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 1w9v_1_B 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 NGMQT 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 0.000 177.591 177.584 0.012 0.000 1.274 39 A CA 0.000 52.045 52.037 0.014 0.000 0.836 39 A CB 0.000 19.006 19.000 0.011 0.000 0.831 40 S N 0.144 115.855 115.700 0.018 0.000 2.565 40 S HA 0.780 5.251 4.470 0.001 0.000 0.274 40 S C -0.167 174.439 174.600 0.009 0.000 1.144 40 S CA -0.022 58.183 58.200 0.009 0.000 0.849 40 S CB 0.846 64.051 63.200 0.008 0.000 1.103 40 S HN 2.287 nan 8.310 nan 0.000 0.455 41 S N 0.849 116.543 115.700 -0.010 0.000 2.584 41 S HA 0.808 5.279 4.470 0.001 0.000 0.270 41 S C 0.683 175.250 174.600 -0.054 0.000 1.346 41 S CA 0.180 58.362 58.200 -0.030 0.000 1.018 41 S CB 0.349 63.520 63.200 -0.049 0.000 0.899 41 S HN 2.241 nan 8.310 nan 0.000 0.542 42 G N 0.035 108.777 108.800 -0.096 0.000 2.317 42 G HA2 0.386 4.347 3.960 0.001 0.000 0.293 42 G HA3 0.386 4.347 3.960 0.001 0.000 0.293 42 G C -1.953 172.847 174.900 -0.167 0.000 1.287 42 G CA -1.035 43.974 45.100 -0.152 0.000 0.850 42 G HN 0.606 nan 8.290 nan 0.000 0.515 43 Y N 0.942 121.294 120.300 0.087 0.000 2.309 43 Y HA 0.587 5.138 4.550 0.001 0.000 0.327 43 Y C 1.484 177.356 175.900 -0.047 0.000 1.172 43 Y CA -0.043 58.080 58.100 0.038 0.000 1.280 43 Y CB 0.838 39.366 38.460 0.114 0.000 1.234 43 Y HN 0.260 nan 8.280 nan 0.000 0.512 44 R N 0.827 121.328 120.500 0.000 0.000 2.428 44 R HA 0.523 4.863 4.340 0.001 0.000 0.294 44 R C -0.584 175.598 176.300 -0.196 0.000 1.000 44 R CA -0.779 55.210 56.100 -0.184 0.000 0.960 44 R CB 1.495 31.524 30.300 -0.451 0.000 1.076 44 R HN 0.529 nan 8.270 nan 0.000 0.475 45 S N 2.133 117.684 115.700 -0.248 0.000 2.667 45 S HA 0.343 4.814 4.470 0.001 0.000 0.304 45 S C -0.842 173.821 174.600 0.105 0.000 1.135 45 S CA -0.636 57.525 58.200 -0.066 0.000 1.125 45 S CB 0.610 63.650 63.200 -0.268 0.000 0.996 45 S HN 0.309 nan 8.310 nan 0.000 0.474 46 V N 4.916 124.917 119.914 0.145 0.000 2.513 46 V HA 0.754 4.874 4.120 0.001 0.000 0.299 46 V C -0.179 176.128 176.094 0.356 0.000 1.035 46 V CA -0.696 61.719 62.300 0.193 0.000 0.889 46 V CB 1.650 33.514 31.823 0.068 0.000 0.988 46 V HN 0.575 nan 8.190 nan 0.000 0.440 47 V N 4.848 124.948 119.914 0.310 0.000 2.841 47 V HA 0.584 4.705 4.120 0.001 0.000 0.310 47 V C -1.692 174.565 176.094 0.271 0.000 1.090 47 V CA -0.529 62.007 62.300 0.394 0.000 0.930 47 V CB 2.302 34.350 31.823 0.376 0.000 1.014 47 V HN 0.751 nan 8.190 nan 0.000 0.425 48 Y N 5.383 125.889 120.300 0.344 0.000 2.313 48 Y HA 0.524 5.074 4.550 0.001 0.000 0.332 48 Y C -0.309 175.662 175.900 0.119 0.000 1.071 48 Y CA -0.116 58.152 58.100 0.280 0.000 1.169 48 Y CB 1.578 40.340 38.460 0.503 0.000 1.192 48 Y HN 0.638 nan 8.280 nan 0.000 0.487 49 F N 5.094 125.086 119.950 0.069 0.000 2.402 49 F HA 0.552 5.080 4.527 0.001 0.000 0.355 49 F C -0.703 174.894 175.800 -0.338 0.000 1.123 49 F CA -1.364 56.596 58.000 -0.067 0.000 1.021 49 F CB 0.569 39.599 39.000 0.050 0.000 1.160 49 F HN 0.229 nan 8.300 nan 0.000 0.451 50 V N 4.380 123.715 119.914 -0.964 0.000 2.498 50 V HA 0.263 4.383 4.120 0.001 0.000 0.279 50 V C 0.875 176.293 176.094 -1.127 0.000 1.048 50 V CA -0.475 61.029 62.300 -1.326 0.000 0.967 50 V CB 1.059 31.519 31.823 -2.272 0.000 0.988 50 V HN 0.862 nan 8.190 nan 0.000 0.473 51 N N 4.414 122.683 118.700 -0.719 0.000 2.364 51 N HA -0.185 4.556 4.740 0.001 0.000 0.183 51 N C 1.130 176.614 175.510 -0.044 0.000 1.022 51 N CA 1.878 54.806 53.050 -0.203 0.000 0.883 51 N CB -0.723 37.716 38.487 -0.080 0.000 0.965 51 N HN 0.985 nan 8.380 nan 0.000 0.438 52 W N -1.020 120.256 121.300 -0.040 0.000 3.077 52 W HA 0.587 5.248 4.660 0.001 0.000 0.245 52 W C 1.623 178.097 176.519 -0.075 0.000 1.316 52 W CA -0.167 57.239 57.345 0.101 0.000 1.537 52 W CB -0.472 29.067 29.460 0.133 0.000 1.131 52 W HN 0.124 nan 8.180 nan 0.000 0.695 53 A N 2.060 124.589 122.820 -0.485 0.000 2.067 53 A HA -0.096 4.225 4.320 0.001 0.000 0.219 53 A C 1.854 179.290 177.584 -0.247 0.000 1.158 53 A CA 1.538 53.274 52.037 -0.501 0.000 0.661 53 A CB -0.968 17.538 19.000 -0.823 0.000 0.801 53 A HN 0.640 nan 8.150 nan 0.000 0.452 54 I N -4.446 116.002 120.570 -0.203 0.000 3.334 54 I HA 0.020 4.191 4.170 0.001 0.000 0.282 54 I C 1.475 177.467 176.117 -0.209 0.000 1.313 54 I CA 0.589 61.795 61.300 -0.158 0.000 1.396 54 I CB -0.459 37.447 38.000 -0.158 0.000 1.054 54 I HN 0.223 nan 8.210 nan 0.000 0.495 55 Y N 1.757 122.092 120.300 0.058 0.000 3.098 55 Y HA 0.444 4.994 4.550 0.001 0.000 0.204 55 Y C 2.606 178.491 175.900 -0.025 0.000 0.896 55 Y CA 0.873 59.010 58.100 0.062 0.000 1.051 55 Y CB -1.309 37.201 38.460 0.084 0.000 1.077 55 Y HN -0.086 nan 8.280 nan 0.000 0.463 56 G N 0.052 108.923 108.800 0.118 0.000 2.442 56 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 56 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 56 G C 1.527 176.244 174.900 -0.305 0.000 1.141 56 G CA 0.959 46.052 45.100 -0.013 0.000 0.763 56 G HN 0.322 nan 8.290 nan 0.000 0.554 57 R N -0.335 119.754 120.500 -0.684 0.000 2.237 57 R HA -0.013 4.327 4.340 0.001 0.000 0.219 57 R C 1.147 177.359 176.300 -0.147 0.000 1.080 57 R CA 0.496 56.207 56.100 -0.648 0.000 0.995 57 R CB -0.254 29.600 30.300 -0.744 0.000 0.875 57 R HN 0.362 nan 8.270 nan 0.000 0.462 58 N N 0.877 119.543 118.700 -0.057 0.000 2.714 58 N HA -0.255 4.485 4.740 0.001 0.000 0.252 58 N C -1.416 174.148 175.510 0.091 0.000 1.014 58 N CA 0.718 53.796 53.050 0.046 0.000 0.735 58 N CB -1.197 37.340 38.487 0.084 0.000 0.924 58 N HN 0.429 nan 8.380 nan 0.000 0.540 59 H N 0.250 119.279 119.070 -0.068 0.000 2.539 59 H HA 0.617 5.173 4.556 0.001 0.000 0.332 59 H C -0.502 174.889 175.328 0.104 0.000 1.031 59 H CA -0.642 55.385 56.048 -0.036 0.000 1.206 59 H CB 0.549 30.205 29.762 -0.177 0.000 1.446 59 H HN 0.380 nan 8.280 nan 0.000 0.496 60 N N 5.085 123.680 118.700 -0.175 0.000 2.362 60 N HA 0.222 4.963 4.740 0.001 0.000 0.299 60 N C -2.081 173.249 175.510 -0.299 0.000 1.170 60 N CA -1.900 51.086 53.050 -0.107 0.000 0.825 60 N CB 1.960 40.321 38.487 -0.209 0.000 1.299 60 N HN 0.380 nan 8.380 nan 0.000 0.502 61 P HA -0.186 nan 4.420 nan 0.000 0.217 61 P C 0.524 177.588 177.300 -0.395 0.000 1.148 61 P CA 1.412 64.112 63.100 -0.668 0.000 0.828 61 P CB 0.212 31.460 31.700 -0.753 0.000 0.783 62 Q N -0.829 118.741 119.800 -0.383 0.000 2.364 62 Q HA -0.127 4.213 4.340 0.001 0.000 0.209 62 Q C 1.318 177.210 176.000 -0.180 0.000 0.977 62 Q CA 1.118 56.756 55.803 -0.275 0.000 0.885 62 Q CB -0.791 27.770 28.738 -0.295 0.000 0.941 62 Q HN 0.356 nan 8.270 nan 0.000 0.464 63 D N -0.382 119.909 120.400 -0.182 0.000 2.349 63 D HA 0.029 4.669 4.640 0.001 0.000 0.215 63 D C 0.049 176.349 176.300 0.000 0.000 1.016 63 D CA 0.151 54.105 54.000 -0.076 0.000 0.870 63 D CB 0.232 41.006 40.800 -0.043 0.000 0.917 63 D HN 0.270 nan 8.370 nan 0.000 0.524 64 L N 2.721 123.925 121.223 -0.032 0.000 2.456 64 L HA 0.086 4.427 4.340 0.001 0.000 0.272 64 L C -1.605 175.279 176.870 0.023 0.000 1.189 64 L CA -1.104 53.762 54.840 0.042 0.000 0.846 64 L CB 0.225 42.293 42.059 0.016 0.000 1.111 64 L HN -0.196 nan 8.230 nan 0.000 0.475 65 P HA 0.011 nan 4.420 nan 0.000 0.225 65 P C 1.052 178.377 177.300 0.042 0.000 1.813 65 P CA -0.196 62.920 63.100 0.027 0.000 1.013 65 P CB 0.125 31.832 31.700 0.011 0.000 1.961 66 V N 0.463 120.391 119.914 0.024 0.000 2.439 66 V HA -0.287 3.834 4.120 0.001 0.000 0.253 66 V C 1.835 177.968 176.094 0.066 0.000 1.074 66 V CA 1.645 63.962 62.300 0.027 0.000 1.076 66 V CB -1.519 30.297 31.823 -0.012 0.000 0.664 66 V HN 0.214 nan 8.190 nan 0.000 0.461 67 E N 0.416 120.656 120.200 0.067 0.000 2.347 67 E HA -0.047 4.303 4.350 0.001 0.000 0.196 67 E C 1.945 178.663 176.600 0.197 0.000 1.008 67 E CA 0.833 57.290 56.400 0.096 0.000 0.852 67 E CB -0.146 29.583 29.700 0.049 0.000 0.783 67 E HN 0.635 nan 8.360 nan 0.000 0.505 68 R N 0.263 120.891 120.500 0.214 0.000 2.507 68 R HA 0.291 4.631 4.340 0.001 0.000 0.298 68 R C -0.189 176.335 176.300 0.373 0.000 0.999 68 R CA -0.048 56.273 56.100 0.368 0.000 1.082 68 R CB 0.478 30.896 30.300 0.196 0.000 1.246 68 R HN 0.020 nan 8.270 nan 0.000 0.553 69 L N -0.956 120.399 121.223 0.220 0.000 2.333 69 L HA 0.401 4.742 4.340 0.001 0.000 0.263 69 L C 1.101 177.930 176.870 -0.068 0.000 1.014 69 L CA -0.500 54.367 54.840 0.044 0.000 0.820 69 L CB 2.322 44.433 42.059 0.086 0.000 1.352 69 L HN -0.002 nan 8.230 nan 0.000 0.421 70 T N -4.177 110.292 114.554 -0.141 0.000 2.964 70 T HA 0.263 4.614 4.350 0.001 0.000 0.249 70 T C 0.169 174.709 174.700 -0.267 0.000 1.000 70 T CA 0.108 62.102 62.100 -0.176 0.000 0.992 70 T CB 0.110 68.881 68.868 -0.162 0.000 1.087 70 T HN 0.538 nan 8.240 nan 0.000 0.489 71 H N -0.274 118.794 119.070 -0.003 0.000 2.894 71 H HA 0.754 5.310 4.556 0.001 0.000 0.367 71 H C -1.516 173.853 175.328 0.069 0.000 1.144 71 H CA -0.738 55.349 56.048 0.064 0.000 1.180 71 H CB 2.274 32.114 29.762 0.129 0.000 1.758 71 H HN 0.049 nan 8.280 nan 0.000 0.541 72 V N 4.021 124.039 119.914 0.175 0.000 2.483 72 V HA 0.292 4.412 4.120 0.001 0.000 0.297 72 V C -0.629 175.529 176.094 0.106 0.000 1.027 72 V CA -0.690 61.690 62.300 0.133 0.000 0.855 72 V CB 1.568 33.448 31.823 0.095 0.000 0.995 72 V HN 0.535 nan 8.190 nan 0.000 0.424 73 L N 5.083 126.315 121.223 0.014 0.000 2.276 73 L HA 0.464 4.804 4.340 0.001 0.000 0.286 73 L C -0.849 176.083 176.870 0.103 0.000 1.024 73 L CA -0.674 54.127 54.840 -0.064 0.000 0.826 73 L CB 1.035 42.797 42.059 -0.495 0.000 1.211 73 L HN 0.607 nan 8.230 nan 0.000 0.422 74 Y N 3.488 123.787 120.300 -0.001 0.000 2.486 74 Y HA 0.466 5.017 4.550 0.001 0.000 0.348 74 Y C 0.224 176.134 175.900 0.017 0.000 1.000 74 Y CA -0.545 57.587 58.100 0.054 0.000 1.253 74 Y CB 0.884 39.383 38.460 0.066 0.000 1.140 74 Y HN 0.630 nan 8.280 nan 0.000 0.526 75 A N 6.264 128.846 122.820 -0.395 0.000 2.337 75 A HA 0.789 5.109 4.320 0.001 0.000 0.329 75 A C -1.756 175.533 177.584 -0.491 0.000 1.146 75 A CA -0.444 51.227 52.037 -0.610 0.000 0.800 75 A CB 0.560 18.703 19.000 -1.428 0.000 1.220 75 A HN 0.621 nan 8.150 nan 0.000 0.472 76 F N 0.219 120.258 119.950 0.149 0.000 2.588 76 F HA 0.676 5.204 4.527 0.001 0.000 0.314 76 F C 0.540 176.457 175.800 0.195 0.000 1.069 76 F CA -0.442 57.706 58.000 0.246 0.000 0.931 76 F CB 2.289 41.533 39.000 0.406 0.000 1.260 76 F HN 0.754 nan 8.300 nan 0.000 0.465 77 A N 2.059 125.067 122.820 0.312 0.000 2.303 77 A HA 0.632 4.952 4.320 0.001 0.000 0.317 77 A C -0.506 176.946 177.584 -0.219 0.000 1.149 77 A CA -0.435 51.603 52.037 0.003 0.000 0.822 77 A CB 0.769 19.748 19.000 -0.034 0.000 1.131 77 A HN 0.712 nan 8.150 nan 0.000 0.493 78 N N -0.478 117.779 118.700 -0.739 0.000 2.502 78 N HA 0.588 5.328 4.740 0.001 0.000 0.280 78 N C -1.367 173.669 175.510 -0.790 0.000 1.223 78 N CA -0.373 52.022 53.050 -1.091 0.000 0.966 78 N CB 1.725 39.176 38.487 -1.726 0.000 1.203 78 N HN 0.655 nan 8.380 nan 0.000 0.565 79 V N 0.978 120.529 119.914 -0.605 0.000 2.686 79 V HA 0.500 4.620 4.120 0.001 0.000 0.306 79 V C -0.961 175.028 176.094 -0.175 0.000 1.065 79 V CA -0.801 61.292 62.300 -0.345 0.000 0.894 79 V CB 1.263 32.839 31.823 -0.411 0.000 1.004 79 V HN 0.656 nan 8.190 nan 0.000 0.424 80 R N 7.964 128.459 120.500 -0.008 0.000 2.347 80 R HA 0.276 4.616 4.340 0.001 0.000 0.304 80 R C -1.610 174.642 176.300 -0.080 0.000 1.072 80 R CA -1.199 54.883 56.100 -0.030 0.000 0.980 80 R CB 1.029 31.298 30.300 -0.051 0.000 0.986 80 R HN 0.626 nan 8.270 nan 0.000 0.448 81 P HA -0.230 nan 4.420 nan 0.000 0.216 81 P C 0.630 177.893 177.300 -0.062 0.000 1.150 81 P CA 1.468 64.507 63.100 -0.101 0.000 0.837 81 P CB 0.285 31.923 31.700 -0.103 0.000 0.786 82 E N 0.271 120.440 120.200 -0.052 0.000 2.216 82 E HA -0.071 4.280 4.350 0.001 0.000 0.192 82 E C 1.512 178.097 176.600 -0.026 0.000 0.988 82 E CA 1.787 58.165 56.400 -0.037 0.000 0.834 82 E CB -1.371 28.306 29.700 -0.039 0.000 0.772 82 E HN 0.367 nan 8.360 nan 0.000 0.479 83 T N -4.287 110.250 114.554 -0.028 0.000 2.975 83 T HA 0.417 4.767 4.350 0.001 0.000 0.257 83 T C 1.502 176.209 174.700 0.013 0.000 1.003 83 T CA 0.550 62.641 62.100 -0.014 0.000 0.932 83 T CB 0.406 69.255 68.868 -0.032 0.000 1.087 83 T HN 0.315 nan 8.240 nan 0.000 0.512 84 G N 1.875 110.685 108.800 0.017 0.000 2.162 84 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 84 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 84 G C -0.155 174.773 174.900 0.046 0.000 0.976 84 G CA 0.376 45.529 45.100 0.089 0.000 0.655 84 G HN 0.958 nan 8.290 nan 0.000 0.533 85 E N 0.330 120.520 120.200 -0.017 0.000 2.376 85 E HA 0.390 4.741 4.350 0.001 0.000 0.266 85 E C 0.110 176.665 176.600 -0.075 0.000 1.009 85 E CA -0.466 55.902 56.400 -0.052 0.000 0.902 85 E CB 0.726 30.395 29.700 -0.051 0.000 0.972 85 E HN 0.138 nan 8.360 nan 0.000 0.439 86 V N 6.282 126.078 119.914 -0.197 0.000 2.407 86 V HA 0.305 4.426 4.120 0.001 0.000 0.278 86 V C -0.758 175.324 176.094 -0.019 0.000 1.037 86 V CA -0.385 61.750 62.300 -0.274 0.000 0.900 86 V CB 0.273 31.758 31.823 -0.565 0.000 0.983 86 V HN 0.604 nan 8.190 nan 0.000 0.459 87 Y N 3.298 123.485 120.300 -0.189 0.000 2.562 87 Y HA 0.777 5.327 4.550 0.001 0.000 0.345 87 Y C -0.667 175.207 175.900 -0.044 0.000 1.045 87 Y CA -2.058 55.984 58.100 -0.097 0.000 1.028 87 Y CB 1.126 39.530 38.460 -0.093 0.000 1.297 87 Y HN 0.370 nan 8.280 nan 0.000 0.463 88 M N 2.131 121.792 119.600 0.101 0.000 2.245 88 M HA 0.168 4.649 4.480 0.001 0.000 0.330 88 M C 0.968 177.319 176.300 0.085 0.000 1.098 88 M CA 0.647 56.011 55.300 0.106 0.000 1.172 88 M CB 0.713 33.437 32.600 0.207 0.000 1.467 88 M HN 1.005 nan 8.290 nan 0.000 0.454 89 T N -3.437 111.179 114.554 0.104 0.000 3.001 89 T HA 0.146 