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 2a3b_1_A DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQ 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.588 177.584 0.007 0.000 1.274 39 A CA 0.000 52.042 52.037 0.008 0.000 0.836 39 A CB 0.000 19.006 19.000 0.009 0.000 0.831 40 S N 0.302 116.011 115.700 0.014 0.000 2.537 40 S HA 0.655 5.125 4.470 0.000 0.000 0.270 40 S C -0.194 174.411 174.600 0.008 0.000 1.142 40 S CA 0.316 58.521 58.200 0.007 0.000 0.870 40 S CB 1.434 64.638 63.200 0.006 0.000 1.112 40 S HN 1.722 nan 8.310 nan 0.000 0.466 41 S N 1.227 116.921 115.700 -0.010 0.000 2.624 41 S HA 0.909 5.379 4.470 0.000 0.000 0.263 41 S C 0.676 175.245 174.600 -0.052 0.000 1.287 41 S CA 0.060 58.244 58.200 -0.027 0.000 0.990 41 S CB 0.467 63.641 63.200 -0.044 0.000 0.950 41 S HN 2.236 nan 8.310 nan 0.000 0.561 42 G N -0.320 108.423 108.800 -0.095 0.000 2.327 42 G HA2 0.354 4.314 3.960 0.000 0.000 0.291 42 G HA3 0.354 4.314 3.960 0.000 0.000 0.291 42 G C -1.843 172.955 174.900 -0.169 0.000 1.290 42 G CA -1.040 43.961 45.100 -0.166 0.000 0.857 42 G HN 0.614 nan 8.290 nan 0.000 0.520 43 Y N 0.838 121.185 120.300 0.078 0.000 2.326 43 Y HA 0.592 5.142 4.550 0.000 0.000 0.333 43 Y C 1.562 177.395 175.900 -0.113 0.000 1.240 43 Y CA 0.079 58.187 58.100 0.013 0.000 1.365 43 Y CB 0.663 39.186 38.460 0.105 0.000 1.289 43 Y HN 0.332 nan 8.280 nan 0.000 0.548 44 R N 0.477 120.947 120.500 -0.050 0.000 2.598 44 R HA 0.596 4.936 4.340 0.000 0.000 0.279 44 R C -0.744 175.393 176.300 -0.271 0.000 0.984 44 R CA -0.922 55.040 56.100 -0.229 0.000 0.999 44 R CB 1.668 31.720 30.300 -0.412 0.000 1.114 44 R HN 0.556 nan 8.270 nan 0.000 0.493 45 S N 1.601 117.112 115.700 -0.314 0.000 2.745 45 S HA 0.369 4.840 4.470 0.000 0.000 0.283 45 S C -1.030 173.625 174.600 0.092 0.000 1.170 45 S CA -0.633 57.498 58.200 -0.115 0.000 1.119 45 S CB 0.754 63.785 63.200 -0.283 0.000 1.035 45 S HN 0.300 nan 8.310 nan 0.000 0.483 46 V N 4.935 124.944 119.914 0.159 0.000 2.513 46 V HA 0.788 4.909 4.120 0.000 0.000 0.299 46 V C -0.218 176.066 176.094 0.317 0.000 1.035 46 V CA -0.689 61.732 62.300 0.202 0.000 0.889 46 V CB 1.601 33.488 31.823 0.106 0.000 0.988 46 V HN 0.617 nan 8.190 nan 0.000 0.440 47 V N 4.724 124.791 119.914 0.254 0.000 2.888 47 V HA 0.567 4.687 4.120 0.000 0.000 0.309 47 V C -1.633 174.545 176.094 0.141 0.000 1.114 47 V CA -0.584 61.894 62.300 0.298 0.000 0.940 47 V CB 2.407 34.407 31.823 0.295 0.000 1.021 47 V HN 0.756 nan 8.190 nan 0.000 0.426 48 Y N 5.076 125.438 120.300 0.105 0.000 2.316 48 Y HA 0.471 5.021 4.550 0.000 0.000 0.331 48 Y C -0.267 175.504 175.900 -0.216 0.000 1.083 48 Y CA 0.180 58.228 58.100 -0.086 0.000 1.206 48 Y CB 1.398 39.695 38.460 -0.272 0.000 1.195 48 Y HN 0.626 nan 8.280 nan 0.000 0.497 49 F N 5.271 125.131 119.950 -0.150 0.000 2.427 49 F HA 0.553 5.080 4.527 0.000 0.000 0.348 49 F C -0.819 174.690 175.800 -0.485 0.000 1.125 49 F CA -1.256 56.613 58.000 -0.219 0.000 0.989 49 F CB 0.629 39.605 39.000 -0.041 0.000 1.165 49 F HN 0.221 nan 8.300 nan 0.000 0.442 50 V N 4.362 123.495 119.914 -1.303 0.000 2.439 50 V HA 0.300 4.420 4.120 0.000 0.000 0.282 50 V C 0.756 176.057 176.094 -1.323 0.000 1.039 50 V CA -0.538 60.844 62.300 -1.530 0.000 0.913 50 V CB 1.211 31.607 31.823 -2.378 0.000 0.983 50 V HN 0.867 nan 8.190 nan 0.000 0.460 51 N N 4.305 122.528 118.700 -0.795 0.000 2.443 51 N HA -0.166 4.574 4.740 0.000 0.000 0.184 51 N C 1.095 176.571 175.510 -0.057 0.000 1.037 51 N CA 1.775 54.674 53.050 -0.252 0.000 0.896 51 N CB -0.659 37.785 38.487 -0.072 0.000 0.959 51 N HN 0.991 nan 8.380 nan 0.000 0.442 52 W N -1.344 119.907 121.300 -0.081 0.000 3.180 52 W HA 0.611 5.271 4.660 0.000 0.000 0.254 52 W C 1.587 178.058 176.519 -0.081 0.000 1.318 52 W CA -0.188 57.219 57.345 0.103 0.000 1.608 52 W CB -0.351 29.195 29.460 0.143 0.000 1.124 52 W HN 0.102 nan 8.180 nan 0.000 0.694 53 A N 2.365 124.860 122.820 -0.542 0.000 2.121 53 A HA -0.108 4.212 4.320 0.000 0.000 0.218 53 A C 1.953 179.384 177.584 -0.254 0.000 1.154 53 A CA 1.440 53.168 52.037 -0.515 0.000 0.679 53 A CB -1.016 17.519 19.000 -0.774 0.000 0.795 53 A HN 0.698 nan 8.150 nan 0.000 0.458 54 I N -4.364 116.058 120.570 -0.246 0.000 3.001 54 I HA -0.048 4.122 4.170 0.000 0.000 0.268 54 I C 1.630 177.617 176.117 -0.216 0.000 1.267 54 I CA 0.609 61.791 61.300 -0.197 0.000 1.472 54 I CB -0.319 37.544 38.000 -0.228 0.000 1.089 54 I HN 0.236 nan 8.210 nan 0.000 0.468 55 Y N 2.080 122.425 120.300 0.077 0.000 2.976 55 Y HA 0.379 4.929 4.550 0.000 0.000 0.214 55 Y C 2.708 178.602 175.900 -0.009 0.000 0.927 55 Y CA 1.092 59.234 58.100 0.070 0.000 1.000 55 Y CB -1.345 37.168 38.460 0.089 0.000 1.069 55 Y HN -0.078 nan 8.280 nan 0.000 0.462 56 G N 0.030 108.909 108.800 0.131 0.000 2.469 56 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 56 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 56 G C 1.533 176.265 174.900 -0.281 0.000 1.150 56 G CA 1.008 46.107 45.100 -0.002 0.000 0.763 56 G HN 0.314 nan 8.290 nan 0.000 0.561 57 R N -0.318 119.797 120.500 -0.641 0.000 2.285 57 R HA 0.007 4.347 4.340 0.000 0.000 0.213 57 R C 1.135 177.365 176.300 -0.117 0.000 1.068 57 R CA 0.471 56.201 56.100 -0.618 0.000 1.004 57 R CB -0.211 29.658 30.300 -0.719 0.000 0.873 57 R HN 0.369 nan 8.270 nan 0.000 0.467 58 N N 0.785 119.465 118.700 -0.033 0.000 2.714 58 N HA -0.259 4.482 4.740 0.000 0.000 0.252 58 N C -1.427 174.152 175.510 0.115 0.000 1.014 58 N CA 0.768 53.858 53.050 0.066 0.000 0.735 58 N CB -1.213 37.337 38.487 0.105 0.000 0.924 58 N HN 0.461 nan 8.380 nan 0.000 0.540 59 H N 0.111 119.157 119.070 -0.039 0.000 2.547 59 H HA 0.677 5.233 4.556 0.000 0.000 0.342 59 H C -0.519 174.887 175.328 0.130 0.000 1.048 59 H CA -0.627 55.422 56.048 0.002 0.000 1.204 59 H CB 0.678 30.372 29.762 -0.114 0.000 1.493 59 H HN 0.352 nan 8.280 nan 0.000 0.511 60 N N 4.488 123.080 118.700 -0.179 0.000 2.453 60 N HA 0.259 4.999 4.740 0.000 0.000 0.290 60 N C -2.129 173.188 175.510 -0.322 0.000 1.250 60 N CA -1.799 51.222 53.050 -0.049 0.000 0.815 60 N CB 1.892 40.399 38.487 0.033 0.000 1.381 60 N HN 0.365 nan 8.380 nan 0.000 0.510 61 P HA -0.153 nan 4.420 nan 0.000 0.218 61 P C 0.537 177.577 177.300 -0.433 0.000 1.148 61 P CA 1.399 64.061 63.100 -0.730 0.000 0.822 61 P CB 0.239 31.476 31.700 -0.773 0.000 0.784 62 Q N -0.710 118.856 119.800 -0.389 0.000 2.297 62 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 62 Q C 1.424 177.318 176.000 -0.177 0.000 0.981 62 Q CA 1.225 56.865 55.803 -0.273 0.000 0.876 62 Q CB -0.768 27.811 28.738 -0.265 0.000 0.921 62 Q HN 0.353 nan 8.270 nan 0.000 0.446 63 D N -0.397 119.895 120.400 -0.181 0.000 2.347 63 D HA 0.011 4.651 4.640 0.000 0.000 0.213 63 D C 0.066 176.366 176.300 0.001 0.000 0.985 63 D CA 0.194 54.153 54.000 -0.069 0.000 0.879 63 D CB 0.177 40.956 40.800 -0.034 0.000 0.919 63 D HN 0.266 nan 8.370 nan 0.000 0.526 64 L N 2.637 123.830 121.223 -0.051 0.000 2.485 64 L HA 0.064 4.405 4.340 0.000 0.000 0.275 64 L C -1.614 175.260 176.870 0.006 0.000 1.207 64 L CA -0.987 53.865 54.840 0.020 0.000 0.855 64 L CB 0.136 42.178 42.059 -0.027 0.000 1.114 64 L HN -0.168 nan 8.230 nan 0.000 0.485 65 P HA 0.023 nan 4.420 nan 0.000 0.225 65 P C 0.979 178.296 177.300 0.028 0.000 1.813 65 P CA -0.221 62.890 63.100 0.017 0.000 1.013 65 P CB 0.220 31.925 31.700 0.008 0.000 1.961 66 V N -0.732 119.187 119.914 0.007 0.000 2.546 66 V HA -0.208 3.912 4.120 0.000 0.000 0.254 66 V C 1.838 177.957 176.094 0.042 0.000 1.076 66 V CA 1.576 63.882 62.300 0.010 0.000 1.087 66 V CB -1.157 30.647 31.823 -0.032 0.000 0.674 66 V HN 0.124 nan 8.190 nan 0.000 0.470 67 E N 0.767 120.992 120.200 0.042 0.000 2.418 67 E HA -0.005 4.346 4.350 0.000 0.000 0.197 67 E C 1.986 178.670 176.600 0.140 0.000 1.026 67 E CA 0.658 57.097 56.400 0.064 0.000 0.862 67 E CB -0.111 29.605 29.700 0.027 0.000 0.799 67 E HN 0.699 nan 8.360 nan 0.000 0.518 68 R N -0.126 120.476 120.500 0.170 0.000 2.509 68 R HA 0.324 4.664 4.340 0.000 0.000 0.300 68 R C 0.132 176.666 176.300 0.390 0.000 0.985 68 R CA -0.045 56.241 56.100 0.311 0.000 1.092 68 R CB 0.657 31.059 30.300 0.171 0.000 1.237 68 R HN -0.035 nan 8.270 nan 0.000 0.546 69 L N -0.784 120.584 121.223 0.241 0.000 2.354 69 L HA 0.388 4.728 4.340 0.000 0.000 0.264 69 L C 1.151 178.014 176.870 -0.012 0.000 1.008 69 L CA -0.498 54.397 54.840 0.092 0.000 0.819 69 L CB 2.284 44.397 42.059 0.089 0.000 1.339 69 L HN 0.009 nan 8.230 nan 0.000 0.420 70 T N -3.904 110.566 114.554 -0.138 0.000 2.978 70 T HA 0.235 4.585 4.350 0.000 0.000 0.248 70 T C 0.205 174.661 174.700 -0.407 0.000 1.018 70 T CA 0.181 62.135 62.100 -0.244 0.000 1.026 70 T CB 0.067 68.764 68.868 -0.285 0.000 1.032 70 T HN 0.556 nan 8.240 nan 0.000 0.485 71 H N -0.209 118.873 119.070 0.021 0.000 2.865 71 H HA 0.713 5.269 4.556 0.000 0.000 0.362 71 H C -1.492 173.882 175.328 0.076 0.000 1.114 71 H CA -0.730 55.368 56.048 0.083 0.000 1.208 71 H CB 2.188 32.047 29.762 0.162 0.000 1.727 71 H HN 0.031 nan 8.280 nan 0.000 0.534 72 V N 4.149 124.170 119.914 0.178 0.000 2.459 72 V HA 0.310 4.430 4.120 0.000 0.000 0.295 72 V C -0.379 175.780 176.094 0.107 0.000 1.029 72 V CA -0.735 61.644 62.300 0.130 0.000 0.874 72 V CB 1.570 33.454 31.823 0.101 0.000 0.985 72 V HN 0.547 nan 8.190 nan 0.000 0.438 73 L N 5.059 126.285 121.223 0.006 0.000 2.276 73 L HA 0.440 4.780 4.340 0.000 0.000 0.286 73 L C -0.913 175.981 176.870 0.040 0.000 1.024 73 L CA -0.613 54.177 54.840 -0.084 0.000 0.826 73 L CB 0.837 42.597 42.059 -0.498 0.000 1.211 73 L HN 0.610 nan 8.230 nan 0.000 0.422 74 Y N 3.658 123.942 120.300 -0.027 0.000 2.452 74 Y HA 0.508 5.058 4.550 0.000 0.000 0.348 74 Y C 0.211 176.087 175.900 -0.039 0.000 0.985 74 Y CA -0.668 57.449 58.100 0.028 0.000 1.214 74 Y CB 0.830 39.349 38.460 0.098 0.000 1.136 74 Y HN 0.606 nan 8.280 nan 0.000 0.523 75 A N 6.307 128.801 122.820 -0.542 0.000 2.324 75 A HA 0.784 5.104 4.320 0.000 0.000 0.330 75 A C -1.737 175.555 177.584 -0.488 0.000 1.165 75 A CA -0.400 51.204 52.037 -0.722 0.000 0.813 75 A CB 0.469 18.592 19.000 -1.462 0.000 1.197 75 A HN 0.623 nan 8.150 nan 0.000 0.484 76 F N 0.259 120.302 119.950 0.155 0.000 2.588 76 F HA 0.662 5.189 4.527 0.000 0.000 0.310 76 F C 0.518 176.446 175.800 0.214 0.000 1.082 76 F CA -0.413 57.725 58.000 0.229 0.000 0.929 76 F CB 2.235 41.434 39.000 0.331 0.000 1.254 76 F HN 0.772 nan 8.300 nan 0.000 0.455 77 A N 2.015 125.040 122.820 0.342 0.000 2.279 77 A HA 0.645 4.965 4.320 0.000 0.000 0.303 77 A C -0.471 177.050 177.584 -0.104 0.000 1.108 77 A CA -0.397 51.668 52.037 0.046 0.000 0.830 77 A CB 0.754 19.738 19.000 -0.027 0.000 1.106 77 A HN 0.696 nan 8.150 nan 0.000 0.493 78 N N -0.652 117.654 118.700 -0.656 0.000 2.563 78 N HA 0.683 5.423 4.740 0.000 0.000 0.288 78 N C -1.418 173.629 175.510 -0.772 0.000 1.246 78 N CA -0.419 52.049 53.050 -0.970 0.000 0.946 78 N CB 1.724 39.223 38.487 -1.647 0.000 1.213 78 N HN 0.345 nan 8.380 nan 0.000 0.578 79 V N 1.529 121.118 119.914 -0.542 0.000 2.638 79 V HA 0.470 4.590 4.120 0.000 0.000 0.306 79 V C -0.176 175.877 176.094 -0.067 0.000 1.052 79 V CA -0.942 61.199 62.300 -0.265 0.000 0.885 79 V CB 1.791 33.390 31.823 -0.372 0.000 0.999 79 V HN 0.507 nan 8.190 nan 0.000 0.424 80 R N 5.420 125.960 120.500 0.067 0.000 2.248 80 R HA 0.231 4.571 4.340 0.000 0.000 0.328 80 R C -1.602 174.670 176.300 -0.047 0.000 1.067 80 R CA -1.685 54.417 56.100 0.003 0.000 0.924 80 R CB 1.370 31.639 30.300 -0.051 0.000 1.013 80 R HN 0.494 nan 8.270 nan 0.000 0.454 81 P HA -0.142 nan 4.420 nan 0.000 0.220 81 P C 0.363 177.634 177.300 -0.048 0.000 1.148 81 P CA 1.173 64.225 63.100 -0.081 0.000 0.803 81 P CB 0.519 32.163 31.700 -0.093 0.000 0.782 82 E N -0.512 119.662 120.200 -0.042 0.000 2.230 82 E HA -0.028 4.322 4.350 0.000 0.000 0.192 82 E C 1.868 178.458 176.600 -0.018 0.000 0.987 82 E CA 1.645 58.027 56.400 -0.030 0.000 0.841 82 E CB -0.605 29.074 29.700 -0.036 0.000 0.783 82 E HN 0.442 nan 8.360 nan 0.000 0.481 83 T N -4.382 110.162 114.554 -0.018 0.000 2.959 83 T HA 0.348 4.698 4.350 0.000 0.000 0.254 83 T C 1.512 176.230 174.700 0.030 0.000 1.003 83 T CA 0.683 62.781 62.100 -0.002 0.000 0.950 83 T CB 0.792 69.647 68.868 -0.022 0.000 1.090 83 T HN 0.174 nan 8.240 nan 0.000 0.503 84 G N 1.745 110.571 108.800 0.043 0.000 2.179 84 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 84 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 84 G C -0.150 174.809 174.900 0.098 0.000 0.977 84 G CA 0.291 45.468 45.100 0.128 0.000 0.641 84 G HN 0.919 nan 8.290 nan 0.000 0.533 85 E N 0.510 120.724 120.200 0.023 0.000 2.376 85 E HA 0.377 4.727 4.350 0.000 0.000 0.266 85 E C 0.161 176.752 176.600 -0.015 0.000 1.009 85 E CA -0.371 56.022 56.400 -0.011 0.000 0.902 85 E CB 0.659 30.339 29.700 -0.033 0.000 0.972 85 E HN 0.143 nan 8.360 nan 0.000 0.439 86 V N 6.322 126.151 119.914 -0.142 0.000 2.439 86 V HA 0.311 4.431 4.120 0.000 0.000 0.282 86 V C -0.707 175.396 176.094 0.014 0.000 1.039 86 V CA -0.317 61.842 62.300 -0.236 0.000 0.913 86 V CB 0.338 31.842 31.823 -0.531 0.000 0.983 86 V HN 0.607 nan 8.190 nan 0.000 0.460 87 Y N 3.129 123.328 120.300 -0.169 0.000 2.571 87 Y HA 0.765 5.315 4.550 0.000 0.000 0.341 87 Y C -0.771 175.110 175.900 -0.031 0.000 1.076 87 Y CA -2.001 56.047 58.100 -0.087 0.000 1.029 87 Y CB 1.182 39.589 38.460 -0.088 0.000 1.308 87 Y HN 0.360 nan 8.280 nan 0.000 0.461 88 M N 2.186 121.854 119.600 0.113 0.000 2.243 88 M HA 0.208 4.688 4.480 0.000 0.000 0.341 88 M C 0.861 177.231 176.300 0.116 0.000 1.130 88 M CA 0.365 55.733 55.300 0.113 0.000 1.162 88 M CB 0.880 33.598 32.600 0.197 0.000 1.497 88 M HN 0.991 nan 8.290 nan 0.000 0.456 89 T N -3.250 111.369 114.554 0.107 0.000 3.040 