.150 215 L CA 0.212 55.084 54.840 0.054 0.000 0.917 215 L CB -0.805 41.265 42.059 0.017 0.000 1.104 215 L HN 0.032 nan 8.230 nan 0.000 0.445 216 Q N 0.074 119.932 119.800 0.096 0.000 2.481 216 Q HA -0.211 4.129 4.340 -0.000 0.000 0.272 216 Q C -0.157 175.951 176.000 0.180 0.000 1.157 216 Q CA 0.707 56.584 55.803 0.123 0.000 0.935 216 Q CB -1.733 27.091 28.738 0.144 0.000 1.338 216 Q HN 0.528 nan 8.270 nan 0.000 0.494 217 I N 1.461 122.117 120.570 0.142 0.000 2.304 217 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 217 I C 0.644 176.810 176.117 0.081 0.000 1.018 217 I CA -0.316 61.086 61.300 0.170 0.000 1.260 217 I CB 0.842 38.929 38.000 0.146 0.000 1.390 217 I HN 0.003 nan 8.210 nan 0.000 0.475 218 R N 5.212 125.756 120.500 0.074 0.000 2.410 218 R HA 0.614 4.954 4.340 -0.000 0.000 0.288 218 R C -0.992 175.292 176.300 -0.027 0.000 1.051 218 R CA -0.639 55.466 56.100 0.009 0.000 1.021 218 R CB 1.555 31.856 30.300 0.002 0.000 1.032 218 R HN 0.348 nan 8.270 nan 0.000 0.481 219 V N 3.441 123.329 119.914 -0.042 0.000 2.482 219 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 219 V C -0.474 175.592 176.094 -0.048 0.000 1.026 219 V CA -0.922 61.341 62.300 -0.061 0.000 0.856 219 V CB 1.427 33.212 31.823 -0.064 0.000 1.001 219 V HN 0.788 nan 8.190 nan 0.000 0.424 220 N N 2.092 120.764 118.700 -0.047 0.000 2.629 220 N HA 0.758 5.498 4.740 -0.000 0.000 0.279 220 N C -0.329 175.163 175.510 -0.030 0.000 1.344 220 N CA -0.383 52.648 53.050 -0.030 0.000 0.789 220 N CB 2.861 41.338 38.487 -0.017 0.000 1.508 220 N HN 0.803 nan 8.380 nan 0.000 0.516 221 G N -0.463 108.327 108.800 -0.017 0.000 2.524 221 G HA2 0.586 4.546 3.960 -0.000 0.000 0.310 221 G HA3 0.586 4.546 3.960 -0.000 0.000 0.310 221 G C -1.293 173.606 174.900 -0.002 0.000 1.279 221 G CA -0.321 44.769 45.100 -0.016 0.000 0.974 221 G HN 0.247 nan 8.290 nan 0.000 0.484 222 V N 0.734 120.647 119.914 -0.002 0.000 2.483 222 V HA 0.741 4.861 4.120 -0.000 0.000 0.297 222 V C 0.449 176.545 176.094 0.003 0.000 1.027 222 V CA -0.513 61.792 62.300 0.009 0.000 0.855 222 V CB 1.770 33.602 31.823 0.015 0.000 0.995 222 V HN 1.026 nan 8.190 nan 0.000 0.424 223 G N 5.871 114.675 108.800 0.006 0.000 2.588 223 G HA2 0.670 4.630 3.960 -0.000 0.000 0.312 223 G HA3 0.670 4.630 3.960 -0.000 0.000 0.312 223 G C -2.987 171.921 174.900 0.013 0.000 1.257 223 G CA -1.474 43.628 45.100 0.004 0.000 0.994 223 G HN 0.485 nan 8.290 nan 0.000 0.498 224 P HA 0.243 nan 4.420 nan 0.000 0.274 224 P C 0.894 178.212 177.300 0.030 0.000 1.246 224 P CA -0.061 63.049 63.100 0.016 0.000 0.795 224 P CB 1.753 33.453 31.700 -0.000 0.000 1.006 225 G N 0.549 109.381 108.800 0.052 0.000 2.651 225 G HA2 0.266 4.226 3.960 -0.000 0.000 0.226 225 G HA3 0.266 4.226 3.960 -0.000 0.000 0.226 225 G C -0.523 174.424 174.900 0.078 0.000 1.542 225 G CA -0.084 45.087 45.100 0.117 0.000 0.868 225 G HN 0.364 nan 8.290 nan 0.000 0.588 226 L N 1.773 123.015 121.223 0.031 0.000 2.342 226 