4.496 4.350 0.001 0.000 0.251 89 T C 0.060 174.903 174.700 0.237 0.000 1.040 89 T CA -0.075 62.105 62.100 0.133 0.000 0.985 89 T CB 0.255 69.215 68.868 0.153 0.000 1.011 89 T HN 0.576 nan 8.240 nan 0.000 0.509 90 D N 1.432 121.996 120.400 0.274 0.000 2.323 90 D HA 0.257 4.898 4.640 0.001 0.000 0.242 90 D C 1.202 177.688 176.300 0.309 0.000 1.347 90 D CA 0.029 54.219 54.000 0.318 0.000 0.988 90 D CB 1.622 42.657 40.800 0.391 0.000 1.314 90 D HN 0.150 nan 8.370 nan 0.000 0.564 91 S N 3.152 119.021 115.700 0.283 0.000 2.387 91 S HA -0.171 4.300 4.470 0.001 0.000 0.230 91 S C 1.947 176.724 174.600 0.295 0.000 1.035 91 S CA 0.412 58.766 58.200 0.257 0.000 1.014 91 S CB -0.592 62.747 63.200 0.231 0.000 0.836 91 S HN 0.737 nan 8.310 nan 0.000 0.466 92 W N 2.485 123.884 121.300 0.165 0.000 2.353 92 W HA -0.105 4.555 4.660 0.001 0.000 0.319 92 W C 2.525 179.120 176.519 0.126 0.000 1.207 92 W CA 1.486 58.919 57.345 0.146 0.000 1.291 92 W CB -0.609 28.961 29.460 0.183 0.000 1.159 92 W HN 0.459 nan 8.180 nan 0.000 0.478 93 A N 0.684 123.583 122.820 0.132 0.000 1.897 93 A HA -0.193 4.127 4.320 0.001 0.000 0.215 93 A C 1.654 179.282 177.584 0.074 0.000 1.181 93 A CA 1.950 53.975 52.037 -0.020 0.000 0.620 93 A CB -0.984 18.099 19.000 0.138 0.000 0.821 93 A HN 0.277 nan 8.150 nan 0.000 0.443 94 D N -0.037 120.473 120.400 0.183 0.000 2.077 94 D HA -0.095 4.545 4.640 0.001 0.000 0.196 94 D C 1.752 178.057 176.300 0.010 0.000 0.986 94 D CA 2.051 56.159 54.000 0.180 0.000 0.829 94 D CB -0.205 40.740 40.800 0.242 0.000 0.983 94 D HN 0.701 nan 8.370 nan 0.000 0.453 95 I N -3.575 117.002 120.570 0.012 0.000 4.557 95 I HA 0.304 4.474 4.170 0.001 0.000 0.333 95 I C 1.120 177.270 176.117 0.055 0.000 1.332 95 I CA -0.088 61.187 61.300 -0.043 0.000 1.240 95 I CB 0.522 38.469 38.000 -0.088 0.000 1.312 95 I HN -0.242 nan 8.210 nan 0.000 0.457 96 E N 1.944 122.165 120.200 0.036 0.000 2.244 96 E HA 0.142 4.493 4.350 0.001 0.000 0.196 96 E C 0.566 177.021 176.600 -0.242 0.000 0.939 96 E CA -0.246 56.202 56.400 0.079 0.000 0.884 96 E CB 0.492 30.340 29.700 0.247 0.000 0.850 96 E HN 0.255 nan 8.360 nan 0.000 0.481 97 K N 1.733 121.648 120.400 -0.809 0.000 2.550 97 K HA -0.062 4.259 4.320 0.001 0.000 0.280 97 K C -0.824 175.405 176.600 -0.618 0.000 0.987 97 K CA 0.514 56.003 56.287 -1.330 0.000 1.048 97 K CB 0.289 31.814 32.500 -1.625 0.000 0.879 97 K HN 0.137 nan 8.250 nan 0.000 0.491 98 H N 2.631 121.283 119.070 -0.697 0.000 2.458 98 H HA 0.192 4.749 4.556 0.001 0.000 0.330 98 H C -0.950 174.061 175.328 -0.528 0.000 1.111 98 H CA -0.864 54.848 56.048 -0.560 0.000 1.245 98 H CB 0.799 30.225 29.762 -0.561 0.000 1.456 98 H HN 0.470 nan 8.280 nan 0.000 0.488 99 Y N 1.910 122.102 120.300 -0.181 0.000 2.587 99 Y HA 0.232 4.782 4.550 0.001 0.000 0.337 99 Y C -2.005 173.797 175.900 -0.164 0.000 1.065 99 Y CA -2.706 55.307 58.100 -0.146 0.000 1.126 99 Y CB 0.853 39.226 38.460 -0.146 0.000 1.279 99 Y HN 0.589 nan 8.280 nan 0.000 0.489 100 P HA 0.109 nan 4.420 nan 0.000 0.261 100 P C 0.474 177.745 177.300 -0.048 0.000 1.183 100 P CA 1.925 65.018 63.100 -0.012 0.000 0.761 100 P CB 0.275 31.979 31.700 0.006 0.000 0.785 101 G N 1.937 110.683 108.800 -0.091 0.000 2.218 101 G HA2 -0.153 3.807 3.960 0.001 0.000 0.216 101 G HA3 -0.153 3.807 3.960 0.001 0.000 0.216 101 G C -0.183 174.624 174.900 -0.155 0.000 0.994 101 G CA -0.443 44.599 45.100 -0.098 0.000 0.637 101 G HN 0.497 nan 8.290 nan 0.000 0.505 102 D N 0.633 120.865 120.400 -0.280 0.000 2.210 102 D HA 0.668 5.309 4.640 0.001 0.000 0.249 102 D C -0.141 175.735 176.300 -0.706 0.000 1.062 102 D CA 0.487 54.163 54.000 -0.539 0.000 0.891 102 D CB 1.699 41.906 40.800 -0.988 0.000 1.186 102 D HN 0.195 nan 8.370 nan 0.000 0.432 103 S N 0.973 116.302 115.700 -0.617 0.000 2.543 103 S HA 0.173 4.644 4.470 0.001 0.000 0.271 103 S C -0.257 174.217 174.600 -0.209 0.000 1.148 103 S CA -0.805 57.159 58.200 -0.393 0.000 0.914 103 S CB 0.369 63.487 63.200 -0.137 0.000 1.096 103 S HN 0.558 nan 8.310 nan 0.000 0.471 104 W N 2.418 123.754 121.300 0.060 0.000 2.611 104 W HA -0.018 4.642 4.660 0.001 0.000 0.251 104 W C 2.045 178.607 176.519 0.071 0.000 1.265 104 W CA 0.269 57.651 57.345 0.062 0.000 1.295 104 W CB 0.052 29.530 29.460 0.029 0.000 1.129 104 W HN 0.640 nan 8.180 nan 0.000 0.630 105 S N -0.337 115.506 115.700 0.239 0.000 2.537 105 S HA -0.109 4.362 4.470 0.001 0.000 0.240 105 S C 0.253 174.943 174.600 0.150 0.000 0.981 105 S CA 0.557 58.855 58.200 0.163 0.000 0.948 105 S CB -0.451 62.807 63.200 0.096 0.000 0.759 105 S HN 0.144 nan 8.310 nan 0.000 0.531 106 D N 3.112 123.626 120.400 0.190 0.000 2.390 106 D HA 0.140 4.780 4.640 0.001 0.000 0.249 106 D C 0.729 177.129 176.300 0.166 0.000 1.144 106 D CA 0.329 54.428 54.000 0.165 0.000 0.880 106 D CB 0.977 41.897 40.800 0.201 0.000 1.182 106 D HN 0.305 nan 8.370 nan 0.000 0.451 107 T N -0.937 113.683 114.554 0.109 0.000 2.828 107 T HA 0.519 4.870 4.350 0.001 0.000 0.290 107 T C 0.946 175.702 174.700 0.093 0.000 1.019 107 T CA 0.027 62.183 62.100 0.093 0.000 1.031 107 T CB 1.395 70.299 68.868 0.061 0.000 1.001 107 T HN 0.630 nan 8.240 nan 0.000 0.531 108 G N 1.643 110.491 108.800 0.080 0.000 2.562 108 G HA2 -0.230 3.730 3.960 0.001 0.000 0.250 108 G HA3 -0.230 3.730 3.960 0.001 0.000 0.250 108 G C -0.332 174.631 174.900 0.105 0.000 1.269 108 G CA 0.039 45.182 45.100 0.071 0.000 0.919 108 G HN 1.158 nan 8.290 nan 0.000 0.574 109 N N 1.763 120.524 118.700 0.101 0.000 2.437 109 N HA 0.471 5.211 4.740 0.001 0.000 0.259 109 N C -0.495 175.164 175.510 0.247 0.000 0.983 109 N CA -0.470 52.675 53.050 0.159 0.000 0.937 109 N CB 0.300 38.833 38.487 0.078 0.000 1.122 109 N HN 0.596 nan 8.380 nan 0.000 0.499 110 N N 1.331 120.198 118.700 0.279 0.000 2.328 110 N HA 0.409 5.150 4.740 0.001 0.000 0.299 110 N C -1.520 173.862 175.510 -0.213 0.000 1.179 110 N CA -0.558 52.533 53.050 0.068 0.000 0.793 110 N CB 2.433 40.910 38.487 -0.016 0.000 1.366 110 N HN 0.221 nan 8.380 nan 0.000 0.493 111 V N 1.702 121.175 119.914 -0.736 0.000 2.495 111 V HA 0.527 4.648 4.120 0.001 0.000 0.298 111 V C -1.261 174.286 176.094 -0.913 0.000 1.031 111 V CA -0.164 61.610 62.300 -0.877 0.000 0.871 111 V CB 0.674 31.750 31.823 -1.245 0.000 0.988 111 V HN 0.646 nan 8.190 nan 0.000 0.432 112 Y N 4.273 124.438 120.300 -0.225 0.000 3.304 112 Y HA 0.824 5.375 4.550 0.001 0.000 0.302 112 Y C 1.457 177.255 175.900 -0.171 0.000 1.660 112 Y CA 0.377 58.370 58.100 -0.178 0.000 0.779 112 Y CB -0.261 38.135 38.460 -0.108 0.000 1.242 112 Y HN 0.942 nan 8.280 nan 0.000 0.741 113 G N 0.275 109.109 108.800 0.057 0.000 2.578 113 G HA2 -0.311 3.649 3.960 0.001 0.000 0.284 113 G HA3 -0.311 3.649 3.960 0.001 0.000 0.284 113 G C 0.928 175.856 174.900 0.046 0.000 1.283 113 G CA 0.168 45.249 45.100 -0.031 0.000 0.944 113 G HN 0.788 nan 8.290 nan 0.000 0.558 114 C N 0.078 119.370 119.300 -0.013 0.000 2.435 114 C HA 0.035 4.495 4.460 0.001 0.000 0.279 114 C C 3.006 177.790 174.990 -0.344 0.000 1.321 114 C CA 1.033 59.958 59.018 -0.156 0.000 1.752 114 C CB -1.386 26.324 27.740 -0.050 0.000 1.959 114 C HN 0.513 nan 8.230 nan 0.000 0.500 115 I N 1.724 122.080 120.570 -0.357 0.000 2.163 115 I HA -0.207 3.964 4.170 0.001 0.000 0.243 115 I C 2.552 178.458 176.117 -0.352 0.000 1.085 115 I CA 1.725 62.766 61.300 -0.432 0.000 1.347 115 I CB -1.279 36.466 38.000 -0.424 0.000 1.044 115 I HN 0.464 nan 8.210 nan 0.000 0.408 116 K N 0.434 120.655 120.400 -0.299 0.000 2.057 116 K HA -0.190 4.130 4.320 0.001 0.000 0.206 116 K C 2.091 178.581 176.600 -0.183 0.000 1.050 116 K CA 1.113 57.249 56.287 -0.252 0.000 0.935 116 K CB 0.095 32.438 32.500 -0.261 0.000 0.715 116 K HN 0.233 nan 8.250 nan 0.000 0.439 117 Q N 0.731 120.395 119.800 -0.227 0.000 2.124 117 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 117 Q C 2.233 178.073 176.000 -0.266 0.000 0.977 117 Q CA 1.204 56.842 55.803 -0.276 0.000 0.850 117 Q CB -0.209 28.279 28.738 -0.416 0.000 0.901 117 Q HN 0.401 nan 8.270 nan 0.000 0.429 118 L N -0.840 120.209 121.223 -0.290 0.000 2.056 118 L HA -0.179 4.162 4.340 0.001 0.000 0.207 118 L C 2.378 179.143 176.870 -0.176 0.000 1.078 118 L CA 1.131 55.816 54.840 -0.258 0.000 0.749 118 L CB -0.539 41.343 42.059 -0.294 0.000 0.901 118 L HN 0.154 nan 8.230 nan 0.000 0.433 119 Y N 0.606 120.748 120.300 -0.263 0.000 2.181 119 Y HA -0.232 4.318 4.550 0.001 0.000 0.288 119 Y C 2.328 178.137 175.900 -0.153 0.000 1.146 119 Y CA 1.414 59.387 58.100 -0.211 0.000 1.164 119 Y CB -0.095 38.214 38.460 -0.252 0.000 0.982 119 Y HN 0.003 nan 8.280 nan 0.000 0.515 120 L N -0.567 120.606 121.223 -0.084 0.000 2.046 120 L HA -0.273 4.068 4.340 0.001 0.000 0.208 120 L C 2.415 179.175 176.870 -0.183 0.000 1.077 120 L CA 1.297 56.065 54.840 -0.120 0.000 0.747 120 L CB -0.664 41.336 42.059 -0.097 0.000 0.896 120 L HN 0.304 nan 8.230 nan 0.000 0.432 121 L N -0.401 120.710 121.223 -0.186 0.000 2.046 121 L HA -0.240 4.100 4.340 0.001 0.000 0.208 121 L C 2.621 179.389 176.870 -0.169 0.000 1.077 121 L CA 1.419 56.162 54.840 -0.163 0.000 0.747 121 L CB -0.515 41.449 42.059 -0.158 0.000 0.896 121 L HN 0.246 nan 8.230 nan 0.000 0.432 122 K N 0.200 120.463 120.400 -0.228 0.000 2.097 122 K HA -0.184 4.137 4.320 0.001 0.000 0.206 122 K C 2.132 178.581 176.600 -0.252 0.000 1.049 122 K CA 1.271 57.416 56.287 -0.235 0.000 0.933 122 K CB -0.062 32.255 32.500 -0.304 0.000 0.717 122 K HN 0.273 nan 8.250 nan 0.000 0.442 123 K N 0.779 120.981 120.400 -0.329 0.000 2.097 123 K HA -0.161 4.159 4.320 0.001 0.000 0.205 123 K C 1.964 178.484 176.600 -0.134 0.000 1.050 123 K CA 1.336 57.480 56.287 -0.238 0.000 0.938 123 K CB 0.047 32.418 32.500 -0.216 0.000 0.718 123 K HN 0.159 nan 8.250 nan 0.000 0.442 124 Q N 0.060 119.787 119.800 -0.122 0.000 2.425 124 Q HA 0.070 4.410 4.340 0.001 0.000 0.204 124 Q C -0.448 175.513 176.000 -0.064 0.000 0.933 124 Q CA 0.406 56.160 55.803 -0.081 0.000 0.939 124 Q CB 0.496 29.187 28.738 -0.078 0.000 1.044 124 Q HN 0.189 nan 8.270 nan 0.000 0.513 125 N N 0.266 118.922 118.700 -0.073 0.000 2.685 125 N HA 0.144 4.884 4.740 0.001 0.000 0.252 125 N C -0.314 175.165 175.510 -0.051 0.000 1.261 125 N CA -0.243 52.780 53.050 -0.046 0.000 0.768 125 N CB 1.051 39.516 38.487 -0.036 0.000 1.304 125 N HN -0.044 nan 8.380 nan 0.000 0.536 126 R N 0.488 120.963 120.500 -0.041 0.000 2.241 126 R HA -0.070 4.271 4.340 0.001 0.000 0.224 126 R C 1.098 177.382 176.300 -0.026 0.000 1.101 126 R CA 0.800 56.877 56.100 -0.038 0.000 0.995 126 R CB -0.492 29.792 30.300 -0.028 0.000 0.870 126 R HN 0.470 nan 8.270 nan 0.000 0.463 127 N N 0.143 118.834 118.700 -0.015 0.000 2.270 127 N HA -0.011 4.730 4.740 0.001 0.000 0.198 127 N C -0.685 174.792 175.510 -0.054 0.000 1.117 127 N CA -0.060 52.983 53.050 -0.012 0.000 0.845 127 N CB 0.257 38.765 38.487 0.035 0.000 0.980 127 N HN -0.036 nan 8.380 nan 0.000 0.486 128 L N 1.122 122.310 121.223 -0.058 0.000 2.255 128 L HA 0.451 4.792 4.340 0.001 0.000 0.289 128 L C -0.817 176.002 176.870 -0.086 0.000 1.046 128 L CA -0.459 54.332 54.840 -0.081 0.000 0.816 128 L CB 0.539 42.568 42.059 -0.050 0.000 1.197 128 L HN -0.157 nan 8.230 nan 0.000 0.427 129 K N 3.191 123.502 120.400 -0.149 0.000 2.110 129 K HA 0.674 4.994 4.320 0.001 0.000 0.263 129 K C -1.149 175.483 176.600 0.053 0.000 0.975 129 K CA -0.381 55.879 56.287 -0.045 0.000 0.895 129 K CB 1.918 34.368 32.500 -0.084 0.000 1.060 129 K HN 0.372 nan 8.250 nan 0.000 0.448 130 V N 4.358 124.355 119.914 0.139 0.000 2.407 130 V HA 0.402 4.522 4.120 0.001 0.000 0.291 130 V C -0.946 175.304 176.094 0.260 0.000 1.018 130 V CA -0.911 61.500 62.300 0.185 0.000 0.842 130 V CB 1.041 32.969 31.823 0.175 0.000 0.996 130 V HN 0.468 nan 8.190 nan 0.000 0.426 131 L N 4.778 126.086 121.223 0.142 0.000 2.330 131 L HA 0.624 4.965 4.340 0.001 0.000 0.271 131 L C -0.428 176.272 176.870 -0.283 0.000 1.013 131 L CA -0.564 54.270 54.840 -0.010 0.000 0.816 131 L CB 1.672 43.749 42.059 0.030 0.000 1.287 131 L HN 0.566 nan 8.230 nan 0.000 0.435 132 L N 0.974 121.819 121.223 -0.629 0.000 2.276 132 L HA 0.547 4.887 4.340 0.001 0.000 0.286 132 L C 0.067 176.847 176.870 -0.150 0.000 1.061 132 L CA 0.462 54.899 54.840 -0.672 0.000 0.807 132 L CB 1.301 42.743 42.059 -1.028 0.000 1.177 132 L HN 0.579 nan 8.230 nan 0.000 0.429 133 S N 5.708 121.443 115.700 0.059 0.000 2.457 133 S HA 0.640 5.111 4.470 0.001 0.000 0.289 133 S C -0.336 174.510 174.600 0.411 0.000 1.163 133 S CA -0.612 57.766 58.200 0.296 0.000 1.078 133 S CB 0.151 63.653 63.200 0.502 0.000 0.987 133 S HN 0.551 nan 8.310 nan 0.000 0.482 134 I N 4.860 125.662 120.570 0.387 0.000 2.378 134 I HA 0.633 4.803 4.170 0.001 0.000 0.291 134 I C 0.975 177.350 176.117 0.430 0.000 0.992 134 I CA -0.122 61.386 61.300 0.347 0.000 1.154 134 I CB 1.242 39.415 38.000 0.289 0.000 1.315 134 I HN 0.954 nan 8.210 nan 0.000 0.448 135 G N 4.219 113.157 108.800 0.230 0.000 2.637 135 G HA2 0.329 4.290 3.960 0.001 0.000 0.211 135 G HA3 0.329 4.290 3.960 0.001 0.000 0.211 135 G C 0.023 174.598 174.900 -0.541 0.000 1.213 135 G CA 0.058 45.212 45.100 0.090 0.000 1.207 135 G HN 1.571 nan 8.290 nan 0.000 0.559 136 G N -1.938 106.403 108.800 -0.765 0.000 2.662 136 G HA2 0.128 4.089 3.960 0.001 0.000 0.686 136 G HA3 0.128 4.089 3.960 0.001 0.000 0.686 136 G C 0.699 175.311 174.900 -0.480 0.000 1.271 136 G CA 0.474 44.827 45.100 -1.246 0.000 0.816 136 G HN 2.003 nan 8.290 nan 0.000 0.608 137 W N 0.436 121.482 121.300 -0.423 0.000 2.317 137 W HA -0.195 4.465 4.660 0.001 0.000 0.318 137 W C 2.171 178.530 176.519 -0.266 0.000 1.227 137 W CA 2.867 60.038 57.345 -0.290 0.000 1.269 137 W CB -0.795 28.549 29.460 -0.194 0.000 1.155 137 W HN 0.684 nan 8.180 nan 0.000 0.484 138 T N 0.643 115.009 114.554 -0.312 0.000 2.720 