89 T HA 0.141 4.491 4.350 0.000 0.000 0.250 89 T C 0.090 174.922 174.700 0.220 0.000 1.058 89 T CA -0.080 62.099 62.100 0.131 0.000 0.988 89 T CB 0.175 69.113 68.868 0.116 0.000 0.993 89 T HN 0.584 nan 8.240 nan 0.000 0.519 90 D N 1.420 121.974 120.400 0.257 0.000 2.411 90 D HA 0.224 4.864 4.640 0.000 0.000 0.239 90 D C 1.194 177.671 176.300 0.295 0.000 1.307 90 D CA 0.057 54.238 54.000 0.302 0.000 0.930 90 D CB 1.331 42.358 40.800 0.379 0.000 1.395 90 D HN 0.160 nan 8.370 nan 0.000 0.536 91 S N 1.955 117.812 115.700 0.262 0.000 2.383 91 S HA -0.180 4.290 4.470 0.000 0.000 0.229 91 S C 1.907 176.648 174.600 0.235 0.000 1.030 91 S CA 0.525 58.859 58.200 0.224 0.000 1.002 91 S CB -0.498 62.824 63.200 0.203 0.000 0.829 91 S HN 0.623 nan 8.310 nan 0.000 0.467 92 W N 2.567 123.968 121.300 0.169 0.000 2.354 92 W HA 0.062 4.722 4.660 0.000 0.000 0.315 92 W C 2.728 179.342 176.519 0.159 0.000 1.206 92 W CA 1.608 59.053 57.345 0.167 0.000 1.290 92 W CB -0.790 28.783 29.460 0.190 0.000 1.152 92 W HN 0.373 nan 8.180 nan 0.000 0.489 93 A N -0.011 122.970 122.820 0.270 0.000 1.898 93 A HA -0.193 4.127 4.320 0.000 0.000 0.216 93 A C 1.737 179.343 177.584 0.037 0.000 1.181 93 A CA 2.069 54.146 52.037 0.067 0.000 0.620 93 A CB -0.973 18.187 19.000 0.267 0.000 0.819 93 A HN 0.312 nan 8.150 nan 0.000 0.442 94 D N -0.176 120.312 120.400 0.147 0.000 2.097 94 D HA -0.086 4.554 4.640 0.000 0.000 0.197 94 D C 1.705 177.967 176.300 -0.063 0.000 0.984 94 D CA 1.975 56.058 54.000 0.138 0.000 0.826 94 D CB -0.185 40.743 40.800 0.213 0.000 0.973 94 D HN 0.726 nan 8.370 nan 0.000 0.460 95 I N -3.482 117.033 120.570 -0.091 0.000 4.442 95 I HA 0.299 4.469 4.170 0.000 0.000 0.331 95 I C 0.981 177.014 176.117 -0.140 0.000 1.364 95 I CA -0.140 61.046 61.300 -0.190 0.000 1.207 95 I CB 0.531 38.395 38.000 -0.225 0.000 1.298 95 I HN -0.271 nan 8.210 nan 0.000 0.463 96 E N 1.849 121.952 120.200 -0.162 0.000 2.330 96 E HA 0.151 4.501 4.350 0.000 0.000 0.200 96 E C 0.552 176.968 176.600 -0.306 0.000 0.922 96 E CA -0.268 56.068 56.400 -0.106 0.000 0.935 96 E CB 0.518 30.251 29.700 0.054 0.000 0.917 96 E HN 0.282 nan 8.360 nan 0.000 0.491 97 K N 1.680 121.552 120.400 -0.881 0.000 2.511 97 K HA -0.038 4.282 4.320 0.000 0.000 0.280 97 K C -1.018 175.276 176.600 -0.509 0.000 1.008 97 K CA 0.271 55.931 56.287 -1.044 0.000 1.050 97 K CB 0.305 31.867 32.500 -1.563 0.000 0.889 97 K HN -0.039 nan 8.250 nan 0.000 0.484 98 H N 2.855 121.596 119.070 -0.547 0.000 2.519 98 H HA 0.229 4.785 4.556 0.000 0.000 0.316 98 H C -1.002 174.082 175.328 -0.406 0.000 1.065 98 H CA -0.174 55.523 56.048 -0.584 0.000 1.264 98 H CB 0.407 29.585 29.762 -0.973 0.000 1.413 98 H HN 0.428 nan 8.280 nan 0.000 0.465 99 Y N 2.850 123.042 120.300 -0.179 0.000 2.458 99 Y HA 0.316 4.866 4.550 0.000 0.000 0.322 99 Y C -1.809 174.044 175.900 -0.078 0.000 1.259 99 Y CA -2.636 55.408 58.100 -0.093 0.000 1.302 99 Y CB 0.390 38.778 38.460 -0.119 0.000 1.314 99 Y HN 0.564 nan 8.280 nan 0.000 0.509 100 P HA 0.109 nan 4.420 nan 0.000 0.263 100 P C 0.386 177.710 177.300 0.040 0.000 1.195 100 P CA 1.734 64.886 63.100 0.086 0.000 0.762 100 P CB 0.311 32.062 31.700 0.083 0.000 0.799 101 G N 2.199 111.005 108.800 0.011 0.000 2.201 101 G HA2 -0.152 3.808 3.960 0.000 0.000 0.212 101 G HA3 -0.152 3.808 3.960 0.000 0.000 0.212 101 G C -0.306 174.560 174.900 -0.056 0.000 0.994 101 G CA -0.493 44.599 45.100 -0.014 0.000 0.644 101 G HN 0.492 nan 8.290 nan 0.000 0.508 102 D N 1.383 121.696 120.400 -0.145 0.000 2.280 102 D HA 0.528 5.168 4.640 0.000 0.000 0.243 102 D C 0.366 176.404 176.300 -0.436 0.000 1.129 102 D CA 0.261 54.046 54.000 -0.359 0.000 0.848 102 D CB 1.622 41.962 40.800 -0.768 0.000 1.107 102 D HN 0.159 nan 8.370 nan 0.000 0.471 103 S N 1.878 117.415 115.700 -0.272 0.000 2.572 103 S HA 0.057 4.527 4.470 0.000 0.000 0.279 103 S C 0.535 175.002 174.600 -0.222 0.000 1.341 103 S CA -0.273 57.846 58.200 -0.135 0.000 1.043 103 S CB 0.538 63.753 63.200 0.026 0.000 0.887 103 S HN 0.522 nan 8.310 nan 0.000 0.516 104 W N 1.698 123.021 121.300 0.039 0.000 2.872 104 W HA 0.153 4.813 4.660 0.000 0.000 0.266 104 W C 2.217 178.754 176.519 0.030 0.000 1.276 104 W CA 0.261 57.605 57.345 -0.003 0.000 1.471 104 W CB 0.093 29.504 29.460 -0.082 0.000 1.071 104 W HN 0.835 nan 8.180 nan 0.000 0.619 105 S N -1.807 114.036 115.700 0.238 0.000 2.539 105 S HA 0.091 4.561 4.470 0.000 0.000 0.221 105 S C -0.014 174.664 174.600 0.131 0.000 0.987 105 S CA -0.346 57.953 58.200 0.166 0.000 0.929 105 S CB -0.125 63.152 63.200 0.129 0.000 0.832 105 S HN -0.160 nan 8.310 nan 0.000 0.492 106 D N 3.889 124.370 120.400 0.135 0.000 2.493 106 D HA 0.228 4.868 4.640 0.000 0.000 0.240 106 D C 0.719 177.087 176.300 0.114 0.000 1.142 106 D CA 0.814 54.883 54.000 0.115 0.000 0.872 106 D CB 1.036 41.917 40.800 0.136 0.000 1.173 106 D HN 0.506 nan 8.370 nan 0.000 0.467 107 T N -0.033 114.569 114.554 0.080 0.000 2.874 107 T HA 0.689 5.039 4.350 0.000 0.000 0.281 107 T C 0.656 175.391 174.700 0.058 0.000 0.994 107 T CA -0.059 62.083 62.100 0.070 0.000 1.015 107 T CB 1.423 70.322 68.868 0.050 0.000 1.028 107 T HN 0.661 nan 8.240 nan 0.000 0.523 108 G N 0.990 109.820 108.800 0.051 0.000 2.525 108 G HA2 -0.039 3.921 3.960 0.000 0.000 0.685 108 G HA3 -0.039 3.921 3.960 0.000 0.000 0.685 108 G C -0.809 174.120 174.900 0.048 0.000 1.290 108 G CA -0.526 44.594 45.100 0.034 0.000 0.915 108 G HN 1.058 nan 8.290 nan 0.000 0.548 109 N N 1.250 119.970 118.700 0.033 0.000 2.645 109 N HA 0.364 5.104 4.740 0.000 0.000 0.233 109 N C -0.423 175.152 175.510 0.109 0.000 1.058 109 N CA -0.490 52.599 53.050 0.066 0.000 0.942 109 N CB -0.052 38.435 38.487 0.001 0.000 1.210 109 N HN 0.541 nan 8.380 nan 0.000 0.512 110 N N 1.257 119.977 118.700 0.034 0.000 2.405 110 N HA 0.259 5.000 4.740 0.000 0.000 0.299 110 N C -1.118 174.070 175.510 -0.537 0.000 1.075 110 N CA -0.487 52.419 53.050 -0.240 0.000 0.884 110 N CB 2.350 40.608 38.487 -0.381 0.000 1.194 110 N HN 0.158 nan 8.380 nan 0.000 0.491 111 V N 2.693 122.082 119.914 -0.875 0.000 2.427 111 V HA 0.444 4.564 4.120 0.000 0.000 0.286 111 V C -1.032 174.414 176.094 -1.080 0.000 1.034 111 V CA 0.054 61.707 62.300 -1.079 0.000 0.893 111 V CB 0.234 31.200 31.823 -1.428 0.000 0.982 111 V HN 0.583 nan 8.190 nan 0.000 0.452 112 Y N 4.206 124.229 120.300 -0.461 0.000 3.288 112 Y HA 0.797 5.347 4.550 0.000 0.000 0.283 112 Y C 1.344 177.030 175.900 -0.357 0.000 1.866 112 Y CA 0.301 58.137 58.100 -0.439 0.000 0.808 112 Y CB -0.296 37.792 38.460 -0.619 0.000 1.331 112 Y HN 0.926 nan 8.280 nan 0.000 0.664 113 G N 0.259 108.989 108.800 -0.116 0.000 2.598 113 G HA2 -0.298 3.662 3.960 0.000 0.000 0.269 113 G HA3 -0.298 3.662 3.960 0.000 0.000 0.269 113 G C 0.947 175.834 174.900 -0.021 0.000 1.289 113 G CA -0.002 45.009 45.100 -0.149 0.000 0.926 113 G HN 0.805 nan 8.290 nan 0.000 0.567 114 C N -0.014 119.256 119.300 -0.051 0.000 2.422 114 C HA -0.021 4.440 4.460 0.000 0.000 0.279 114 C C 3.022 177.797 174.990 -0.358 0.000 1.305 114 C CA 1.119 60.049 59.018 -0.148 0.000 1.757 114 C CB -1.413 26.341 27.740 0.023 0.000 1.962 114 C HN 0.511 nan 8.230 nan 0.000 0.499 115 I N 1.612 121.947 120.570 -0.392 0.000 2.163 115 I HA -0.207 3.963 4.170 0.000 0.000 0.243 115 I C 2.547 178.406 176.117 -0.429 0.000 1.085 115 I CA 1.754 62.750 61.300 -0.507 0.000 1.347 115 I CB -1.354 36.331 38.000 -0.525 0.000 1.044 115 I HN 0.465 nan 8.210 nan 0.000 0.408 116 K N 0.588 120.761 120.400 -0.379 0.000 2.057 116 K HA -0.216 4.104 4.320 0.000 0.000 0.207 116 K C 2.128 178.580 176.600 -0.247 0.000 1.049 116 K CA 1.328 57.425 56.287 -0.318 0.000 0.931 116 K CB 0.057 32.375 32.500 -0.303 0.000 0.714 116 K HN 0.227 nan 8.250 nan 0.000 0.440 117 Q N 0.710 120.323 119.800 -0.311 0.000 2.084 117 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 117 Q C 2.274 178.081 176.000 -0.323 0.000 0.978 117 Q CA 1.301 56.887 55.803 -0.362 0.000 0.844 117 Q CB -0.270 28.142 28.738 -0.543 0.000 0.898 117 Q HN 0.399 nan 8.270 nan 0.000 0.426 118 L N -0.724 120.291 121.223 -0.347 0.000 2.056 118 L HA -0.195 4.145 4.340 0.000 0.000 0.207 118 L C 2.383 179.124 176.870 -0.215 0.000 1.078 118 L CA 1.211 55.868 54.840 -0.306 0.000 0.749 118 L CB -0.560 41.287 42.059 -0.354 0.000 0.901 118 L HN 0.157 nan 8.230 nan 0.000 0.433 119 Y N 0.582 120.691 120.300 -0.319 0.000 2.181 119 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 119 Y C 2.307 178.094 175.900 -0.188 0.000 1.146 119 Y CA 1.500 59.446 58.100 -0.257 0.000 1.164 119 Y CB -0.141 38.142 38.460 -0.295 0.000 0.982 119 Y HN 0.004 nan 8.280 nan 0.000 0.515 120 L N -0.538 120.612 121.223 -0.121 0.000 2.131 120 L HA -0.246 4.094 4.340 0.000 0.000 0.210 120 L C 2.333 179.075 176.870 -0.214 0.000 1.092 120 L CA 1.085 55.825 54.840 -0.167 0.000 0.759 120 L CB -0.564 41.420 42.059 -0.124 0.000 0.903 120 L HN 0.297 nan 8.230 nan 0.000 0.435 121 L N -0.490 120.605 121.223 -0.214 0.000 2.141 121 L HA -0.189 4.151 4.340 0.000 0.000 0.209 121 L C 2.459 179.220 176.870 -0.182 0.000 1.094 121 L CA 1.141 55.870 54.840 -0.185 0.000 0.763 121 L CB -0.416 41.532 42.059 -0.184 0.000 0.908 121 L HN 0.207 nan 8.230 nan 0.000 0.437 122 K N 0.237 120.495 120.400 -0.237 0.000 2.283 122 K HA -0.147 4.174 4.320 0.000 0.000 0.202 122 K C 1.919 178.381 176.600 -0.231 0.000 1.048 122 K CA 1.016 57.169 56.287 -0.224 0.000 0.948 122 K CB 0.038 32.376 32.500 -0.270 0.000 0.742 122 K HN 0.300 nan 8.250 nan 0.000 0.458 123 K N 0.126 120.360 120.400 -0.276 0.000 2.305 123 K HA -0.014 4.306 4.320 0.000 0.000 0.199 123 K C 1.963 178.486 176.600 -0.129 0.000 1.047 123 K CA 0.518 56.682 56.287 -0.205 0.000 0.976 123 K CB 0.280 32.654 32.500 -0.210 0.000 0.765 123 K HN 0.052 nan 8.250 nan 0.000 0.474 124 Q N 0.426 120.151 119.800 -0.123 0.000 2.137 124 Q HA -0.017 4.323 4.340 0.000 0.000 0.198 124 Q C 0.342 176.303 176.000 -0.066 0.000 0.960 124 Q CA 0.897 56.648 55.803 -0.087 0.000 0.847 124 Q CB 0.003 28.689 28.738 -0.088 0.000 0.915 124 Q HN 0.105 nan 8.270 nan 0.000 0.448 125 N N 0.493 119.152 118.700 -0.069 0.000 2.576 125 N HA 0.107 4.847 4.740 0.000 0.000 0.269 125 N C 0.099 175.580 175.510 -0.048 0.000 1.058 125 N CA -0.159 52.866 53.050 -0.042 0.000 0.860 125 N CB 0.715 39.188 38.487 -0.023 0.000 1.249 125 N HN -0.208 nan 8.380 nan 0.000 0.525 126 R N 1.720 122.196 120.500 -0.040 0.000 2.285 126 R HA -0.019 4.321 4.340 0.000 0.000 0.213 126 R C 0.555 176.841 176.300 -0.023 0.000 1.068 126 R CA 0.509 56.587 56.100 -0.037 0.000 1.004 126 R CB -0.558 29.724 30.300 -0.029 0.000 0.873 126 R HN 0.541 nan 8.270 nan 0.000 0.467 127 N N 0.269 118.961 118.700 -0.014 0.000 2.336 127 N HA -0.018 4.722 4.740 0.000 0.000 0.189 127 N C -0.601 174.877 175.510 -0.054 0.000 1.113 127 N CA -0.050 52.993 53.050 -0.012 0.000 0.858 127 N CB 0.221 38.727 38.487 0.032 0.000 0.970 127 N HN -0.028 nan 8.380 nan 0.000 0.471 128 L N 1.130 122.322 121.223 -0.052 0.000 2.260 128 L HA 0.418 4.758 4.340 0.000 0.000 0.289 128 L C -0.789 176.042 176.870 -0.064 0.000 1.057 128 L CA -0.349 54.448 54.840 -0.071 0.000 0.811 128 L CB 0.478 42.507 42.059 -0.049 0.000 1.184 128 L HN -0.158 nan 8.230 nan 0.000 0.429 129 K N 3.413 123.749 120.400 -0.106 0.000 2.159 129 K HA 0.655 4.975 4.320 0.000 0.000 0.266 129 K C -1.175 175.485 176.600 0.100 0.000 0.975 129 K CA -0.394 55.903 56.287 0.016 0.000 0.865 129 K CB 1.997 34.517 32.500 0.034 0.000 1.087 129 K HN 0.376 nan 8.250 nan 0.000 0.446 130 V N 4.594 124.607 119.914 0.164 0.000 2.378 130 V HA 0.405 4.525 4.120 0.000 0.000 0.288 130 V C -0.875 175.391 176.094 0.286 0.000 1.016 130 V CA -0.929 61.494 62.300 0.206 0.000 0.840 130 V CB 0.991 32.923 31.823 0.182 0.000 0.994 130 V HN 0.477 nan 8.190 nan 0.000 0.431 131 L N 4.965 126.285 121.223 0.163 0.000 2.331 131 L HA 0.587 4.927 4.340 0.000 0.000 0.275 131 L C -0.382 176.317 176.870 -0.285 0.000 1.022 131 L CA -0.507 54.330 54.840 -0.006 0.000 0.812 131 L CB 1.627 43.697 42.059 0.019 0.000 1.257 131 L HN 0.553 nan 8.230 nan 0.000 0.435 132 L N 1.489 122.296 121.223 -0.693 0.000 2.290 132 L HA 0.455 4.795 4.340 0.000 0.000 0.284 132 L C -0.074 176.684 176.870 -0.187 0.000 1.078 132 L CA 0.579 54.968 54.840 -0.751 0.000 0.815 132 L CB 0.963 42.376 42.059 -1.077 0.000 1.162 132 L HN 0.575 nan 8.230 nan 0.000 0.435 133 S N 6.361 122.072 115.700 0.018 0.000 2.438 133 S HA 0.584 5.054 4.470 0.000 0.000 0.293 133 S C -0.171 174.682 174.600 0.420 0.000 1.141 133 S CA -0.334 58.023 58.200 0.262 0.000 1.080 133 S CB 0.298 63.724 63.200 0.376 0.000 0.978 133 S HN 0.515 nan 8.310 nan 0.000 0.479 134 I N 3.293 124.104 120.570 0.402 0.000 2.354 134 I HA 0.644 4.814 4.170 0.000 0.000 0.292 134 I C 0.922 177.320 176.117 0.469 0.000 0.989 134 I CA -0.030 61.489 61.300 0.364 0.000 1.188 134 I CB 1.167 39.338 38.000 0.284 0.000 1.342 134 I HN 0.871 nan 8.210 nan 0.000 0.457 135 G N 4.202 113.158 108.800 0.261 0.000 2.659 135 G HA2 0.328 4.288 3.960 0.000 0.000 0.214 135 G HA3 0.328 4.288 3.960 0.000 0.000 0.214 135 G C 0.034 174.614 174.900 -0.534 0.000 1.191 135 G CA 0.008 45.184 45.100 0.127 0.000 1.141 135 G HN 1.590 nan 8.290 nan 0.000 0.581 136 G N -2.286 106.157 108.800 -0.595 0.000 2.661 136 G HA2 0.068 4.028 3.960 0.000 0.000 0.685 136 G HA3 0.068 4.028 3.960 0.000 0.000 0.685 136 G C 0.743 175.381 174.900 -0.436 0.000 1.298 136 G CA 0.478 44.926 45.100 -1.087 0.000 0.855 136 G HN 1.701 nan 8.290 nan 0.000 0.560 137 W N -0.031 120.984 121.300 -0.475 0.000 2.335 137 W HA -0.175 4.485 4.660 0.000 0.000 0.311 137 W C 2.474 178.810 176.519 -0.306 0.000 1.213 137 W CA 2.613 59.757 57.345 -0.335 0.000 1.274 137 W CB -0.552 28.738 29.460 -0.284 0.000 1.148 137 W HN 0.668 nan 8.180 nan 0.000 0.498 