L HA 0.565 4.905 4.340 -0.000 0.000 0.276 226 L C -1.000 175.852 176.870 -0.031 0.000 0.997 226 L CA -0.351 54.472 54.840 -0.029 0.000 0.838 226 L CB 2.219 44.223 42.059 -0.092 0.000 1.224 226 L HN 0.093 nan 8.230 nan 0.000 0.416 227 S N 1.347 117.025 115.700 -0.038 0.000 2.521 227 S HA 0.388 4.858 4.470 -0.000 0.000 0.295 227 S C 0.080 174.659 174.600 -0.036 0.000 1.098 227 S CA -0.649 57.534 58.200 -0.029 0.000 0.999 227 S CB 2.218 65.405 63.200 -0.021 0.000 1.034 227 S HN 0.678 nan 8.310 nan 0.000 0.483 228 V N 0.967 120.865 119.914 -0.027 0.000 5.825 228 V HA -0.203 3.917 4.120 -0.000 0.000 0.234 228 V C -0.306 175.771 176.094 -0.028 0.000 0.670 228 V CA 0.413 62.698 62.300 -0.025 0.000 0.559 228 V CB -2.376 29.436 31.823 -0.017 0.000 0.240 228 V HN 0.724 nan 8.190 nan 0.000 0.545 229 L N 1.292 122.495 121.223 -0.033 0.000 2.490 229 L HA 0.442 4.782 4.340 -0.000 0.000 0.274 229 L C 0.785 177.642 176.870 -0.023 0.000 1.201 229 L CA 0.136 54.958 54.840 -0.030 0.000 0.869 229 L CB 0.917 42.952 42.059 -0.040 0.000 1.123 229 L HN 0.432 nan 8.230 nan 0.000 0.484 241 H N 0.002 119.050 119.070 -0.037 0.000 2.465 241 H HA 0.153 4.709 4.556 -0.000 0.000 0.289 241 H C 2.714 177.952 175.328 -0.150 0.000 1.022 241 H CA 0.263 56.269 56.048 -0.071 0.000 1.340 241 H CB 0.487 30.215 29.762 -0.056 0.000 1.437 241 H HN 0.176 nan 8.280 nan 0.000 0.539 242 R N 1.123 121.592 120.500 -0.051 0.000 2.134 242 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 242 R C 2.522 178.773 176.300 -0.082 0.000 1.143 242 R CA 1.972 58.018 56.100 -0.089 0.000 0.957 242 R CB -0.447 29.810 30.300 -0.073 0.000 0.867 242 R HN 0.373 nan 8.270 nan 0.000 0.441 243 S N 0.577 116.251 115.700 -0.044 0.000 2.500 243 S HA -0.047 4.423 4.470 -0.000 0.000 0.239 243 S C 1.469 176.054 174.600 -0.025 0.000 0.989 243 S CA 0.795 58.981 58.200 -0.023 0.000 0.951 243 S CB 0.025 63.222 63.200 -0.003 0.000 0.759 243 S HN 0.132 nan 8.310 nan 0.000 0.523 244 K N 1.372 121.740 120.400 -0.054 0.000 2.228 244 K HA 0.247 4.567 4.320 -0.000 0.000 0.202 244 K C 0.536 177.092 176.600 -0.074 0.000 1.051 244 K CA 0.109 56.376 56.287 -0.033 0.000 0.960 244 K CB -0.872 31.629 32.500 0.001 0.000 0.743 244 K HN 0.358 nan 8.250 nan 0.000 0.458 245 V N 4.086 123.875 119.914 -0.209 0.000 2.540 245 V HA -0.024 4.096 4.120 -0.000 0.000 0.297 245 V C -1.494 174.568 176.094 -0.054 0.000 1.024 245 V CA -0.607 61.597 62.300 -0.159 0.000 1.105 245 V CB 0.658 32.372 31.823 -0.182 0.000 0.938 245 V HN 0.059 nan 8.190 nan 0.000 0.482 246 P HA -0.050 nan 4.420 nan 0.000 0.217 246 P C 0.276 177.513 177.300 -0.105 0.000 1.150 246 P CA 0.452 63.531 63.100 -0.035 0.000 0.832 246 P CB 0.207 31.897 31.700 -0.017 0.000 0.787 247 L N -0.016 121.099 121.223 -0.180 0.000 2.278 247 L HA 0.188 4.528 4.340 -0.000 0.000 0.287 247 L C -0.126 176.524 176.870 -0.366 0.000 1.072 247 L CA -0.299 54.282 54.840 -0.431 0.000 0.819 247 L CB -1.109 40.594 42.059 -0.593 0.000 1.176 