138 T HA -0.266 4.084 4.350 0.001 0.000 0.268 138 T C 1.308 175.760 174.700 -0.413 0.000 1.037 138 T CA 2.074 63.922 62.100 -0.420 0.000 1.144 138 T CB -0.720 67.860 68.868 -0.480 0.000 0.864 138 T HN 0.123 nan 8.240 nan 0.000 0.444 139 Y N 1.066 121.167 120.300 -0.332 0.000 2.523 139 Y HA 0.286 4.837 4.550 0.001 0.000 0.279 139 Y C 2.659 178.284 175.900 -0.457 0.000 1.139 139 Y CA -0.881 56.997 58.100 -0.370 0.000 1.296 139 Y CB -0.811 37.422 38.460 -0.378 0.000 1.045 139 Y HN 0.104 nan 8.280 nan 0.000 0.538 140 S N 0.771 116.296 115.700 -0.292 0.000 2.420 140 S HA -0.140 4.331 4.470 0.001 0.000 0.237 140 S C -0.641 173.790 174.600 -0.280 0.000 1.023 140 S CA 1.297 59.364 58.200 -0.221 0.000 0.991 140 S CB -1.007 62.053 63.200 -0.233 0.000 0.792 140 S HN 0.373 nan 8.310 nan 0.000 0.488 141 P HA 0.027 nan 4.420 nan 0.000 0.228 141 P C 0.717 177.875 177.300 -0.236 0.000 1.151 141 P CA 0.745 63.708 63.100 -0.228 0.000 0.770 141 P CB -0.056 31.522 31.700 -0.203 0.000 0.786 142 N N -1.904 116.591 118.700 -0.341 0.000 2.422 142 N HA 0.049 4.790 4.740 0.001 0.000 0.181 142 N C 1.188 176.411 175.510 -0.479 0.000 1.080 142 N CA 0.490 53.319 53.050 -0.369 0.000 0.893 142 N CB -0.436 37.815 38.487 -0.393 0.000 0.973 142 N HN 0.158 nan 8.380 nan 0.000 0.456 143 F N 2.060 121.639 119.950 -0.619 0.000 2.084 143 F HA -0.021 4.506 4.527 0.001 0.000 0.296 143 F C 2.476 177.748 175.800 -0.881 0.000 1.111 143 F CA 0.861 58.222 58.000 -1.065 0.000 1.224 143 F CB -0.873 36.735 39.000 -2.319 0.000 0.991 143 F HN -0.012 nan 8.300 nan 0.000 0.471 144 A N 0.981 123.591 122.820 -0.350 0.000 1.869 144 A HA -0.211 4.109 4.320 0.001 0.000 0.218 144 A C 0.032 177.600 177.584 -0.026 0.000 1.203 144 A CA 2.341 54.383 52.037 0.007 0.000 0.638 144 A CB -2.306 16.771 19.000 0.129 0.000 0.831 144 A HN 0.289 nan 8.150 nan 0.000 0.450 145 P HA -0.128 nan 4.420 nan 0.000 0.216 145 P C 1.601 178.873 177.300 -0.047 0.000 1.153 145 P CA 2.000 65.074 63.100 -0.043 0.000 0.848 145 P CB -0.248 31.418 31.700 -0.056 0.000 0.787 146 A N 0.646 123.412 122.820 -0.090 0.000 1.940 146 A HA -0.034 4.287 4.320 0.001 0.000 0.219 146 A C 2.361 179.936 177.584 -0.014 0.000 1.176 146 A CA 2.132 54.142 52.037 -0.046 0.000 0.631 146 A CB -1.410 17.557 19.000 -0.054 0.000 0.814 146 A HN 0.279 nan 8.150 nan 0.000 0.446 147 A N -0.136 122.656 122.820 -0.047 0.000 2.275 147 A HA 0.257 4.578 4.320 0.001 0.000 0.212 147 A C 2.094 179.709 177.584 0.052 0.000 1.201 147 A CA 1.114 53.151 52.037 0.000 0.000 0.843 147 A CB -0.589 18.424 19.000 0.021 0.000 0.873 147 A HN 0.833 nan 8.150 nan 0.000 0.492 148 S N -0.005 115.720 115.700 0.043 0.000 2.447 148 S HA -0.035 4.435 4.470 0.001 0.000 0.233 148 S C 1.073 175.699 174.600 0.043 0.000 1.006 148 S CA 1.117 59.348 58.200 0.052 0.000 0.957 148 S CB -0.824 62.400 63.200 0.039 0.000 0.773 148 S HN 0.771 nan 8.310 nan 0.000 0.507 149 T N -1.739 112.837 114.554 0.036 0.000 2.924 149 T HA 0.501 4.851 4.350 0.001 0.000 0.291 149 T C 0.246 174.970 174.700 0.040 0.000 1.045 149 T CA -0.323 61.798 62.100 0.035 0.000 1.015 149 T CB 1.772 70.656 68.868 0.028 0.000 1.103 149 T HN -0.003 nan 8.240 nan 0.000 0.496 150 D N 1.246 121.670 120.400 0.039 0.000 2.144 150 D HA -0.033 4.608 4.640 0.001 0.000 0.199 150 D C 2.189 178.516 176.300 0.046 0.000 0.984 150 D CA 1.619 55.644 54.000 0.043 0.000 0.834 150 D CB -0.336 40.487 40.800 0.038 0.000 0.955 150 D HN 0.715 nan 8.370 nan 0.000 0.465 151 A N -0.060 122.784 122.820 0.040 0.000 1.930 151 A HA 0.090 4.410 4.320 0.001 0.000 0.217 151 A C 2.327 179.943 177.584 0.053 0.000 1.175 151 A CA 1.738 53.800 52.037 0.041 0.000 0.627 151 A CB -1.211 17.807 19.000 0.030 0.000 0.815 151 A HN 0.362 nan 8.150 nan 0.000 0.443 152 G N -0.334 108.497 108.800 0.052 0.000 2.433 152 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 152 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 152 G C 1.755 176.723 174.900 0.113 0.000 1.186 152 G CA 0.834 45.976 45.100 0.070 0.000 0.779 152 G HN 0.549 nan 8.290 nan 0.000 0.543 153 R N 0.493 121.043 120.500 0.082 0.000 2.083 153 R HA -0.060 4.281 4.340 0.001 0.000 0.237 153 R C 2.652 179.030 176.300 0.131 0.000 1.137 153 R CA 1.558 57.704 56.100 0.076 0.000 0.951 153 R CB -0.288 30.036 30.300 0.041 0.000 0.851 153 R HN 0.310 nan 8.270 nan 0.000 0.434 154 K N 0.094 120.558 120.400 0.105 0.000 2.097 154 K HA -0.126 4.195 4.320 0.001 0.000 0.205 154 K C 1.857 178.530 176.600 0.122 0.000 1.050 154 K CA 1.338 57.688 56.287 0.105 0.000 0.938 154 K CB -0.180 32.364 32.500 0.074 0.000 0.718 154 K HN 0.062 nan 8.250 nan 0.000 0.442 155 N N 0.722 119.492 118.700 0.117 0.000 2.270 155 N HA -0.145 4.596 4.740 0.001 0.000 0.181 155 N C 1.487 177.077 175.510 0.134 0.000 1.016 155 N CA 0.738 53.846 53.050 0.096 0.000 0.870 155 N CB -0.132 38.394 38.487 0.065 0.000 0.979 155 N HN 0.074 nan 8.380 nan 0.000 0.431 156 F N 1.192 121.155 119.950 0.022 0.000 2.069 156 F HA -0.072 4.456 4.527 0.001 0.000 0.298 156 F C 2.157 177.978 175.800 0.036 0.000 1.113 156 F CA 1.727 59.743 58.000 0.026 0.000 1.214 156 F CB -0.871 38.152 39.000 0.039 0.000 0.978 156 F HN 0.102 nan 8.300 nan 0.000 0.474 157 A N 0.147 123.229 122.820 0.436 0.000 1.877 157 A HA -0.251 4.070 4.320 0.001 0.000 0.216 157 A C 2.341 180.003 177.584 0.131 0.000 1.186 157 A CA 1.986 54.196 52.037 0.288 0.000 0.620 157 A CB -0.938 18.187 19.000 0.208 0.000 0.822 157 A HN 0.499 nan 8.150 nan 0.000 0.443 158 K N -0.465 119.994 120.400 0.099 0.000 2.026 158 K HA -0.170 4.151 4.320 0.001 0.000 0.208 158 K C 2.198 178.802 176.600 0.006 0.000 1.048 158 K CA 2.145 58.462 56.287 0.049 0.000 0.929 158 K CB -0.386 32.142 32.500 0.047 0.000 0.713 158 K HN 0.636 nan 8.250 nan 0.000 0.439 159 T N -1.423 113.123 114.554 -0.013 0.000 2.821 159 T HA -0.004 4.347 4.350 0.001 0.000 0.267 159 T C 2.058 176.710 174.700 -0.081 0.000 1.046 159 T CA 0.960 63.029 62.100 -0.052 0.000 1.139 159 T CB -0.385 68.439 68.868 -0.073 0.000 0.871 159 T HN 0.257 nan 8.240 nan 0.000 0.454 160 A N 1.197 123.946 122.820 -0.119 0.000 1.902 160 A HA 0.075 4.396 4.320 0.001 0.000 0.217 160 A C 2.618 180.164 177.584 -0.063 0.000 1.181 160 A CA 1.557 53.522 52.037 -0.120 0.000 0.623 160 A CB -1.100 17.823 19.000 -0.128 0.000 0.818 160 A HN 0.411 nan 8.150 nan 0.000 0.443 161 V N 0.219 120.097 119.914 -0.060 0.000 2.515 161 V HA -0.209 3.912 4.120 0.001 0.000 0.250 161 V C 2.533 178.506 176.094 -0.202 0.000 1.058 161 V CA 2.307 64.525 62.300 -0.137 0.000 1.064 161 V CB -0.588 31.179 31.823 -0.094 0.000 0.675 161 V HN 0.628 nan 8.190 nan 0.000 0.461 162 K N 0.701 121.032 120.400 -0.115 0.000 2.057 162 K HA -0.106 4.214 4.320 0.001 0.000 0.207 162 K C 1.876 178.422 176.600 -0.089 0.000 1.049 162 K CA 1.637 57.863 56.287 -0.103 0.000 0.931 162 K CB -0.530 31.938 32.500 -0.054 0.000 0.714 162 K HN 0.415 nan 8.250 nan 0.000 0.440 163 L N 0.279 121.481 121.223 -0.035 0.000 2.083 163 L HA -0.125 4.216 4.340 0.001 0.000 0.209 163 L C 2.451 179.353 176.870 0.052 0.000 1.083 163 L CA 1.067 55.935 54.840 0.048 0.000 0.752 163 L CB -0.447 41.687 42.059 0.124 0.000 0.899 163 L HN 0.248 nan 8.230 nan 0.000 0.433 164 L N 0.127 121.363 121.223 0.020 0.000 2.056 164 L HA -0.255 4.085 4.340 0.001 0.000 0.207 164 L C 2.845 179.578 176.870 -0.227 0.000 1.078 164 L CA 1.535 56.369 54.840 -0.010 0.000 0.749 164 L CB -0.274 41.698 42.059 -0.145 0.000 0.901 164 L HN 0.397 nan 8.230 nan 0.000 0.433 165 Q N -1.375 118.221 119.800 -0.339 0.000 2.224 165 Q HA -0.206 4.135 4.340 0.001 0.000 0.203 165 Q C 1.202 177.167 176.000 -0.059 0.000 0.970 165 Q CA 1.696 57.368 55.803 -0.218 0.000 0.865 165 Q CB -0.226 28.308 28.738 -0.340 0.000 0.922 165 Q HN 0.492 nan 8.270 nan 0.000 0.445 166 D N 1.030 121.352 120.400 -0.131 0.000 2.197 166 D HA 0.053 4.693 4.640 0.001 0.000 0.212 166 D C 1.859 178.067 176.300 -0.154 0.000 0.963 166 D CA 0.791 54.735 54.000 -0.094 0.000 0.864 166 D CB 0.174 40.940 40.800 -0.057 0.000 1.009 166 D HN 0.276 nan 8.370 nan 0.000 0.479 167 L N -0.187 120.828 121.223 -0.347 0.000 2.591 167 L HA 0.244 4.584 4.340 0.001 0.000 0.228 167 L C 1.038 177.289 176.870 -1.032 0.000 1.133 167 L CA 0.237 54.680 54.840 -0.662 0.000 0.880 167 L CB -0.056 41.536 42.059 -0.779 0.000 1.033 167 L HN 0.051 nan 8.230 nan 0.000 0.450 168 G N 0.343 108.461 108.800 -1.136 0.000 2.256 168 G HA2 -0.275 3.686 3.960 0.001 0.000 0.272 168 G HA3 -0.275 3.686 3.960 0.001 0.000 0.272 168 G C -0.154 174.252 174.900 -0.822 0.000 1.076 168 G CA -0.398 43.742 45.100 -1.601 0.000 0.882 168 G HN 0.094 nan 8.290 nan 0.000 0.497 169 F N -0.069 119.712 119.950 -0.283 0.000 2.370 169 F HA 0.448 4.976 4.527 0.001 0.000 0.324 169 F C 1.329 177.243 175.800 0.190 0.000 1.116 169 F CA -1.170 56.812 58.000 -0.029 0.000 1.123 169 F CB 0.848 39.816 39.000 -0.053 0.000 1.238 169 F HN 0.036 nan 8.300 nan 0.000 0.536 170 D N 0.492 121.174 120.400 0.470 0.000 2.349 170 D HA 0.280 4.921 4.640 0.001 0.000 0.214 170 D C 0.830 177.427 176.300 0.495 0.000 1.063 170 D CA 0.557 54.883 54.000 0.543 0.000 0.847 170 D CB 0.766 41.786 40.800 0.367 0.000 0.933 170 D HN 0.679 nan 8.370 nan 0.000 0.513 171 G N 0.013 108.988 108.800 0.293 0.000 2.317 171 G HA2 0.392 4.353 3.960 0.001 0.000 0.293 171 G HA3 0.392 4.353 3.960 0.001 0.000 0.293 171 G C -2.023 172.902 174.900 0.043 0.000 1.287 171 G CA -0.857 44.343 45.100 0.167 0.000 0.850 171 G HN 0.031 nan 8.290 nan 0.000 0.515 172 L N 0.066 121.297 121.223 0.013 0.000 2.388 172 L HA 0.659 4.999 4.340 0.001 0.000 0.264 172 L C -1.369 175.501 176.870 -0.000 0.000 0.998 172 L CA -0.840 53.995 54.840 -0.009 0.000 0.817 172 L CB 2.521 44.606 42.059 0.043 0.000 1.338 172 L HN 0.655 nan 8.230 nan 0.000 0.414 173 D N 2.144 122.566 120.400 0.038 0.000 2.502 173 D HA 0.502 5.142 4.640 0.001 0.000 0.249 173 D C -1.077 175.339 176.300 0.193 0.000 1.092 173 D CA -0.364 53.679 54.000 0.070 0.000 0.839 173 D CB 1.366 42.221 40.800 0.092 0.000 1.264 173 D HN 0.150 nan 8.370 nan 0.000 0.511 174 I N 3.246 123.929 120.570 0.189 0.000 2.321 174 I HA 0.254 4.425 4.170 0.001 0.000 0.291 174 I C -0.215 176.035 176.117 0.222 0.000 0.998 174 I CA -0.630 60.827 61.300 0.262 0.000 1.227 174 I CB 1.173 39.342 38.000 0.281 0.000 1.368 174 I HN 0.461 nan 8.210 nan 0.000 0.466 175 D N 7.283 127.819 120.400 0.225 0.000 2.460 175 D HA 0.086 4.726 4.640 0.001 0.000 0.268 175 D C -1.054 175.258 176.300 0.021 0.000 1.153 175 D CA -0.282 53.805 54.000 0.145 0.000 0.929 175 D CB 0.439 41.351 40.800 0.187 0.000 1.015 175 D HN 0.358 nan 8.370 nan 0.000 0.502 176 W N 3.566 124.598 121.300 -0.447 0.000 2.308 176 W HA 0.377 5.038 4.660 0.001 0.000 0.311 176 W C -0.813 175.468 176.519 -0.398 0.000 1.088 176 W CA -0.883 56.020 57.345 -0.736 0.000 1.309 176 W CB 0.451 29.066 29.460 -1.408 0.000 1.229 176 W HN 0.265 nan 8.180 nan 0.000 0.427 177 E N 6.597 126.796 120.200 -0.002 0.000 2.346 177 E HA 0.259 4.610 4.350 0.001 0.000 0.239 177 E C -1.515 174.884 176.600 -0.335 0.000 0.943 177 E CA -0.370 55.627 56.400 -0.671 0.000 0.751 177 E CB 1.096 30.310 29.700 -0.811 0.000 1.241 177 E HN 0.255 nan 8.360 nan 0.000 0.423 178 Y N 0.058 120.473 120.300 0.191 0.000 2.597 178 Y HA 0.317 4.867 4.550 0.001 0.000 0.340 178 Y C -2.493 173.305 175.900 -0.170 0.000 1.097 178 Y CA -2.952 55.164 58.100 0.026 0.000 1.037 178 Y CB 1.059 39.531 38.460 0.020 0.000 1.305 178 Y HN 0.272 nan 8.280 nan 0.000 0.463 179 P HA 0.055 nan 4.420 nan 0.000 0.260 179 P C -0.125 177.097 177.300 -0.130 0.000 1.185 179 P CA 0.558 63.319 63.100 -0.566 0.000 0.763 179 P CB 0.578 31.835 31.700 -0.738 0.000 0.776 180 E N 2.102 122.298 120.200 -0.007 0.000 2.318 180 E HA -0.040 4.311 4.350 0.001 0.000 0.193 180 E C 0.458 177.063 176.600 0.009 0.000 0.998 180 E CA 0.535 56.958 56.400 0.037 0.000 0.859 180 E CB -0.041 29.709 29.700 0.084 0.000 0.812 180 E HN 0.583 nan 8.360 nan 0.000 0.492 181 N N -1.055 117.636 118.700 -0.015 0.000 3.039 181 N HA 0.010 4.750 4.740 0.001 0.000 0.257 181 N C -0.211 175.280 175.510 -0.033 0.000 1.497 181 N CA -0.591 52.454 53.050 -0.008 0.000 0.861 181 N CB 0.435 38.933 38.487 0.019 0.000 1.479 181 N HN -0.262 nan 8.380 nan 0.000 0.547 182 D N -1.092 119.310 120.400 0.004 0.000 2.149 182 D HA -0.195 4.446 4.640 0.001 0.000 0.198 182 D C 1.499 177.794 176.300 -0.009 0.000 0.990 182 D CA 1.591 55.608 54.000 0.028 0.000 0.839 182 D CB 0.214 41.071 40.800 0.095 0.000 0.948 182 D HN 0.565 nan 8.370 nan 0.000 0.460 183 Q N 0.310 120.119 119.800 0.014 0.000 2.050 183 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 183 Q C 2.109 178.112 176.000 0.006 0.000 0.980 183 Q CA 1.722 57.541 55.803 0.026 0.000 0.840 183 Q CB -0.257 28.507 28.738 0.044 0.000 0.898 183 Q HN 0.428 nan 8.270 nan 0.000 0.424 184 Q N -0.811 118.988 119.800 -0.001 0.000 2.084 184 Q HA -0.105 4.236 4.340 0.001 0.000 0.202 184 Q C 2.051 177.936 176.000 -0.191 0.000 0.978 184 Q CA 1.319 57.123 55.803 0.001 0.000 0.844 184 Q CB -0.286 28.467 28.738 0.026 0.000 0.898 184 Q HN 0.512 nan 8.270 nan 0.000 0.426 185 A N 1.749 124.396 122.820 -0.289 0.000 1.908 185 A HA -0.256 4.065 4.320 0.001 0.000 0.218 185 A C 1.933 179.191 177.584 -0.543 0.000 1.181 185 A CA 1.707 53.461 52.037 -0.473 0.000 0.627 185 A CB -0.814 17.818 19.000 -0.613 0.000 0.818 185 A HN 0.428 nan 8.150 nan 0.000 0.445 186 N N 0.167 118.612 118.700 -0.425 0.000 2.084 186 N HA -0.186 4.555 4.740 0.001 0.000 0.190 186 N C 0.977 176.484 175.510 -0.004 0.000 1.030 186 N CA 1.852 54.821 53.050 -0.135 0.000 0.849 186 N CB -0.390 38.132 38.487 0.058 0.000 1.012 186 N HN 0.393 nan 8.380 nan 0.000 0.423 187 D N 0.164 120.587 120.400 0.038 0.000 2.144 187 D HA -0.135 4.506 4.640 0.001 0.000 0.199 187 D C 1.647 178.068 176.300 0.201 0.000 0.984 