138 T N -0.135 114.285 114.554 -0.224 0.000 2.777 138 T HA -0.224 4.126 4.350 0.000 0.000 0.266 138 T C 1.201 175.787 174.700 -0.189 0.000 1.040 138 T CA 1.546 63.483 62.100 -0.273 0.000 1.141 138 T CB -0.580 68.030 68.868 -0.430 0.000 0.868 138 T HN 0.049 nan 8.240 nan 0.000 0.444 139 Y N 1.016 121.168 120.300 -0.245 0.000 2.482 139 Y HA 0.352 4.902 4.550 0.000 0.000 0.270 139 Y C 2.602 178.289 175.900 -0.355 0.000 1.152 139 Y CA -1.092 56.832 58.100 -0.293 0.000 1.292 139 Y CB -0.875 37.385 38.460 -0.334 0.000 1.070 139 Y HN 0.098 nan 8.280 nan 0.000 0.528 140 S N 0.865 116.474 115.700 -0.152 0.000 2.419 140 S HA -0.125 4.345 4.470 0.000 0.000 0.235 140 S C -0.597 173.903 174.600 -0.166 0.000 1.019 140 S CA 1.249 59.402 58.200 -0.079 0.000 0.982 140 S CB -0.963 62.176 63.200 -0.102 0.000 0.789 140 S HN 0.353 nan 8.310 nan 0.000 0.490 141 P HA 0.011 nan 4.420 nan 0.000 0.225 141 P C 0.767 177.947 177.300 -0.199 0.000 1.148 141 P CA 0.771 63.781 63.100 -0.150 0.000 0.779 141 P CB -0.077 31.552 31.700 -0.119 0.000 0.780 142 N N -1.828 116.693 118.700 -0.298 0.000 2.463 142 N HA 0.026 4.766 4.740 0.000 0.000 0.181 142 N C 1.230 176.469 175.510 -0.452 0.000 1.078 142 N CA 0.573 53.419 53.050 -0.340 0.000 0.902 142 N CB -0.477 37.796 38.487 -0.357 0.000 0.970 142 N HN 0.174 nan 8.380 nan 0.000 0.451 143 F N 1.895 121.475 119.950 -0.618 0.000 2.084 143 F HA -0.050 4.477 4.527 0.000 0.000 0.296 143 F C 2.461 177.714 175.800 -0.911 0.000 1.111 143 F CA 0.928 58.298 58.000 -1.049 0.000 1.224 143 F CB -0.815 36.790 39.000 -2.325 0.000 0.991 143 F HN -0.008 nan 8.300 nan 0.000 0.471 144 A N 0.822 123.374 122.820 -0.446 0.000 1.873 144 A HA -0.195 4.125 4.320 0.000 0.000 0.218 144 A C 0.014 177.572 177.584 -0.043 0.000 1.193 144 A CA 2.211 54.214 52.037 -0.056 0.000 0.629 144 A CB -2.242 16.823 19.000 0.110 0.000 0.826 144 A HN 0.282 nan 8.150 nan 0.000 0.447 145 P HA -0.082 nan 4.420 nan 0.000 0.216 145 P C 1.638 178.913 177.300 -0.042 0.000 1.153 145 P CA 1.858 64.933 63.100 -0.041 0.000 0.844 145 P CB -0.216 31.454 31.700 -0.050 0.000 0.787 146 A N 0.933 123.705 122.820 -0.080 0.000 1.908 146 A HA -0.067 4.253 4.320 0.000 0.000 0.218 146 A C 2.394 179.977 177.584 -0.002 0.000 1.181 146 A CA 2.262 54.282 52.037 -0.029 0.000 0.627 146 A CB -1.528 17.459 19.000 -0.021 0.000 0.818 146 A HN 0.260 nan 8.150 nan 0.000 0.445 147 A N -0.023 122.775 122.820 -0.038 0.000 2.251 147 A HA 0.225 4.545 4.320 0.000 0.000 0.209 147 A C 2.108 179.728 177.584 0.060 0.000 1.187 147 A CA 1.218 53.260 52.037 0.009 0.000 0.823 147 A CB -0.674 18.348 19.000 0.037 0.000 0.846 147 A HN 0.881 nan 8.150 nan 0.000 0.486 148 S N -0.227 115.502 115.700 0.048 0.000 2.481 148 S HA -0.007 4.463 4.470 0.000 0.000 0.231 148 S C 0.995 175.625 174.600 0.049 0.000 0.996 148 S CA 1.001 59.236 58.200 0.058 0.000 0.942 148 S CB -0.752 62.475 63.200 0.045 0.000 0.768 148 S HN 0.786 nan 8.310 nan 0.000 0.520 149 T N -1.979 112.601 114.554 0.043 0.000 2.907 149 T HA 0.490 4.840 4.350 0.000 0.000 0.292 149 T C 0.194 174.921 174.700 0.045 0.000 1.043 149 T CA -0.377 61.748 62.100 0.041 0.000 1.003 149 T CB 1.781 70.668 68.868 0.033 0.000 1.084 149 T HN -0.045 nan 8.240 nan 0.000 0.483 150 D N 1.427 121.853 120.400 0.043 0.000 2.123 150 D HA -0.073 4.567 4.640 0.000 0.000 0.196 150 D C 2.234 178.563 176.300 0.050 0.000 0.992 150 D CA 1.940 55.967 54.000 0.046 0.000 0.833 150 D CB -0.350 40.475 40.800 0.041 0.000 0.954 150 D HN 0.741 nan 8.370 nan 0.000 0.455 151 A N -0.031 122.816 122.820 0.044 0.000 1.902 151 A HA 0.015 4.335 4.320 0.000 0.000 0.217 151 A C 2.384 180.003 177.584 0.059 0.000 1.181 151 A CA 2.001 54.065 52.037 0.045 0.000 0.623 151 A CB -1.342 17.678 19.000 0.034 0.000 0.818 151 A HN 0.371 nan 8.150 nan 0.000 0.443 152 G N -0.612 108.223 108.800 0.058 0.000 2.418 152 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 152 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 152 G C 1.772 176.742 174.900 0.117 0.000 1.158 152 G CA 0.859 46.005 45.100 0.077 0.000 0.771 152 G HN 0.565 nan 8.290 nan 0.000 0.545 153 R N 0.317 120.869 120.500 0.086 0.000 2.081 153 R HA 0.008 4.348 4.340 0.000 0.000 0.235 153 R C 2.612 178.992 176.300 0.133 0.000 1.131 153 R CA 1.299 57.448 56.100 0.081 0.000 0.960 153 R CB -0.225 30.102 30.300 0.045 0.000 0.856 153 R HN 0.287 nan 8.270 nan 0.000 0.436 154 K N 0.163 120.628 120.400 0.109 0.000 2.097 154 K HA -0.112 4.208 4.320 0.000 0.000 0.205 154 K C 1.816 178.492 176.600 0.127 0.000 1.050 154 K CA 1.245 57.597 56.287 0.109 0.000 0.938 154 K CB -0.127 32.420 32.500 0.077 0.000 0.718 154 K HN 0.034 nan 8.250 nan 0.000 0.442 155 N N 0.615 119.391 118.700 0.125 0.000 2.216 155 N HA -0.139 4.601 4.740 0.000 0.000 0.183 155 N C 1.467 177.066 175.510 0.148 0.000 1.017 155 N CA 0.747 53.861 53.050 0.107 0.000 0.861 155 N CB -0.125 38.408 38.487 0.076 0.000 0.986 155 N HN 0.061 nan 8.380 nan 0.000 0.428 156 F N 1.195 121.167 119.950 0.036 0.000 2.069 156 F HA -0.111 4.416 4.527 0.000 0.000 0.298 156 F C 2.156 177.986 175.800 0.051 0.000 1.113 156 F CA 1.776 59.803 58.000 0.045 0.000 1.214 156 F CB -0.827 38.211 39.000 0.064 0.000 0.978 156 F HN 0.104 nan 8.300 nan 0.000 0.474 157 A N 0.035 123.110 122.820 0.425 0.000 1.877 157 A HA -0.250 4.070 4.320 0.000 0.000 0.216 157 A C 2.334 179.997 177.584 0.131 0.000 1.186 157 A CA 1.979 54.184 52.037 0.280 0.000 0.620 157 A CB -0.919 18.208 19.000 0.211 0.000 0.822 157 A HN 0.491 nan 8.150 nan 0.000 0.443 158 K N -0.500 119.961 120.400 0.102 0.000 2.057 158 K HA -0.155 4.165 4.320 0.000 0.000 0.207 158 K C 2.177 178.784 176.600 0.012 0.000 1.049 158 K CA 2.035 58.354 56.287 0.054 0.000 0.931 158 K CB -0.331 32.201 32.500 0.054 0.000 0.714 158 K HN 0.646 nan 8.250 nan 0.000 0.440 159 T N -1.562 112.989 114.554 -0.004 0.000 2.857 159 T HA 0.025 4.375 4.350 0.000 0.000 0.266 159 T C 2.044 176.700 174.700 -0.072 0.000 1.048 159 T CA 0.878 62.954 62.100 -0.040 0.000 1.139 159 T CB -0.287 68.549 68.868 -0.052 0.000 0.874 159 T HN 0.234 nan 8.240 nan 0.000 0.455 160 A N 1.176 123.929 122.820 -0.111 0.000 1.898 160 A HA 0.113 4.433 4.320 0.000 0.000 0.216 160 A C 2.583 180.123 177.584 -0.074 0.000 1.181 160 A CA 1.407 53.371 52.037 -0.122 0.000 0.620 160 A CB -1.027 17.881 19.000 -0.154 0.000 0.819 160 A HN 0.404 nan 8.150 nan 0.000 0.442 161 V N 0.264 120.139 119.914 -0.065 0.000 2.626 161 V HA -0.195 3.925 4.120 0.000 0.000 0.252 161 V C 2.514 178.484 176.094 -0.207 0.000 1.067 161 V CA 2.264 64.479 62.300 -0.141 0.000 1.081 161 V CB -0.559 31.211 31.823 -0.087 0.000 0.686 161 V HN 0.635 nan 8.190 nan 0.000 0.468 162 K N 0.763 121.093 120.400 -0.117 0.000 2.057 162 K HA -0.089 4.231 4.320 0.000 0.000 0.206 162 K C 1.878 178.423 176.600 -0.090 0.000 1.050 162 K CA 1.588 57.812 56.287 -0.105 0.000 0.935 162 K CB -0.523 31.945 32.500 -0.054 0.000 0.715 162 K HN 0.400 nan 8.250 nan 0.000 0.439 163 L N 0.367 121.567 121.223 -0.039 0.000 2.017 163 L HA -0.153 4.187 4.340 0.000 0.000 0.208 163 L C 2.471 179.373 176.870 0.052 0.000 1.073 163 L CA 1.271 56.138 54.840 0.044 0.000 0.745 163 L CB -0.533 41.591 42.059 0.108 0.000 0.894 163 L HN 0.246 nan 8.230 nan 0.000 0.432 164 L N 0.121 121.356 121.223 0.020 0.000 2.012 164 L HA -0.284 4.056 4.340 0.000 0.000 0.210 164 L C 2.862 179.611 176.870 -0.203 0.000 1.073 164 L CA 1.824 56.656 54.840 -0.013 0.000 0.748 164 L CB -0.354 41.597 42.059 -0.179 0.000 0.891 164 L HN 0.413 nan 8.230 nan 0.000 0.431 165 Q N -1.707 117.894 119.800 -0.332 0.000 2.291 165 Q HA -0.192 4.148 4.340 0.000 0.000 0.205 165 Q C 1.165 177.139 176.000 -0.044 0.000 0.970 165 Q CA 1.591 57.257 55.803 -0.229 0.000 0.876 165 Q CB -0.217 28.269 28.738 -0.420 0.000 0.935 165 Q HN 0.495 nan 8.270 nan 0.000 0.455 166 D N 0.970 121.297 120.400 -0.121 0.000 2.259 166 D HA 0.078 4.718 4.640 0.000 0.000 0.216 166 D C 1.848 178.075 176.300 -0.121 0.000 0.961 166 D CA 0.720 54.664 54.000 -0.092 0.000 0.878 166 D CB 0.191 40.946 40.800 -0.074 0.000 1.009 166 D HN 0.247 nan 8.370 nan 0.000 0.490 167 L N -0.463 120.582 121.223 -0.297 0.000 2.558 167 L HA 0.253 4.593 4.340 0.000 0.000 0.225 167 L C 1.092 177.377 176.870 -0.975 0.000 1.128 167 L CA 0.374 54.858 54.840 -0.594 0.000 0.868 167 L CB 0.091 41.757 42.059 -0.656 0.000 1.006 167 L HN 0.088 nan 8.230 nan 0.000 0.454 168 G N 0.071 108.198 108.800 -1.121 0.000 2.204 168 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 168 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 168 G C -0.117 174.265 174.900 -0.864 0.000 1.062 168 G CA -0.519 43.623 45.100 -1.596 0.000 0.798 168 G HN 0.070 nan 8.290 nan 0.000 0.496 169 F N 0.137 119.889 119.950 -0.331 0.000 2.370 169 F HA 0.456 4.983 4.527 0.000 0.000 0.324 169 F C 1.359 177.238 175.800 0.131 0.000 1.116 169 F CA -0.913 57.042 58.000 -0.075 0.000 1.123 169 F CB 0.769 39.718 39.000 -0.084 0.000 1.238 169 F HN 0.020 nan 8.300 nan 0.000 0.536 170 D N 0.363 121.020 120.400 0.428 0.000 2.349 170 D HA 0.285 4.925 4.640 0.000 0.000 0.214 170 D C 0.778 177.351 176.300 0.455 0.000 1.063 170 D CA 0.524 54.830 54.000 0.511 0.000 0.847 170 D CB 0.772 41.800 40.800 0.380 0.000 0.933 170 D HN 0.671 nan 8.370 nan 0.000 0.513 171 G N 0.117 109.068 108.800 0.251 0.000 2.317 171 G HA2 0.395 4.355 3.960 0.000 0.000 0.293 171 G HA3 0.395 4.355 3.960 0.000 0.000 0.293 171 G C -2.049 172.860 174.900 0.015 0.000 1.287 171 G CA -0.854 44.329 45.100 0.138 0.000 0.850 171 G HN 0.030 nan 8.290 nan 0.000 0.515 172 L N 0.192 121.410 121.223 -0.008 0.000 2.401 172 L HA 0.641 4.981 4.340 0.000 0.000 0.266 172 L C -1.427 175.435 176.870 -0.013 0.000 0.991 172 L CA -0.827 53.997 54.840 -0.027 0.000 0.818 172 L CB 2.506 44.583 42.059 0.030 0.000 1.321 172 L HN 0.674 nan 8.230 nan 0.000 0.413 173 D N 2.502 122.915 120.400 0.022 0.000 2.502 173 D HA 0.568 5.208 4.640 0.000 0.000 0.249 173 D C -1.082 175.335 176.300 0.196 0.000 1.092 173 D CA -0.221 53.810 54.000 0.052 0.000 0.839 173 D CB 1.473 42.299 40.800 0.043 0.000 1.264 173 D HN 0.327 nan 8.370 nan 0.000 0.511 174 I N 2.924 123.622 120.570 0.214 0.000 2.362 174 I HA 0.299 4.469 4.170 0.000 0.000 0.289 174 I C -0.739 175.554 176.117 0.293 0.000 0.994 174 I CA -0.823 60.675 61.300 0.330 0.000 1.158 174 I CB 1.668 39.889 38.000 0.368 0.000 1.315 174 I HN 0.268 nan 8.210 nan 0.000 0.451 175 D N 6.564 127.156 120.400 0.321 0.000 2.462 175 D HA 0.155 4.795 4.640 0.000 0.000 0.249 175 D C -1.094 175.261 176.300 0.091 0.000 1.117 175 D CA -0.131 54.021 54.000 0.252 0.000 0.900 175 D CB 0.894 41.912 40.800 0.364 0.000 1.039 175 D HN 0.343 nan 8.370 nan 0.000 0.516 176 W N 2.648 123.671 121.300 -0.462 0.000 2.278 176 W HA 0.392 5.052 4.660 0.000 0.000 0.317 176 W C -0.831 175.402 176.519 -0.476 0.000 1.030 176 W CA -1.143 55.726 57.345 -0.794 0.000 1.334 176 W CB 0.556 29.023 29.460 -1.655 0.000 1.215 176 W HN 0.087 nan 8.180 nan 0.000 0.405 177 E N 5.912 126.027 120.200 -0.141 0.000 2.173 177 E HA 0.350 4.700 4.350 0.000 0.000 0.249 177 E C -1.456 174.802 176.600 -0.570 0.000 0.923 177 E CA -0.087 55.736 56.400 -0.961 0.000 0.754 177 E CB 0.752 29.689 29.700 -1.273 0.000 1.177 177 E HN 0.253 nan 8.360 nan 0.000 0.430 178 Y N 0.550 120.851 120.300 0.002 0.000 2.609 178 Y HA 0.392 4.942 4.550 0.000 0.000 0.336 178 Y C -2.347 173.331 175.900 -0.371 0.000 1.129 178 Y CA -2.893 55.095 58.100 -0.186 0.000 1.040 178 Y CB 1.413 39.779 38.460 -0.157 0.000 1.310 178 Y HN 0.245 nan 8.280 nan 0.000 0.460 179 P HA 0.091 nan 4.420 nan 0.000 0.264 179 P C -0.208 176.964 177.300 -0.213 0.000 1.193 179 P CA 0.432 63.103 63.100 -0.716 0.000 0.763 179 P CB 0.617 31.776 31.700 -0.902 0.000 0.810 180 E N 1.712 121.873 120.200 -0.065 0.000 2.452 180 E HA 0.025 4.375 4.350 0.000 0.000 0.197 180 E C 0.318 176.899 176.600 -0.031 0.000 1.022 180 E CA 0.223 56.612 56.400 -0.018 0.000 0.890 180 E CB 0.043 29.766 29.700 0.038 0.000 0.918 180 E HN 0.560 nan 8.360 nan 0.000 0.496 181 N N -1.104 117.567 118.700 -0.049 0.000 3.106 181 N HA -0.003 4.737 4.740 0.000 0.000 0.253 181 N C -0.162 175.312 175.510 -0.059 0.000 1.506 181 N CA -0.594 52.436 53.050 -0.034 0.000 0.876 181 N CB 0.497 38.984 38.487 0.001 0.000 1.452 181 N HN -0.255 nan 8.380 nan 0.000 0.542 182 D N -0.963 119.426 120.400 -0.019 0.000 2.123 182 D HA -0.202 4.438 4.640 0.000 0.000 0.196 182 D C 1.467 177.759 176.300 -0.014 0.000 0.992 182 D CA 1.671 55.671 54.000 0.000 0.000 0.833 182 D CB 0.216 41.069 40.800 0.088 0.000 0.954 182 D HN 0.568 nan 8.370 nan 0.000 0.455 183 Q N 0.264 120.074 119.800 0.016 0.000 2.061 183 Q HA -0.167 4.174 4.340 0.000 0.000 0.204 183 Q C 2.110 178.127 176.000 0.029 0.000 0.984 183 Q CA 1.692 57.517 55.803 0.037 0.000 0.846 183 Q CB -0.237 28.531 28.738 0.050 0.000 0.902 183 Q HN 0.448 nan 8.270 nan 0.000 0.421 184 Q N -0.946 118.861 119.800 0.011 0.000 2.119 184 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 184 Q C 2.018 177.921 176.000 -0.163 0.000 0.972 184 Q CA 1.230 57.047 55.803 0.023 0.000 0.847 184 Q CB -0.231 28.527 28.738 0.033 0.000 0.903 184 Q HN 0.500 nan 8.270 nan 0.000 0.433 185 A N 1.235 123.894 122.820 -0.269 0.000 1.902 185 A HA -0.232 4.088 4.320 0.000 0.000 0.217 185 A C 1.657 179.047 177.584 -0.323 0.000 1.181 185 A CA 1.739 53.524 52.037 -0.420 0.000 0.623 185 A CB -0.684 17.877 19.000 -0.732 0.000 0.818 185 A HN 0.394 nan 8.150 nan 0.000 0.443 186 N N -0.272 118.315 118.700 -0.188 0.000 2.084 186 N HA -0.143 4.597 4.740 0.000 0.000 0.190 186 N C 1.067 176.623 175.510 0.077 0.000 1.030 186 N CA 1.271 54.344 53.050 0.038 0.000 0.849 186 N CB -0.149 38.408 38.487 0.116 0.000 1.012 186 N HN 0.381 nan 8.380 nan 0.000 0.423 187 D N 0.231 120.691 120.400 0.099 0.000 2.178 187 