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 2a3c_1_A DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR 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 0.000 177.589 177.584 0.008 0.000 1.274 39 A CA 0.000 52.042 52.037 0.009 0.000 0.836 39 A CB 0.000 19.007 19.000 0.012 0.000 0.831 40 S N 0.082 115.791 115.700 0.016 0.000 2.570 40 S HA 0.648 5.118 4.470 0.000 0.000 0.270 40 S C -0.204 174.402 174.600 0.011 0.000 1.149 40 S CA 0.305 58.511 58.200 0.009 0.000 0.837 40 S CB 1.260 64.463 63.200 0.005 0.000 1.124 40 S HN 1.802 nan 8.310 nan 0.000 0.465 41 S N 0.733 116.427 115.700 -0.009 0.000 2.624 41 S HA 0.901 5.371 4.470 0.000 0.000 0.263 41 S C 0.684 175.254 174.600 -0.049 0.000 1.287 41 S CA 0.061 58.246 58.200 -0.026 0.000 0.990 41 S CB 0.417 63.591 63.200 -0.044 0.000 0.950 41 S HN 2.273 nan 8.310 nan 0.000 0.561 42 G N -0.316 108.427 108.800 -0.094 0.000 2.343 42 G HA2 0.344 4.304 3.960 0.000 0.000 0.289 42 G HA3 0.344 4.304 3.960 0.000 0.000 0.289 42 G C -1.827 172.974 174.900 -0.166 0.000 1.295 42 G CA -1.046 43.956 45.100 -0.162 0.000 0.869 42 G HN 0.614 nan 8.290 nan 0.000 0.522 43 Y N 0.781 121.128 120.300 0.079 0.000 2.326 43 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 43 Y C 1.547 177.389 175.900 -0.097 0.000 1.240 43 Y CA 0.056 58.164 58.100 0.013 0.000 1.365 43 Y CB 0.686 39.196 38.460 0.084 0.000 1.289 43 Y HN 0.343 nan 8.280 nan 0.000 0.548 44 R N 0.435 120.921 120.500 -0.024 0.000 2.604 44 R HA 0.590 4.930 4.340 0.000 0.000 0.287 44 R C -0.782 175.367 176.300 -0.252 0.000 0.970 44 R CA -0.913 55.065 56.100 -0.203 0.000 0.946 44 R CB 1.692 31.757 30.300 -0.391 0.000 1.127 44 R HN 0.542 nan 8.270 nan 0.000 0.473 45 S N 1.725 117.242 115.700 -0.305 0.000 2.718 45 S HA 0.380 4.850 4.470 0.000 0.000 0.294 45 S C -0.983 173.659 174.600 0.071 0.000 1.157 45 S CA -0.627 57.493 58.200 -0.133 0.000 1.121 45 S CB 0.748 63.747 63.200 -0.336 0.000 1.015 45 S HN 0.308 nan 8.310 nan 0.000 0.479 46 V N 4.919 124.914 119.914 0.134 0.000 2.555 46 V HA 0.792 4.912 4.120 0.000 0.000 0.302 46 V C -0.244 176.023 176.094 0.287 0.000 1.038 46 V CA -0.699 61.707 62.300 0.178 0.000 0.887 46 V CB 1.635 33.510 31.823 0.086 0.000 0.991 46 V HN 0.606 nan 8.190 nan 0.000 0.434 47 V N 4.558 124.608 119.914 0.227 0.000 2.888 47 V HA 0.560 4.680 4.120 0.000 0.000 0.309 47 V C -1.639 174.521 176.094 0.109 0.000 1.114 47 V CA -0.582 61.879 62.300 0.269 0.000 0.940 47 V CB 2.400 34.390 31.823 0.278 0.000 1.021 47 V HN 0.758 nan 8.190 nan 0.000 0.426 48 Y N 5.074 125.412 120.300 0.062 0.000 2.335 48 Y HA 0.460 5.010 4.550 0.000 0.000 0.331 48 Y C -0.251 175.492 175.900 -0.262 0.000 1.094 48 Y CA 0.223 58.240 58.100 -0.138 0.000 1.253 48 Y CB 1.360 39.604 38.460 -0.359 0.000 1.203 48 Y HN 0.626 nan 8.280 nan 0.000 0.508 49 F N 5.291 125.131 119.950 -0.183 0.000 2.427 49 F HA 0.553 5.080 4.527 0.000 0.000 0.348 49 F C -0.825 174.652 175.800 -0.539 0.000 1.125 49 F CA -1.244 56.603 58.000 -0.255 0.000 0.989 49 F CB 0.630 39.587 39.000 -0.072 0.000 1.165 49 F HN 0.216 nan 8.300 nan 0.000 0.442 50 V N 4.402 123.458 119.914 -1.430 0.000 2.439 50 V HA 0.302 4.422 4.120 0.000 0.000 0.282 50 V C 0.762 175.977 176.094 -1.465 0.000 1.039 50 V CA -0.565 60.744 62.300 -1.653 0.000 0.913 50 V CB 1.226 31.565 31.823 -2.473 0.000 0.983 50 V HN 0.867 nan 8.190 nan 0.000 0.460 51 N N 4.358 122.502 118.700 -0.926 0.000 2.443 51 N HA -0.174 4.566 4.740 0.000 0.000 0.184 51 N C 1.089 176.515 175.510 -0.141 0.000 1.037 51 N CA 1.822 54.665 53.050 -0.344 0.000 0.896 51 N CB -0.640 37.749 38.487 -0.164 