187 D CA 0.415 54.486 54.000 0.120 0.000 0.834 187 D CB -0.566 40.332 40.800 0.163 0.000 0.955 187 D HN 0.252 nan 8.370 nan 0.000 0.465 188 F N 1.828 121.759 119.950 -0.033 0.000 2.095 188 F HA -0.183 4.344 4.527 0.001 0.000 0.298 188 F C 2.232 177.987 175.800 -0.075 0.000 1.104 188 F CA 0.543 58.517 58.000 -0.043 0.000 1.232 188 F CB -0.710 38.078 39.000 -0.353 0.000 0.987 188 F HN -0.209 nan 8.300 nan 0.000 0.475 189 V N 0.749 120.685 119.914 0.036 0.000 2.287 189 V HA -0.323 3.798 4.120 0.001 0.000 0.248 189 V C 2.684 178.790 176.094 0.020 0.000 1.053 189 V CA 1.900 64.175 62.300 -0.042 0.000 1.027 189 V CB -0.832 30.999 31.823 0.013 0.000 0.646 189 V HN 0.308 nan 8.190 nan 0.000 0.447 190 L N -0.868 120.391 121.223 0.060 0.000 2.046 190 L HA -0.200 4.140 4.340 0.001 0.000 0.208 190 L C 2.483 179.385 176.870 0.053 0.000 1.077 190 L CA 1.304 56.178 54.840 0.057 0.000 0.747 190 L CB -0.648 41.449 42.059 0.064 0.000 0.896 190 L HN 0.349 nan 8.230 nan 0.000 0.432 191 L N -0.017 121.250 121.223 0.073 0.000 2.012 191 L HA -0.216 4.124 4.340 0.001 0.000 0.210 191 L C 2.367 179.246 176.870 0.015 0.000 1.073 191 L CA 1.742 56.590 54.840 0.013 0.000 0.748 191 L CB -0.439 41.612 42.059 -0.013 0.000 0.891 191 L HN 0.088 nan 8.230 nan 0.000 0.431 192 L N -0.564 120.682 121.223 0.039 0.000 2.012 192 L HA -0.245 4.095 4.340 0.001 0.000 0.210 192 L C 2.639 179.512 176.870 0.006 0.000 1.073 192 L CA 1.662 56.496 54.840 -0.011 0.000 0.748 192 L CB -0.690 41.288 42.059 -0.135 0.000 0.891 192 L HN 0.289 nan 8.230 nan 0.000 0.431 193 K N 0.361 120.768 120.400 0.011 0.000 2.032 193 K HA -0.210 4.110 4.320 0.001 0.000 0.209 193 K C 2.007 178.636 176.600 0.050 0.000 1.048 193 K CA 1.491 57.795 56.287 0.029 0.000 0.927 193 K CB -0.159 32.360 32.500 0.032 0.000 0.712 193 K HN 0.112 nan 8.250 nan 0.000 0.441 194 E N 0.139 120.372 120.200 0.054 0.000 2.085 194 E HA -0.139 4.211 4.350 0.001 0.000 0.194 194 E C 2.111 178.768 176.600 0.095 0.000 0.994 194 E CA 1.430 57.873 56.400 0.073 0.000 0.801 194 E CB -0.399 29.346 29.700 0.075 0.000 0.743 194 E HN 0.205 nan 8.360 nan 0.000 0.453 195 V N 1.198 121.173 119.914 0.101 0.000 2.358 195 V HA -0.229 3.891 4.120 0.001 0.000 0.246 195 V C 2.507 178.665 176.094 0.107 0.000 1.047 195 V CA 1.771 64.150 62.300 0.132 0.000 1.035 195 V CB -0.487 31.432 31.823 0.159 0.000 0.658 195 V HN 0.111 nan 8.190 nan 0.000 0.452 196 R N 0.730 121.280 120.500 0.083 0.000 2.083 196 R HA -0.157 4.183 4.340 0.001 0.000 0.237 196 R C 2.303 178.667 176.300 0.106 0.000 1.137 196 R CA 2.509 58.662 56.100 0.087 0.000 0.951 196 R CB -1.259 29.082 30.300 0.069 0.000 0.851 196 R HN 0.525 nan 8.270 nan 0.000 0.434 197 T N 0.281 114.893 114.554 0.095 0.000 2.674 197 T HA -0.125 4.226 4.350 0.001 0.000 0.265 197 T C 1.790 176.558 174.700 0.114 0.000 1.039 197 T CA 1.644 63.803 62.100 0.097 0.000 1.150 197 T CB -0.610 68.307 68.868 0.081 0.000 0.864 197 T HN 0.444 nan 8.240 nan 0.000 0.427 198 A N 1.192 124.081 122.820 0.115 0.000 1.908 198 A HA -0.028 4.293 4.320 0.001 0.000 0.218 198 A C 2.337 180.018 177.584 0.162 0.000 1.181 198 A CA 1.311 53.423 52.037 0.126 0.000 0.627 198 A CB -0.944 18.123 19.000 0.112 0.000 0.818 198 A HN 0.475 nan 8.150 nan 0.000 0.445 199 L N -0.498 120.821 121.223 0.159 0.000 2.042 199 L HA -0.218 4.122 4.340 0.001 0.000 0.210 199 L C 2.191 179.247 176.870 0.310 0.000 1.076 199 L CA 1.597 56.566 54.840 0.216 0.000 0.749 199 L CB -0.659 41.510 42.059 0.183 0.000 0.893 199 L HN 0.366 nan 8.230 nan 0.000 0.432 200 D N -0.540 119.994 120.400 0.224 0.000 2.097 200 D HA -0.132 4.508 4.640 0.001 0.000 0.197 200 D C 2.374 178.777 176.300 0.172 0.000 0.984 200 D CA 1.426 55.545 54.000 0.199 0.000 0.826 200 D CB -0.067 40.823 40.800 0.150 0.000 0.973 200 D HN 0.178 nan 8.370 nan 0.000 0.460 201 S N 0.242 116.036 115.700 0.156 0.000 2.359 201 S HA -0.214 4.256 4.470 0.001 0.000 0.224 201 S C 1.893 176.572 174.600 0.132 0.000 1.035 201 S CA 0.936 59.210 58.200 0.124 0.000 1.018 201 S CB -0.548 62.723 63.200 0.118 0.000 0.876 201 S HN 0.362 nan 8.310 nan 0.000 0.448 202 Y N 2.177 122.536 120.300 0.098 0.000 2.165 202 Y HA -0.165 4.385 4.550 0.001 0.000 0.286 202 Y C 2.739 178.732 175.900 0.154 0.000 1.155 202 Y CA 1.548 59.706 58.100 0.096 0.000 1.164 202 Y CB -0.853 37.640 38.460 0.055 0.000 0.978 202 Y HN 0.258 nan 8.280 nan 0.000 0.513 203 S N 0.069 115.829 115.700 0.100 0.000 2.368 203 S HA -0.204 4.266 4.470 0.001 0.000 0.225 203 S C 2.297 176.854 174.600 -0.072 0.000 1.030 203 S CA 1.386 59.635 58.200 0.082 0.000 0.999 203 S CB -0.924 62.419 63.200 0.237 0.000 0.844 203 S HN 0.663 nan 8.310 nan 0.000 0.459 204 A N 1.226 124.033 122.820 -0.021 0.000 1.908 204 A HA 0.140 4.461 4.320 0.001 0.000 0.218 204 A C 2.449 179.990 177.584 -0.072 0.000 1.181 204 A CA 2.023 54.042 52.037 -0.030 0.000 0.627 204 A CB -1.326 17.678 19.000 0.007 0.000 0.818 204 A HN 0.792 nan 8.150 nan 0.000 0.445 205 A N -0.615 122.140 122.820 -0.107 0.000 1.898 205 A HA -0.014 4.306 4.320 0.001 0.000 0.214 205 A C 1.462 178.939 177.584 -0.177 0.000 1.183 205 A CA 1.624 53.592 52.037 -0.115 0.000 0.622 205 A CB -0.253 18.701 19.000 -0.077 0.000 0.824 205 A HN 0.589 nan 8.150 nan 0.000 0.444 206 N N -2.100 116.389 118.700 -0.352 0.000 2.143 206 N HA 0.410 5.150 4.740 0.001 0.000 0.229 206 N C 0.424 175.764 175.510 -0.284 0.000 1.294 206 N CA 0.640 53.496 53.050 -0.323 0.000 0.883 206 N CB 1.117 39.395 38.487 -0.348 0.000 1.148 206 N HN 0.344 nan 8.380 nan 0.000 0.511 207 A N -0.061 122.615 122.820 -0.240 0.000 2.508 207 A HA 0.609 4.930 4.320 0.001 0.000 0.250 207 A C 1.336 178.852 177.584 -0.114 0.000 1.208 207 A CA 0.230 52.195 52.037 -0.120 0.000 0.960 207 A CB -0.093 18.926 19.000 0.031 0.000 1.099 207 A HN 0.163 nan 8.150 nan 0.000 0.542 208 G N -0.832 107.907 108.800 -0.101 0.000 2.246 208 G HA2 0.152 4.112 3.960 0.001 0.000 0.273 208 G HA3 0.152 4.112 3.960 0.001 0.000 0.273 208 G C 1.531 176.390 174.900 -0.069 0.000 1.055 208 G CA 0.997 46.053 45.100 -0.074 0.000 0.851 208 G HN 2.113 nan 8.290 nan 0.000 0.500 209 G N -1.503 107.258 108.800 -0.066 0.000 2.199 209 G HA2 -0.114 3.846 3.960 0.001 0.000 0.254 209 G HA3 -0.114 3.846 3.960 0.001 0.000 0.254 209 G C 0.550 175.399 174.900 -0.085 0.000 0.982 209 G CA 1.075 46.147 45.100 -0.046 0.000 0.632 209 G HN 2.009 nan 8.290 nan 0.000 0.529 210 Q N 0.844 120.538 119.800 -0.176 0.000 2.398 210 Q HA 0.192 4.533 4.340 0.001 0.000 0.329 210 Q C 0.233 175.978 176.000 -0.425 0.000 1.079 210 Q CA 0.522 56.130 55.803 -0.325 0.000 1.041 210 Q CB -0.021 28.415 28.738 -0.502 0.000 1.084 210 Q HN 0.640 nan 8.270 nan 0.000 0.386 211 H N 4.509 123.375 119.070 -0.341 0.000 2.800 211 H HA 0.281 4.838 4.556 0.001 0.000 0.291 211 H C -1.154 174.017 175.328 -0.261 0.000 1.076 211 H CA -0.275 55.644 56.048 -0.214 0.000 1.452 211 H CB -0.051 29.671 29.762 -0.068 0.000 1.461 211 H HN 0.478 nan 8.280 nan 0.000 0.488 212 F N 5.125 124.874 119.950 -0.336 0.000 2.394 212 F HA 0.239 4.766 4.527 0.001 0.000 0.340 212 F C -0.009 175.557 175.800 -0.391 0.000 1.105 212 F CA -0.743 57.136 58.000 -0.201 0.000 1.124 212 F CB 0.748 39.746 39.000 -0.003 0.000 1.145 212 F HN 0.385 nan 8.300 nan 0.000 0.505 213 L N 4.055 125.303 121.223 0.041 0.000 2.417 213 L HA 0.367 4.708 4.340 0.001 0.000 0.268 213 L C -0.658 176.197 176.870 -0.024 0.000 1.158 213 L CA -0.604 54.237 54.840 0.002 0.000 0.819 213 L CB 0.854 42.984 42.059 0.118 0.000 1.112 213 L HN 0.422 nan 8.230 nan 0.000 0.458 214 L N 2.855 124.024 121.223 -0.090 0.000 2.441 214 L HA 0.613 4.954 4.340 0.001 0.000 0.270 214 L C -0.202 176.507 176.870 -0.268 0.000 0.973 214 L CA 0.176 54.948 54.840 -0.114 0.000 0.842 214 L CB 1.799 43.825 42.059 -0.055 0.000 1.239 214 L HN 0.776 nan 8.230 nan 0.000 0.406 215 T N 1.883 116.246 114.554 -0.318 0.000 2.838 215 T HA 0.915 5.266 4.350 0.001 0.000 0.292 215 T C -0.569 173.967 174.700 -0.274 0.000 1.113 215 T CA -0.180 61.636 62.100 -0.473 0.000 1.008 215 T CB 1.654 70.048 68.868 -0.790 0.000 1.259 215 T HN 1.007 nan 8.240 nan 0.000 0.520 216 V N -2.431 117.318 119.914 -0.276 0.000 3.114 216 V HA 0.969 5.089 4.120 0.001 0.000 0.308 216 V C -0.468 175.665 176.094 0.065 0.000 1.168 216 V CA -1.329 60.919 62.300 -0.087 0.000 1.015 216 V CB 1.289 32.985 31.823 -0.212 0.000 1.050 216 V HN 1.528 nan 8.190 nan 0.000 0.433 217 A N 2.391 125.319 122.820 0.179 0.000 2.252 217 A HA 0.837 5.158 4.320 0.001 0.000 0.309 217 A C 0.347 178.067 177.584 0.227 0.000 1.285 217 A CA 0.119 52.289 52.037 0.222 0.000 0.900 217 A CB 0.216 19.337 19.000 0.203 0.000 1.157 217 A HN 1.793 nan 8.150 nan 0.000 0.536 218 S N 3.323 119.182 115.700 0.264 0.000 2.593 218 S HA 0.806 5.277 4.470 0.001 0.000 0.297 218 S C -2.760 172.019 174.600 0.298 0.000 1.112 218 S CA -1.583 56.837 58.200 0.366 0.000 1.043 218 S CB 1.608 65.154 63.200 0.578 0.000 1.054 218 S HN 0.548 nan 8.310 nan 0.000 0.516 219 P HA 0.308 nan 4.420 nan 0.000 0.274 219 P C -0.059 177.328 177.300 0.146 0.000 1.231 219 P CA -0.455 62.749 63.100 0.174 0.000 0.790 219 P CB 1.260 32.932 31.700 -0.047 0.000 0.951 220 A N 2.332 125.166 122.820 0.024 0.000 2.288 220 A HA 0.335 4.656 4.320 0.001 0.000 0.216 220 A C 1.296 178.828 177.584 -0.086 0.000 1.199 220 A CA 0.359 52.425 52.037 0.048 0.000 0.891 220 A CB -0.596 18.483 19.000 0.132 0.000 0.923 220 A HN 0.624 nan 8.150 nan 0.000 0.500 221 G N 0.843 109.516 108.800 -0.212 0.000 2.361 221 G HA2 0.412 4.373 3.960 0.001 0.000 0.260 221 G HA3 0.412 4.373 3.960 0.001 0.000 0.260 221 G C -1.458 173.397 174.900 -0.075 0.000 1.261 221 G CA -0.786 44.201 45.100 -0.188 0.000 0.897 221 G HN 0.059 nan 8.290 nan 0.000 0.499 222 P HA -0.153 nan 4.420 nan 0.000 0.216 222 P C 1.344 178.609 177.300 -0.059 0.000 1.157 222 P CA 1.117 64.199 63.100 -0.031 0.000 0.880 222 P CB 0.321 32.023 31.700 0.003 0.000 0.791 223 D N -0.844 119.540 120.400 -0.027 0.000 2.178 223 D HA -0.148 4.492 4.640 0.001 0.000 0.201 223 D C 1.785 178.036 176.300 -0.083 0.000 0.980 223 D CA 1.260 55.236 54.000 -0.040 0.000 0.842 223 D CB -0.237 40.559 40.800 -0.007 0.000 0.948 223 D HN 0.123 nan 8.370 nan 0.000 0.472 224 K N 0.479 120.794 120.400 -0.142 0.000 2.031 224 K HA 0.083 4.404 4.320 0.001 0.000 0.205 224 K C 2.200 178.713 176.600 -0.145 0.000 1.049 224 K CA 0.244 56.413 56.287 -0.196 0.000 0.939 224 K CB -0.368 31.880 32.500 -0.420 0.000 0.717 224 K HN 0.149 nan 8.250 nan 0.000 0.438 225 I N 1.001 121.471 120.570 -0.166 0.000 2.208 225 I HA -0.344 3.826 4.170 0.001 0.000 0.245 225 I C 1.713 177.716 176.117 -0.190 0.000 1.097 225 I CA 1.413 62.573 61.300 -0.233 0.000 1.363 225 I CB -0.264 37.507 38.000 -0.382 0.000 1.051 225 I HN 0.131 nan 8.210 nan 0.000 0.413 226 K N 0.265 120.580 120.400 -0.142 0.000 2.360 226 K HA -0.100 4.221 4.320 0.001 0.000 0.201 226 K C 1.883 178.451 176.600 -0.054 0.000 1.046 226 K CA 0.865 57.093 56.287 -0.097 0.000 0.945 226 K CB -0.050 32.405 32.500 -0.074 0.000 0.750 226 K HN 0.229 nan 8.250 nan 0.000 0.464 227 V N 1.549 121.430 119.914 -0.055 0.000 2.649 227 V HA -0.054 4.067 4.120 0.001 0.000 0.248 227 V C 1.134 177.218 176.094 -0.015 0.000 1.054 227 V CA 0.617 62.898 62.300 -0.032 0.000 1.073 227 V CB -0.300 31.487 31.823 -0.059 0.000 0.699 227 V HN 0.204 nan 8.190 nan 0.000 0.463 228 L N 0.419 121.626 121.223 -0.027 0.000 2.461 228 L HA 0.135 4.475 4.340 0.001 0.000 0.272 228 L C 0.390 177.341 176.870 0.135 0.000 1.197 228 L CA 0.214 55.058 54.840 0.005 0.000 0.836 228 L CB -0.132 41.950 42.059 0.040 0.000 1.105 228 L HN 0.319 nan 8.230 nan 0.000 0.477 229 H N 4.086 123.142 119.070 -0.023 0.000 2.820 229 H HA 0.143 4.700 4.556 0.001 0.000 0.248 229 H C 0.936 176.283 175.328 0.032 0.000 1.714 229 H CA -0.584 55.456 56.048 -0.014 0.000 1.334 229 H CB 0.516 30.265 29.762 -0.022 0.000 1.693 229 H HN 0.603 nan 8.280 nan 0.000 0.548 230 L N 1.235 122.546 121.223 0.147 0.000 1.978 230 L HA -0.304 4.036 4.340 0.001 0.000 0.218 230 L C 2.578 179.567 176.870 0.198 0.000 1.075 230 L CA 1.557 56.497 54.840 0.166 0.000 0.767 230 L CB -0.306 41.732 42.059 -0.035 0.000 0.890 230 L HN 0.375 nan 8.230 nan 0.000 0.434 231 K N 0.245 120.703 120.400 0.097 0.000 2.009 231 K HA -0.195 4.126 4.320 0.001 0.000 0.210 231 K C 1.779 178.441 176.600 0.103 0.000 1.049 231 K CA 1.844 58.182 56.287 0.085 0.000 0.929 231 K CB -0.249 32.269 32.500 0.029 0.000 0.714 231 K HN 0.241 nan 8.250 nan 0.000 0.440 232 D N -0.111 120.340 120.400 0.085 0.000 2.123 232 D HA -0.177 4.463 4.640 0.001 0.000 0.196 232 D C 1.965 178.293 176.300 0.048 0.000 0.992 232 D CA 1.393 55.433 54.000 0.067 0.000 0.833 232 D CB -0.105 40.744 40.800 0.081 0.000 0.954 232 D HN 0.312 nan 8.370 nan 0.000 0.455 233 M N 0.304 119.938 119.600 0.056 0.000 2.067 233 M HA -0.182 4.298 4.480 0.001 0.000 0.260 233 M C 1.945 178.234 176.300 -0.017 0.000 1.069 233 M CA 1.384 56.636 55.300 -0.081 0.000 1.117 233 M CB -0.239 32.285 32.600 -0.126 0.000 1.334 233 M HN -0.131 nan 8.290 nan 0.000 0.407 234 D N 0.062 120.633 120.400 0.285 0.000 2.190 234 D HA -0.250 4.390 4.640 0.001 0.000 0.200 234 D C 1.954 178.343 176.300 0.149 0.000 0.992 234 D CA 1.341 55.556 54.000 0.359 0.000 0.854 234 D CB -0.071 41.002 40.800 0.454 0.000 0.936 234 D HN 0.395 nan 8.370 nan 0.000 0.462 235 Q N -0.856 119.001 119.800 0.095 0.000 2.234 235 Q HA -0.179 4.161 4.340 0.001 0.000 0.206 235 Q C 1.250 177.271 176.000 0.034 0.000 0.980 235 Q CA 1.077 56.916 55.803 0.060 0.000 0.869 235 Q CB 0.129 28.895 28.738 0.046 0.000 0.912 235 Q HN 0.302 nan 8.270 nan 0.000 0.436 236 Q N -0.467 119.328 119.800 -0.009 0.000 2.319 236 Q HA 0.241 4.582 4.340 0.001 0.000 0.209 236 Q C -0.018 175.945 176.000 -0.061 0.000 0.884 236 Q CA 0.205 55.991 55.803 -0.029 0.000 