D HA -0.140 4.500 4.640 0.000 0.000 0.201 187 D C 1.584 178.034 176.300 0.249 0.000 0.980 187 D CA 0.548 54.645 54.000 0.162 0.000 0.842 187 D CB -0.268 40.653 40.800 0.202 0.000 0.948 187 D HN 0.176 nan 8.370 nan 0.000 0.472 188 F N 1.623 121.586 119.950 0.023 0.000 2.134 188 F HA -0.167 4.360 4.527 0.000 0.000 0.299 188 F C 2.188 177.961 175.800 -0.045 0.000 1.097 188 F CA 0.562 58.561 58.000 -0.002 0.000 1.264 188 F CB -0.681 38.138 39.000 -0.301 0.000 1.001 188 F HN -0.205 nan 8.300 nan 0.000 0.479 189 V N 0.720 120.649 119.914 0.025 0.000 2.343 189 V HA -0.309 3.811 4.120 0.000 0.000 0.247 189 V C 2.641 178.731 176.094 -0.006 0.000 1.051 189 V CA 1.836 64.097 62.300 -0.065 0.000 1.036 189 V CB -0.770 31.057 31.823 0.006 0.000 0.654 189 V HN 0.305 nan 8.190 nan 0.000 0.451 190 L N -0.844 120.410 121.223 0.051 0.000 2.083 190 L HA -0.180 4.160 4.340 0.000 0.000 0.209 190 L C 2.444 179.339 176.870 0.041 0.000 1.083 190 L CA 1.166 56.036 54.840 0.049 0.000 0.752 190 L CB -0.614 41.484 42.059 0.065 0.000 0.899 190 L HN 0.347 nan 8.230 nan 0.000 0.433 191 L N -0.052 121.206 121.223 0.058 0.000 2.017 191 L HA -0.185 4.155 4.340 0.000 0.000 0.208 191 L C 2.342 179.206 176.870 -0.010 0.000 1.073 191 L CA 1.678 56.518 54.840 0.001 0.000 0.745 191 L CB -0.407 41.644 42.059 -0.013 0.000 0.894 191 L HN 0.080 nan 8.230 nan 0.000 0.432 192 L N -0.395 120.813 121.223 -0.024 0.000 2.042 192 L HA -0.266 4.074 4.340 0.000 0.000 0.210 192 L C 2.665 179.520 176.870 -0.025 0.000 1.076 192 L CA 1.857 56.655 54.840 -0.069 0.000 0.749 192 L CB -0.616 41.312 42.059 -0.218 0.000 0.893 192 L HN 0.342 nan 8.230 nan 0.000 0.432 193 K N 0.107 120.499 120.400 -0.014 0.000 2.057 193 K HA -0.246 4.074 4.320 0.000 0.000 0.207 193 K C 2.074 178.698 176.600 0.040 0.000 1.049 193 K CA 1.479 57.774 56.287 0.013 0.000 0.931 193 K CB 0.066 32.576 32.500 0.017 0.000 0.714 193 K HN 0.026 nan 8.250 nan 0.000 0.440 194 E N 0.216 120.444 120.200 0.046 0.000 2.077 194 E HA -0.135 4.215 4.350 0.000 0.000 0.193 194 E C 1.797 178.455 176.600 0.096 0.000 0.989 194 E CA 1.229 57.672 56.400 0.070 0.000 0.800 194 E CB -0.100 29.644 29.700 0.073 0.000 0.746 194 E HN 0.151 nan 8.360 nan 0.000 0.452 195 V N 0.399 120.375 119.914 0.103 0.000 2.307 195 V HA -0.229 3.891 4.120 0.000 0.000 0.245 195 V C 2.425 178.582 176.094 0.106 0.000 1.045 195 V CA 1.918 64.300 62.300 0.136 0.000 1.024 195 V CB -0.520 31.401 31.823 0.163 0.000 0.651 195 V HN 0.165 nan 8.190 nan 0.000 0.449 196 R N 0.751 121.297 120.500 0.076 0.000 2.103 196 R HA -0.166 4.174 4.340 0.000 0.000 0.242 196 R C 2.278 178.638 176.300 0.100 0.000 1.142 196 R CA 2.540 58.688 56.100 0.079 0.000 0.960 196 R CB -1.261 29.072 30.300 0.056 0.000 0.858 196 R HN 0.529 nan 8.270 nan 0.000 0.439 197 T N 0.077 114.685 114.554 0.090 0.000 2.746 197 T HA -0.069 4.281 4.350 0.000 0.000 0.267 197 T C 1.757 176.524 174.700 0.113 0.000 1.039 197 T CA 1.429 63.585 62.100 0.093 0.000 1.142 197 T CB -0.451 68.463 68.868 0.077 0.000 0.866 197 T HN 0.439 nan 8.240 nan 0.000 0.444 198 A N 1.056 123.946 122.820 0.118 0.000 1.930 198 A HA 0.078 4.398 4.320 0.000 0.000 0.217 198 A C 2.289 179.977 177.584 0.172 0.000 1.175 198 A CA 1.012 53.128 52.037 0.132 0.000 0.627 198 A CB -0.765 18.307 19.000 0.119 0.000 0.815 198 A HN 0.457 nan 8.150 nan 0.000 0.443 199 L N -0.427 120.899 121.223 0.171 0.000 2.046 199 L HA -0.193 4.148 4.340 0.000 0.000 0.208 199 L C 2.063 179.122 176.870 0.314 0.000 1.077 199 L CA 1.462 56.446 54.840 0.240 0.000 0.747 199 L CB -0.611 41.573 42.059 0.209 0.000 0.896 199 L HN 0.315 nan 8.230 nan 0.000 0.432 200 D N -0.920 119.611 120.400 0.219 0.000 2.117 200 D HA -0.177 4.463 4.640 0.000 0.000 0.197 200 D C 2.347 178.743 176.300 0.160 0.000 0.987 200 D CA 1.480 55.593 54.000 0.187 0.000 0.829 200 D CB -0.075 40.808 40.800 0.139 0.000 0.961 200 D HN 0.134 nan 8.370 nan 0.000 0.460 201 S N -0.533 115.258 115.700 0.152 0.000 2.356 201 S HA -0.217 4.253 4.470 0.000 0.000 0.223 201 S C 2.053 176.729 174.600 0.127 0.000 1.032 201 S CA 0.800 59.072 58.200 0.119 0.000 1.005 201 S CB -0.447 62.820 63.200 0.113 0.000 0.867 201 S HN 0.319 nan 8.310 nan 0.000 0.449 202 Y N 1.785 122.147 120.300 0.103 0.000 2.165 202 Y HA -0.069 4.481 4.550 0.000 0.000 0.286 202 Y C 2.754 178.747 175.900 0.156 0.000 1.155 202 Y CA 1.966 60.127 58.100 0.102 0.000 1.164 202 Y CB -1.056 37.448 38.460 0.073 0.000 0.978 202 Y HN 0.356 nan 8.280 nan 0.000 0.513 203 S N -0.018 115.749 115.700 0.111 0.000 2.368 203 S HA -0.176 4.294 4.470 0.000 0.000 0.225 203 S C 2.291 176.846 174.600 -0.074 0.000 1.030 203 S CA 1.271 59.512 58.200 0.069 0.000 0.999 203 S CB -0.900 62.423 63.200 0.206 0.000 0.844 203 S HN 0.655 nan 8.310 nan 0.000 0.459 204 A N 0.962 123.768 122.820 -0.024 0.000 1.940 204 A HA 0.157 4.477 4.320 0.000 0.000 0.219 204 A C 2.350 179.890 177.584 -0.074 0.000 1.176 204 A CA 1.927 53.944 52.037 -0.034 0.000 0.631 204 A CB -1.093 17.908 19.000 0.001 0.000 0.814 204 A HN 0.747 nan 8.150 nan 0.000 0.446 205 A N -1.101 121.651 122.820 -0.113 0.000 1.943 205 A HA 0.039 4.359 4.320 0.000 0.000 0.213 205 A C 1.568 179.036 177.584 -0.193 0.000 1.181 205 A CA 1.190 53.152 52.037 -0.125 0.000 0.653 205 A CB -0.062 18.885 19.000 -0.088 0.000 0.833 205 A HN 0.510 nan 8.150 nan 0.000 0.451 206 N N -1.606 116.870 118.700 -0.373 0.000 2.143 206 N HA 0.298 5.038 4.740 0.000 0.000 0.229 206 N C 0.267 175.595 175.510 -0.304 0.000 1.294 206 N CA 0.845 53.670 53.050 -0.376 0.000 0.883 206 N CB 1.341 39.507 38.487 -0.535 0.000 1.148 206 N HN 0.374 nan 8.380 nan 0.000 0.511 207 A N -0.209 122.472 122.820 -0.233 0.000 2.592 207 A HA 0.525 4.845 4.320 0.000 0.000 0.290 207 A C 1.135 178.650 177.584 -0.115 0.000 0.998 207 A CA 0.211 52.178 52.037 -0.117 0.000 0.983 207 A CB -0.121 18.904 19.000 0.041 0.000 1.240 207 A HN 0.088 nan 8.150 nan 0.000 0.535 208 G N -0.523 108.215 108.800 -0.103 0.000 2.321 208 G HA2 0.102 4.062 3.960 0.000 0.000 0.287 208 G HA3 0.102 4.062 3.960 0.000 0.000 0.287 208 G C 1.603 176.457 174.900 -0.077 0.000 1.018 208 G CA 1.193 46.245 45.100 -0.079 0.000 0.855 208 G HN 2.232 nan 8.290 nan 0.000 0.507 209 G N -1.684 107.068 108.800 -0.080 0.000 2.179 209 G HA2 -0.133 3.827 3.960 0.000 0.000 0.260 209 G HA3 -0.133 3.827 3.960 0.000 0.000 0.260 209 G C 0.459 175.293 174.900 -0.110 0.000 0.977 209 G CA 1.143 46.204 45.100 -0.064 0.000 0.641 209 G HN 1.932 nan 8.290 nan 0.000 0.533 210 Q N 0.409 120.084 119.800 -0.208 0.000 2.310 210 Q HA 0.234 4.574 4.340 0.000 0.000 0.315 210 Q C 0.297 176.035 176.000 -0.436 0.000 1.081 210 Q CA 0.382 55.977 55.803 -0.347 0.000 0.981 210 Q CB 0.126 28.541 28.738 -0.538 0.000 1.184 210 Q HN 0.640 nan 8.270 nan 0.000 0.389 211 H N 4.678 123.541 119.070 -0.345 0.000 2.911 211 H HA 0.267 4.823 4.556 0.000 0.000 0.273 211 H C -1.160 174.039 175.328 -0.214 0.000 1.157 211 H CA -0.436 55.485 56.048 -0.212 0.000 1.402 211 H CB -0.281 29.439 29.762 -0.069 0.000 1.463 211 H HN 0.453 nan 8.280 nan 0.000 0.475 212 F N 4.461 124.260 119.950 -0.250 0.000 2.418 212 F HA 0.199 4.726 4.527 0.000 0.000 0.341 212 F C 0.227 175.781 175.800 -0.409 0.000 1.120 212 F CA -0.517 57.377 58.000 -0.177 0.000 1.232 212 F CB 0.543 39.545 39.000 0.004 0.000 1.175 212 F HN 0.389 nan 8.300 nan 0.000 0.569 213 L N 3.231 124.466 121.223 0.020 0.000 2.379 213 L HA 0.520 4.860 4.340 0.000 0.000 0.269 213 L C -0.846 175.991 176.870 -0.054 0.000 1.084 213 L CA -0.917 53.891 54.840 -0.054 0.000 0.802 213 L CB 1.271 43.368 42.059 0.064 0.000 1.175 213 L HN 0.404 nan 8.230 nan 0.000 0.448 214 L N 2.118 123.271 121.223 -0.117 0.000 2.441 214 L HA 0.625 4.965 4.340 0.000 0.000 0.270 214 L C -0.272 176.428 176.870 -0.284 0.000 0.973 214 L CA 0.185 54.946 54.840 -0.133 0.000 0.842 214 L CB 1.758 43.773 42.059 -0.073 0.000 1.239 214 L HN 0.780 nan 8.230 nan 0.000 0.406 215 T N 1.820 116.175 114.554 -0.331 0.000 2.864 215 T HA 0.924 5.274 4.350 0.000 0.000 0.289 215 T C -0.590 173.945 174.700 -0.275 0.000 1.082 215 T CA -0.201 61.609 62.100 -0.484 0.000 1.009 215 T CB 1.701 70.091 68.868 -0.796 0.000 1.234 215 T HN 1.078 nan 8.240 nan 0.000 0.526 216 V N -2.236 117.526 119.914 -0.254 0.000 3.087 216 V HA 0.947 5.067 4.120 0.000 0.000 0.306 216 V C -0.203 175.954 176.094 0.105 0.000 1.187 216 V CA -1.303 60.969 62.300 -0.046 0.000 0.999 216 V CB 1.143 32.888 31.823 -0.129 0.000 1.049 216 V HN 1.514 nan 8.190 nan 0.000 0.431 217 A N 2.498 125.464 122.820 0.243 0.000 2.363 217 A HA 0.838 5.158 4.320 0.000 0.000 0.270 217 A C 0.344 178.119 177.584 0.319 0.000 1.121 217 A CA -0.150 52.080 52.037 0.322 0.000 0.800 217 A CB 0.269 19.513 19.000 0.407 0.000 1.052 217 A HN 1.342 nan 8.150 nan 0.000 0.493 218 S N 3.598 119.491 115.700 0.322 0.000 2.513 218 S HA 0.712 5.182 4.470 0.000 0.000 0.299 218 S C -2.863 171.947 174.600 0.351 0.000 1.087 218 S CA -1.265 57.173 58.200 0.397 0.000 1.012 218 S CB 1.734 65.208 63.200 0.456 0.000 1.044 218 S HN 0.689 nan 8.310 nan 0.000 0.485 219 P HA 0.278 nan 4.420 nan 0.000 0.275 219 P C -0.179 177.250 177.300 0.215 0.000 1.228 219 P CA -0.343 62.915 63.100 0.263 0.000 0.786 219 P CB 0.979 32.693 31.700 0.023 0.000 0.927 220 A N 2.569 125.447 122.820 0.098 0.000 2.252 220 A HA 0.312 4.632 4.320 0.000 0.000 0.213 220 A C 1.329 178.875 177.584 -0.063 0.000 1.188 220 A CA 0.407 52.494 52.037 0.083 0.000 0.863 220 A CB -0.616 18.477 19.000 0.156 0.000 0.893 220 A HN 0.624 nan 8.150 nan 0.000 0.495 221 G N 0.901 109.598 108.800 -0.172 0.000 2.354 221 G HA2 0.405 4.366 3.960 0.000 0.000 0.266 221 G HA3 0.405 4.366 3.960 0.000 0.000 0.266 221 G C -1.428 173.446 174.900 -0.044 0.000 1.242 221 G CA -0.761 44.260 45.100 -0.132 0.000 0.923 221 G HN 0.070 nan 8.290 nan 0.000 0.476 222 P HA -0.166 nan 4.420 nan 0.000 0.216 222 P C 1.348 178.609 177.300 -0.065 0.000 1.157 222 P CA 1.167 64.249 63.100 -0.030 0.000 0.880 222 P CB 0.330 32.030 31.700 -0.001 0.000 0.791 223 D N -0.800 119.579 120.400 -0.036 0.000 2.144 223 D HA -0.148 4.492 4.640 0.000 0.000 0.199 223 D C 1.779 178.012 176.300 -0.112 0.000 0.984 223 D CA 1.285 55.250 54.000 -0.059 0.000 0.834 223 D CB -0.303 40.480 40.800 -0.027 0.000 0.955 223 D HN 0.113 nan 8.370 nan 0.000 0.465 224 K N 0.641 120.933 120.400 -0.180 0.000 2.025 224 K HA 0.043 4.364 4.320 0.000 0.000 0.207 224 K C 2.225 178.716 176.600 -0.182 0.000 1.049 224 K CA 0.291 56.418 56.287 -0.266 0.000 0.933 224 K CB -0.519 31.645 32.500 -0.559 0.000 0.714 224 K HN 0.195 nan 8.250 nan 0.000 0.438 225 I N 0.935 121.399 120.570 -0.177 0.000 2.208 225 I HA -0.334 3.836 4.170 0.000 0.000 0.245 225 I C 1.779 177.786 176.117 -0.182 0.000 1.097 225 I CA 1.396 62.564 61.300 -0.220 0.000 1.363 225 I CB -0.234 37.540 38.000 -0.378 0.000 1.051 225 I HN 0.136 nan 8.210 nan 0.000 0.413 226 K N 0.221 120.534 120.400 -0.145 0.000 2.280 226 K HA -0.105 4.215 4.320 0.000 0.000 0.202 226 K C 1.940 178.506 176.600 -0.056 0.000 1.047 226 K CA 0.921 57.150 56.287 -0.097 0.000 0.942 226 K CB -0.075 32.379 32.500 -0.078 0.000 0.739 226 K HN 0.205 nan 8.250 nan 0.000 0.457 227 V N 1.752 121.622 119.914 -0.073 0.000 2.488 227 V HA -0.095 4.025 4.120 0.000 0.000 0.246 227 V C 1.204 177.251 176.094 -0.078 0.000 1.046 227 V CA 0.809 63.067 62.300 -0.070 0.000 1.053 227 V CB -0.374 31.384 31.823 -0.108 0.000 0.679 227 V HN 0.202 nan 8.190 nan 0.000 0.458 228 L N 0.270 121.457 121.223 -0.060 0.000 2.461 228 L HA 0.128 4.468 4.340 0.000 0.000 0.272 228 L C 0.272 177.208 176.870 0.111 0.000 1.197 228 L CA 0.247 55.074 54.840 -0.022 0.000 0.836 228 L CB -0.186 41.924 42.059 0.086 0.000 1.105 228 L HN 0.314 nan 8.230 nan 0.000 0.477 229 H N 3.529 122.614 119.070 0.026 0.000 2.741 229 H HA 0.176 4.732 4.556 0.000 0.000 0.261 229 H C 0.813 176.188 175.328 0.080 0.000 1.365 229 H CA -0.605 55.457 56.048 0.024 0.000 1.266 229 H CB 0.645 30.412 29.762 0.008 0.000 1.485 229 H HN 0.579 nan 8.280 nan 0.000 0.529 230 L N 1.333 122.679 121.223 0.204 0.000 1.990 230 L HA -0.256 4.084 4.340 0.000 0.000 0.213 230 L C 2.242 179.268 176.870 0.260 0.000 1.072 230 L CA 1.594 56.578 54.840 0.240 0.000 0.755 230 L CB -0.295 41.786 42.059 0.037 0.000 0.889 230 L HN 0.519 nan 8.230 nan 0.000 0.432 231 K N -0.241 120.244 120.400 0.142 0.000 2.057 231 K HA -0.161 4.159 4.320 0.000 0.000 0.207 231 K C 1.788 178.459 176.600 0.119 0.000 1.049 231 K CA 1.497 57.855 56.287 0.119 0.000 0.931 231 K CB -0.211 32.322 32.500 0.055 0.000 0.714 231 K HN 0.280 nan 8.250 nan 0.000 0.440 232 D N 0.723 121.183 120.400 0.100 0.000 2.144 232 D HA -0.136 4.504 4.640 0.000 0.000 0.199 232 D C 1.887 178.211 176.300 0.040 0.000 0.984 232 D CA 1.268 55.309 54.000 0.068 0.000 0.834 232 D CB -0.043 40.804 40.800 0.078 0.000 0.955 232 D HN 0.190 nan 8.370 nan 0.000 0.465 233 M N 0.143 119.777 119.600 0.057 0.000 2.099 233 M HA -0.149 4.331 4.480 0.000 0.000 0.262 233 M C 1.877 178.140 176.300 -0.062 0.000 1.067 233 M CA 1.176 56.416 55.300 -0.101 0.000 1.124 233 M CB -0.145 32.366 32.600 -0.149 0.000 1.353 233 M HN -0.150 nan 8.290 nan 0.000 0.410 234 D N 0.239 120.783 120.400 0.241 0.000 2.158 234 D HA -0.255 4.385 4.640 0.000 0.000 0.197 234 D C 1.940 178.314 176.300 0.123 0.000 0.995 234 D CA 1.393 55.585 54.000 0.319 0.000 0.846 234 D CB -0.084 40.985 40.800 0.448 0.000 0.941 234 D HN 0.378 nan 8.370 nan 0.000 0.456 235 Q N -0.914 118.934 119.800 0.080 0.000 2.297 235 Q HA -0.170 4.171 4.340 0.000 0.000 0.208 235 Q C 1.229 177.238 176.000 0.015 0.000 0.981 235 Q CA 1.049 56.881 55.803 0.047 0.000 0.876 235 Q CB 0.147 28.908 28.738 0.038 0.000 0.921 235 Q HN 0.289 nan 8.270 nan 0.000 0.446 236 Q N -0.545 119.235 119.800 -0.034 0.000 2.319 236 Q HA 0.243 4.583 4.340 0.000 