247 L HN 0.126 nan 8.230 nan 0.000 0.435 248 Y N 2.199 122.489 120.300 -0.016 0.000 4.897 248 Y HA -0.364 4.186 4.550 0.000 0.000 0.263 248 Y C 1.136 177.018 175.900 -0.030 0.000 0.945 248 Y CA 0.688 58.775 58.100 -0.022 0.000 1.858 248 Y CB -2.479 35.967 38.460 -0.024 0.000 1.296 248 Y HN 0.732 nan 8.280 nan 0.000 0.490 249 Q N -0.499 119.336 119.800 0.060 0.000 2.435 249 Q HA -0.227 4.113 4.340 -0.000 0.000 0.312 249 Q C 0.321 176.330 176.000 0.015 0.000 1.333 249 Q CA 1.794 57.606 55.803 0.015 0.000 0.883 249 Q CB -1.143 27.604 28.738 0.016 0.000 1.170 249 Q HN 0.836 nan 8.270 nan 0.000 0.443 250 R N -1.191 119.325 120.500 0.026 0.000 2.716 250 R HA 0.566 4.906 4.340 -0.000 0.000 0.271 250 R C -1.299 174.993 176.300 -0.012 0.000 1.028 250 R CA -0.864 55.237 56.100 0.002 0.000 0.883 250 R CB 1.087 31.401 30.300 0.023 0.000 1.250 250 R HN 0.022 nan 8.270 nan 0.000 0.465 251 D N 1.220 121.597 120.400 -0.038 0.000 2.361 251 D HA 0.051 4.691 4.640 -0.000 0.000 0.239 251 D C -0.152 176.149 176.300 0.001 0.000 1.200 251 D CA -0.223 53.755 54.000 -0.037 0.000 0.915 251 D CB 0.963 41.735 40.800 -0.047 0.000 1.170 251 D HN 0.607 nan 8.370 nan 0.000 0.444 252 S N -0.536 115.168 115.700 0.007 0.000 2.672 252 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 252 S C 0.303 174.904 174.600 0.001 0.000 1.207 252 S CA -0.673 57.541 58.200 0.023 0.000 1.002 252 S CB 0.976 64.197 63.200 0.035 0.000 0.998 252 S HN 0.694 nan 8.310 nan 0.000 0.542 253 S N 0.895 116.594 115.700 -0.002 0.000 2.645 253 S HA 0.589 5.059 4.470 -0.000 0.000 0.266 253 S C 1.341 175.940 174.600 -0.002 0.000 1.258 253 S CA -0.414 57.780 58.200 -0.009 0.000 0.990 253 S CB 0.554 63.743 63.200 -0.018 0.000 0.967 253 S HN 1.331 nan 8.310 nan 0.000 0.556 254 A N 1.444 124.262 122.820 -0.003 0.000 1.930 254 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 254 A C 2.388 179.977 177.584 0.008 0.000 1.175 254 A CA 1.663 53.702 52.037 0.002 0.000 0.627 254 A CB -1.683 17.318 19.000 0.002 0.000 0.815 254 A HN 1.356 nan 8.150 nan 0.000 0.443 255 A N 0.044 122.868 122.820 0.006 0.000 1.933 255 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 255 A C 1.825 179.418 177.584 0.015 0.000 1.175 255 A CA 1.589 53.633 52.037 0.011 0.000 0.628 255 A CB -0.572 18.431 19.000 0.006 0.000 0.814 255 A HN 0.639 nan 8.150 nan 0.000 0.444 256 E N -0.526 119.682 120.200 0.013 0.000 2.331 256 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 256 E C 1.648 178.265 176.600 0.028 0.000 1.008 256 E CA 1.132 57.546 56.400 0.023 0.000 0.843 256 E CB -0.118 29.600 29.700 0.031 0.000 0.761 256 E HN 0.500 nan 8.360 nan 0.000 0.507 257 V N 0.285 120.213 119.914 0.024 0.000 2.690 257 V HA -0.145 3.975 4.120 -0.000 0.000 0.240 257 V C 2.351 178.462 176.094 0.028 0.000 1.078 257 V CA 1.354 63.669 62.300 0.025 0.000 1.102 257 V CB 0.138 31.971 31.823 0.017 0.000 0.800 257 V HN 0.290 nan 8.190 nan 0.000 0.479 258 S N 0.287 116.002 115.700 0.024 0.000 