0.938 236 Q CB 0.776 29.475 28.738 -0.066 0.000 1.098 236 Q HN 0.339 nan 8.270 nan 0.000 0.517 237 L N 0.419 121.586 121.223 -0.093 0.000 2.334 237 L HA 0.327 4.668 4.340 0.001 0.000 0.272 237 L C 0.933 177.787 176.870 -0.026 0.000 1.020 237 L CA -0.562 54.181 54.840 -0.162 0.000 0.812 237 L CB 1.217 43.009 42.059 -0.445 0.000 1.264 237 L HN -0.151 nan 8.230 nan 0.000 0.439 238 D N 1.034 121.400 120.400 -0.056 0.000 2.216 238 D HA 0.098 4.738 4.640 0.001 0.000 0.208 238 D C -0.329 176.133 176.300 0.271 0.000 0.960 238 D CA 1.349 55.419 54.000 0.117 0.000 0.861 238 D CB 0.650 41.526 40.800 0.126 0.000 0.985 238 D HN 0.340 nan 8.370 nan 0.000 0.493 239 F N -2.270 117.687 119.950 0.011 0.000 2.799 239 F HA 0.461 4.988 4.527 0.001 0.000 0.316 239 F C -2.241 173.576 175.800 0.028 0.000 1.155 239 F CA -1.706 56.350 58.000 0.094 0.000 0.916 239 F CB 0.324 39.352 39.000 0.046 0.000 1.294 239 F HN -0.343 nan 8.300 nan 0.000 0.447 240 W N 1.730 123.147 121.300 0.195 0.000 2.529 240 W HA 0.541 5.201 4.660 0.001 0.000 0.321 240 W C -0.616 175.974 176.519 0.118 0.000 1.047 240 W CA -0.734 56.651 57.345 0.066 0.000 1.216 240 W CB 1.375 30.796 29.460 -0.065 0.000 1.357 240 W HN 0.329 nan 8.180 nan 0.000 0.489 241 N N 3.839 122.731 118.700 0.321 0.000 2.645 241 N HA 0.142 4.883 4.740 0.001 0.000 0.233 241 N C -0.943 174.674 175.510 0.178 0.000 1.058 241 N CA -0.509 52.706 53.050 0.274 0.000 0.942 241 N CB 1.001 39.700 38.487 0.354 0.000 1.210 241 N HN 0.337 nan 8.380 nan 0.000 0.512 242 L N 2.484 123.746 121.223 0.066 0.000 2.418 242 L HA 0.178 4.518 4.340 0.001 0.000 0.274 242 L C 0.562 177.361 176.870 -0.118 0.000 1.135 242 L CA 0.384 55.200 54.840 -0.040 0.000 0.870 242 L CB 0.232 42.208 42.059 -0.139 0.000 1.154 242 L HN 0.404 nan 8.230 nan 0.000 0.462 243 M N 6.404 125.880 119.600 -0.206 0.000 3.436 243 M HA 0.208 4.689 4.480 0.001 0.000 0.240 243 M C 0.715 176.513 176.300 -0.837 0.000 1.469 243 M CA -0.065 54.814 55.300 -0.702 0.000 1.622 243 M CB -0.032 32.298 32.600 -0.451 0.000 1.098 243 M HN 0.785 nan 8.290 nan 0.000 0.568 244 A N 3.006 125.441 122.820 -0.643 0.000 3.051 244 A HA 0.376 4.697 4.320 0.001 0.000 0.257 244 A C -0.708 176.537 177.584 -0.564 0.000 1.785 244 A CA -0.096 51.745 52.037 -0.327 0.000 1.420 244 A CB -1.003 17.952 19.000 -0.075 0.000 1.063 244 A HN 0.729 nan 8.150 nan 0.000 0.630 245 Y N -4.370 115.670 120.300 -0.435 0.000 2.788 245 Y HA 0.507 5.058 4.550 0.001 0.000 0.335 245 Y C -0.258 175.499 175.900 -0.238 0.000 1.287 245 Y CA -1.805 56.009 58.100 -0.478 0.000 1.068 245 Y CB 0.225 38.615 38.460 -0.117 0.000 1.340 245 Y HN 0.201 nan 8.280 nan 0.000 0.449 246 D N -0.639 119.922 120.400 0.269 0.000 2.870 246 D HA -0.201 4.439 4.640 0.001 0.000 0.228 246 D C 0.231 176.811 176.300 0.467 0.000 1.147 246 D CA 1.055 55.299 54.000 0.406 0.000 0.757 246 D CB -1.274 39.749 40.800 0.371 0.000 1.091 246 D HN 0.652 nan 8.370 nan 0.000 0.429 247 Y N -0.648 119.839 120.300 0.312 0.000 2.509 247 Y HA 0.322 4.873 4.550 0.001 0.000 0.293 247 Y C 1.653 177.860 175.900 0.513 0.000 1.133 247 Y CA 0.651 58.947 58.100 0.327 0.000 1.283 247 Y CB 0.206 38.876 38.460 0.350 0.000 1.001 247 Y HN 0.257 nan 8.280 nan 0.000 0.555 248 A N -1.393 121.749 122.820 0.537 0.000 2.572 248 A HA 0.824 5.144 4.320 0.001 0.000 0.295 248 A C 0.133 177.670 177.584 -0.079 0.000 1.072 248 A CA 0.036 52.211 52.037 0.229 0.000 0.691 248 A CB 1.233 20.381 19.000 0.247 0.000 1.291 248 A HN 0.269 nan 8.150 nan 0.000 0.404 249 G N -0.717 107.680 108.800 -0.672 0.000 2.364 249 G HA2 0.521 4.481 3.960 0.001 0.000 0.286 249 G HA3 0.521 4.481 3.960 0.001 0.000 0.286 249 G C 0.851 175.348 174.900 -0.670 0.000 1.241 249 G CA 0.808 45.424 45.100 -0.806 0.000 0.887 249 G HN 1.792 nan 8.290 nan 0.000 0.484 250 S N -0.403 115.068 115.700 -0.381 0.000 2.469 250 S HA -0.065 4.405 4.470 0.001 0.000 0.238 250 S C 1.943 176.614 174.600 0.119 0.000 0.998 250 S CA 2.129 60.341 58.200 0.019 0.000 0.957 250 S CB -0.632 62.627 63.200 0.098 0.000 0.764 250 S HN 1.107 nan 8.310 nan 0.000 0.514 251 F N 1.452 121.515 119.950 0.188 0.000 2.811 251 F HA 0.502 5.030 4.527 0.001 0.000 0.301 251 F C 0.457 176.389 175.800 0.219 0.000 1.151 251 F CA -0.915 57.189 58.000 0.173 0.000 1.412 251 F CB -0.787 38.282 39.000 0.115 0.000 1.113 251 F HN -0.034 nan 8.300 nan 0.000 0.579 252 S N 0.114 115.796 115.700 -0.030 0.000 2.578 252 S HA 0.237 4.708 4.470 0.001 0.000 0.283 252 S C 1.059 175.810 174.600 0.252 0.000 1.195 252 S CA -0.458 57.814 58.200 0.121 0.000 1.050 252 S CB 1.760 64.966 63.200 0.009 0.000 1.012 252 S HN 0.219 nan 8.310 nan 0.000 0.511 253 S N 1.058 116.864 115.700 0.177 0.000 2.406 253 S HA 0.129 4.599 4.470 0.001 0.000 0.228 253 S C 0.431 175.138 174.600 0.179 0.000 1.020 253 S CA 0.775 59.056 58.200 0.135 0.000 0.965 253 S CB -0.267 62.973 63.200 0.068 0.000 0.798 253 S HN 0.481 nan 8.310 nan 0.000 0.488 254 L N 0.599 121.920 121.223 0.164 0.000 2.376 254 L HA 0.430 4.771 4.340 0.001 0.000 0.258 254 L C 0.139 176.893 176.870 -0.193 0.000 1.013 254 L CA -0.945 53.953 54.840 0.098 0.000 0.822 254 L CB 1.891 43.928 42.059 -0.038 0.000 1.388 254 L HN 0.039 nan 8.230 nan 0.000 0.413 255 S N -0.036 115.372 115.700 -0.487 0.000 2.569 255 S HA 0.673 5.144 4.470 0.001 0.000 0.274 255 S C 0.038 174.011 174.600 -1.045 0.000 1.353 255 S CA 0.225 57.525 58.200 -1.499 0.000 1.023 255 S CB 1.206 63.683 63.200 -1.205 0.000 0.876 255 S HN 0.980 nan 8.310 nan 0.000 0.540 256 G N 0.305 108.382 108.800 -1.204 0.000 2.451 256 G HA2 0.416 4.377 3.960 0.001 0.000 0.292 256 G HA3 0.416 4.377 3.960 0.001 0.000 0.292 256 G C -1.716 172.936 174.900 -0.412 0.000 1.427 256 G CA -0.982 43.738 45.100 -0.633 0.000 0.792 256 G HN 0.794 nan 8.290 nan 0.000 0.498 257 H N 0.486 119.540 119.070 -0.025 0.000 2.646 257 H HA 0.188 4.745 4.556 0.001 0.000 0.325 257 H C 0.961 176.413 175.328 0.207 0.000 1.075 257 H CA 0.501 56.600 56.048 0.084 0.000 1.421 257 H CB 1.934 31.740 29.762 0.074 0.000 1.461 257 H HN 0.716 nan 8.280 nan 0.000 0.525 258 Q N 1.614 121.588 119.800 0.289 0.000 2.392 258 Q HA 0.312 4.652 4.340 0.001 0.000 0.203 258 Q C 0.565 176.506 176.000 -0.099 0.000 0.917 258 Q CA 0.604 56.539 55.803 0.221 0.000 0.939 258 Q CB 0.869 29.732 28.738 0.209 0.000 1.063 258 Q HN 0.519 nan 8.270 nan 0.000 0.516 259 A N 1.379 124.172 122.820 -0.045 0.000 2.504 259 A HA 0.129 4.449 4.320 0.001 0.000 0.263 259 A C -0.542 177.043 177.584 0.002 0.000 0.885 259 A CA -0.689 51.179 52.037 -0.281 0.000 1.086 259 A CB -0.261 18.637 19.000 -0.170 0.000 1.203 259 A HN 0.445 nan 8.150 nan 0.000 0.496 260 N N 0.440 119.253 118.700 0.187 0.000 2.395 260 N HA 0.097 4.838 4.740 0.001 0.000 0.246 260 N C 0.863 176.408 175.510 0.059 0.000 1.246 260 N CA 0.354 53.458 53.050 0.088 0.000 0.879 260 N CB 1.297 39.836 38.487 0.086 0.000 1.098 260 N HN -0.044 nan 8.380 nan 0.000 0.444 261 V N 0.977 120.786 119.914 -0.175 0.000 2.446 261 V HA -0.046 4.075 4.120 0.001 0.000 0.244 261 V C 0.032 175.824 176.094 -0.504 0.000 1.039 261 V CA 1.244 63.254 62.300 -0.482 0.000 1.045 261 V CB -0.714 30.511 31.823 -0.997 0.000 0.681 261 V HN 0.597 nan 8.190 nan 0.000 0.459 262 Y N -0.554 119.699 120.300 -0.079 0.000 2.587 262 Y HA 0.375 4.926 4.550 0.001 0.000 0.337 262 Y C 0.456 176.343 175.900 -0.021 0.000 1.065 262 Y CA -1.548 56.527 58.100 -0.042 0.000 1.126 262 Y CB 0.509 38.941 38.460 -0.048 0.000 1.279 262 Y HN -0.031 nan 8.280 nan 0.000 0.489 263 N N 1.393 120.196 118.700 0.172 0.000 2.518 263 N HA -0.069 4.671 4.740 0.001 0.000 0.266 263 N C -1.224 174.323 175.510 0.062 0.000 1.196 263 N CA -0.082 53.016 53.050 0.080 0.000 0.947 263 N CB 0.623 39.137 38.487 0.045 0.000 1.098 263 N HN 0.690 nan 8.380 nan 0.000 0.450 264 D N 2.164 122.589 120.400 0.042 0.000 2.441 264 D HA 0.054 4.694 4.640 0.001 0.000 0.221 264 D C 1.274 177.577 176.300 0.005 0.000 1.156 264 D CA -0.303 53.711 54.000 0.025 0.000 0.896 264 D CB 0.673 41.497 40.800 0.039 0.000 1.028 264 D HN 0.644 nan 8.370 nan 0.000 0.509 265 T N -0.353 114.198 114.554 -0.005 0.000 2.929 265 T HA -0.191 4.159 4.350 0.001 0.000 0.271 265 T C 1.760 176.449 174.700 -0.018 0.000 1.085 265 T CA 1.342 63.433 62.100 -0.014 0.000 1.125 265 T CB -0.145 68.711 68.868 -0.020 0.000 0.874 265 T HN 0.271 nan 8.240 nan 0.000 0.494 266 S N 0.869 116.559 115.700 -0.016 0.000 2.496 266 S HA 0.102 4.573 4.470 0.001 0.000 0.224 266 S C 0.992 175.579 174.600 -0.022 0.000 0.996 266 S CA 0.239 58.427 58.200 -0.019 0.000 0.927 266 S CB -0.305 62.884 63.200 -0.017 0.000 0.774 266 S HN 0.503 nan 8.310 nan 0.000 0.524 267 N N 1.087 119.776 118.700 -0.018 0.000 2.679 267 N HA 0.285 5.025 4.740 0.001 0.000 0.240 267 N C -2.431 173.064 175.510 -0.024 0.000 1.537 267 N CA -1.637 51.396 53.050 -0.029 0.000 0.793 267 N CB 1.191 39.659 38.487 -0.033 0.000 1.391 267 N HN 0.012 nan 8.380 nan 0.000 0.524 268 P HA -0.128 nan 4.420 nan 0.000 0.219 268 P C 1.364 178.634 177.300 -0.050 0.000 1.146 268 P CA 0.705 63.786 63.100 -0.033 0.000 0.808 268 P CB 0.598 32.275 31.700 -0.039 0.000 0.779 269 L N 0.265 121.450 121.223 -0.062 0.000 2.362 269 L HA -0.077 4.263 4.340 0.001 0.000 0.219 269 L C 2.554 179.362 176.870 -0.104 0.000 1.134 269 L CA 1.620 56.411 54.840 -0.081 0.000 0.807 269 L CB -0.793 41.218 42.059 -0.080 0.000 0.927 269 L HN 0.140 nan 8.230 nan 0.000 0.447 270 S N -2.106 113.536 115.700 -0.097 0.000 2.558 270 S HA -0.025 4.445 4.470 0.001 0.000 0.217 270 S C 1.071 175.665 174.600 -0.011 0.000 0.975 270 S CA 0.326 58.438 58.200 -0.146 0.000 0.912 270 S CB -0.284 62.818 63.200 -0.163 0.000 0.776 270 S HN 0.408 nan 8.310 nan 0.000 0.526 271 T N -0.327 114.246 114.554 0.032 0.000 3.401 271 T HA 0.449 4.800 4.350 0.001 0.000 0.341 271 T C -1.924 172.763 174.700 -0.021 0.000 1.674 271 T CA -1.455 60.696 62.100 0.085 0.000 1.600 271 T CB 1.237 70.168 68.868 0.105 0.000 0.974 271 T HN 0.029 nan 8.240 nan 0.000 0.672 272 P HA 0.031 nan 4.420 nan 0.000 0.221 272 P C -0.303 176.599 177.300 -0.663 0.000 1.145 272 P CA 0.628 63.539 63.100 -0.314 0.000 0.795 272 P CB -0.016 31.544 31.700 -0.233 0.000 0.775 273 F N -0.216 119.657 119.950 -0.129 0.000 2.664 273 F HA 0.433 4.960 4.527 0.001 0.000 0.317 273 F C 0.062 175.637 175.800 -0.374 0.000 1.108 273 F CA -0.833 56.942 58.000 -0.376 0.000 0.957 273 F CB 1.468 39.982 39.000 -0.810 0.000 1.365 273 F HN -0.174 nan 8.300 nan 0.000 0.475 274 N N -2.634 115.945 118.700 -0.201 0.000 2.446 274 N HA 0.296 5.037 4.740 0.001 0.000 0.272 274 N C -0.762 174.713 175.510 -0.058 0.000 1.127 274 N CA -0.652 52.357 53.050 -0.068 0.000 0.896 274 N CB 1.598 40.089 38.487 0.007 0.000 1.658 274 N HN 0.358 nan 8.380 nan 0.000 0.483 275 T N -0.001 114.579 114.554 0.044 0.000 2.821 275 T HA -0.187 4.163 4.350 0.001 0.000 0.267 275 T C 1.427 176.150 174.700 0.038 0.000 1.046 275 T CA 1.681 63.821 62.100 0.068 0.000 1.139 275 T CB -0.278 68.618 68.868 0.046 0.000 0.871 275 T HN 0.632 nan 8.240 nan 0.000 0.454 276 Q N 1.221 121.003 119.800 -0.030 0.000 2.077 276 Q HA -0.128 4.213 4.340 0.001 0.000 0.206 276 Q C 2.316 178.368 176.000 0.087 0.000 0.989 276 Q CA 2.109 57.952 55.803 0.068 0.000 0.853 276 Q CB -1.025 27.774 28.738 0.101 0.000 0.907 276 Q HN 0.437 nan 8.270 nan 0.000 0.418 277 T N 0.399 114.989 114.554 0.059 0.000 2.684 277 T HA -0.205 4.146 4.350 0.001 0.000 0.267 277 T C 1.695 176.421 174.700 0.044 0.000 1.036 277 T CA 1.660 63.786 62.100 0.042 0.000 1.148 277 T CB -0.729 68.150 68.868 0.018 0.000 0.863 277 T HN 0.502 nan 8.240 nan 0.000 0.436 278 A N 1.157 124.014 122.820 0.063 0.000 1.883 278 A HA -0.023 4.297 4.320 0.001 0.000 0.217 278 A C 2.333 180.047 177.584 0.216 0.000 1.186 278 A CA 1.337 53.445 52.037 0.117 0.000 0.624 278 A CB -0.916 18.177 19.000 0.156 0.000 0.822 278 A HN 0.485 nan 8.150 nan 0.000 0.444 279 L N -0.635 120.690 121.223 0.169 0.000 2.083 279 L HA -0.191 4.149 4.340 0.001 0.000 0.209 279 L C 2.052 178.982 176.870 0.099 0.000 1.083 279 L CA 1.367 56.291 54.840 0.140 0.000 0.752 279 L CB -0.634 41.474 42.059 0.081 0.000 0.899 279 L HN 0.312 nan 8.230 nan 0.000 0.433 280 D N 0.064 120.506 120.400 0.071 0.000 2.144 280 D HA -0.142 4.499 4.640 0.001 0.000 0.199 280 D C 2.380 178.682 176.300 0.002 0.000 0.984 280 D CA 1.090 55.111 54.000 0.035 0.000 0.834 280 D CB -0.077 40.744 40.800 0.035 0.000 0.955 280 D HN 0.247 nan 8.370 nan 0.000 0.465 281 L N -0.513 120.697 121.223 -0.020 0.000 2.056 281 L HA -0.189 4.151 4.340 0.001 0.000 0.207 281 L C 2.321 179.091 176.870 -0.167 0.000 1.078 281 L CA 0.954 55.726 54.840 -0.112 0.000 0.749 281 L CB -0.390 41.560 42.059 -0.182 0.000 0.901 281 L HN 0.069 nan 8.230 nan 0.000 0.433 282 Y N -0.019 120.196 120.300 -0.141 0.000 2.181 282 Y HA -0.194 4.356 4.550 0.001 0.000 0.288 282 Y C 2.816 178.594 175.900 -0.204 0.000 1.146 282 Y CA 1.318 59.278 58.100 -0.233 0.000 1.164 282 Y CB -0.215 38.065 38.460 -0.300 0.000 0.982 282 Y HN 0.013 nan 8.280 nan 0.000 0.515 283 R N -0.527 119.983 120.500 0.015 0.000 2.066 283 R HA -0.110 4.230 4.340 0.001 0.000 0.232 283 R C 2.481 178.759 176.300 -0.036 0.000 1.131 283 R CA 1.103 57.189 56.100 -0.024 0.000 0.955 283 R CB -0.672 29.618 30.300 -0.017 0.000 0.851 283 R HN 0.302 nan 8.270 nan 0.000 0.432 284 A N 0.776 123.573 122.820 -0.039 0.000 1.972 284 A HA -0.072 4.248 4.320 0.001 0.000 0.219 284 A C 2.258 179.808 177.584 -0.058 0.000 1.169 284 A CA 1.642 53.653 52.037 -0.044 0.000 0.635 284 A CB -0.834 18.139 19.000 -0.044 0.000 0.810 284 A HN 0.469 nan 8.150 nan 0.000 0.446 285 G N -1.946 106.804 108.800 -0.083 0.000 2.598 285 G HA2 0.301 4.262 3.960 0.001 0.000 0.215 285 G HA3 0.301 4.262 3.960 0.001 0.000 0.215 285 G C 1.169 176.029 174.900 -0.067 0.000 1.131 285 G CA 0.753 45.796 45.100 -0.095 0.000 0.785 285 G HN 1.679 nan 8.290 nan 0.000 0.539 286 G N -1.689 107.078 108.800 -0.056 0.000 2.184 286 G HA2 -0.212 3.749 3.960 0.001 0.000 0.206 286 G HA3 -0.212 3.749 3.960 0.001 0.000 0.206 286 G C 0.181 175.060 174.900 -0.035 0.000 0.995 286 G CA -0.009 45.070 45.100 -0.034 0.000 0.651 286 G HN 0.653 nan 8.290 nan 0.000 0.511 287 V N 2.478 122.343 119.914 -0.082 0.000 2.488 287 V HA 0.403 4.523 4.120 0.001 0.000 0.277 287 V C -1.401 174.638 176.094 -0.092 0.000 1.046 287 V CA -1.199 61.025 62.300 -0.128 0.000 0.986 287 V CB 1.194 32.785 31.823 -0.387 0.000 0.989 287 V HN 0.139 nan 8.190 nan 0.000 0.475 288 P HA 0.143 nan 4.420 nan 0.000 0.268 288 P C 0.584 177.855 177.300 -0.048 0.000 1.205 288 P CA 0.010 63.096 63.100 -0.023 0.000 0.771 288 P CB 0.844 32.555 31.700 0.018 0.000 0.858 289 A N 3.955 126.747 122.820 -0.047 0.000 1.908 289 A HA -0.231 4.090 4.320 0.001 0.000 0.218 289 A C 1.602 179.162 177.584 -0.040 0.000 1.181 289 A CA 2.085 54.086 52.037 -0.060 0.000 0.627 289 A CB -1.435 17.532 19.000 -0.055 0.000 0.818 289 A HN 0.721 nan 8.150 nan 0.000 0.445 290 N N -0.566 118.123 118.700 -0.018 0.000 2.571 290 N HA -0.053 4.687 4.740 0.001 0.000 0.189 290 N C 0.759 176.283 175.510 0.024 0.000 1.154 290 N CA 1.020 54.065 53.050 -0.007 0.000 0.907 290 N CB -0.227 38.246 38.487 -0.023 0.000 0.977 290 N HN 0.542 nan 8.380 nan 0.000 0.449 291 K N -0.137 120.297 120.400 0.057 0.000 2.374 291 K HA 0.298 4.619 4.320 0.001 0.000 0.202 291 K C -0.254 176.471 176.600 0.208 0.000 1.040 291 K CA -0.072 56.322 56.287 0.180 0.000 1.085 291 K CB 0.787 33.444 32.500 0.261 0.000 0.873 291 K HN 0.241 nan 8.250 nan 0.000 0.539 292 I N 2.129 122.720 120.570 0.035 0.000 2.330 292 I HA 0.171 4.341 4.170 0.001 0.000 0.289 292 I C -0.391 175.714 176.117 -0.019 0.000 1.001 292 I CA -0.954 60.328 61.300 -0.031 0.000 1.193 292 I CB 1.630 39.506 38.000 -0.207 0.000 1.345 292 I HN -0.298 nan 8.210 nan 0.000 0.461 293 V N 7.068 126.996 119.914 0.024 0.000 2.407 293 V HA 0.186 4.307 4.120 0.001 0.000 0.278 293 V C 0.073 176.139 176.094 -0.047 0.000 1.037 293 V CA -0.671 61.606 62.300 -0.038 0.000 0.900 293 V CB 1.674 33.467 31.823 -0.051 0.000 0.983 293 V HN 0.444 nan 8.190 nan 0.000 0.459 294 L N 5.865 127.036 121.223 -0.087 0.000 2.407 294 L HA 0.533 4.873 4.340 0.001 0.000 0.282 294 L C 0.896 177.694 176.870 -0.120 0.000 1.110 294 L CA 0.587 55.379 54.840 -0.081 0.000 0.863 294 L CB 0.189 42.219 42.059 -0.048 0.000 1.207 294 L HN 0.728 nan 8.230 nan 0.000 0.454 295 G N 5.918 114.693 108.800 -0.041 0.000 2.442 295 G HA2 0.475 4.436 3.960 0.001 0.000 0.249 295 G HA3 0.475 4.436 3.960 0.001 0.000 0.249 295 G C -0.546 174.438 174.900 0.141 0.000 1.263 295 G CA -0.546 44.608 45.100 0.090 0.000 0.846 295 G HN 0.621 nan 8.290 nan 0.000 0.555 296 M N 3.148 122.841 119.600 0.155 0.000 2.446 296 M HA 0.334 4.814 4.480 0.001 0.000 0.294 296 M C -2.551 173.857 176.300 0.179 0.000 1.158 296 M CA -1.857 53.524 55.300 0.136 0.000 0.899 296 M CB 3.578 36.135 32.600 -0.072 0.000 1.687 296 M HN 0.297 nan 8.290 nan 0.000 0.455 297 P HA 0.252 nan 4.420 nan 0.000 0.284 297 P C -0.801 176.423 177.300 -0.127 0.000 1.253 297 P CA -0.269 62.645 63.100 -0.310 0.000 0.800 297 P CB 0.975 32.179 31.700 -0.826 0.000 0.961 298 L N 3.797 125.045 121.223 0.042 0.000 3.094 298 L HA 0.285 4.625 4.340 0.001 0.000 0.254 298 L C -0.235 176.796 176.870 0.270 0.000 1.298 298 L CA -0.369 54.555 54.840 0.140 0.000 1.050 298 L CB -0.623 41.538 42.059 0.171 0.000 1.420 298 L HN 0.490 nan 8.230 nan 0.000 0.548 299 Y N -3.098 117.297 120.300 0.159 0.000 2.725 299 Y HA 0.839 5.390 4.550 0.001 0.000 0.333 299 Y C -0.296 175.747 175.900 0.237 0.000 1.242 299 Y CA -1.421 56.789 58.100 0.183 0.000 1.059 299 Y CB 0.871 39.400 38.460 0.115 0.000 1.306 299 Y HN -0.140 nan 8.280 nan 0.000 0.454 300 G N 0.875 109.911 108.800 0.394 0.000 2.519 300 G HA2 0.649 4.610 3.960 0.001 0.000 0.307 300 G HA3 0.649 4.610 3.960 0.001 0.000 0.307 300 G C -1.622 173.527 174.900 0.414 0.000 1.266 300 G CA -1.443 43.874 45.100 0.363 0.000 0.970 300 G HN 0.530 nan 8.290 nan 0.000 0.481 301 R N 0.893 121.566 120.500 0.289 0.000 2.295 301 R HA 0.467 4.808 4.340 0.001 0.000 0.324 301 R C 0.001 176.235 176.300 -0.111 0.000 0.968 301 R CA -0.377 55.782 56.100 0.099 0.000 0.837 301 R CB 1.612 31.946 30.300 0.057 0.000 1.133 301 R HN 0.696 nan 8.270 nan 0.000 0.450 302 S N 2.208 117.777 115.700 -0.219 0.000 2.651 302 S HA 0.744 5.214 4.470 0.001 0.000 0.291 302 S C -0.458 173.617 174.600 -0.875 0.000 1.141 302 S CA -0.627 57.331 58.200 -0.402 0.000 1.027 302 S CB 1.151 64.260 63.200 -0.152 0.000 1.043 302 S HN 0.369 nan 8.310 nan 0.000 0.530 303 F N -0.093 119.607 119.950 -0.415 0.000 2.573 303 F HA 0.701 5.228 4.527 0.001 0.000 0.316 303 F C 0.282 176.000 175.800 -0.138 0.000 1.148 303 F CA -0.802 57.012 58.000 -0.310 0.000 0.940 303 F CB 1.869 40.581 39.000 -0.481 0.000 1.214 303 F HN 0.936 nan 8.300 nan 0.000 0.448 304 A N 2.153 125.187 122.820 0.357 0.000 2.294 304 A HA 0.610 4.931 4.320 0.001 0.000 0.330 304 A C 0.229 178.045 177.584 0.387 0.000 1.133 304 A CA -0.756 51.567 52.037 0.476 0.000 0.836 304 A CB 0.330 19.640 19.000 0.517 0.000 1.190 304 A HN 0.880 nan 8.150 nan 0.000 0.492 305 N N -0.064 118.828 118.700 0.321 0.000 2.714 305 N HA -0.141 4.599 4.740 0.001 0.000 0.253 305 N C -0.299 175.352 175.510 0.234 0.000 1.024 305 N CA 1.560 54.750 53.050 0.233 0.000 0.726 305 N CB -1.113 37.482 38.487 0.179 0.000 0.908 305 N HN 0.816 nan 8.380 nan 0.000 0.542 306 T N -1.145 113.568 114.554 0.265 0.000 2.893 306 T HA 0.292 4.643 4.350 0.001 0.000 0.291 306 T C 0.640 175.477 174.700 0.229 0.000 1.028 306 T CA -0.662 61.567 62.100 0.215 0.000 0.995 306 T CB 1.283 70.258 68.868 0.179 0.000 1.051 306 T HN -0.048 nan 8.240 nan 0.000 0.470 307 D N 2.107 122.569 120.400 0.103 0.000 2.277 307 D HA 0.258 4.899 4.640 0.001 0.000 0.208 307 D C 1.076 177.261 176.300 -0.193 0.000 0.962 307 D CA 1.056 55.089 54.000 0.054 0.000 0.865 307 D CB 0.310 41.111 40.800 0.002 0.000 0.939 307 D HN 0.837 nan 8.370 nan 0.000 0.510 308 G N -0.391 108.261 108.800 -0.247 0.000 2.333 308 G HA2 0.184 4.145 3.960 0.001 0.000 0.288 308 G HA3 0.184 4.145 3.960 0.001 0.000 0.288 308 G C -3.012 171.626 174.900 -0.437 0.000 1.286 308 G CA -1.006 43.808 45.100 -0.476 0.000 0.865 308 G HN -0.249 nan 8.290 nan 0.000 0.506 309 P HA 0.371 nan 4.420 nan 0.000 0.268 309 P C 0.827 177.877 177.300 -0.416 0.000 1.204 309 P CA 1.984 64.707 63.100 -0.627 0.000 0.768 309 P CB 0.898 32.155 31.700 -0.739 0.000 0.842 310 G N 1.014 109.566 108.800 -0.414 0.000 2.221 310 G HA2 -0.211 3.750 3.960 0.001 0.000 0.265 310 G HA3 -0.211 3.750 3.960 0.001 0.000 0.265 310 G C 0.009 174.795 174.900 -0.189 0.000 1.041 310 G CA -0.038 44.905 45.100 -0.261 0.000 0.807 310 G HN 0.477 nan 8.290 nan 0.000 0.502 311 K N -0.668 119.613 120.400 -0.198 0.000 2.395 311 K HA 0.574 4.894 4.320 0.001 0.000 0.245 311 K C -2.741 173.848 176.600 -0.018 0.000 1.017 311 K CA -2.212 54.014 56.287 -0.102 0.000 0.852 311 K CB 1.679 34.118 32.500 -0.102 0.000 1.311 311 K HN -0.081 nan 8.250 nan 0.000 0.452 312 P HA 0.075 nan 4.420 nan 0.000 0.269 312 P C -1.110 176.278 177.300 0.147 0.000 1.209 312 P CA 0.237 63.368 63.100 0.052 0.000 0.776 312 P CB 0.178 31.880 31.700 0.002 0.000 0.876 313 Y N -0.137 120.175 120.300 0.020 0.000 2.677 313 Y HA 0.742 5.292 4.550 0.001 0.000 0.334 313 Y C -1.297 174.660 175.900 0.095 0.000 1.154 313 Y CA -1.525 56.622 58.100 0.079 0.000 1.070 313 Y CB 1.297 39.839 38.460 0.138 0.000 1.294 313 Y HN 0.178 nan 8.280 nan 0.000 0.475 314 N N 0.788 119.560 118.700 0.121 0.000 2.581 314 N HA 0.531 5.272 4.740 0.001 0.000 0.279 314 N C -0.558 175.064 175.510 0.186 0.000 1.124 314 N CA 0.700 53.758 53.050 0.014 0.000 0.833 314 N CB 1.455 39.958 38.487 0.027 0.000 1.338 314 N HN 1.490 nan 8.380 nan 0.000 0.533 315 G N 0.510 109.433 108.800 0.205 0.000 2.756 315 G HA2 -0.113 3.848 3.960 0.001 0.000 0.678 315 G HA3 -0.113 3.848 3.960 0.001 0.000 0.678 315 G C 0.167 175.289 174.900 0.370 0.000 1.349 315 G CA -0.234 45.017 45.100 0.252 0.000 0.847 315 G HN 1.310 nan 8.290 nan 0.000 0.548 316 V N -2.093 117.980 119.914 0.265 0.000 3.330 316 V HA 0.695 4.816 4.120 0.001 0.000 0.309 316 V C 1.608 177.930 176.094 0.381 0.000 1.481 316 V CA 1.079 63.499 62.300 0.201 0.000 1.068 316 V CB -0.120 31.706 31.823 0.005 0.000 0.935 316 V HN 3.003 nan 8.190 nan 0.000 0.453 317 G N 1.204 110.235 108.800 0.384 0.000 2.752 317 G HA2 -0.220 3.741 3.960 0.001 0.000 0.234 317 G HA3 -0.220 3.741 3.960 0.001 0.000 0.234 317 G C -0.261 174.778 174.900 0.231 0.000 1.367 317 G CA 0.429 45.755 45.100 0.377 0.000 0.879 317 G HN 0.662 nan 8.290 nan 0.000 0.563 318 Q N -0.559 119.346 119.800 0.176 0.000 2.455 318 Q HA 0.551 4.891 4.340 0.001 0.000 0.184 318 Q C 0.981 176.614 176.000 -0.613 0.000 1.145 318 Q CA 0.270 56.006 55.803 -0.112 0.000 1.123 318 Q CB 0.206 28.892 28.738 -0.087 0.000 2.291 318 Q HN 1.609 nan 8.270 nan 0.000 0.584 319 G N -1.368 106.746 108.800 -1.144 0.000 2.489 319 G HA2 0.222 4.182 3.960 0.001 0.000 0.305 319 G HA3 0.222 4.182 3.960 0.001 0.000 0.305 319 G C -0.303 173.822 174.900 -1.292 0.000 1.311 319 G CA -0.227 43.709 45.100 -1.939 0.000 0.813 319 G HN 0.377 nan 8.290 nan 0.000 0.480 320 S N -1.159 113.929 115.700 -1.019 0.000 2.348 320 S HA 0.042 4.513 4.470 0.001 0.000 0.219 320 S C 1.306 175.115 174.600 -1.319 0.000 1.033 320 S CA 1.644 59.201 58.200 -1.071 0.000 0.974 320 S CB -0.129 62.493 63.200 -0.963 0.000 0.868 320 S HN 0.585 nan 8.310 nan 0.000 0.459 321 W N 1.539 122.729 121.300 -0.184 0.000 2.592 321 W HA 0.363 5.024 4.660 0.001 0.000 0.306 321 W C -0.060 176.375 176.519 -0.140 0.000 0.991 321 W CA -0.452 56.822 57.345 -0.119 0.000 1.430 321 W CB 0.743 30.168 29.460 -0.059 0.000 1.017 321 W HN 0.097 nan 8.180 nan 0.000 0.557 322 E N 0.623 120.774 120.200 -0.082 0.000 2.372 322 E HA 0.208 4.558 4.350 0.001 0.000 0.279 322 E C -1.008 175.457 176.600 -0.225 0.000 0.946 322 E CA -0.800 55.537 56.400 -0.106 0.000 0.769 322 E CB 0.505 30.174 29.700 -0.051 0.000 1.230 322 E HN -0.257 nan 8.360 nan 0.000 0.442 323 N N 0.417 119.006 118.700 -0.184 0.000 2.454 323 N HA 0.254 4.994 4.740 0.001 0.000 0.254 323 N C 1.198 176.601 175.510 -0.180 0.000 1.228 323 N CA 1.867 54.792 53.050 -0.209 0.000 0.900 323 N CB 0.642 39.069 38.487 -0.100 0.000 1.089 323 N HN 0.914 nan 8.380 nan 0.000 0.449 324 G N -0.290 108.387 108.800 -0.204 0.000 2.199 324 G HA2 -0.248 3.713 3.960 0.001 0.000 0.254 324 G HA3 -0.248 3.713 3.960 0.001 0.000 0.254 324 G C -0.310 174.512 174.900 -0.130 0.000 0.982 324 G CA 0.321 45.359 45.100 -0.105 0.000 0.632 324 G HN 0.506 nan 8.290 nan 0.000 0.529 325 V N 0.007 119.741 119.914 -0.300 0.000 2.483 325 V HA 0.737 4.858 4.120 0.001 0.000 0.297 325 V C -0.619 175.285 176.094 -0.316 0.000 1.027 325 V CA -0.826 61.392 62.300 -0.138 0.000 0.855 325 V CB 1.260 33.026 31.823 -0.095 0.000 0.995 325 V HN 0.311 nan 8.190 nan 0.000 0.424 326 W N 1.498 122.844 121.300 0.078 0.000 2.702 326 W HA 0.555 5.216 4.660 0.001 0.000 0.331 326 W C -0.149 176.416 176.519 0.078 0.000 1.049 326 W CA -0.705 56.651 57.345 0.018 0.000 1.230 326 W CB 0.923 30.375 29.460 -0.014 0.000 1.408 326 W HN 0.425 nan 8.180 nan 0.000 0.492 327 D N 1.419 121.973 120.400 0.256 0.000 2.488 327 D HA -0.141 4.499 4.640 0.001 0.000 0.238 327 D C 0.869 177.279 176.300 0.183 0.000 1.138 327 D CA 0.250 54.393 54.000 0.239 0.000 0.873 327 D CB 0.492 41.414 40.800 0.202 0.000 1.183 327 D HN 0.463 nan 8.370 nan 0.000 0.458 328 Y N 3.579 123.928 120.300 0.082 0.000 2.224 328 Y HA -0.237 4.314 4.550 0.001 0.000 0.289 328 Y C 1.900 177.782 175.900 -0.030 0.000 1.146 328 Y CA 1.816 59.913 58.100 -0.005 0.000 1.182 328 Y CB -0.003 38.492 38.460 0.058 0.000 0.983 328 Y HN 0.429 nan 8.280 nan 0.000 0.524 329 K N -0.087 120.169 120.400 -0.239 0.000 2.515 329 K HA 0.091 4.412 4.320 0.001 0.000 0.196 329 K C 1.563 178.025 176.600 -0.229 0.000 1.038 329 K CA 1.075 57.166 56.287 -0.326 0.000 0.967 329 K CB -0.306 32.119 32.500 -0.125 0.000 0.780 329 K HN 0.277 nan 8.250 nan 0.000 0.483 330 A N 1.144 123.870 122.820 -0.156 0.000 2.308 330 A HA 0.301 4.622 4.320 0.001 0.000 0.217 330 A C 0.393 177.859 177.584 -0.197 0.000 1.216 330 A CA -0.406 51.563 52.037 -0.113 0.000 0.864 330 A CB 0.059 19.062 19.000 0.005 0.000 0.902 330 A HN 0.189 nan 8.150 nan 0.000 0.499 331 L N 0.899 121.938 121.223 -0.306 0.000 2.330 331 L HA 0.457 4.798 4.340 0.001 0.000 0.271 331 L C -2.356 174.375 176.870 -0.232 0.000 1.013 331 L CA -2.433 52.184 54.840 -0.372 0.000 0.816 331 L CB 1.929 43.513 42.059 -0.791 0.000 1.287 331 L HN 0.014 nan 8.230 nan 0.000 0.435 332 P HA 0.183 nan 4.420 nan 0.000 0.276 332 P C -1.454 175.770 177.300 -0.128 0.000 1.252 332 P CA -0.617 62.437 63.100 -0.076 0.000 0.802 332 P CB 0.891 32.632 31.700 0.068 0.000 1.035 333 Q N 0.106 119.814 119.800 -0.153 0.000 2.312 333 Q HA 0.496 4.836 4.340 0.001 0.000 0.236 333 Q C 0.229 176.163 176.000 -0.111 0.000 0.965 333 Q CA -0.778 54.923 55.803 -0.169 0.000 0.894 333 Q CB 0.644 29.228 28.738 -0.256 0.000 1.225 333 Q HN 0.527 nan 8.270 nan 0.000 0.478 334 A N 0.781 123.539 122.820 -0.104 0.000 2.565 334 A HA 0.331 4.651 4.320 0.001 0.000 0.237 334 A C 1.227 178.766 177.584 -0.075 0.000 1.053 334 A CA 0.874 52.864 52.037 -0.078 0.000 0.755 334 A CB -0.777 18.180 19.000 -0.072 0.000 0.980 334 A HN 1.031 nan 8.150 nan 0.000 0.506 335 G N 0.413 109.179 108.800 -0.056 0.000 2.199 335 G HA2 0.151 4.111 3.960 0.001 0.000 0.254 335 G HA3 0.151 4.111 3.960 0.001 0.000 0.254 335 G C 0.519 175.392 174.900 -0.044 0.000 0.982 335 G CA 0.661 45.731 45.100 -0.050 0.000 0.632 335 G