0.000 0.209 236 Q C -0.071 175.873 176.000 -0.094 0.000 0.884 236 Q CA 0.194 55.962 55.803 -0.057 0.000 0.938 236 Q CB 0.826 29.505 28.738 -0.098 0.000 1.098 236 Q HN 0.330 nan 8.270 nan 0.000 0.517 237 L N 0.507 121.650 121.223 -0.134 0.000 2.331 237 L HA 0.319 4.659 4.340 0.000 0.000 0.275 237 L C 0.936 177.769 176.870 -0.061 0.000 1.022 237 L CA -0.523 54.191 54.840 -0.209 0.000 0.812 237 L CB 1.262 43.012 42.059 -0.515 0.000 1.257 237 L HN -0.135 nan 8.230 nan 0.000 0.435 238 D N 1.250 121.603 120.400 -0.078 0.000 2.216 238 D HA 0.089 4.729 4.640 0.000 0.000 0.208 238 D C -0.300 176.159 176.300 0.265 0.000 0.960 238 D CA 1.354 55.420 54.000 0.110 0.000 0.861 238 D CB 0.620 41.496 40.800 0.128 0.000 0.985 238 D HN 0.341 nan 8.370 nan 0.000 0.493 239 F N -2.310 117.626 119.950 -0.023 0.000 2.770 239 F HA 0.481 5.008 4.527 0.000 0.000 0.313 239 F C -2.222 173.582 175.800 0.006 0.000 1.154 239 F CA -1.677 56.362 58.000 0.064 0.000 0.923 239 F CB 0.423 39.442 39.000 0.031 0.000 1.301 239 F HN -0.343 nan 8.300 nan 0.000 0.449 240 W N 1.543 122.946 121.300 0.172 0.000 2.587 240 W HA 0.555 5.215 4.660 0.000 0.000 0.324 240 W C -0.789 175.783 176.519 0.088 0.000 1.040 240 W CA -0.689 56.678 57.345 0.036 0.000 1.222 240 W CB 1.515 30.916 29.460 -0.098 0.000 1.381 240 W HN 0.315 nan 8.180 nan 0.000 0.483 241 N N 3.670 122.551 118.700 0.300 0.000 2.527 241 N HA 0.177 4.917 4.740 0.000 0.000 0.236 241 N C -1.023 174.587 175.510 0.166 0.000 0.999 241 N CA -0.565 52.627 53.050 0.237 0.000 0.935 241 N CB 1.282 39.930 38.487 0.268 0.000 1.132 241 N HN 0.366 nan 8.380 nan 0.000 0.511 242 L N 2.773 124.026 121.223 0.050 0.000 2.418 242 L HA 0.209 4.549 4.340 0.000 0.000 0.274 242 L C 0.453 177.263 176.870 -0.100 0.000 1.135 242 L CA 0.340 55.162 54.840 -0.030 0.000 0.870 242 L CB 0.196 42.190 42.059 -0.109 0.000 1.154 242 L HN 0.435 nan 8.230 nan 0.000 0.462 243 M N 6.412 125.934 119.600 -0.131 0.000 3.436 243 M HA 0.202 4.682 4.480 0.000 0.000 0.240 243 M C 0.719 176.633 176.300 -0.643 0.000 1.469 243 M CA -0.016 54.944 55.300 -0.566 0.000 1.622 243 M CB 0.043 32.487 32.600 -0.260 0.000 1.098 243 M HN 0.798 nan 8.290 nan 0.000 0.568 244 A N 3.250 125.724 122.820 -0.577 0.000 3.074 244 A HA 0.378 4.698 4.320 0.000 0.000 0.251 244 A C -0.698 176.551 177.584 -0.558 0.000 1.695 244 A CA -0.178 51.693 52.037 -0.277 0.000 1.343 244 A CB -0.918 18.036 19.000 -0.078 0.000 1.078 244 A HN 0.728 nan 8.150 nan 0.000 0.644 245 Y N -4.683 115.373 120.300 -0.406 0.000 2.853 245 Y HA 0.548 5.098 4.550 0.000 0.000 0.326 245 Y C -0.257 175.496 175.900 -0.246 0.000 1.384 245 Y CA -1.934 55.873 58.100 -0.488 0.000 1.077 245 Y CB 0.054 38.412 38.460 -0.171 0.000 1.395 245 Y HN 0.162 nan 8.280 nan 0.000 0.451 246 D N -0.676 119.875 120.400 0.253 0.000 2.837 246 D HA -0.203 4.437 4.640 0.000 0.000 0.230 246 D C 0.295 176.867 176.300 0.453 0.000 1.152 246 D CA 1.091 55.289 54.000 0.330 0.000 0.736 246 D CB -1.230 39.684 40.800 0.191 0.000 1.084 246 D HN 0.628 nan 8.370 nan 0.000 0.429 247 Y N -0.876 119.597 120.300 0.289 0.000 2.509 247 Y HA 0.338 4.888 4.550 0.000 0.000 0.293 247 Y C 1.598 177.810 175.900 0.519 0.000 1.133 247 Y CA 0.613 58.906 58.100 0.321 0.000 1.283 247 Y CB 0.143 38.809 38.460 0.343 0.000 1.001 247 Y HN 0.240 nan 8.280 nan 0.000 0.555 248 A N -1.491 121.673 122.820 0.572 0.000 2.572 248 A HA 0.816 5.136 4.320 0.000 0.000 0.295 248 A C 0.114 177.679 177.584 -0.032 0.000 1.072 248 A CA 0.034 52.258 52.037 0.311 0.000 0.691 248 A CB 1.212 20.376 19.000 0.274 0.000 1.291 248 A HN 0.258 nan 8.150 nan 0.000 0.404 249 G N -0.728 107.699 108.800 -0.622 0.000 2.364 249 G HA2 0.525 4.485 3.960 0.000 0.000 0.286 249 G HA3 0.525 4.485 3.960 0.000 0.000 0.286 249 G C 0.854 175.321 174.900 -0.722 0.000 1.241 249 G CA 0.836 45.413 45.100 -0.871 0.000 0.887 249 G HN 1.810 nan 8.290 nan 0.000 0.484 250 S N -0.385 115.031 115.700 -0.474 0.000 2.442 250 S HA -0.053 4.417 4.470 0.000 0.000 0.236 250 S C 1.967 176.618 174.600 0.085 0.000 1.007 250 S CA 2.123 60.308 58.200 -0.027 0.000 0.965 250 S CB -0.615 62.625 63.200 0.066 0.000 0.773 250 S HN 1.097 nan 8.310 nan 0.000 0.504 251 F N 1.572 121.653 119.950 0.219 0.000 2.811 251 F HA 0.495 5.022 4.527 0.000 0.000 0.301 251 F C 0.477 176.426 175.800 0.248 0.000 1.151 251 F CA -0.939 57.189 58.000 0.213 0.000 1.412 251 F CB -0.889 38.224 39.000 0.189 0.000 1.113 251 F HN -0.037 nan 8.300 nan 0.000 0.579 252 S N 0.093 115.825 115.700 0.053 0.000 2.578 252 S HA 0.237 4.708 4.470 0.000 0.000 0.283 252 S C 1.082 175.844 174.600 0.271 0.000 1.195 252 S CA -0.466 57.846 58.200 0.188 0.000 1.050 252 S CB 1.761 65.007 63.200 0.076 0.000 1.012 252 S HN 0.214 nan 8.310 nan 0.000 0.511 253 S N 1.150 116.966 115.700 0.192 0.000 2.383 253 S HA 0.101 4.571 4.470 0.000 0.000 0.227 253 S C 0.497 175.197 174.600 0.167 0.000 1.026 253 S CA 0.886 59.167 58.200 0.135 0.000 0.981 253 S CB -0.256 62.988 63.200 0.072 0.000 0.818 253 S HN 0.479 nan 8.310 nan 0.000 0.472 254 L N 0.302 121.623 121.223 0.163 0.000 2.327 254 L HA 0.445 4.785 4.340 0.000 0.000 0.258 254 L C 0.157 176.933 176.870 -0.157 0.000 1.024 254 L CA -0.964 53.943 54.840 0.110 0.000 0.825 254 L CB 1.747 43.786 42.059 -0.033 0.000 1.386 254 L HN 0.030 nan 8.230 nan 0.000 0.417 255 S N -0.392 115.037 115.700 -0.451 0.000 2.584 255 S HA 0.723 5.193 4.470 0.000 0.000 0.270 255 S C -0.027 173.967 174.600 -1.011 0.000 1.346 255 S CA 0.181 57.514 58.200 -1.446 0.000 1.018 255 S CB 1.277 63.782 63.200 -1.159 0.000 0.899 255 S HN 0.956 nan 8.310 nan 0.000 0.542 256 G N 0.459 108.570 108.800 -1.148 0.000 2.495 256 G HA2 0.425 4.385 3.960 0.000 0.000 0.294 256 G HA3 0.425 4.385 3.960 0.000 0.000 0.294 256 G C -1.734 172.914 174.900 -0.421 0.000 1.397 256 G CA -0.963 43.763 45.100 -0.623 0.000 0.790 256 G HN 0.792 nan 8.290 nan 0.000 0.486 257 H N 0.509 119.561 119.070 -0.030 0.000 2.646 257 H HA 0.197 4.754 4.556 0.000 0.000 0.325 257 H C 0.960 176.400 175.328 0.187 0.000 1.075 257 H CA 0.420 56.507 56.048 0.065 0.000 1.421 257 H CB 1.976 31.771 29.762 0.054 0.000 1.461 257 H HN 0.719 nan 8.280 nan 0.000 0.525 258 Q N 1.685 121.641 119.800 0.260 0.000 2.424 258 Q HA 0.278 4.618 4.340 0.000 0.000 0.204 258 Q C 0.606 176.523 176.000 -0.138 0.000 0.933 258 Q CA 0.726 56.646 55.803 0.195 0.000 0.929 258 Q CB 0.834 29.676 28.738 0.173 0.000 1.037 258 Q HN 0.521 nan 8.270 nan 0.000 0.511 259 A N 1.384 124.134 122.820 -0.117 0.000 2.504 259 A HA 0.135 4.455 4.320 0.000 0.000 0.263 259 A C -0.560 176.968 177.584 -0.094 0.000 0.885 259 A CA -0.683 51.127 52.037 -0.379 0.000 1.086 259 A CB -0.249 18.621 19.000 -0.217 0.000 1.203 259 A HN 0.447 nan 8.150 nan 0.000 0.496 260 N N 0.485 119.256 118.700 0.118 0.000 2.407 260 N HA 0.085 4.825 4.740 0.000 0.000 0.250 260 N C 0.865 176.400 175.510 0.040 0.000 1.236 260 N CA 0.295 53.383 53.050 0.063 0.000 0.879 260 N CB 1.348 39.889 38.487 0.089 0.000 1.088 260 N HN -0.052 nan 8.380 nan 0.000 0.450 261 V N 1.069 120.864 119.914 -0.198 0.000 2.488 261 V HA -0.063 4.057 4.120 0.000 0.000 0.246 261 V C -0.069 175.717 176.094 -0.513 0.000 1.046 261 V CA 1.290 63.282 62.300 -0.513 0.000 1.053 261 V CB -0.753 30.437 31.823 -1.055 0.000 0.679 261 V HN 0.603 nan 8.190 nan 0.000 0.458 262 Y N -0.771 119.486 120.300 -0.071 0.000 2.562 262 Y HA 0.471 5.021 4.550 0.000 0.000 0.343 262 Y C 0.213 176.108 175.900 -0.008 0.000 1.025 262 Y CA -1.934 56.146 58.100 -0.034 0.000 1.082 262 Y CB 0.633 39.064 38.460 -0.047 0.000 1.264 262 Y HN -0.009 nan 8.280 nan 0.000 0.478 263 N N 1.157 119.968 118.700 0.184 0.000 2.492 263 N HA -0.011 4.729 4.740 0.000 0.000 0.260 263 N C -1.100 174.455 175.510 0.075 0.000 1.215 263 N CA 0.068 53.174 53.050 0.094 0.000 0.923 263 N CB 0.485 39.004 38.487 0.053 0.000 1.092 263 N HN 0.580 nan 8.380 nan 0.000 0.448 264 D N 1.361 121.794 120.400 0.054 0.000 2.428 264 D HA 0.088 4.728 4.640 0.000 0.000 0.221 264 D C 0.777 177.085 176.300 0.012 0.000 1.123 264 D CA -0.252 53.768 54.000 0.034 0.000 0.869 264 D CB 0.418 41.247 40.800 0.049 0.000 1.032 264 D HN 0.694 nan 8.370 nan 0.000 0.506 265 T N -0.290 114.264 114.554 -0.000 0.000 3.007 265 T HA -0.163 4.187 4.350 0.000 0.000 0.270 265 T C 1.665 176.357 174.700 -0.013 0.000 1.107 265 T CA 1.202 63.295 62.100 -0.011 0.000 1.118 265 T CB -0.114 68.743 68.868 -0.019 0.000 0.889 265 T HN 0.256 nan 8.240 nan 0.000 0.506 266 S N 0.615 116.310 115.700 -0.009 0.000 2.528 266 S HA 0.150 4.620 4.470 0.000 0.000 0.219 266 S C 0.878 175.469 174.600 -0.015 0.000 0.985 266 S CA -0.014 58.179 58.200 -0.012 0.000 0.914 266 S CB -0.276 62.919 63.200 -0.009 0.000 0.776 266 S HN 0.486 nan 8.310 nan 0.000 0.526 267 N N 1.030 119.724 118.700 -0.011 0.000 2.732 267 N HA 0.271 5.011 4.740 0.000 0.000 0.230 267 N C -2.428 173.071 175.510 -0.017 0.000 1.487 267 N CA -1.471 51.566 53.050 -0.022 0.000 0.765 267 N CB 1.182 39.654 38.487 -0.025 0.000 1.384 267 N HN 0.003 nan 8.380 nan 0.000 0.530 268 P HA -0.145 nan 4.420 nan 0.000 0.218 268 P C 1.469 178.744 177.300 -0.041 0.000 1.148 268 P CA 0.747 63.833 63.100 -0.025 0.000 0.822 268 P CB 0.585 32.266 31.700 -0.032 0.000 0.784 269 L N 0.347 121.536 121.223 -0.056 0.000 2.265 269 L HA -0.112 4.228 4.340 0.000 0.000 0.215 269 L C 2.614 179.426 176.870 -0.096 0.000 1.117 269 L CA 1.833 56.628 54.840 -0.074 0.000 0.782 269 L CB -0.926 41.087 42.059 -0.077 0.000 0.914 269 L HN 0.157 nan 8.230 nan 0.000 0.441 270 S N -2.018 113.625 115.700 -0.095 0.000 2.527 270 S HA -0.039 4.431 4.470 0.000 0.000 0.222 270 S C 1.098 175.689 174.600 -0.015 0.000 0.985 270 S CA 0.403 58.511 58.200 -0.153 0.000 0.921 270 S CB -0.377 62.704 63.200 -0.197 0.000 0.772 270 S HN 0.441 nan 8.310 nan 0.000 0.529 271 T N -0.356 114.223 114.554 0.042 0.000 3.401 271 T HA 0.455 4.805 4.350 0.000 0.000 0.341 271 T C -1.920 172.779 174.700 -0.001 0.000 1.674 271 T CA -1.520 60.640 62.100 0.101 0.000 1.600 271 T CB 1.271 70.214 68.868 0.124 0.000 0.974 271 T HN 0.030 nan 8.240 nan 0.000 0.672 272 P HA 0.053 nan 4.420 nan 0.000 0.222 272 P C -0.272 176.656 177.300 -0.620 0.000 1.147 272 P CA 0.586 63.520 63.100 -0.276 0.000 0.790 272 P CB 0.008 31.605 31.700 -0.173 0.000 0.780 273 F N -0.191 119.695 119.950 -0.107 0.000 2.650 273 F HA 0.424 4.951 4.527 0.000 0.000 0.320 273 F C 0.105 175.715 175.800 -0.316 0.000 1.091 273 F CA -0.900 56.892 58.000 -0.345 0.000 0.962 273 F CB 1.538 40.049 39.000 -0.816 0.000 1.363 273 F HN -0.182 nan 8.300 nan 0.000 0.482 274 N N -2.568 116.056 118.700 -0.126 0.000 2.367 274 N HA 0.308 5.048 4.740 0.000 0.000 0.278 274 N C -0.722 174.798 175.510 0.016 0.000 1.117 274 N CA -0.692 52.365 53.050 0.012 0.000 0.867 274 N CB 1.683 40.204 38.487 0.058 0.000 1.649 274 N HN 0.374 nan 8.380 nan 0.000 0.479 275 T N -0.004 114.625 114.554 0.125 0.000 2.788 275 T HA -0.202 4.148 4.350 0.000 0.000 0.268 275 T C 1.452 176.209 174.700 0.094 0.000 1.044 275 T CA 1.737 63.917 62.100 0.134 0.000 1.139 275 T CB -0.282 68.643 68.868 0.095 0.000 0.867 275 T HN 0.654 nan 8.240 nan 0.000 0.454 276 Q N 1.162 120.985 119.800 0.039 0.000 2.061 276 Q HA -0.125 4.216 4.340 0.000 0.000 0.204 276 Q C 2.294 178.367 176.000 0.122 0.000 0.984 276 Q CA 2.065 57.947 55.803 0.132 0.000 0.846 276 Q CB -0.955 27.898 28.738 0.190 0.000 0.902 276 Q HN 0.415 nan 8.270 nan 0.000 0.421 277 T N 0.300 114.906 114.554 0.087 0.000 2.720 277 T HA -0.188 4.163 4.350 0.000 0.000 0.268 277 T C 1.666 176.395 174.700 0.048 0.000 1.037 277 T CA 1.450 63.584 62.100 0.056 0.000 1.144 277 T CB -0.616 68.270 68.868 0.030 0.000 0.864 277 T HN 0.500 nan 8.240 nan 0.000 0.444 278 A N 1.108 123.973 122.820 0.075 0.000 1.873 278 A HA 0.044 4.364 4.320 0.000 0.000 0.215 278 A C 2.295 179.995 177.584 0.194 0.000 1.186 278 A CA 1.128 53.231 52.037 0.111 0.000 0.616 278 A CB -0.814 18.294 19.000 0.180 0.000 0.823 278 A HN 0.478 nan 8.150 nan 0.000 0.442 279 L N -0.388 120.944 121.223 0.182 0.000 2.131 279 L HA -0.191 4.149 4.340 0.000 0.000 0.210 279 L C 1.948 178.878 176.870 0.099 0.000 1.092 279 L CA 1.251 56.187 54.840 0.160 0.000 0.759 279 L CB -0.641 41.483 42.059 0.108 0.000 0.903 279 L HN 0.335 nan 8.230 nan 0.000 0.435 280 D N 0.170 120.611 120.400 0.069 0.000 2.117 280 D HA -0.149 4.491 4.640 0.000 0.000 0.197 280 D C 2.391 178.683 176.300 -0.014 0.000 0.987 280 D CA 1.143 55.161 54.000 0.030 0.000 0.829 280 D CB -0.166 40.653 40.800 0.031 0.000 0.961 280 D HN 0.261 nan 8.370 nan 0.000 0.460 281 L N -0.326 120.865 121.223 -0.054 0.000 2.017 281 L HA -0.207 4.133 4.340 0.000 0.000 0.208 281 L C 2.492 179.234 176.870 -0.214 0.000 1.073 281 L CA 1.084 55.830 54.840 -0.157 0.000 0.745 281 L CB -0.507 41.401 42.059 -0.252 0.000 0.894 281 L HN 0.043 nan 8.230 nan 0.000 0.432 282 Y N 0.171 120.388 120.300 -0.138 0.000 2.145 282 Y HA -0.223 4.328 4.550 0.000 0.000 0.286 282 Y C 2.830 178.611 175.900 -0.199 0.000 1.145 282 Y CA 1.441 59.401 58.100 -0.233 0.000 1.148 282 Y CB -0.331 37.943 38.460 -0.309 0.000 0.981 282 Y HN 0.017 nan 8.280 nan 0.000 0.507 283 R N -0.520 119.992 120.500 0.020 0.000 2.066 283 R HA -0.087 4.253 4.340 0.000 0.000 0.232 283 R C 2.489 178.772 176.300 -0.028 0.000 1.131 283 R CA 1.096 57.186 56.100 -0.017 0.000 0.955 283 R CB -0.668 29.625 30.300 -0.011 0.000 0.851 283 R HN 0.287 nan 8.270 nan 0.000 0.432 284 A N 0.797 123.598 122.820 -0.032 0.000 2.019 284 A HA -0.066 4.254 4.320 0.000 0.000 0.219 284 A C 2.195 179.752 177.584 -0.045 0.000 1.164 284 A CA 1.583 53.599 52.037 -0.035 0.000 0.644 284 A CB -0.789 18.189 19.000 -0.037 0.000 0.805 284 A HN 0.470 nan 8.150 nan 0.000 0.449 285 G N -2.056 106.704 108.800 -0.067 0.000 2.848 285 G HA2 0.335 4.295 3.960 0.000 0.000 0.208 285 G