2.382 258 S HA -0.251 4.219 4.470 -0.000 0.000 0.228 258 S C 1.584 176.207 174.600 0.039 0.000 1.027 258 S CA 1.626 59.841 58.200 0.025 0.000 0.991 258 S CB -0.577 62.635 63.200 0.020 0.000 0.823 258 S HN 0.536 nan 8.310 nan 0.000 0.469 259 D N 1.533 121.960 120.400 0.044 0.000 2.182 259 D HA -0.054 4.585 4.640 -0.000 0.000 0.201 259 D C 2.027 178.387 176.300 0.101 0.000 0.986 259 D CA 0.969 55.007 54.000 0.064 0.000 0.847 259 D CB -0.452 40.377 40.800 0.048 0.000 0.942 259 D HN 0.376 nan 8.370 nan 0.000 0.467 260 V N 0.419 120.384 119.914 0.085 0.000 2.379 260 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 260 V C 2.664 178.844 176.094 0.144 0.000 1.044 260 V CA 0.837 63.210 62.300 0.122 0.000 1.036 260 V CB -0.393 31.477 31.823 0.077 0.000 0.664 260 V HN 0.051 nan 8.190 nan 0.000 0.453 261 V N 0.140 120.099 119.914 0.076 0.000 2.287 261 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 261 V C 2.364 178.472 176.094 0.022 0.000 1.053 261 V CA 1.893 64.216 62.300 0.037 0.000 1.027 261 V CB -0.621 31.205 31.823 0.006 0.000 0.646 261 V HN 0.372 nan 8.190 nan 0.000 0.447 262 I N -0.362 120.230 120.570 0.037 0.000 2.179 262 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 262 I C 2.304 178.455 176.117 0.057 0.000 1.088 262 I CA 1.535 62.849 61.300 0.023 0.000 1.357 262 I CB -1.450 36.582 38.000 0.053 0.000 1.051 262 I HN 0.381 nan 8.210 nan 0.000 0.409 263 F N 1.626 121.582 119.950 0.010 0.000 2.126 263 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 263 F C 2.306 178.119 175.800 0.022 0.000 1.096 263 F CA 1.618 59.630 58.000 0.021 0.000 1.255 263 F CB -0.450 38.562 39.000 0.020 0.000 0.997 263 F HN -0.043 nan 8.300 nan 0.000 0.479 264 L N -0.794 120.352 121.223 -0.129 0.000 2.265 264 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 264 L C 2.272 179.016 176.870 -0.211 0.000 1.117 264 L CA 0.793 55.506 54.840 -0.211 0.000 0.782 264 L CB -0.830 41.219 42.059 -0.017 0.000 0.914 264 L HN 0.302 nan 8.230 nan 0.000 0.441 265 C N -0.757 118.452 119.300 -0.153 0.000 2.539 265 C HA 0.031 4.491 4.460 -0.000 0.000 0.268 265 C C 1.867 176.817 174.990 -0.067 0.000 1.395 265 C CA -0.185 58.776 59.018 -0.095 0.000 1.757 265 C CB -0.866 26.806 27.740 -0.113 0.000 1.851 265 C HN 0.557 nan 8.230 nan 0.000 0.545 266 S N 1.170 116.773 115.700 -0.161 0.000 2.592 266 S HA 0.160 4.630 4.470 -0.000 0.000 0.271 266 S C 1.188 175.701 174.600 -0.145 0.000 1.326 266 S CA 0.373 58.500 58.200 -0.120 0.000 1.024 266 S CB 0.949 64.070 63.200 -0.131 0.000 0.921 266 S HN 0.572 nan 8.310 nan 0.000 0.527 267 S N 1.680 117.338 115.700 -0.070 0.000 2.469 267 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 267 S C 1.391 175.958 174.600 -0.055 0.000 0.998 267 S CA 0.727 58.896 58.200 -0.051 0.000 0.957 267 S CB -0.556 62.627 63.200 -0.029 0.000 0.764 267 S HN 0.792 nan 8.310 nan 0.000 0.514 268 K N 1.138 121.492 120.400 -0.077 0.000 2.362 268 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 