HN 2.264 nan 8.290 nan 0.000 0.529 336 A N -0.311 122.485 122.820 -0.040 0.000 2.306 336 A HA 0.855 5.176 4.320 0.001 0.000 0.330 336 A C 0.190 177.760 177.584 -0.024 0.000 1.146 336 A CA 0.597 52.623 52.037 -0.018 0.000 0.827 336 A CB 1.228 20.233 19.000 0.008 0.000 1.178 336 A HN 0.670 nan 8.150 nan 0.000 0.490 337 T N 1.836 116.369 114.554 -0.034 0.000 2.829 337 T HA 0.394 4.744 4.350 0.001 0.000 0.280 337 T C -0.471 174.037 174.700 -0.321 0.000 0.999 337 T CA -0.401 61.606 62.100 -0.155 0.000 0.983 337 T CB 1.096 69.864 68.868 -0.166 0.000 0.968 337 T HN 0.680 nan 8.240 nan 0.000 0.446 338 E N 2.335 122.336 120.200 -0.332 0.000 2.301 338 E HA 0.270 4.620 4.350 0.001 0.000 0.275 338 E C -0.486 175.721 176.600 -0.655 0.000 1.030 338 E CA -0.642 55.537 56.400 -0.367 0.000 0.852 338 E CB 0.720 30.321 29.700 -0.165 0.000 1.060 338 E HN 0.526 nan 8.360 nan 0.000 0.401 339 H N 0.655 119.454 119.070 -0.451 0.000 2.600 339 H HA 0.390 4.946 4.556 0.001 0.000 0.357 339 H C -0.877 174.193 175.328 -0.430 0.000 1.106 339 H CA -0.659 55.080 56.048 -0.514 0.000 1.193 339 H CB 1.702 30.931 29.762 -0.887 0.000 1.594 339 H HN 0.160 nan 8.280 nan 0.000 0.526 340 V N 4.300 124.159 119.914 -0.092 0.000 2.540 340 V HA 0.277 4.397 4.120 0.001 0.000 0.302 340 V C 0.086 176.178 176.094 -0.003 0.000 1.035 340 V CA -0.705 61.561 62.300 -0.058 0.000 0.873 340 V CB 2.153 33.945 31.823 -0.051 0.000 0.992 340 V HN 0.516 nan 8.190 nan 0.000 0.428 341 L N 7.241 128.467 121.223 0.005 0.000 2.435 341 L HA 0.345 4.685 4.340 0.001 0.000 0.253 341 L C -1.217 175.640 176.870 -0.021 0.000 1.087 341 L CA -1.413 53.428 54.840 0.003 0.000 0.950 341 L CB 1.740 43.796 42.059 -0.004 0.000 1.304 341 L HN 0.468 nan 8.230 nan 0.000 0.453 342 P HA -0.207 nan 4.420 nan 0.000 0.216 342 P C 0.511 177.821 177.300 0.018 0.000 1.150 342 P CA 1.309 64.409 63.100 0.001 0.000 0.843 342 P CB 0.415 32.117 31.700 0.004 0.000 0.787 343 D N -0.186 120.218 120.400 0.007 0.000 2.378 343 D HA -0.022 4.619 4.640 0.001 0.000 0.227 343 D C 1.648 177.992 176.300 0.073 0.000 1.012 343 D CA 0.672 54.675 54.000 0.005 0.000 0.905 343 D CB -0.187 40.588 40.800 -0.041 0.000 0.895 343 D HN 0.455 nan 8.370 nan 0.000 0.532 344 I N -4.523 116.088 120.570 0.069 0.000 4.338 344 I HA 0.239 4.410 4.170 0.001 0.000 0.329 344 I C 0.010 176.128 176.117 0.003 0.000 1.378 344 I CA -0.332 61.027 61.300 0.098 0.000 1.170 344 I CB 0.052 38.043 38.000 -0.015 0.000 1.206 344 I HN -0.280 nan 8.210 nan 0.000 0.432 345 M N 1.796 121.394 119.600 -0.003 0.000 2.303 345 M HA -0.194 4.287 4.480 0.001 0.000 0.189 345 M C -0.119 176.125 176.300 -0.094 0.000 0.688 345 M CA 0.884 56.149 55.300 -0.059 0.000 0.479 345 M CB -1.563 30.965 32.600 -0.120 0.000 1.094 345 M HN 0.693 nan 8.290 nan 0.000 0.907 346 A N 0.513 123.268 122.820 -0.109 0.000 2.556 346 A HA 0.962 5.283 4.320 0.001 0.000 0.294 346 A C -0.104 177.439 177.584 -0.068 0.000 1.091 346 A CA 0.118 52.081 52.037 -0.124 0.000 0.704 346 A CB 1.905 20.715 19.000 -0.316 0.000 1.300 346 A HN 0.707 nan 8.150 nan 0.000 0.406 347 S N -0.390 115.294 115.700 -0.027 0.000 2.588 347 S HA 0.917 5.387 4.470 0.001 0.000 0.275 347 S C -0.991 173.616 174.600 0.011 0.000 1.130 347 S CA -0.533 57.628 58.200 -0.065 0.000 0.855 347 S CB 1.401 64.475 63.200 -0.209 0.000 1.116 347 S HN 1.991 nan 8.310 nan 0.000 0.472 348 Y N -1.514 118.713 120.300 -0.123 0.000 2.624 348 Y HA 0.792 5.342 4.550 0.001 0.000 0.334 348 Y C -0.789 175.139 175.900 0.047 0.000 1.155 348 Y CA -0.918 57.145 58.100 -0.062 0.000 1.046 348 Y CB 0.674 39.209 38.460 0.124 0.000 1.316 348 Y HN 0.944 nan 8.280 nan 0.000 0.457 349 S N 1.492 117.383 115.700 0.318 0.000 2.565 349 S HA 0.756 5.226 4.470 0.001 0.000 0.290 349 S C -1.617 173.257 174.600 0.457 0.000 1.150 349 S CA -0.532 57.836 58.200 0.280 0.000 1.058 349 S CB 1.873 65.294 63.200 0.368 0.000 1.032 349 S HN 0.904 nan 8.310 nan 0.000 0.510 350 Y N 0.864 121.296 120.300 0.220 0.000 2.470 350 Y HA 0.484 5.034 4.550 0.001 0.000 0.341 350 Y C -1.760 174.253 175.900 0.189 0.000 1.021 350 Y CA -0.977 57.291 58.100 0.279 0.000 1.025 350 Y CB 2.007 40.731 38.460 0.440 0.000 1.266 350 Y HN 0.851 nan 8.280 nan 0.000 0.448 351 D N 4.380 124.474 120.400 -0.510 0.000 2.461 351 D HA 0.412 5.052 4.640 0.001 0.000 0.240 351 D C 0.391 176.335 176.300 -0.595 0.000 1.094 351 D CA 0.257 54.051 54.000 -0.345 0.000 0.868 351 D CB 1.820 42.532 40.800 -0.147 0.000 1.062 351 D HN 0.809 nan 8.370 nan 0.000 0.530 352 A N 2.895 125.511 122.820 -0.340 0.000 1.972 352 A HA -0.182 4.139 4.320 0.001 0.000 0.219 352 A C 2.108 179.654 177.584 -0.062 0.000 1.169 352 A CA 2.295 54.261 52.037 -0.118 0.000 0.635 352 A CB -0.753 18.323 19.000 0.127 0.000 0.810 352 A HN 0.660 nan 8.150 nan 0.000 0.446 353 T N -0.128 114.389 114.554 -0.062 0.000 2.720 353 T HA -0.203 4.147 4.350 0.001 0.000 0.268 353 T C 1.189 175.871 174.700 -0.029 0.000 1.037 353 T CA 1.740 63.822 62.100 -0.030 0.000 1.144 353 T CB -0.595 68.254 68.868 -0.033 0.000 0.864 353 T HN 0.655 nan 8.240 nan 0.000 0.444 354 N N 0.207 118.874 118.700 -0.055 0.000 2.187 354 N HA 0.160 4.901 4.740 0.001 0.000 0.212 354 N C -0.042 175.484 175.510 0.028 0.000 1.152 354 N CA -0.385 52.654 53.050 -0.017 0.000 0.872 354 N CB -0.131 38.330 38.487 -0.044 0.000 1.025 354 N HN 0.520 nan 8.380 nan 0.000 0.514 355 K N -0.221 120.149 120.400 -0.050 0.000 3.077 355 K HA -0.219 4.102 4.320 0.001 0.000 0.264 355 K C -1.156 175.531 176.600 0.145 0.000 1.008 355 K CA 0.385 56.678 56.287 0.011 0.000 0.740 355 K CB -1.871 30.738 32.500 0.182 0.000 1.273 355 K HN 0.288 nan 8.250 nan 0.000 0.477 356 F N 1.555 121.407 119.950 -0.164 0.000 2.404 356 F HA 0.399 4.927 4.527 0.001 0.000 0.354 356 F C 0.000 175.845 175.800 0.075 0.000 1.122 356 F CA -1.378 56.617 58.000 -0.008 0.000 1.080 356 F CB 0.902 39.867 39.000 -0.058 0.000 1.131 356 F HN 0.004 nan 8.300 nan 0.000 0.471 357 L N 7.968 129.128 121.223 -0.105 0.000 2.346 357 L HA 0.622 4.963 4.340 0.001 0.000 0.276 357 L C -1.249 175.577 176.870 -0.074 0.000 1.006 357 L CA -0.639 54.280 54.840 0.132 0.000 0.817 357 L CB 1.575 43.773 42.059 0.231 0.000 1.272 357 L HN 0.562 nan 8.230 nan 0.000 0.421 358 I N 3.201 123.854 120.570 0.139 0.000 2.499 358 I HA 0.208 4.379 4.170 0.001 0.000 0.288 358 I C -0.139 176.228 176.117 0.418 0.000 1.048 358 I CA -0.459 60.952 61.300 0.186 0.000 1.062 358 I CB 2.146 40.220 38.000 0.123 0.000 1.238 358 I HN 0.566 nan 8.210 nan 0.000 0.426 359 S N 7.012 122.936 115.700 0.373 0.000 2.410 359 S HA 0.644 5.115 4.470 0.001 0.000 0.304 359 S C -0.993 173.825 174.600 0.364 0.000 1.095 359 S CA -0.260 58.147 58.200 0.345 0.000 1.089 359 S CB -0.018 63.363 63.200 0.302 0.000 0.968 359 S HN 0.489 nan 8.310 nan 0.000 0.480 360 Y N 0.893 121.285 120.300 0.154 0.000 2.656 360 Y HA 0.646 5.196 4.550 0.001 0.000 0.334 360 Y C -1.326 174.606 175.900 0.053 0.000 1.179 360 Y CA -1.555 56.586 58.100 0.069 0.000 1.050 360 Y CB 0.345 38.877 38.460 0.120 0.000 1.308 360 Y HN 0.278 nan 8.280 nan 0.000 0.456 361 D N 2.192 122.596 120.400 0.006 0.000 2.210 361 D HA 0.231 4.872 4.640 0.001 0.000 0.249 361 D C -0.552 175.698 176.300 -0.084 0.000 1.078 361 D CA -0.121 53.817 54.000 -0.104 0.000 0.875 361 D CB 1.150 41.901 40.800 -0.082 0.000 1.175 361 D HN 0.703 nan 8.370 nan 0.000 0.440 362 N N 1.124 119.771 118.700 -0.089 0.000 2.563 362 N HA 0.379 5.119 4.740 0.001 0.000 0.288 362 N C -2.356 173.164 175.510 0.017 0.000 1.246 362 N CA -1.712 51.374 53.050 0.060 0.000 0.946 362 N CB -0.111 38.413 38.487 0.062 0.000 1.213 362 N HN -0.116 nan 8.380 nan 0.000 0.578 363 P HA -0.207 nan 4.420 nan 0.000 0.216 363 P C 1.320 178.641 177.300 0.035 0.000 1.150 363 P CA 1.735 64.872 63.100 0.062 0.000 0.843 363 P CB 0.226 31.983 31.700 0.094 0.000 0.787 364 Q N -0.376 119.438 119.800 0.022 0.000 2.084 364 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 364 Q C 1.899 177.901 176.000 0.003 0.000 0.978 364 Q CA 1.512 57.321 55.803 0.011 0.000 0.844 364 Q CB -0.432 28.304 28.738 -0.002 0.000 0.898 364 Q HN 0.043 nan 8.270 nan 0.000 0.426 365 V N 0.882 120.787 119.914 -0.016 0.000 2.427 365 V HA -0.246 3.874 4.120 0.001 0.000 0.248 365 V C 2.313 178.406 176.094 -0.003 0.000 1.051 365 V CA 1.623 63.909 62.300 -0.025 0.000 1.048 365 V CB -0.933 30.857 31.823 -0.055 0.000 0.666 365 V HN 0.485 nan 8.190 nan 0.000 0.456 366 A N 0.284 123.112 122.820 0.013 0.000 1.902 366 A HA -0.226 4.095 4.320 0.001 0.000 0.217 366 A C 2.124 179.745 177.584 0.062 0.000 1.181 366 A CA 1.929 54.000 52.037 0.057 0.000 0.623 366 A CB -0.626 18.419 19.000 0.075 0.000 0.818 366 A HN 0.580 nan 8.150 nan 0.000 0.443 367 N N 0.126 118.854 118.700 0.048 0.000 2.120 367 N HA -0.105 4.635 4.740 0.001 0.000 0.188 367 N C 1.744 177.282 175.510 0.046 0.000 1.024 367 N CA 1.460 54.538 53.050 0.047 0.000 0.852 367 N CB -0.412 38.098 38.487 0.038 0.000 1.003 367 N HN 0.510 nan 8.380 nan 0.000 0.424 368 L N 1.280 122.525 121.223 0.037 0.000 2.046 368 L HA -0.134 4.206 4.340 0.001 0.000 0.208 368 L C 2.195 179.102 176.870 0.061 0.000 1.077 368 L CA 1.215 56.081 54.840 0.044 0.000 0.747 368 L CB -0.281 41.791 42.059 0.021 0.000 0.896 368 L HN 0.095 nan 8.230 nan 0.000 0.432 369 K N -0.588 119.833 120.400 0.036 0.000 2.283 369 K HA -0.068 4.253 4.320 0.001 0.000 0.202 369 K C 2.226 178.882 176.600 0.094 0.000 1.048 369 K CA 1.063 57.383 56.287 0.054 0.000 0.948 369 K CB 0.007 32.510 32.500 0.005 0.000 0.742 369 K HN 0.186 nan 8.250 nan 0.000 0.458 370 S N 0.314 116.049 115.700 0.059 0.000 2.371 370 S HA -0.064 4.407 4.470 0.001 0.000 0.224 370 S C 2.084 176.690 174.600 0.009 0.000 1.029 370 S CA 1.179 59.387 58.200 0.015 0.000 0.978 370 S CB -0.216 62.998 63.200 0.024 0.000 0.833 370 S HN 0.547 nan 8.310 nan 0.000 0.466 371 G N 0.043 108.877 108.800 0.056 0.000 2.432 371 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 371 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 371 G C 1.251 176.214 174.900 0.105 0.000 1.135 371 G CA 0.680 45.820 45.100 0.067 0.000 0.767 371 G HN 0.521 nan 8.290 nan 0.000 0.550 372 Y N 1.157 121.454 120.300 -0.004 0.000 2.163 372 Y HA -0.017 4.534 4.550 0.001 0.000 0.288 372 Y C 2.570 178.460 175.900 -0.017 0.000 1.136 372 Y CA 1.124 59.223 58.100 -0.001 0.000 1.147 372 Y CB -0.212 38.231 38.460 -0.029 0.000 0.987 372 Y HN 0.173 nan 8.280 nan 0.000 0.509 373 I N 0.218 120.779 120.570 -0.015 0.000 2.163 373 I HA -0.361 3.810 4.170 0.001 0.000 0.243 373 I C 2.360 178.423 176.117 -0.090 0.000 1.085 373 I CA 1.715 62.945 61.300 -0.116 0.000 1.347 373 I CB -0.364 37.551 38.000 -0.141 0.000 1.044 373 I HN 0.183 nan 8.210 nan 0.000 0.408 374 K N 0.458 120.813 120.400 -0.075 0.000 2.057 374 K HA -0.134 4.186 4.320 0.001 0.000 0.206 374 K C 2.318 178.939 176.600 0.035 0.000 1.050 374 K CA 1.813 58.124 56.287 0.040 0.000 0.935 374 K CB -0.294 32.224 32.500 0.029 0.000 0.715 374 K HN 0.415 nan 8.250 nan 0.000 0.439 375 S N 1.065 116.755 115.700 -0.018 0.000 2.399 375 S HA -0.111 4.359 4.470 0.001 0.000 0.231 375 S C 1.827 176.381 174.600 -0.077 0.000 1.022 375 S CA 0.956 59.141 58.200 -0.025 0.000 0.983 375 S CB -0.177 63.024 63.200 0.001 0.000 0.803 375 S HN 0.081 nan 8.310 nan 0.000 0.480 376 L N 1.365 122.482 121.223 -0.178 0.000 2.567 376 L HA 0.421 4.761 4.340 0.001 0.000 0.225 376 L C 1.676 178.490 176.870 -0.094 0.000 1.119 376 L CA 0.849 55.574 54.840 -0.190 0.000 0.871 376 L CB -0.680 41.149 42.059 -0.385 0.000 1.036 376 L HN 0.589 nan 8.230 nan 0.000 0.459 377 G N 0.198 108.983 108.800 -0.024 0.000 2.246 377 G HA2 -0.264 3.696 3.960 0.001 0.000 0.273 377 G HA3 -0.264 3.696 3.960 0.001 0.000 0.273 377 G C 0.364 175.285 174.900 0.035 0.000 1.055 377 G CA 0.185 45.308 45.100 0.039 0.000 0.851 377 G HN 0.246 nan 8.290 nan 0.000 0.500 378 L N -0.884 120.359 121.223 0.034 0.000 2.474 378 L HA 0.432 4.772 4.340 0.001 0.000 0.259 378 L C 2.077 179.001 176.870 0.089 0.000 1.232 378 L CA 0.260 55.106 54.840 0.009 0.000 0.821 378 L CB 0.232 42.262 42.059 -0.049 0.000 1.108 378 L HN 0.205 nan 8.230 nan 0.000 0.495 379 G N -0.728 108.088 108.800 0.026 0.000 2.679 379 G HA2 0.373 4.333 3.960 0.001 0.000 0.212 379 G HA3 0.373 4.333 3.960 0.001 0.000 0.212 379 G C 0.587 175.502 174.900 0.024 0.000 1.137 379 G CA 0.686 45.788 45.100 0.003 0.000 0.787 379 G HN 1.016 nan 8.290 nan 0.000 0.534 380 G N -1.520 107.321 108.800 0.069 0.000 2.270 380 G HA2 0.518 4.479 3.960 0.001 0.000 0.268 380 G HA3 0.518 4.479 3.960 0.001 0.000 0.268 380 G C -0.993 173.824 174.900 -0.138 0.000 1.312 380 G CA -0.229 44.883 45.100 0.020 0.000 1.050 380 G HN 1.165 nan 8.290 nan 0.000 0.474 381 A N -0.429 122.252 122.820 -0.232 0.000 2.374 381 A HA 0.895 5.215 4.320 0.001 0.000 0.317 381 A C -0.216 177.018 177.584 -0.585 0.000 1.094 381 A CA -0.235 51.504 52.037 -0.496 0.000 0.765 381 A CB 1.847 20.414 19.000 -0.721 0.000 1.268 381 A HN 1.758 nan 8.150 nan 0.000 0.438 382 M N 2.516 121.745 119.600 -0.619 0.000 2.457 382 M HA 0.543 5.024 4.480 0.001 0.000 0.300 382 M C -2.289 173.835 176.300 -0.292 0.000 1.141 382 M CA -0.485 54.669 55.300 -0.244 0.000 0.901 382 M CB 1.573 34.218 32.600 0.075 0.000 1.687 382 M HN 0.788 nan 8.290 nan 0.000 0.449 383 W N 3.685 125.179 121.300 0.323 0.000 2.819 383 W HA 0.440 5.100 4.660 0.001 0.000 0.337 383 W C -1.307 175.491 176.519 0.465 0.000 1.077 383 W CA -0.656 56.880 57.345 0.317 0.000 1.226 383 W CB 1.702 31.277 29.460 0.191 0.000 1.419 383 W HN 0.727 nan 8.180 nan 0.000 0.502 384 W N 5.407 126.901 121.300 0.324 0.000 2.587 384 W HA 0.311 4.972 4.660 0.001 0.000 0.324 384 W C -1.435 175.194 176.519 0.184 0.000 1.008 384 W CA -0.595 56.848 57.345 0.164 0.000 1.265 384 W CB 1.528 30.931 29.460 -0.095 0.000 1.328 384 W HN 0.537 