HA3 0.335 4.295 3.960 0.000 0.000 0.208 285 G C 1.118 175.993 174.900 -0.042 0.000 1.152 285 G CA 0.624 45.682 45.100 -0.070 0.000 0.789 285 G HN 1.639 nan 8.290 nan 0.000 0.531 286 G N -1.575 107.205 108.800 -0.033 0.000 2.184 286 G HA2 -0.217 3.743 3.960 0.000 0.000 0.206 286 G HA3 -0.217 3.743 3.960 0.000 0.000 0.206 286 G C 0.169 175.064 174.900 -0.009 0.000 0.995 286 G CA -0.013 45.080 45.100 -0.012 0.000 0.651 286 G HN 0.659 nan 8.290 nan 0.000 0.511 287 V N 3.504 123.389 119.914 -0.049 0.000 2.461 287 V HA 0.450 4.570 4.120 0.000 0.000 0.275 287 V C -1.182 174.875 176.094 -0.061 0.000 1.047 287 V CA -1.282 60.968 62.300 -0.082 0.000 0.955 287 V CB 1.268 32.896 31.823 -0.325 0.000 0.988 287 V HN 0.260 nan 8.190 nan 0.000 0.471 288 P HA 0.158 nan 4.420 nan 0.000 0.271 288 P C 0.552 177.832 177.300 -0.033 0.000 1.216 288 P CA -0.146 62.947 63.100 -0.011 0.000 0.776 288 P CB 1.328 33.039 31.700 0.018 0.000 0.881 289 A N 4.308 127.105 122.820 -0.038 0.000 1.917 289 A HA -0.242 4.079 4.320 0.000 0.000 0.219 289 A C 1.756 179.321 177.584 -0.033 0.000 1.182 289 A CA 2.023 54.030 52.037 -0.051 0.000 0.633 289 A CB -1.592 17.377 19.000 -0.050 0.000 0.819 289 A HN 0.793 nan 8.150 nan 0.000 0.448 290 N N -1.195 117.497 118.700 -0.014 0.000 2.571 290 N HA -0.071 4.669 4.740 0.000 0.000 0.189 290 N C 0.900 176.422 175.510 0.019 0.000 1.154 290 N CA 0.723 53.769 53.050 -0.007 0.000 0.907 290 N CB -0.080 38.392 38.487 -0.026 0.000 0.977 290 N HN 0.480 nan 8.380 nan 0.000 0.449 291 K N 0.387 120.820 120.400 0.055 0.000 2.374 291 K HA 0.313 4.633 4.320 0.000 0.000 0.202 291 K C -0.188 176.526 176.600 0.190 0.000 1.040 291 K CA -0.071 56.316 56.287 0.168 0.000 1.085 291 K CB 0.856 33.515 32.500 0.264 0.000 0.873 291 K HN 0.210 nan 8.250 nan 0.000 0.539 292 I N 2.088 122.677 120.570 0.032 0.000 2.328 292 I HA 0.160 4.330 4.170 0.000 0.000 0.287 292 I C -0.370 175.734 176.117 -0.022 0.000 1.012 292 I CA -0.940 60.341 61.300 -0.032 0.000 1.195 292 I CB 1.599 39.484 38.000 -0.191 0.000 1.350 292 I HN -0.294 nan 8.210 nan 0.000 0.464 293 V N 7.033 126.958 119.914 0.017 0.000 2.432 293 V HA 0.179 4.299 4.120 0.000 0.000 0.275 293 V C 0.065 176.124 176.094 -0.058 0.000 1.043 293 V CA -0.644 61.632 62.300 -0.040 0.000 0.925 293 V CB 1.667 33.467 31.823 -0.039 0.000 0.985 293 V HN 0.436 nan 8.190 nan 0.000 0.466 294 L N 5.769 126.931 121.223 -0.101 0.000 2.342 294 L HA 0.581 4.921 4.340 0.000 0.000 0.285 294 L C 0.838 177.609 176.870 -0.166 0.000 1.095 294 L CA 0.519 55.297 54.840 -0.103 0.000 0.843 294 L CB 0.263 42.282 42.059 -0.067 0.000 1.201 294 L HN 0.722 nan 8.230 nan 0.000 0.445 295 G N 5.820 114.554 108.800 -0.110 0.000 2.442 295 G HA2 0.480 4.440 3.960 0.000 0.000 0.249 295 G HA3 0.480 4.440 3.960 0.000 0.000 0.249 295 G C -0.548 174.351 174.900 -0.001 0.000 1.263 295 G CA -0.523 44.551 45.100 -0.043 0.000 0.846 295 G HN 0.622 nan 8.290 nan 0.000 0.555 296 M N 2.813 122.473 119.600 0.101 0.000 2.484 296 M HA 0.345 4.825 4.480 0.000 0.000 0.289 296 M C -2.585 173.905 176.300 0.317 0.000 1.206 296 M CA -1.801 53.588 55.300 0.148 0.000 0.892 296 M CB 3.616 36.178 32.600 -0.063 0.000 1.712 296 M HN 0.295 nan 8.290 nan 0.000 0.462 297 P HA 0.288 nan 4.420 nan 0.000 0.288 297 P C -0.883 176.381 177.300 -0.060 0.000 1.267 297 P CA -0.321 62.644 63.100 -0.224 0.000 0.815 297 P CB 0.973 32.171 31.700 -0.837 0.000 0.989 298 L N 4.035 125.333 121.223 0.125 0.000 3.108 298 L HA 0.307 4.647 4.340 0.000 0.000 0.251 298 L C -0.337 176.735 176.870 0.336 0.000 1.315 298 L CA -0.400 54.554 54.840 0.190 0.000 1.048 298 L CB -0.673 41.510 42.059 0.207 0.000 1.432 298 L HN 0.495 nan 8.230 nan 0.000 0.543 299 Y N -3.190 117.249 120.300 0.232 0.000 2.713 299 Y HA 0.792 5.342 4.550 0.000 0.000 0.335 299 Y C -0.371 175.692 175.900 0.271 0.000 1.222 299 Y CA -1.337 56.912 58.100 0.248 0.000 1.061 299 Y CB 0.754 39.337 38.460 0.206 0.000 1.314 299 Y HN -0.106 nan 8.280 nan 0.000 0.453 300 G N 1.137 110.192 108.800 0.425 0.000 2.498 300 G HA2 0.692 4.652 3.960 0.000 0.000 0.312 300 G HA3 0.692 4.652 3.960 0.000 0.000 0.312 300 G C -1.542 173.609 174.900 0.419 0.000 1.230 300 G CA -1.475 43.861 45.100 0.394 0.000 0.968 300 G HN 0.581 nan 8.290 nan 0.000 0.481 301 R N 0.648 121.307 120.500 0.266 0.000 2.387 301 R HA 0.482 4.822 4.340 0.000 0.000 0.314 301 R C -0.207 175.999 176.300 -0.157 0.000 0.958 301 R CA -0.434 55.697 56.100 0.053 0.000 0.846 301 R CB 1.823 32.115 30.300 -0.014 0.000 1.147 301 R HN 0.696 nan 8.270 nan 0.000 0.447 302 S N 2.090 117.632 115.700 -0.263 0.000 2.651 302 S HA 0.732 5.202 4.470 0.000 0.000 0.291 302 S C -0.485 173.578 174.600 -0.896 0.000 1.141 302 S CA -0.643 57.285 58.200 -0.452 0.000 1.027 302 S CB 1.152 64.215 63.200 -0.229 0.000 1.043 302 S HN 0.378 nan 8.310 nan 0.000 0.530 303 F N 0.016 119.718 119.950 -0.413 0.000 2.557 303 F HA 0.694 5.221 4.527 0.000 0.000 0.316 303 F C 0.323 176.083 175.800 -0.066 0.000 1.141 303 F CA -0.791 57.034 58.000 -0.292 0.000 0.922 303 F CB 1.889 40.609 39.000 -0.467 0.000 1.194 303 F HN 0.932 nan 8.300 nan 0.000 0.443 304 A N 2.292 125.362 122.820 0.416 0.000 2.295 304 A HA 0.581 4.901 4.320 0.000 0.000 0.318 304 A C 0.260 178.089 177.584 0.408 0.000 1.134 304 A CA -0.723 51.633 52.037 0.532 0.000 0.827 304 A CB 0.280 19.591 19.000 0.517 0.000 1.136 304 A HN 0.885 nan 8.150 nan 0.000 0.493 305 N N -0.068 118.832 118.700 0.332 0.000 2.714 305 N HA -0.141 4.599 4.740 0.000 0.000 0.253 305 N C -0.321 175.334 175.510 0.243 0.000 1.024 305 N CA 1.537 54.730 53.050 0.239 0.000 0.726 305 N CB -1.135 37.461 38.487 0.182 0.000 0.908 305 N HN 0.797 nan 8.380 nan 0.000 0.542 306 T N -1.033 113.688 114.554 0.278 0.000 2.876 306 T HA 0.281 4.631 4.350 0.000 0.000 0.289 306 T C 0.640 175.479 174.700 0.230 0.000 1.014 306 T CA -0.653 61.582 62.100 0.224 0.000 0.986 306 T CB 1.283 70.268 68.868 0.194 0.000 1.021 306 T HN -0.051 nan 8.240 nan 0.000 0.458 307 D N 2.275 122.735 120.400 0.099 0.000 2.269 307 D HA 0.247 4.887 4.640 0.000 0.000 0.208 307 D C 1.083 177.258 176.300 -0.208 0.000 0.963 307 D CA 1.132 55.155 54.000 0.039 0.000 0.864 307 D CB 0.255 41.051 40.800 -0.006 0.000 0.936 307 D HN 0.843 nan 8.370 nan 0.000 0.505 308 G N -0.570 108.076 108.800 -0.256 0.000 2.333 308 G HA2 0.195 4.155 3.960 0.000 0.000 0.288 308 G HA3 0.195 4.155 3.960 0.000 0.000 0.288 308 G C -3.031 171.606 174.900 -0.438 0.000 1.286 308 G CA -1.019 43.796 45.100 -0.475 0.000 0.865 308 G HN -0.251 nan 8.290 nan 0.000 0.506 309 P HA 0.383 nan 4.420 nan 0.000 0.268 309 P C 0.814 177.854 177.300 -0.432 0.000 1.204 309 P CA 1.946 64.656 63.100 -0.651 0.000 0.768 309 P CB 0.976 32.193 31.700 -0.805 0.000 0.842 310 G N 1.050 109.593 108.800 -0.428 0.000 2.176 310 G HA2 -0.203 3.757 3.960 0.000 0.000 0.252 310 G HA3 -0.203 3.757 3.960 0.000 0.000 0.252 310 G C 0.008 174.793 174.900 -0.192 0.000 1.024 310 G CA -0.093 44.846 45.100 -0.269 0.000 0.755 310 G HN 0.476 nan 8.290 nan 0.000 0.507 311 K N -0.606 119.675 120.400 -0.200 0.000 2.400 311 K HA 0.577 4.897 4.320 0.000 0.000 0.246 311 K C -2.747 173.837 176.600 -0.026 0.000 0.995 311 K CA -2.207 54.017 56.287 -0.105 0.000 0.840 311 K CB 1.645 34.082 32.500 -0.104 0.000 1.293 311 K HN -0.080 nan 8.250 nan 0.000 0.445 312 P HA 0.060 nan 4.420 nan 0.000 0.269 312 P C -1.097 176.285 177.300 0.136 0.000 1.215 312 P CA 0.263 63.387 63.100 0.040 0.000 0.780 312 P CB 0.189 31.887 31.700 -0.005 0.000 0.898 313 Y N -0.203 120.107 120.300 0.016 0.000 2.677 313 Y HA 0.743 5.294 4.550 0.000 0.000 0.334 313 Y C -1.244 174.713 175.900 0.095 0.000 1.154 313 Y CA -1.482 56.665 58.100 0.078 0.000 1.070 313 Y CB 1.244 39.786 38.460 0.137 0.000 1.294 313 Y HN 0.172 nan 8.280 nan 0.000 0.475 314 N N 0.771 119.548 118.700 0.129 0.000 2.581 314 N HA 0.518 5.258 4.740 0.000 0.000 0.279 314 N C -0.604 175.021 175.510 0.192 0.000 1.124 314 N CA 0.643 53.702 53.050 0.015 0.000 0.833 314 N CB 1.344 39.849 38.487 0.030 0.000 1.338 314 N HN 1.508 nan 8.380 nan 0.000 0.533 315 G N 0.471 109.401 108.800 0.218 0.000 2.781 315 G HA2 -0.135 3.825 3.960 0.000 0.000 0.683 315 G HA3 -0.135 3.825 3.960 0.000 0.000 0.683 315 G C 0.277 175.412 174.900 0.392 0.000 1.390 315 G CA -0.266 44.996 45.100 0.270 0.000 0.850 315 G HN 1.257 nan 8.290 nan 0.000 0.557 316 V N -1.405 118.667 119.914 0.263 0.000 3.477 316 V HA 0.683 4.803 4.120 0.000 0.000 0.297 316 V C 1.754 178.061 176.094 0.355 0.000 1.433 316 V CA 1.135 63.547 62.300 0.186 0.000 1.052 316 V CB -0.285 31.525 31.823 -0.021 0.000 0.895 316 V HN 2.989 nan 8.190 nan 0.000 0.438 317 G N 0.998 110.007 108.800 0.349 0.000 2.645 317 G HA2 -0.162 3.798 3.960 0.000 0.000 0.239 317 G HA3 -0.162 3.798 3.960 0.000 0.000 0.239 317 G C -0.307 174.727 174.900 0.223 0.000 1.331 317 G CA 0.244 45.551 45.100 0.345 0.000 0.890 317 G HN 0.544 nan 8.290 nan 0.000 0.572 318 Q N -0.138 119.794 119.800 0.220 0.000 2.226 318 Q HA 0.673 5.013 4.340 0.000 0.000 0.171 318 Q C 0.824 176.552 176.000 -0.453 0.000 1.077 318 Q CA 0.435 56.224 55.803 -0.023 0.000 1.135 318 Q CB 0.382 29.127 28.738 0.011 0.000 1.413 318 Q HN 1.918 nan 8.270 nan 0.000 0.589 319 G N -1.425 106.775 108.800 -0.999 0.000 2.550 319 G HA2 0.312 4.272 3.960 0.000 0.000 0.293 319 G HA3 0.312 4.272 3.960 0.000 0.000 0.293 319 G C -0.014 174.117 174.900 -1.281 0.000 1.402 319 G CA -0.146 43.848 45.100 -1.843 0.000 0.784 319 G HN 0.346 nan 8.290 nan 0.000 0.482 320 S N -1.043 114.033 115.700 -1.040 0.000 2.348 320 S HA -0.061 4.409 4.470 0.000 0.000 0.221 320 S C 1.296 175.172 174.600 -1.205 0.000 1.033 320 S CA 2.058 59.701 58.200 -0.928 0.000 1.010 320 S CB -0.177 62.579 63.200 -0.740 0.000 0.891 320 S HN 0.607 nan 8.310 nan 0.000 0.442 321 W N 1.097 122.296 121.300 -0.168 0.000 2.661 321 W HA 0.339 4.999 4.660 0.000 0.000 0.288 321 W C 0.337 176.788 176.519 -0.113 0.000 1.014 321 W CA -0.527 56.765 57.345 -0.089 0.000 1.396 321 W CB 0.654 30.106 29.460 -0.013 0.000 0.963 321 W HN 0.186 nan 8.180 nan 0.000 0.584 322 E N 0.424 120.596 120.200 -0.046 0.000 2.390 322 E HA 0.298 4.648 4.350 0.000 0.000 0.277 322 E C -1.064 175.409 176.600 -0.211 0.000 0.939 322 E CA -0.919 55.432 56.400 -0.082 0.000 0.769 322 E CB 0.829 30.511 29.700 -0.030 0.000 1.251 322 E HN -0.063 nan 8.360 nan 0.000 0.450 323 N N 0.329 118.931 118.700 -0.163 0.000 2.458 323 N HA 0.267 5.007 4.740 0.000 0.000 0.258 323 N C 0.800 176.209 175.510 -0.169 0.000 1.219 323 N CA 1.201 54.146 53.050 -0.175 0.000 0.902 323 N CB 0.532 38.977 38.487 -0.070 0.000 1.076 323 N HN 0.871 nan 8.380 nan 0.000 0.455 324 G N 0.310 109.001 108.800 -0.183 0.000 2.179 324 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 324 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 324 G C -0.174 174.625 174.900 -0.167 0.000 0.977 324 G CA 0.043 45.068 45.100 -0.125 0.000 0.641 324 G HN 0.472 nan 8.290 nan 0.000 0.533 325 V N -0.217 119.495 119.914 -0.336 0.000 2.531 325 V HA 0.757 4.877 4.120 0.000 0.000 0.301 325 V C -0.650 175.217 176.094 -0.378 0.000 1.034 325 V CA -0.855 61.338 62.300 -0.178 0.000 0.865 325 V CB 1.442 33.194 31.823 -0.118 0.000 0.995 325 V HN 0.311 nan 8.190 nan 0.000 0.424 326 W N 1.449 122.819 121.300 0.117 0.000 2.702 326 W HA 0.554 5.214 4.660 0.000 0.000 0.331 326 W C -0.206 176.394 176.519 0.136 0.000 1.049 326 W CA -0.641 56.745 57.345 0.069 0.000 1.230 326 W CB 1.041 30.517 29.460 0.026 0.000 1.408 326 W HN 0.427 nan 8.180 nan 0.000 0.492 327 D N 1.412 122.000 120.400 0.313 0.000 2.443 327 D HA -0.123 4.517 4.640 0.000 0.000 0.239 327 D C 0.832 177.267 176.300 0.224 0.000 1.136 327 D CA 0.187 54.364 54.000 0.296 0.000 0.879 327 D CB 0.574 41.524 40.800 0.251 0.000 1.195 327 D HN 0.462 nan 8.370 nan 0.000 0.443 328 Y N 3.255 123.629 120.300 0.122 0.000 2.256 328 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 328 Y C 1.974 177.862 175.900 -0.020 0.000 1.155 328 Y CA 1.772 59.879 58.100 0.010 0.000 1.203 328 Y CB 0.037 38.531 38.460 0.056 0.000 0.980 328 Y HN 0.420 nan 8.280 nan 0.000 0.530 329 K N -0.291 120.040 120.400 -0.116 0.000 2.360 329 K HA 0.008 4.328 4.320 0.000 0.000 0.201 329 K C 1.670 178.141 176.600 -0.215 0.000 1.046 329 K CA 1.203 57.359 56.287 -0.219 0.000 0.945 329 K CB -0.378 32.095 32.500 -0.045 0.000 0.750 329 K HN 0.276 nan 8.250 nan 0.000 0.464 330 A N 1.173 123.901 122.820 -0.154 0.000 2.308 330 A HA 0.287 4.607 4.320 0.000 0.000 0.217 330 A C 0.424 177.868 177.584 -0.233 0.000 1.216 330 A CA -0.361 51.601 52.037 -0.125 0.000 0.864 330 A CB 0.022 19.027 19.000 0.009 0.000 0.902 330 A HN 0.183 nan 8.150 nan 0.000 0.499 331 L N 1.161 122.150 121.223 -0.391 0.000 2.334 331 L HA 0.439 4.780 4.340 0.000 0.000 0.276 331 L C -2.379 174.252 176.870 -0.398 0.000 1.014 331 L CA -2.382 52.158 54.840 -0.499 0.000 0.815 331 L CB 1.990 43.492 42.059 -0.928 0.000 1.268 331 L HN 0.022 nan 8.230 nan 0.000 0.428 332 P HA 0.173 nan 4.420 nan 0.000 0.276 332 P C -1.364 175.841 177.300 -0.157 0.000 1.244 332 P CA -0.603 62.414 63.100 -0.138 0.000 0.801 332 P CB 0.923 32.647 31.700 0.040 0.000 1.006 333 Q N 0.332 120.029 119.800 -0.171 0.000 2.368 333 Q HA 0.465 4.805 4.340 0.000 0.000 0.237 333 Q C 0.312 176.244 176.000 -0.113 0.000 0.987 333 Q CA -0.692 55.004 55.803 -0.177 0.000 0.896 333 Q CB 0.469 29.053 28.738 -0.255 0.000 1.241 333 Q HN 0.529 nan 8.270 nan 0.000 0.485 334 A N 0.656 123.412 122.820 -0.106 0.000 2.540 334 A HA 0.362 4.682 4.320 0.000 0.000 0.239 334 A C 1.203 178.744 177.584 -0.071 0.000 1.061 334 A CA 0.798 52.788 52.037 -0.077 0.000 0.758 334 A CB -0.722 18.235 19.000 -0.072 0.000 0.991 334 A HN 0.997 nan 8.150 nan 0.000 0.502 335 G N 0.493 109.262 108.800 -0.052 0.000 2.241 335 G HA2 0.147 4.107 3.960 