268 K C 1.551 178.105 176.600 -0.076 0.000 1.046 268 K CA 0.923 57.193 56.287 -0.028 0.000 0.952 268 K CB -0.236 32.311 32.500 0.078 0.000 0.753 268 K HN 0.531 nan 8.250 nan 0.000 0.466 269 A N 1.550 124.208 122.820 -0.270 0.000 2.507 269 A HA 0.018 4.338 4.320 -0.000 0.000 0.270 269 A C 1.340 178.881 177.584 -0.071 0.000 1.318 269 A CA -0.220 51.669 52.037 -0.247 0.000 0.924 269 A CB -0.266 18.381 19.000 -0.590 0.000 1.061 269 A HN 0.279 nan 8.150 nan 0.000 0.516 270 K N -1.756 118.640 120.400 -0.007 0.000 2.504 270 K HA -0.076 4.244 4.320 -0.000 0.000 0.195 270 K C 1.052 177.713 176.600 0.102 0.000 1.036 270 K CA 1.017 57.325 56.287 0.036 0.000 0.984 270 K CB -0.309 32.217 32.500 0.043 0.000 0.788 270 K HN 0.388 nan 8.250 nan 0.000 0.488 271 Y N 1.600 121.900 120.300 -0.000 0.000 2.478 271 Y HA 0.323 4.873 4.550 -0.000 0.000 0.261 271 Y C 0.241 176.152 175.900 0.018 0.000 1.127 271 Y CA -0.831 57.278 58.100 0.015 0.000 1.288 271 Y CB 0.502 38.975 38.460 0.022 0.000 1.084 271 Y HN -0.101 nan 8.280 nan 0.000 0.530 272 I N 0.896 121.491 120.570 0.042 0.000 2.371 272 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 272 I C 0.168 176.254 176.117 -0.051 0.000 1.028 272 I CA 0.246 61.549 61.300 0.005 0.000 1.345 272 I CB 0.980 39.011 38.000 0.052 0.000 1.407 272 I HN -0.080 nan 8.210 nan 0.000 0.501 273 T N 3.507 118.017 114.554 -0.073 0.000 2.942 273 T HA 0.503 4.853 4.350 -0.000 0.000 0.327 273 T C 0.270 174.938 174.700 -0.054 0.000 1.360 273 T CA 0.238 62.299 62.100 -0.066 0.000 1.055 273 T CB 1.398 70.215 68.868 -0.086 0.000 1.261 273 T HN 0.959 nan 8.240 nan 0.000 0.485 274 G N 2.311 111.087 108.800 -0.040 0.000 2.143 274 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 274 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 274 G C 0.149 175.036 174.900 -0.021 0.000 0.991 274 G CA 0.874 45.955 45.100 -0.031 0.000 0.689 274 G HN 1.494 nan 8.290 nan 0.000 0.522 275 T N -2.614 111.932 114.554 -0.014 0.000 2.912 275 T HA 0.629 4.979 4.350 -0.000 0.000 0.288 275 T C -0.053 174.648 174.700 0.001 0.000 1.030 275 T CA -0.424 61.675 62.100 -0.002 0.000 1.020 275 T CB 2.536 71.412 68.868 0.012 0.000 1.056 275 T HN 0.604 nan 8.240 nan 0.000 0.480 276 C N 2.633 121.934 119.300 0.001 0.000 2.322 276 C HA 0.676 5.136 4.460 -0.000 0.000 0.324 276 C C 0.149 175.146 174.990 0.011 0.000 1.284 276 C CA -0.740 58.279 59.018 0.002 0.000 1.606 276 C CB 0.342 28.077 27.740 -0.008 0.000 2.251 276 C HN 0.810 nan 8.230 nan 0.000 0.502 277 V N 4.792 124.718 119.914 0.020 0.000 2.350 277 V HA 0.260 4.380 4.120 -0.000 0.000 0.276 277 V C 0.208 176.314 176.094 0.020 0.000 1.028 277 V CA -0.514 61.802 62.300 0.027 0.000 0.860 277 V CB 0.809 32.661 31.823 0.048 0.000 0.990 277 V HN 0.790 nan 8.190 nan 0.000 0.453 278 K N 3.482 123.890 120.400 0.014 0.000 2.368 278 K HA 0.420 4.740 4.320 -0.000 0.000 0.282 278 K C -0.545 176.066 176.600 0.019 0.000 1.035 278 K CA -0.267 56.028 56.287 