nan 8.180 nan 0.000 0.432 385 D N 1.022 121.264 120.400 -0.264 0.000 2.493 385 D HA 0.295 4.936 4.640 0.001 0.000 0.239 385 D C 1.057 177.252 176.300 -0.176 0.000 1.049 385 D CA -0.394 53.409 54.000 -0.328 0.000 1.008 385 D CB 1.701 41.919 40.800 -0.970 0.000 1.398 385 D HN 0.084 nan 8.370 nan 0.000 0.513 386 S N 0.029 115.665 115.700 -0.107 0.000 2.440 386 S HA -0.270 4.200 4.470 0.001 0.000 0.240 386 S C 1.733 176.059 174.600 -0.456 0.000 1.014 386 S CA 1.386 59.538 58.200 -0.080 0.000 0.980 386 S CB -1.068 62.271 63.200 0.231 0.000 0.775 386 S HN 0.604 nan 8.310 nan 0.000 0.499 387 S N 1.376 116.610 115.700 -0.778 0.000 2.522 387 S HA 0.046 4.517 4.470 0.001 0.000 0.227 387 S C 1.487 175.814 174.600 -0.454 0.000 0.986 387 S CA 0.530 58.073 58.200 -1.096 0.000 0.929 387 S CB -0.561 62.142 63.200 -0.828 0.000 0.769 387 S HN 0.774 nan 8.310 nan 0.000 0.529 388 S N -0.150 115.422 115.700 -0.214 0.000 2.663 388 S HA 0.297 4.767 4.470 0.001 0.000 0.243 388 S C -0.257 174.395 174.600 0.086 0.000 1.009 388 S CA -0.620 57.578 58.200 -0.002 0.000 0.988 388 S CB -0.124 63.142 63.200 0.110 0.000 0.896 388 S HN 0.373 nan 8.310 nan 0.000 0.502 389 D N 2.316 122.741 120.400 0.042 0.000 2.354 389 D HA 0.344 4.984 4.640 0.001 0.000 0.247 389 D C -0.001 176.352 176.300 0.088 0.000 1.138 389 D CA -0.172 53.920 54.000 0.153 0.000 0.958 389 D CB 0.870 41.678 40.800 0.013 0.000 1.144 389 D HN 0.161 nan 8.370 nan 0.000 0.458 390 K N -0.203 120.269 120.400 0.121 0.000 2.098 390 K HA 0.417 4.738 4.320 0.001 0.000 0.244 390 K C 0.141 176.757 176.600 0.026 0.000 1.014 390 K CA -0.637 55.643 56.287 -0.011 0.000 0.917 390 K CB 0.909 33.350 32.500 -0.097 0.000 1.072 390 K HN 0.569 nan 8.250 nan 0.000 0.477 391 T N -2.145 112.412 114.554 0.005 0.000 2.937 391 T HA 0.667 5.017 4.350 0.001 0.000 0.283 391 T C 0.655 175.363 174.700 0.013 0.000 1.012 391 T CA -0.196 61.911 62.100 0.011 0.000 0.997 391 T CB 1.404 70.277 68.868 0.009 0.000 1.136 391 T HN 0.838 nan 8.240 nan 0.000 0.551 392 G N 0.986 109.794 108.800 0.012 0.000 2.598 392 G HA2 -0.265 3.696 3.960 0.001 0.000 0.244 392 G HA3 -0.265 3.696 3.960 0.001 0.000 0.244 392 G C 0.989 175.902 174.900 0.022 0.000 1.302 392 G CA 0.870 45.978 45.100 0.014 0.000 0.903 392 G HN 1.892 nan 8.290 nan 0.000 0.575 393 S N -0.808 114.907 115.700 0.024 0.000 2.447 393 S HA -0.023 4.447 4.470 0.001 0.000 0.233 393 S C 1.381 176.014 174.600 0.054 0.000 1.006 393 S CA 1.953 60.172 58.200 0.032 0.000 0.957 393 S CB 0.031 63.248 63.200 0.028 0.000 0.773 393 S HN 0.573 nan 8.310 nan 0.000 0.507 394 D N 1.920 122.360 120.400 0.067 0.000 2.363 394 D HA 0.119 4.760 4.640 0.001 0.000 0.226 394 D C 0.510 176.930 176.300 0.199 0.000 1.020 394 D CA 0.270 54.345 54.000 0.125 0.000 0.892 394 D CB -0.052 40.807 40.800 0.099 0.000 0.900 394 D HN 0.446 nan 8.370 nan 0.000 0.531 395 S N 0.424 116.195 115.700 0.119 0.000 2.533 395 S HA 0.077 4.547 4.470 0.001 0.000 0.282 395 S C 1.552 176.178 174.600 0.043 0.000 1.304 395 S CA -0.525 57.735 58.200 0.099 0.000 1.063 395 S CB 0.513 63.719 63.200 0.011 0.000 0.881 395 S HN 0.108 nan 8.310 nan 0.000 0.493 396 L N 5.358 126.569 121.223 -0.020 0.000 2.156 396 L HA -0.041 4.299 4.340 0.001 0.000 0.208 396 L C 2.151 178.924 176.870 -0.162 0.000 1.095 396 L CA 0.927 55.709 54.840 -0.096 0.000 0.770 396 L CB -0.437 41.506 42.059 -0.193 0.000 0.914 396 L HN 0.726 nan 8.230 nan 0.000 0.439 397 I N -0.246 120.027 120.570 -0.496 0.000 2.202 397 I HA -0.254 3.916 4.170 0.001 0.000 0.242 397 I C 2.495 178.480 176.117 -0.220 0.000 1.091 397 I CA 1.532 62.346 61.300 -0.809 0.000 1.368 397 I CB -0.456 36.976 38.000 -0.947 0.000 1.058 397 I HN 0.240 nan 8.210 nan 0.000 0.410 398 T N -0.090 114.394 114.554 -0.118 0.000 2.788 398 T HA -0.149 4.201 4.350 0.001 0.000 0.268 398 T C 1.891 176.611 174.700 0.034 0.000 1.044 398 T CA 1.884 63.977 62.100 -0.012 0.000 1.139 398 T CB -0.334 68.530 68.868 -0.006 0.000 0.867 398 T HN 0.351 nan 8.240 nan 0.000 0.454 399 T N 1.863 116.438 114.554 0.036 0.000 2.708 399 T HA -0.079 4.271 4.350 0.001 0.000 0.266 399 T C 2.185 176.946 174.700 0.103 0.000 1.037 399 T CA 0.998 63.137 62.100 0.065 0.000 1.146 399 T CB -0.505 68.402 68.868 0.065 0.000 0.865 399 T HN 0.154 nan 8.240 nan 0.000 0.435 400 V N 1.092 121.110 119.914 0.172 0.000 2.358 400 V HA -0.126 3.995 4.120 0.001 0.000 0.246 400 V C 2.660 178.882 176.094 0.214 0.000 1.047 400 V CA 1.215 63.662 62.300 0.245 0.000 1.035 400 V CB -0.666 31.471 31.823 0.523 0.000 0.658 400 V HN 0.299 nan 8.190 nan 0.000 0.452 401 V N 0.778 120.840 119.914 0.245 0.000 2.343 401 V HA -0.247 3.873 4.120 0.001 0.000 0.247 401 V C 2.348 178.506 176.094 0.106 0.000 1.051 401 V CA 2.158 64.604 62.300 0.244 0.000 1.036 401 V CB -0.832 31.154 31.823 0.273 0.000 0.654 401 V HN 0.573 nan 8.190 nan 0.000 0.451 402 N N 0.670 119.413 118.700 0.070 0.000 2.106 402 N HA -0.086 4.654 4.740 0.001 0.000 0.188 402 N C 1.867 177.397 175.510 0.034 0.000 1.029 402 N CA 1.665 54.734 53.050 0.033 0.000 0.848 402 N CB -0.592 37.912 38.487 0.028 0.000 1.007 402 N HN 0.475 nan 8.380 nan 0.000 0.423 403 A N 0.816 123.664 122.820 0.047 0.000 2.019 403 A HA -0.007 4.314 4.320 0.001 0.000 0.219 403 A C 2.206 179.797 177.584 0.012 0.000 1.164 403 A CA 0.775 52.832 52.037 0.034 0.000 0.644 403 A CB -0.548 18.477 19.000 0.042 0.000 0.805 403 A HN 0.227 nan 8.150 nan 0.000 0.449 404 L N -1.999 119.228 121.223 0.006 0.000 2.395 404 L HA 0.142 4.483 4.340 0.001 0.000 0.218 404 L C 1.695 178.586 176.870 0.034 0.000 1.130 404 L CA 0.787 55.592 54.840 -0.060 0.000 0.826 404 L CB -0.012 41.980 42.059 -0.111 0.000 0.941 404 L HN 0.594 nan 8.230 nan 0.000 0.451 405 G N -1.122 107.702 108.800 0.039 0.000 2.234 405 G HA2 0.082 4.043 3.960 0.001 0.000 0.153 405 G HA3 0.082 4.043 3.960 0.001 0.000 0.153 405 G C 0.507 175.401 174.900 -0.009 0.000 1.013 405 G CA -0.323 44.801 45.100 0.040 0.000 0.712 405 G HN 0.688 nan 8.290 nan 0.000 0.491 406 G N -1.217 107.556 108.800 -0.046 0.000 2.756 406 G HA2 0.251 4.211 3.960 0.001 0.000 0.678 406 G HA3 0.251 4.211 3.960 0.001 0.000 0.678 406 G C 1.080 175.741 174.900 -0.399 0.000 1.349 406 G CA 0.863 45.871 45.100 -0.154 0.000 0.847 406 G HN 1.830 nan 8.290 nan 0.000 0.548 407 T N -2.040 112.150 114.554 -0.607 0.000 2.869 407 T HA 0.039 4.390 4.350 0.001 0.000 0.270 407 T C 2.533 176.859 174.700 -0.624 0.000 1.082 407 T CA 2.061 63.475 62.100 -1.143 0.000 1.123 407 T CB -0.442 68.053 68.868 -0.622 0.000 0.856 407 T HN 2.009 nan 8.240 nan 0.000 0.499 408 G N 1.500 110.128 108.800 -0.286 0.000 2.471 408 G HA2 -0.048 3.913 3.960 0.001 0.000 0.219 408 G HA3 -0.048 3.913 3.960 0.001 0.000 0.219 408 G C 1.505 176.391 174.900 -0.025 0.000 1.125 408 G CA 0.885 45.918 45.100 -0.111 0.000 0.775 408 G HN 0.786 nan 8.290 nan 0.000 0.548 409 V N -3.076 116.842 119.914 0.006 0.000 3.649 409 V HA 0.414 4.534 4.120 0.001 0.000 0.275 409 V C 0.545 176.835 176.094 0.326 0.000 1.281 409 V CA -1.044 61.355 62.300 0.165 0.000 1.143 409 V CB -0.974 31.021 31.823 0.288 0.000 0.892 409 V HN -0.031 nan 8.190 nan 0.000 0.441 410 F N 2.359 122.378 119.950 0.114 0.000 2.506 410 F HA 0.338 4.865 4.527 0.001 0.000 0.351 410 F C 1.015 176.848 175.800 0.055 0.000 1.136 410 F CA -1.241 56.824 58.000 0.108 0.000 1.298 410 F CB 0.351 39.406 39.000 0.093 0.000 1.145 410 F HN 0.321 nan 8.300 nan 0.000 0.593 411 E N 2.512 122.836 120.200 0.206 0.000 2.414 411 E HA -0.009 4.342 4.350 0.001 0.000 0.263 411 E C -0.904 175.764 176.600 0.113 0.000 1.000 411 E CA -0.411 56.050 56.400 0.101 0.000 0.914 411 E CB 0.523 30.258 29.700 0.059 0.000 0.948 411 E HN 0.383 nan 8.360 nan 0.000 0.444 412 Q N 2.347 122.196 119.800 0.082 0.000 2.333 412 Q HA 0.308 4.649 4.340 0.001 0.000 0.265 412 Q C -1.168 174.861 176.000 0.049 0.000 0.989 412 Q CA -0.513 55.330 55.803 0.068 0.000 0.842 412 Q CB 1.807 30.579 28.738 0.057 0.000 1.262 412 Q HN 0.540 nan 8.270 nan 0.000 0.451 413 S N 2.034 117.757 115.700 0.038 0.000 2.550 413 S HA 0.216 4.686 4.470 0.001 0.000 0.274 413 S C -0.577 174.032 174.600 0.014 0.000 1.110 413 S CA -0.929 57.292 58.200 0.034 0.000 1.013 413 S CB 1.143 64.383 63.200 0.066 0.000 1.152 413 S HN 0.368 nan 8.310 nan 0.000 0.450 414 Q N 3.052 122.856 119.800 0.007 0.000 2.349 414 Q HA 0.123 4.464 4.340 0.001 0.000 0.287 414 Q C 0.532 176.531 176.000 -0.001 0.000 1.044 414 Q CA 0.413 56.214 55.803 -0.003 0.000 0.918 414 Q CB 0.317 29.050 28.738 -0.008 0.000 1.242 414 Q HN 0.907 nan 8.270 nan 0.000 0.405 415 N N 0.663 119.362 118.700 -0.000 0.000 2.364 415 N HA 0.133 4.874 4.740 0.001 0.000 0.264 415 N C -0.617 174.920 175.510 0.045 0.000 1.263 415 N CA -0.491 52.579 53.050 0.033 0.000 0.959 415 N CB 0.523 39.027 38.487 0.028 0.000 1.204 415 N HN 0.378 nan 8.380 nan 0.000 0.550 416 E N -0.894 119.384 120.200 0.130 0.000 2.151 416 E HA 0.325 4.675 4.350 0.001 0.000 0.275 416 E C -0.503 176.228 176.600 0.218 0.000 0.936 416 E CA -0.330 56.140 56.400 0.117 0.000 0.777 416 E CB 0.694 30.488 29.700 0.156 0.000 1.108 416 E HN 0.659 nan 8.360 nan 0.000 0.401 417 L N 2.561 123.864 121.223 0.134 0.000 2.664 417 L HA 0.351 4.691 4.340 0.001 0.000 0.233 417 L C 0.068 177.153 176.870 0.358 0.000 1.113 417 L CA -0.036 54.957 54.840 0.255 0.000 0.896 417 L CB 0.453 42.563 42.059 0.085 0.000 1.163 417 L HN 0.490 nan 8.230 nan 0.000 0.497 418 D N -0.501 119.929 120.400 0.050 0.000 2.303 418 D HA 0.263 4.903 4.640 0.001 0.000 0.236 418 D C -1.244 174.877 176.300 -0.298 0.000 1.068 418 D CA -0.199 53.800 54.000 -0.002 0.000 0.830 418 D CB 0.721 41.506 40.800 -0.026 0.000 1.109 418 D HN -0.091 nan 8.370 nan 0.000 0.496 419 Y N 4.687 125.064 120.300 0.128 0.000 2.662 419 Y HA 0.257 4.808 4.550 0.001 0.000 0.358 419 Y C -1.611 174.332 175.900 0.073 0.000 1.041 419 Y CA -1.642 56.536 58.100 0.130 0.000 1.184 419 Y CB 1.617 40.121 38.460 0.073 0.000 1.114 419 Y HN 0.383 nan 8.280 nan 0.000 0.650 420 P HA -0.152 nan 4.420 nan 0.000 0.220 420 P C 0.840 178.187 177.300 0.078 0.000 1.148 420 P CA 1.420 64.565 63.100 0.075 0.000 0.803 420 P CB 0.407 32.126 31.700 0.032 0.000 0.782 421 V N -3.383 116.606 119.914 0.124 0.000 3.177 421 V HA 0.276 4.397 4.120 0.001 0.000 0.342 421 V C 0.861 176.992 176.094 0.062 0.000 1.379 421 V CA -0.569 61.787 62.300 0.094 0.000 1.191 421 V CB -0.852 31.050 31.823 0.131 0.000 1.167 421 V HN -0.009 nan 8.190 nan 0.000 0.471 422 S N 1.627 117.365 115.700 0.062 0.000 2.528 422 S HA 0.163 4.634 4.470 0.001 0.000 0.277 422 S C 1.361 175.897 174.600 -0.107 0.000 1.297 422 S CA 0.231 58.423 58.200 -0.014 0.000 1.052 422 S CB 1.296 64.506 63.200 0.015 0.000 0.917 422 S HN 0.793 nan 8.310 nan 0.000 0.492 423 Q N 3.341 122.984 119.800 -0.262 0.000 2.364 423 Q HA -0.056 4.284 4.340 0.001 0.000 0.207 423 Q C -0.687 175.066 176.000 -0.411 0.000 0.970 423 Q CA 1.109 56.692 55.803 -0.367 0.000 0.888 423 Q CB -0.331 28.097 28.738 -0.517 0.000 0.951 423 Q HN 0.741 nan 8.270 nan 0.000 0.469 424 Y N 2.318 122.564 120.300 -0.089 0.000 2.425 424 Y HA 0.140 4.691 4.550 0.001 0.000 0.347 424 Y C 0.636 176.465 175.900 -0.119 0.000 0.976 424 Y CA -1.160 56.870 58.100 -0.117 0.000 1.190 424 Y CB 0.856 39.204 38.460 -0.187 0.000 1.136 424 Y HN 0.048 nan 8.280 nan 0.000 0.517 425 D N 1.790 122.220 120.400 0.049 0.000 2.123 425 D HA -0.214 4.427 4.640 0.001 0.000 0.196 425 D C 1.600 177.882 176.300 -0.031 0.000 0.992 425 D CA 1.671 55.675 54.000 0.006 0.000 0.833 425 D CB -0.000 40.812 40.800 0.020 0.000 0.954 425 D HN 0.646 nan 8.370 nan 0.000 0.455 426 N N 1.643 120.306 118.700 -0.061 0.000 2.120 426 N HA -0.165 4.576 4.740 0.001 0.000 0.188 426 N C 2.103 177.488 175.510 -0.209 0.000 1.024 426 N CA 0.698 53.668 53.050 -0.133 0.000 0.852 426 N CB -0.975 37.385 38.487 -0.211 0.000 1.003 426 N HN 0.285 nan 8.380 nan 0.000 0.424 427 L N 0.291 121.353 121.223 -0.267 0.000 2.095 427 L HA 0.083 4.423 4.340 0.001 0.000 0.204 427 L C 2.830 179.513 176.870 -0.311 0.000 1.080 427 L CA 0.737 55.296 54.840 -0.468 0.000 0.759 427 L CB -0.219 41.535 42.059 -0.509 0.000 0.914 427 L HN 0.084 nan 8.230 nan 0.000 0.439 428 R N 0.051 120.475 120.500 -0.127 0.000 2.249 428 R HA -0.153 4.188 4.340 0.001 0.000 0.230 428 R C 0.931 177.224 176.300 -0.012 0.000 1.121 428 R CA 1.637 57.723 56.100 -0.024 0.000 0.997 428 R CB -0.302 29.998 30.300 0.001 0.000 0.867 428 R HN 0.574 nan 8.270 nan 0.000 0.465 429 N N -1.116 117.557 118.700 -0.044 0.000 2.235 429 N HA 0.100 4.841 4.740 0.001 0.000 0.209 429 N C 0.110 175.624 175.510 0.006 0.000 1.122 429 N CA 0.307 53.350 53.050 -0.012 0.000 0.845 429 N CB 1.219 39.697 38.487 -0.015 0.000 1.004 429 N HN 0.333 nan 8.380 nan 0.000 0.499 430 G N 1.506 110.309 108.800 0.004 0.000 2.141 430 G HA2 -0.319 3.641 3.960 0.001 0.000 0.242 430 G HA3 -0.319 3.641 3.960 0.001 0.000 0.242 430 G C 0.352 175.341 174.900 0.148 0.000 0.982 430 G CA 0.108 45.292 45.100 0.139 0.000 0.662 430 G HN 0.308 nan 8.290 nan 0.000 0.527 431 M N -0.383 119.194 119.600 -0.039 0.000 2.917 431 M HA -0.140 4.340 4.480 0.001 0.000 0.176 431 M C 0.597 176.904 176.300 0.013 0.000 1.181 431 M CA 0.480 55.755 55.300 -0.040 0.000 0.723 431 M CB -1.071 31.551 32.600 0.037 0.000 1.207 431 M HN 0.559 nan 8.290 nan 0.000 0.761 432 Q N 0.951 120.748 119.800 -0.005 0.000 2.396 432 Q HA 0.881 5.222 4.340 0.001 0.000 0.221 432 Q C 0.875 176.869 176.000 -0.011 0.000 1.025 432 Q CA 0.864 56.668 55.803 0.001 0.000 0.946 432 Q CB 0.562 29.301 28.738 0.003 0.000 1.224 432 Q HN 0.792 nan 8.270 nan 0.000 0.539 433 T N 0.000 114.549 114.554 -0.009 0.000 3.816 433 T HA 0.000 4.350 4.350 0.001 0.000 0.228 433 T CA 0.000 nan 62.100 nan 0.000 1.349 433 T CB 0.000 nan 68.868 nan 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658