0.000 0.000 0.244 335 G HA3 0.147 4.107 3.960 0.000 0.000 0.244 335 G C 0.569 175.449 174.900 -0.034 0.000 0.998 335 G CA 0.583 45.656 45.100 -0.045 0.000 0.621 335 G HN 2.226 nan 8.290 nan 0.000 0.519 336 A N -0.224 122.579 122.820 -0.028 0.000 2.282 336 A HA 0.834 5.154 4.320 0.000 0.000 0.319 336 A C 0.214 177.800 177.584 0.003 0.000 1.121 336 A CA 0.708 52.747 52.037 0.003 0.000 0.836 336 A CB 1.098 20.116 19.000 0.031 0.000 1.146 336 A HN 0.688 nan 8.150 nan 0.000 0.494 337 T N 1.750 116.313 114.554 0.015 0.000 2.829 337 T HA 0.375 4.725 4.350 0.000 0.000 0.280 337 T C -0.388 174.178 174.700 -0.224 0.000 0.999 337 T CA -0.359 61.683 62.100 -0.097 0.000 0.983 337 T CB 1.045 69.845 68.868 -0.114 0.000 0.968 337 T HN 0.686 nan 8.240 nan 0.000 0.446 338 E N 2.199 122.240 120.200 -0.264 0.000 2.343 338 E HA 0.242 4.592 4.350 0.000 0.000 0.269 338 E C -0.422 175.800 176.600 -0.629 0.000 1.047 338 E CA -0.539 55.682 56.400 -0.298 0.000 0.874 338 E CB 0.641 30.267 29.700 -0.123 0.000 1.033 338 E HN 0.537 nan 8.360 nan 0.000 0.409 339 H N 0.578 119.393 119.070 -0.425 0.000 2.679 339 H HA 0.359 4.915 4.556 0.000 0.000 0.360 339 H C -1.007 174.100 175.328 -0.369 0.000 1.105 339 H CA -0.611 55.152 56.048 -0.474 0.000 1.196 339 H CB 1.663 30.892 29.762 -0.888 0.000 1.636 339 H HN 0.159 nan 8.280 nan 0.000 0.531 340 V N 4.557 124.425 119.914 -0.075 0.000 2.540 340 V HA 0.271 4.391 4.120 0.000 0.000 0.302 340 V C 0.073 176.172 176.094 0.009 0.000 1.035 340 V CA -0.687 61.588 62.300 -0.041 0.000 0.873 340 V CB 2.171 33.969 31.823 -0.043 0.000 0.992 340 V HN 0.521 nan 8.190 nan 0.000 0.428 341 L N 7.369 128.599 121.223 0.011 0.000 2.371 341 L HA 0.353 4.693 4.340 0.000 0.000 0.262 341 L C -1.300 175.560 176.870 -0.016 0.000 1.054 341 L CA -1.392 53.452 54.840 0.006 0.000 0.924 341 L CB 1.775 43.826 42.059 -0.013 0.000 1.295 341 L HN 0.472 nan 8.230 nan 0.000 0.441 342 P HA -0.177 nan 4.420 nan 0.000 0.218 342 P C 0.637 177.953 177.300 0.026 0.000 1.148 342 P CA 1.093 64.198 63.100 0.008 0.000 0.822 342 P CB 0.494 32.201 31.700 0.012 0.000 0.784 343 D N 0.390 120.799 120.400 0.016 0.000 2.182 343 D HA -0.118 4.522 4.640 0.000 0.000 0.201 343 D C 1.807 178.161 176.300 0.091 0.000 0.986 343 D CA 1.154 55.164 54.000 0.017 0.000 0.847 343 D CB -0.270 40.523 40.800 -0.011 0.000 0.942 343 D HN 0.413 nan 8.370 nan 0.000 0.467 344 I N -3.920 116.686 120.570 0.061 0.000 4.025 344 I HA 0.253 4.423 4.170 0.000 0.000 0.336 344 I C 0.052 176.160 176.117 -0.014 0.000 1.390 344 I CA -0.223 61.130 61.300 0.088 0.000 1.099 344 I CB 0.004 37.997 38.000 -0.011 0.000 1.049 344 I HN -0.251 nan 8.210 nan 0.000 0.394 345 M N 1.544 121.130 119.600 -0.022 0.000 2.298 345 M HA -0.183 4.298 4.480 0.000 0.000 0.196 345 M C -0.168 176.070 176.300 -0.104 0.000 0.531 345 M CA 0.779 56.034 55.300 -0.074 0.000 0.459 345 M CB -1.525 30.988 32.600 -0.145 0.000 1.279 345 M HN 0.693 nan 8.290 nan 0.000 0.915 346 A N 0.351 123.102 122.820 -0.115 0.000 2.498 346 A HA 0.958 5.278 4.320 0.000 0.000 0.298 346 A C -0.070 177.471 177.584 -0.071 0.000 1.075 346 A CA 0.135 52.094 52.037 -0.130 0.000 0.714 346 A CB 1.842 20.653 19.000 -0.314 0.000 1.299 346 A HN 0.663 nan 8.150 nan 0.000 0.407 347 S N -0.318 115.359 115.700 -0.039 0.000 2.627 347 S HA 0.938 5.408 4.470 0.000 0.000 0.283 347 S C -0.918 173.684 174.600 0.002 0.000 1.127 347 S CA -0.523 57.638 58.200 -0.064 0.000 0.863 347 S CB 1.443 64.526 63.200 -0.194 0.000 1.121 347 S HN 1.971 nan 8.310 nan 0.000 0.479 348 Y N -1.648 118.568 120.300 -0.139 0.000 2.677 348 Y HA 0.795 5.345 4.550 0.000 0.000 0.334 348 Y C -0.873 175.060 175.900 0.055 0.000 1.196 348 Y CA -0.919 57.122 58.100 -0.098 0.000 1.059 348 Y CB 0.628 39.145 38.460 0.096 0.000 1.315 348 Y HN 0.956 nan 8.280 nan 0.000 0.455 349 S N 1.125 117.009 115.700 0.307 0.000 2.549 349 S HA 0.768 5.238 4.470 0.000 0.000 0.297 349 S C -1.738 173.153 174.600 0.484 0.000 1.115 349 S CA -0.580 57.802 58.200 0.302 0.000 1.059 349 S CB 2.050 65.469 63.200 0.365 0.000 1.046 349 S HN 0.921 nan 8.310 nan 0.000 0.506 350 Y N 0.948 121.410 120.300 0.271 0.000 2.470 350 Y HA 0.505 5.055 4.550 0.000 0.000 0.341 350 Y C -1.735 174.290 175.900 0.207 0.000 1.021 350 Y CA -0.955 57.321 58.100 0.292 0.000 1.025 350 Y CB 2.006 40.695 38.460 0.381 0.000 1.266 350 Y HN 0.851 nan 8.280 nan 0.000 0.448 351 D N 4.358 124.484 120.400 -0.456 0.000 2.461 351 D HA 0.408 5.048 4.640 0.000 0.000 0.240 351 D C 0.295 176.231 176.300 -0.606 0.000 1.094 351 D CA 0.145 53.952 54.000 -0.322 0.000 0.868 351 D CB 1.707 42.429 40.800 -0.130 0.000 1.062 351 D HN 0.777 nan 8.370 nan 0.000 0.530 352 A N 2.713 125.306 122.820 -0.379 0.000 2.067 352 A HA -0.124 4.196 4.320 0.000 0.000 0.219 352 A C 2.001 179.541 177.584 -0.074 0.000 1.158 352 A CA 1.858 53.794 52.037 -0.169 0.000 0.661 352 A CB -0.558 18.527 19.000 0.141 0.000 0.801 352 A HN 0.630 nan 8.150 nan 0.000 0.452 353 T N -0.926 113.583 114.554 -0.074 0.000 2.915 353 T HA -0.131 4.219 4.350 0.000 0.000 0.269 353 T C 1.130 175.808 174.700 -0.037 0.000 1.071 353 T CA 1.459 63.537 62.100 -0.036 0.000 1.132 353 T CB -0.365 68.482 68.868 -0.035 0.000 0.878 353 T HN 0.633 nan 8.240 nan 0.000 0.479 354 N N 0.112 118.774 118.700 -0.063 0.000 2.160 354 N HA 0.112 4.852 4.740 0.000 0.000 0.226 354 N C -0.148 175.375 175.510 0.021 0.000 1.256 354 N CA -0.353 52.682 53.050 -0.026 0.000 0.890 354 N CB 0.009 38.462 38.487 -0.057 0.000 1.116 354 N HN 0.449 nan 8.380 nan 0.000 0.517 355 K N 0.110 120.476 120.400 -0.057 0.000 3.096 355 K HA -0.205 4.115 4.320 0.000 0.000 0.266 355 K C -1.236 175.462 176.600 0.162 0.000 1.043 355 K CA 0.392 56.686 56.287 0.011 0.000 0.758 355 K CB -1.887 30.724 32.500 0.184 0.000 1.260 355 K HN 0.254 nan 8.250 nan 0.000 0.481 356 F N 1.258 121.109 119.950 -0.166 0.000 2.404 356 F HA 0.493 5.020 4.527 0.000 0.000 0.354 356 F C -0.097 175.758 175.800 0.091 0.000 1.122 356 F CA -1.189 56.812 58.000 0.000 0.000 1.080 356 F CB 0.894 39.864 39.000 -0.049 0.000 1.131 356 F HN 0.102 nan 8.300 nan 0.000 0.471 357 L N 7.235 128.412 121.223 -0.076 0.000 2.346 357 L HA 0.681 5.021 4.340 0.000 0.000 0.276 357 L C -1.408 175.416 176.870 -0.076 0.000 1.006 357 L CA -0.488 54.440 54.840 0.147 0.000 0.817 357 L CB 1.356 43.571 42.059 0.259 0.000 1.272 357 L HN 0.530 nan 8.230 nan 0.000 0.421 358 I N 3.482 124.126 120.570 0.123 0.000 2.466 358 I HA 0.269 4.439 4.170 0.000 0.000 0.289 358 I C -0.458 175.883 176.117 0.374 0.000 1.026 358 I CA -0.458 60.938 61.300 0.161 0.000 1.078 358 I CB 2.095 40.175 38.000 0.133 0.000 1.249 358 I HN 0.491 nan 8.210 nan 0.000 0.429 359 S N 6.954 122.851 115.700 0.329 0.000 2.410 359 S HA 0.635 5.105 4.470 0.000 0.000 0.304 359 S C -1.001 173.779 174.600 0.300 0.000 1.095 359 S CA -0.272 58.101 58.200 0.289 0.000 1.089 359 S CB -0.017 63.342 63.200 0.266 0.000 0.968 359 S HN 0.485 nan 8.310 nan 0.000 0.480 360 Y N 0.937 121.329 120.300 0.154 0.000 2.638 360 Y HA 0.645 5.195 4.550 0.000 0.000 0.335 360 Y C -1.318 174.621 175.900 0.065 0.000 1.155 360 Y CA -1.518 56.628 58.100 0.077 0.000 1.046 360 Y CB 0.398 38.951 38.460 0.154 0.000 1.303 360 Y HN 0.273 nan 8.280 nan 0.000 0.460 361 D N 2.282 122.706 120.400 0.040 0.000 2.225 361 D HA 0.218 4.858 4.640 0.000 0.000 0.248 361 D C -0.473 175.827 176.300 0.000 0.000 1.096 361 D CA -0.119 53.843 54.000 -0.063 0.000 0.863 361 D CB 1.131 41.894 40.800 -0.062 0.000 1.156 361 D HN 0.708 nan 8.370 nan 0.000 0.450 362 N N 1.342 120.040 118.700 -0.002 0.000 2.604 362 N HA 0.368 5.108 4.740 0.000 0.000 0.297 362 N C -2.324 173.220 175.510 0.057 0.000 1.266 362 N CA -1.613 51.526 53.050 0.149 0.000 0.961 362 N CB -0.167 38.420 38.487 0.166 0.000 1.166 362 N HN -0.106 nan 8.380 nan 0.000 0.601 363 P HA -0.191 nan 4.420 nan 0.000 0.216 363 P C 1.385 178.712 177.300 0.045 0.000 1.150 363 P CA 1.779 64.922 63.100 0.071 0.000 0.837 363 P CB 0.166 31.925 31.700 0.098 0.000 0.786 364 Q N -0.175 119.647 119.800 0.037 0.000 2.084 364 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 364 Q C 1.791 177.798 176.000 0.012 0.000 0.978 364 Q CA 1.698 57.514 55.803 0.021 0.000 0.844 364 Q CB -0.613 28.131 28.738 0.010 0.000 0.898 364 Q HN 0.022 nan 8.270 nan 0.000 0.426 365 V N 1.104 121.017 119.914 -0.002 0.000 2.427 365 V HA -0.225 3.895 4.120 0.000 0.000 0.248 365 V C 2.410 178.506 176.094 0.003 0.000 1.051 365 V CA 1.593 63.883 62.300 -0.015 0.000 1.048 365 V CB -0.983 30.814 31.823 -0.043 0.000 0.666 365 V HN 0.552 nan 8.190 nan 0.000 0.456 366 A N 0.318 123.150 122.820 0.020 0.000 1.933 366 A HA -0.228 4.092 4.320 0.000 0.000 0.218 366 A C 2.106 179.726 177.584 0.059 0.000 1.175 366 A CA 1.970 54.041 52.037 0.056 0.000 0.628 366 A CB -0.607 18.436 19.000 0.073 0.000 0.814 366 A HN 0.580 nan 8.150 nan 0.000 0.444 367 N N 0.106 118.834 118.700 0.046 0.000 2.142 367 N HA -0.079 4.661 4.740 0.000 0.000 0.186 367 N C 1.728 177.265 175.510 0.044 0.000 1.023 367 N CA 1.335 54.412 53.050 0.045 0.000 0.852 367 N CB -0.429 38.082 38.487 0.039 0.000 0.998 367 N HN 0.508 nan 8.380 nan 0.000 0.424 368 L N 1.274 122.519 121.223 0.036 0.000 2.046 368 L HA -0.137 4.203 4.340 0.000 0.000 0.208 368 L C 2.217 179.120 176.870 0.056 0.000 1.077 368 L CA 1.217 56.083 54.840 0.042 0.000 0.747 368 L CB -0.282 41.789 42.059 0.020 0.000 0.896 368 L HN 0.111 nan 8.230 nan 0.000 0.432 369 K N -0.552 119.867 120.400 0.032 0.000 2.211 369 K HA -0.092 4.228 4.320 0.000 0.000 0.203 369 K C 2.261 178.915 176.600 0.089 0.000 1.050 369 K CA 1.236 57.553 56.287 0.051 0.000 0.945 369 K CB -0.042 32.461 32.500 0.005 0.000 0.732 369 K HN 0.182 nan 8.250 nan 0.000 0.451 370 S N 0.387 116.119 115.700 0.054 0.000 2.368 370 S HA -0.093 4.377 4.470 0.000 0.000 0.224 370 S C 2.086 176.697 174.600 0.018 0.000 1.029 370 S CA 1.311 59.520 58.200 0.014 0.000 0.988 370 S CB -0.338 62.873 63.200 0.019 0.000 0.838 370 S HN 0.564 nan 8.310 nan 0.000 0.462 371 G N -0.004 108.833 108.800 0.061 0.000 2.422 371 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 371 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 371 G C 1.254 176.223 174.900 0.116 0.000 1.146 371 G CA 0.749 45.895 45.100 0.077 0.000 0.769 371 G HN 0.520 nan 8.290 nan 0.000 0.547 372 Y N 1.220 121.519 120.300 -0.000 0.000 2.145 372 Y HA -0.054 4.496 4.550 0.000 0.000 0.286 372 Y C 2.612 178.505 175.900 -0.011 0.000 1.145 372 Y CA 1.214 59.313 58.100 -0.001 0.000 1.148 372 Y CB -0.263 38.174 38.460 -0.038 0.000 0.981 372 Y HN 0.177 nan 8.280 nan 0.000 0.507 373 I N 0.157 120.724 120.570 -0.004 0.000 2.163 373 I HA -0.379 3.791 4.170 0.000 0.000 0.243 373 I C 2.304 178.383 176.117 -0.063 0.000 1.085 373 I CA 1.857 63.096 61.300 -0.100 0.000 1.347 373 I CB -0.375 37.544 38.000 -0.136 0.000 1.044 373 I HN 0.195 nan 8.210 nan 0.000 0.408 374 K N -0.123 120.256 120.400 -0.035 0.000 2.097 374 K HA -0.137 4.183 4.320 0.000 0.000 0.205 374 K C 2.352 178.978 176.600 0.044 0.000 1.050 374 K CA 1.486 57.814 56.287 0.068 0.000 0.938 374 K CB -0.253 32.284 32.500 0.062 0.000 0.718 374 K HN 0.155 nan 8.250 nan 0.000 0.442 375 S N 0.940 116.637 115.700 -0.004 0.000 2.356 375 S HA -0.104 4.366 4.470 0.000 0.000 0.223 375 S C 1.694 176.253 174.600 -0.069 0.000 1.032 375 S CA 1.102 59.292 58.200 -0.016 0.000 1.005 375 S CB -0.029 63.177 63.200 0.010 0.000 0.867 375 S HN 0.105 nan 8.310 nan 0.000 0.449 376 L N 1.251 122.365 121.223 -0.182 0.000 2.554 376 L HA 0.340 4.681 4.340 0.000 0.000 0.226 376 L C 1.562 178.372 176.870 -0.100 0.000 1.137 376 L CA 0.909 55.633 54.840 -0.194 0.000 0.863 376 L CB -0.748 41.073 42.059 -0.397 0.000 0.985 376 L HN 0.506 nan 8.230 nan 0.000 0.451 377 G N 0.046 108.826 108.800 -0.033 0.000 2.246 377 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 377 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 377 G C 0.348 175.265 174.900 0.028 0.000 1.055 377 G CA 0.127 45.244 45.100 0.028 0.000 0.851 377 G HN 0.260 nan 8.290 nan 0.000 0.500 378 L N -0.880 120.360 121.223 0.028 0.000 2.474 378 L HA 0.442 4.782 4.340 0.000 0.000 0.259 378 L C 2.046 178.976 176.870 0.100 0.000 1.232 378 L CA 0.206 55.053 54.840 0.011 0.000 0.821 378 L CB 0.265 42.294 42.059 -0.051 0.000 1.108 378 L HN 0.201 nan 8.230 nan 0.000 0.495 379 G N -0.600 108.220 108.800 0.033 0.000 2.776 379 G HA2 0.377 4.337 3.960 0.000 0.000 0.209 379 G HA3 0.377 4.337 3.960 0.000 0.000 0.209 379 G C 0.598 175.525 174.900 0.044 0.000 1.145 379 G CA 0.677 45.785 45.100 0.013 0.000 0.791 379 G HN 1.023 nan 8.290 nan 0.000 0.530 380 G N -1.503 107.343 108.800 0.076 0.000 2.270 380 G HA2 0.517 4.477 3.960 0.000 0.000 0.268 380 G HA3 0.517 4.477 3.960 0.000 0.000 0.268 380 G C -0.952 173.856 174.900 -0.155 0.000 1.312 380 G CA -0.232 44.869 45.100 0.003 0.000 1.050 380 G HN 1.179 nan 8.290 nan 0.000 0.474 381 A N -0.475 122.193 122.820 -0.253 0.000 2.374 381 A HA 0.914 5.234 4.320 0.000 0.000 0.317 381 A C -0.221 177.011 177.584 -0.586 0.000 1.094 381 A CA -0.172 51.557 52.037 -0.514 0.000 0.765 381 A CB 1.899 20.438 19.000 -0.769 0.000 1.268 381 A HN 1.830 nan 8.150 nan 0.000 0.438 382 M N 2.179 121.398 119.600 -0.635 0.000 2.518 382 M HA 0.583 5.063 4.480 0.000 0.000 0.300 382 M C -2.328 173.786 176.300 -0.309 0.000 1.175 382 M CA -0.509 54.632 55.300 -0.265 0.000 0.890 382 M CB 1.683 34.310 32.600 0.045 0.000 1.710 382 M HN 0.791 nan 8.290 nan 0.000 0.453 383 W N 3.177 124.661 121.300 0.306 0.000 3.022 383 W HA 0.386 5.046 4.660 0.000 0.000 0.335 383 W C -1.335 175.452 176.519 0.448 0.000 1.133 383 W CA -0.698 56.849 57.345 0.337 0.000 1.219 383 W CB 1.591 31.166 29.460 0.190 0.000 1.409 383 W HN 0.701 nan 8.180 nan 0.000 0.507 384 W N 5.391 126.960 121.300 0.450 0.000 2.411 384 