0.014 0.000 0.973 278 K CB 1.301 33.806 32.500 0.009 0.000 0.957 278 K HN 0.469 nan 8.250 nan 0.000 0.474 279 V N 3.833 123.761 119.914 0.024 0.000 2.361 279 V HA 0.035 4.155 4.120 -0.000 0.000 0.252 279 V C -0.361 175.755 176.094 0.036 0.000 0.986 279 V CA -0.470 61.846 62.300 0.028 0.000 1.033 279 V CB 0.171 32.011 31.823 0.029 0.000 1.282 279 V HN 0.891 nan 8.190 nan 0.000 0.514 280 D N 0.729 121.154 120.400 0.040 0.000 2.527 280 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 280 D C 1.403 177.740 176.300 0.062 0.000 1.217 280 D CA 0.332 54.373 54.000 0.069 0.000 0.819 280 D CB 0.630 41.489 40.800 0.099 0.000 1.061 280 D HN 0.531 nan 8.370 nan 0.000 0.515 281 G N 0.617 109.427 108.800 0.017 0.000 2.233 281 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.270 281 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.270 281 G C 1.263 176.147 174.900 -0.027 0.000 1.011 281 G CA 0.760 45.835 45.100 -0.042 0.000 0.762 281 G HN 1.448 nan 8.290 nan 0.000 0.511 282 G N -1.969 106.842 108.800 0.017 0.000 2.159 282 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.256 282 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.256 282 G C 0.921 175.881 174.900 0.101 0.000 0.977 282 G CA 1.149 46.266 45.100 0.028 0.000 0.652 282 G HN 1.401 nan 8.290 nan 0.000 0.531 283 Y N 2.618 122.899 120.300 -0.032 0.000 2.207 283 Y HA -0.167 4.383 4.550 -0.000 0.000 0.287 283 Y C 2.802 178.691 175.900 -0.019 0.000 1.156 283 Y CA 2.221 60.308 58.100 -0.022 0.000 1.182 283 Y CB -0.580 37.870 38.460 -0.016 0.000 0.979 283 Y HN 0.648 nan 8.280 nan 0.000 0.521 284 S N -0.736 114.934 115.700 -0.050 0.000 2.507 284 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 284 S C 1.776 176.320 174.600 -0.093 0.000 0.988 284 S CA 1.098 59.215 58.200 -0.139 0.000 0.944 284 S CB -0.875 62.277 63.200 -0.080 0.000 0.762 284 S HN 0.493 nan 8.310 nan 0.000 0.526 285 L N 2.071 123.270 121.223 -0.040 0.000 2.554 285 L HA 0.120 4.460 4.340 -0.000 0.000 0.226 285 L C 1.539 178.392 176.870 -0.027 0.000 1.137 285 L CA 0.423 55.246 54.840 -0.028 0.000 0.863 285 L CB -0.967 41.087 42.059 -0.009 0.000 0.985 285 L HN 0.454 nan 8.230 nan 0.000 0.451 286 T N -0.485 114.048 114.554 -0.035 0.000 2.816 286 T HA 0.481 4.830 4.350 -0.000 0.000 0.282 286 T C 0.083 174.755 174.700 -0.048 0.000 0.993 286 T CA -0.749 61.343 62.100 -0.013 0.000 0.994 286 T CB 1.426 70.327 68.868 0.054 0.000 1.025 286 T HN 0.333 nan 8.240 nan 0.000 0.529 287 R N -0.175 120.313 120.500 -0.020 0.000 2.808 287 R HA 0.774 5.114 4.340 -0.000 0.000 0.272 287 R C -0.285 176.012 176.300 -0.007 0.000 0.995 287 R CA -1.224 54.861 56.100 -0.025 0.000 0.917 287 R CB 1.245 31.535 30.300 -0.018 0.000 1.217 287 R HN 0.793 nan 8.270 nan 0.000 0.471 288 A N 0.000 122.814 122.820 -0.009 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.039 52.037 0.004 0.000 0.836 288 A CB 0.000 19.000 19.000 0.000 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486