W HA 0.356 5.016 4.660 0.000 0.000 0.317 384 W C -1.265 175.389 176.519 0.226 0.000 1.030 384 W CA -0.466 57.020 57.345 0.236 0.000 1.239 384 W CB 1.438 30.868 29.460 -0.051 0.000 1.304 384 W HN 0.576 nan 8.180 nan 0.000 0.437 385 D N 0.892 121.219 120.400 -0.121 0.000 2.559 385 D HA 0.281 4.921 4.640 0.000 0.000 0.250 385 D C 0.882 177.030 176.300 -0.253 0.000 1.135 385 D CA -0.417 53.280 54.000 -0.504 0.000 0.955 385 D CB 1.497 41.479 40.800 -1.364 0.000 1.442 385 D HN 0.054 nan 8.370 nan 0.000 0.471 386 S N -0.121 115.448 115.700 -0.219 0.000 2.440 386 S HA -0.245 4.225 4.470 0.000 0.000 0.238 386 S C 1.767 176.112 174.600 -0.424 0.000 1.010 386 S CA 1.363 59.492 58.200 -0.119 0.000 0.972 386 S CB -0.976 62.339 63.200 0.192 0.000 0.774 386 S HN 0.602 nan 8.310 nan 0.000 0.501 387 S N 1.510 116.758 115.700 -0.753 0.000 2.522 387 S HA 0.039 4.509 4.470 0.000 0.000 0.227 387 S C 1.586 175.934 174.600 -0.420 0.000 0.986 387 S CA 0.581 58.134 58.200 -1.078 0.000 0.929 387 S CB -0.557 62.143 63.200 -0.833 0.000 0.769 387 S HN 0.776 nan 8.310 nan 0.000 0.529 388 S N -0.180 115.404 115.700 -0.194 0.000 2.593 388 S HA 0.279 4.749 4.470 0.000 0.000 0.236 388 S C -0.152 174.509 174.600 0.103 0.000 0.991 388 S CA -0.586 57.630 58.200 0.028 0.000 0.963 388 S CB -0.158 63.130 63.200 0.146 0.000 0.865 388 S HN 0.366 nan 8.310 nan 0.000 0.488 389 D N 2.280 122.705 120.400 0.042 0.000 2.354 389 D HA 0.341 4.981 4.640 0.000 0.000 0.247 389 D C -0.035 176.329 176.300 0.107 0.000 1.138 389 D CA -0.248 53.824 54.000 0.120 0.000 0.958 389 D CB 0.965 41.754 40.800 -0.019 0.000 1.144 389 D HN 0.175 nan 8.370 nan 0.000 0.458 390 K N -0.186 120.314 120.400 0.167 0.000 2.102 390 K HA 0.333 4.654 4.320 0.000 0.000 0.244 390 K C 0.252 176.878 176.600 0.045 0.000 1.021 390 K CA -0.481 55.836 56.287 0.049 0.000 0.913 390 K CB 0.664 33.176 32.500 0.019 0.000 1.062 390 K HN 0.550 nan 8.250 nan 0.000 0.485 391 T N -2.091 112.477 114.554 0.023 0.000 2.936 391 T HA 0.595 4.945 4.350 0.000 0.000 0.282 391 T C 0.793 175.505 174.700 0.019 0.000 1.003 391 T CA -0.235 61.878 62.100 0.021 0.000 1.005 391 T CB 1.387 70.267 68.868 0.020 0.000 1.097 391 T HN 0.821 nan 8.240 nan 0.000 0.532 392 G N 1.326 110.135 108.800 0.015 0.000 2.566 392 G HA2 -0.329 3.631 3.960 0.000 0.000 0.280 392 G HA3 -0.329 3.631 3.960 0.000 0.000 0.280 392 G C 1.050 175.960 174.900 0.017 0.000 1.225 392 G CA 1.103 46.212 45.100 0.014 0.000 0.966 392 G HN 2.003 nan 8.290 nan 0.000 0.560 393 S N -0.250 115.462 115.700 0.019 0.000 2.603 393 S HA 0.113 4.583 4.470 0.000 0.000 0.229 393 S C 1.239 175.863 174.600 0.041 0.000 0.972 393 S CA 1.671 59.886 58.200 0.025 0.000 0.935 393 S CB 0.216 63.429 63.200 0.021 0.000 0.769 393 S HN 0.503 nan 8.310 nan 0.000 0.536 394 D N 1.748 122.178 120.400 0.050 0.000 2.350 394 D HA 0.145 4.785 4.640 0.000 0.000 0.213 394 D C 0.585 176.967 176.300 0.138 0.000 1.031 394 D CA 0.202 54.255 54.000 0.089 0.000 0.861 394 D CB 0.200 41.038 40.800 0.065 0.000 0.926 394 D HN 0.443 nan 8.370 nan 0.000 0.520 395 S N 0.470 116.216 115.700 0.077 0.000 2.537 395 S HA 0.053 4.523 4.470 0.000 0.000 0.286 395 S C 1.519 176.118 174.600 -0.001 0.000 1.299 395 S CA -0.397 57.830 58.200 0.044 0.000 1.067 395 S CB 0.403 63.590 63.200 -0.021 0.000 0.864 395 S HN 0.112 nan 8.310 nan 0.000 0.494 396 L N 5.370 126.555 121.223 -0.064 0.000 2.109 396 L HA -0.043 4.297 4.340 0.000 0.000 0.207 396 L C 2.212 178.952 176.870 -0.217 0.000 1.086 396 L CA 0.928 55.691 54.840 -0.128 0.000 0.760 396 L CB -0.427 41.496 42.059 -0.227 0.000 0.910 396 L HN 0.733 nan 8.230 nan 0.000 0.437 397 I N -0.271 119.978 120.570 -0.535 0.000 2.179 397 I HA -0.287 3.883 4.170 0.000 0.000 0.242 397 I C 2.513 178.490 176.117 -0.233 0.000 1.088 397 I CA 1.631 62.437 61.300 -0.824 0.000 1.357 397 I CB -0.541 36.914 38.000 -0.908 0.000 1.051 397 I HN 0.251 nan 8.210 nan 0.000 0.409 398 T N 0.000 114.476 114.554 -0.131 0.000 2.746 398 T HA -0.166 4.184 4.350 0.000 0.000 0.267 398 T C 1.893 176.608 174.700 0.024 0.000 1.039 398 T CA 1.990 64.077 62.100 -0.022 0.000 1.142 398 T CB -0.369 68.490 68.868 -0.016 0.000 0.866 398 T HN 0.373 nan 8.240 nan 0.000 0.444 399 T N 1.833 116.401 114.554 0.023 0.000 2.684 399 T HA -0.094 4.256 4.350 0.000 0.000 0.267 399 T C 2.174 176.929 174.700 0.092 0.000 1.036 399 T CA 1.132 63.264 62.100 0.054 0.000 1.148 399 T CB -0.549 68.351 68.868 0.054 0.000 0.863 399 T HN 0.156 nan 8.240 nan 0.000 0.436 400 V N 1.050 121.058 119.914 0.157 0.000 2.307 400 V HA -0.133 3.987 4.120 0.000 0.000 0.245 400 V C 2.675 178.896 176.094 0.212 0.000 1.045 400 V CA 1.215 63.652 62.300 0.229 0.000 1.024 400 V CB -0.720 31.386 31.823 0.472 0.000 0.651 400 V HN 0.295 nan 8.190 nan 0.000 0.449 401 V N 0.876 120.947 119.914 0.262 0.000 2.282 401 V HA -0.286 3.834 4.120 0.000 0.000 0.249 401 V C 2.338 178.503 176.094 0.118 0.000 1.057 401 V CA 2.345 64.814 62.300 0.283 0.000 1.032 401 V CB -0.823 31.193 31.823 0.322 0.000 0.645 401 V HN 0.586 nan 8.190 nan 0.000 0.447 402 N N 0.214 118.956 118.700 0.071 0.000 2.216 402 N HA -0.054 4.686 4.740 0.000 0.000 0.183 402 N C 1.862 177.391 175.510 0.032 0.000 1.017 402 N CA 1.492 54.558 53.050 0.027 0.000 0.861 402 N CB -0.441 38.057 38.487 0.019 0.000 0.986 402 N HN 0.490 nan 8.380 nan 0.000 0.428 403 A N 1.032 123.881 122.820 0.047 0.000 1.972 403 A HA -0.026 4.294 4.320 0.000 0.000 0.219 403 A C 2.177 179.772 177.584 0.017 0.000 1.169 403 A CA 0.834 52.892 52.037 0.036 0.000 0.635 403 A CB -0.586 18.440 19.000 0.044 0.000 0.810 403 A HN 0.226 nan 8.150 nan 0.000 0.446 404 L N -1.801 119.426 121.223 0.007 0.000 2.478 404 L HA 0.150 4.490 4.340 0.000 0.000 0.223 404 L C 1.674 178.574 176.870 0.051 0.000 1.140 404 L CA 0.695 55.502 54.840 -0.055 0.000 0.842 404 L CB -0.050 41.900 42.059 -0.182 0.000 0.953 404 L HN 0.600 nan 8.230 nan 0.000 0.452 405 G N -1.246 107.581 108.800 0.045 0.000 2.227 405 G HA2 0.083 4.043 3.960 0.000 0.000 0.168 405 G HA3 0.083 4.043 3.960 0.000 0.000 0.168 405 G C 0.505 175.396 174.900 -0.016 0.000 1.006 405 G CA -0.357 44.769 45.100 0.042 0.000 0.684 405 G HN 0.710 nan 8.290 nan 0.000 0.489 406 G N -1.322 107.442 108.800 -0.060 0.000 2.712 406 G HA2 0.282 4.242 3.960 0.000 0.000 0.683 406 G HA3 0.282 4.242 3.960 0.000 0.000 0.683 406 G C 0.999 175.628 174.900 -0.452 0.000 1.320 406 G CA 0.875 45.870 45.100 -0.175 0.000 0.847 406 G HN 1.815 nan 8.290 nan 0.000 0.553 407 T N -2.093 112.101 114.554 -0.601 0.000 2.977 407 T HA 0.103 4.453 4.350 0.000 0.000 0.271 407 T C 2.502 176.823 174.700 -0.632 0.000 1.105 407 T CA 1.967 63.410 62.100 -1.095 0.000 1.116 407 T CB -0.342 68.180 68.868 -0.577 0.000 0.878 407 T HN 1.982 nan 8.240 nan 0.000 0.509 408 G N 1.518 110.137 108.800 -0.302 0.000 2.509 408 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 408 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 408 G C 1.462 176.334 174.900 -0.047 0.000 1.124 408 G CA 0.853 45.877 45.100 -0.127 0.000 0.776 408 G HN 0.778 nan 8.290 nan 0.000 0.547 409 V N -3.148 116.749 119.914 -0.028 0.000 3.596 409 V HA 0.438 4.558 4.120 0.000 0.000 0.289 409 V C 0.406 176.680 176.094 0.299 0.000 1.336 409 V CA -1.076 61.301 62.300 0.127 0.000 1.137 409 V CB -0.953 31.007 31.823 0.228 0.000 0.966 409 V HN -0.041 nan 8.190 nan 0.000 0.428 410 F N 2.237 122.247 119.950 0.100 0.000 2.459 410 F HA 0.381 4.908 4.527 0.000 0.000 0.346 410 F C 1.001 176.823 175.800 0.036 0.000 1.128 410 F CA -1.487 56.569 58.000 0.094 0.000 1.268 410 F CB 0.459 39.508 39.000 0.080 0.000 1.161 410 F HN 0.300 nan 8.300 nan 0.000 0.583 411 E N 2.312 122.628 120.200 0.194 0.000 2.414 411 E HA -0.026 4.324 4.350 0.000 0.000 0.263 411 E C -0.925 175.737 176.600 0.104 0.000 1.000 411 E CA -0.326 56.126 56.400 0.088 0.000 0.914 411 E CB 0.495 30.218 29.700 0.039 0.000 0.948 411 E HN 0.381 nan 8.360 nan 0.000 0.444 412 Q N 2.498 122.342 119.800 0.074 0.000 2.348 412 Q HA 0.291 4.631 4.340 0.000 0.000 0.265 412 Q C -1.193 174.834 176.000 0.045 0.000 0.998 412 Q CA -0.531 55.309 55.803 0.062 0.000 0.831 412 Q CB 1.828 30.596 28.738 0.050 0.000 1.251 412 Q HN 0.534 nan 8.270 nan 0.000 0.456 413 S N 1.336 117.059 115.700 0.038 0.000 2.689 413 S HA 0.249 4.719 4.470 0.000 0.000 0.274 413 S C -0.647 173.967 174.600 0.024 0.000 1.176 413 S CA -0.871 57.355 58.200 0.042 0.000 1.014 413 S CB 1.632 64.881 63.200 0.081 0.000 1.071 413 S HN 0.533 nan 8.310 nan 0.000 0.478 414 Q N 2.749 122.558 119.800 0.015 0.000 2.337 414 Q HA 0.232 4.573 4.340 0.000 0.000 0.270 414 Q C 0.449 176.456 176.000 0.012 0.000 1.002 414 Q CA -0.221 55.585 55.803 0.005 0.000 0.888 414 Q CB 0.482 29.218 28.738 -0.004 0.000 1.222 414 Q HN 0.822 nan 8.270 nan 0.000 0.400 415 N N 1.768 120.477 118.700 0.015 0.000 2.327 415 N HA 0.083 4.823 4.740 0.000 0.000 0.257 415 N C -1.015 174.534 175.510 0.065 0.000 1.281 415 N CA -0.474 52.607 53.050 0.052 0.000 0.942 415 N CB 0.542 39.057 38.487 0.046 0.000 1.199 415 N HN 0.520 nan 8.380 nan 0.000 0.532 416 E N -0.856 119.439 120.200 0.157 0.000 2.156 416 E HA 0.335 4.685 4.350 0.000 0.000 0.279 416 E C -0.438 176.310 176.600 0.247 0.000 0.965 416 E CA -0.317 56.178 56.400 0.160 0.000 0.789 416 E CB 0.678 30.542 29.700 0.273 0.000 1.098 416 E HN 0.662 nan 8.360 nan 0.000 0.397 417 L N 2.396 123.706 121.223 0.146 0.000 2.701 417 L HA 0.334 4.674 4.340 0.000 0.000 0.238 417 L C 0.167 177.245 176.870 0.348 0.000 1.106 417 L CA -0.103 54.894 54.840 0.262 0.000 0.898 417 L CB 0.549 42.650 42.059 0.071 0.000 1.188 417 L HN 0.460 nan 8.230 nan 0.000 0.508 418 D N -0.039 120.376 120.400 0.025 0.000 2.317 418 D HA 0.195 4.835 4.640 0.000 0.000 0.234 418 D C -1.214 174.874 176.300 -0.353 0.000 1.112 418 D CA -0.144 53.832 54.000 -0.040 0.000 0.840 418 D CB 0.660 41.427 40.800 -0.056 0.000 1.078 418 D HN -0.065 nan 8.370 nan 0.000 0.486 419 Y N 4.716 125.088 120.300 0.120 0.000 2.662 419 Y HA 0.244 4.794 4.550 0.000 0.000 0.358 419 Y C -1.402 174.537 175.900 0.065 0.000 1.041 419 Y CA -1.524 56.645 58.100 0.116 0.000 1.184 419 Y CB 1.708 40.194 38.460 0.043 0.000 1.114 419 Y HN 0.339 nan 8.280 nan 0.000 0.650 420 P HA -0.150 nan 4.420 nan 0.000 0.221 420 P C 0.749 178.089 177.300 0.067 0.000 1.145 420 P CA 1.390 64.527 63.100 0.061 0.000 0.795 420 P CB 0.393 32.103 31.700 0.018 0.000 0.775 421 V N -3.721 116.262 119.914 0.116 0.000 3.085 421 V HA 0.315 4.435 4.120 0.000 0.000 0.345 421 V C 0.743 176.869 176.094 0.053 0.000 1.397 421 V CA -0.665 61.686 62.300 0.085 0.000 1.165 421 V CB -0.609 31.283 31.823 0.115 0.000 1.153 421 V HN -0.008 nan 8.190 nan 0.000 0.495 422 S N 1.596 117.328 115.700 0.054 0.000 2.564 422 S HA 0.150 4.620 4.470 0.000 0.000 0.278 422 S C 1.351 175.872 174.600 -0.133 0.000 1.333 422 S CA 0.400 58.585 58.200 -0.025 0.000 1.048 422 S CB 1.305 64.507 63.200 0.003 0.000 0.900 422 S HN 0.810 nan 8.310 nan 0.000 0.505 423 Q N 2.974 122.592 119.800 -0.304 0.000 2.369 423 Q HA -0.020 4.320 4.340 0.000 0.000 0.206 423 Q C -0.684 175.034 176.000 -0.471 0.000 0.963 423 Q CA 0.953 56.509 55.803 -0.412 0.000 0.894 423 Q CB -0.294 28.102 28.738 -0.568 0.000 0.965 423 Q HN 0.742 nan 8.270 nan 0.000 0.475 424 Y N 2.386 122.603 120.300 -0.138 0.000 2.404 424 Y HA 0.122 4.672 4.550 0.000 0.000 0.344 424 Y C 0.635 176.431 175.900 -0.173 0.000 0.995 424 Y CA -0.990 57.001 58.100 -0.182 0.000 1.201 424 Y CB 0.833 39.134 38.460 -0.265 0.000 1.151 424 Y HN 0.031 nan 8.280 nan 0.000 0.517 425 D N 1.744 122.136 120.400 -0.014 0.000 2.123 425 D HA -0.213 4.427 4.640 0.000 0.000 0.196 425 D C 1.618 177.874 176.300 -0.072 0.000 0.992 425 D CA 1.724 55.699 54.000 -0.042 0.000 0.833 425 D CB -0.047 40.734 40.800 -0.031 0.000 0.954 425 D HN 0.651 nan 8.370 nan 0.000 0.455 426 N N 1.526 120.157 118.700 -0.115 0.000 2.084 426 N HA -0.161 4.579 4.740 0.000 0.000 0.190 426 N C 2.113 177.495 175.510 -0.212 0.000 1.030 426 N CA 0.683 53.634 53.050 -0.165 0.000 0.849 426 N CB -1.061 37.279 38.487 -0.244 0.000 1.012 426 N HN 0.270 nan 8.380 nan 0.000 0.423 427 L N 0.159 121.210 121.223 -0.287 0.000 2.093 427 L HA 0.038 4.378 4.340 0.000 0.000 0.208 427 L C 2.862 179.552 176.870 -0.300 0.000 1.085 427 L CA 0.920 55.480 54.840 -0.466 0.000 0.755 427 L CB -0.182 41.543 42.059 -0.557 0.000 0.904 427 L HN 0.137 nan 8.230 nan 0.000 0.435 428 R N -0.221 120.198 120.500 -0.136 0.000 2.152 428 R HA -0.121 4.219 4.340 0.000 0.000 0.232 428 R C 0.912 177.199 176.300 -0.022 0.000 1.117 428 R CA 1.268 57.343 56.100 -0.040 0.000 0.981 428 R CB -0.046 30.241 30.300 -0.022 0.000 0.870 428 R HN 0.435 nan 8.270 nan 0.000 0.451 429 N N -0.243 118.430 118.700 -0.045 0.000 2.295 429 N HA 0.067 4.807 4.740 0.000 0.000 0.221 429 N C 0.236 175.748 175.510 0.003 0.000 1.129 429 N CA 0.872 53.912 53.050 -0.016 0.000 0.836 429 N CB 1.240 39.714 38.487 -0.022 0.000 1.040 429 N HN 0.448 nan 8.380 nan 0.000 0.494 430 G N 1.183 109.992 108.800 0.016 0.000 2.148 430 G HA2 -0.346 3.614 3.960 0.000 0.000 0.254 430 G HA3 -0.346 3.614 3.960 0.000 0.000 0.254 430 G C 0.350 175.343 174.900 0.155 0.000 0.981 430 G CA 0.403 45.583 45.100 0.133 0.000 0.670 430 G HN 0.361 nan 8.290 nan 0.000 0.528 431 M N -0.607 118.988 119.600 -0.009 0.000 2.573 431 M HA -0.149 4.331 4.480 0.000 0.000 0.184 431 M C 0.752 177.065 176.300 0.021 0.000 0.953 431 M CA 0.682 55.970 55.300 -0.020 0.000 0.592 431 M CB -1.051 31.581 32.600 0.053 0.000 1.151 431 M HN 0.563 nan 8.290 nan 0.000 0.850 432 Q N 0.000 119.801 119.800 0.001 0.000 2.315 432 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 432 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 432 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 432 Q HN 0.000 nan 8.270 nan 0.000 0.481