0.000 0.959 51 N HN 0.994 nan 8.380 nan 0.000 0.442 52 W N -1.307 119.910 121.300 -0.138 0.000 3.180 52 W HA 0.617 5.277 4.660 0.000 0.000 0.254 52 W C 1.572 178.017 176.519 -0.123 0.000 1.318 52 W CA -0.200 57.178 57.345 0.053 0.000 1.608 52 W CB -0.410 29.107 29.460 0.095 0.000 1.124 52 W HN 0.111 nan 8.180 nan 0.000 0.694 53 A N 2.236 124.717 122.820 -0.566 0.000 2.121 53 A HA -0.085 4.235 4.320 0.000 0.000 0.218 53 A C 1.931 179.362 177.584 -0.256 0.000 1.154 53 A CA 1.395 53.120 52.037 -0.519 0.000 0.679 53 A CB -1.010 17.522 19.000 -0.780 0.000 0.795 53 A HN 0.692 nan 8.150 nan 0.000 0.458 54 I N -4.550 115.866 120.570 -0.257 0.000 3.291 54 I HA -0.017 4.153 4.170 0.000 0.000 0.279 54 I C 1.614 177.599 176.117 -0.221 0.000 1.294 54 I CA 0.526 61.702 61.300 -0.207 0.000 1.428 54 I CB -0.309 37.547 38.000 -0.240 0.000 1.070 54 I HN 0.221 nan 8.210 nan 0.000 0.478 55 Y N 2.074 122.416 120.300 0.070 0.000 2.976 55 Y HA 0.389 4.939 4.550 0.000 0.000 0.214 55 Y C 2.701 178.598 175.900 -0.006 0.000 0.927 55 Y CA 1.065 59.205 58.100 0.067 0.000 1.000 55 Y CB -1.344 37.164 38.460 0.080 0.000 1.069 55 Y HN -0.076 nan 8.280 nan 0.000 0.462 56 G N 0.078 108.965 108.800 0.144 0.000 2.476 56 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 56 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 56 G C 1.553 176.312 174.900 -0.234 0.000 1.164 56 G CA 1.072 46.185 45.100 0.021 0.000 0.768 56 G HN 0.311 nan 8.290 nan 0.000 0.560 57 R N -0.230 119.896 120.500 -0.624 0.000 2.285 57 R HA -0.020 4.320 4.340 0.000 0.000 0.213 57 R C 1.157 177.385 176.300 -0.121 0.000 1.068 57 R CA 0.509 56.230 56.100 -0.631 0.000 1.004 57 R CB -0.247 29.611 30.300 -0.736 0.000 0.873 57 R HN 0.395 nan 8.270 nan 0.000 0.467 58 N N 0.735 119.414 118.700 -0.034 0.000 2.714 58 N HA -0.260 4.480 4.740 0.000 0.000 0.252 58 N C -1.419 174.158 175.510 0.111 0.000 1.014 58 N CA 0.784 53.872 53.050 0.063 0.000 0.735 58 N CB -1.202 37.346 38.487 0.102 0.000 0.924 58 N HN 0.457 nan 8.380 nan 0.000 0.540 59 H N 0.141 119.185 119.070 -0.043 0.000 2.547 59 H HA 0.674 5.230 4.556 0.000 0.000 0.342 59 H C -0.582 174.822 175.328 0.127 0.000 1.048 59 H CA -0.651 55.397 56.048 -0.000 0.000 1.204 59 H CB 0.661 30.357 29.762 -0.110 0.000 1.493 59 H HN 0.350 nan 8.280 nan 0.000 0.511 60 N N 4.768 123.343 118.700 -0.209 0.000 2.381 60 N HA 0.256 4.996 4.740 0.000 0.000 0.294 60 N C -2.117 173.161 175.510 -0.386 0.000 1.216 60 N CA -1.818 51.172 53.050 -0.099 0.000 0.803 60 N CB 1.865 40.360 38.487 0.014 0.000 1.372 60 N HN 0.357 nan 8.380 nan 0.000 0.500 61 P HA -0.202 nan 4.420 nan 0.000 0.217 61 P C 0.563 177.590 177.300 -0.455 0.000 1.151 61 P CA 1.531 64.164 63.100 -0.777 0.000 0.849 61 P CB 0.219 31.445 31.700 -0.790 0.000 0.787 62 Q N -0.840 118.717 119.800 -0.404 0.000 2.297 62 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 62 Q C 1.432 177.322 176.000 -0.182 0.000 0.981 62 Q CA 1.233 56.868 55.803 -0.281 0.000 0.876 62 Q CB -0.749 27.827 28.738 -0.271 0.000 0.921 62 Q HN 0.367 nan 8.270 nan 0.000 0.446 63 D N -0.409 119.879 120.400 -0.186 0.000 2.347 63 D HA 0.015 4.655 4.640 0.000 0.000 0.213 63 D C 0.030 176.335 176.300 0.009 0.000 0.985 63 D CA 0.174 54.136 54.000 -0.063 0.000 0.879 63 D CB 0.188 40.980 40.800 -0.013 0.000 0.919 63 D HN 0.267 nan 8.370 nan 0.000 0.526 64 L N 2.817 124.010 121.223 -0.050 0.000 2.490 64 L HA 0.054 4.395 4.340 0.000 0.000 0.274 64 L C -1.592 175.281 176.870 0.006 0.000 1.201 64 L CA -0.976 53.874 54.840 0.017 0.000 0.869 64 L CB 0.180 42.216 42.059 -0.037 0.000 1.123 64 L HN -0.176 nan 8.230 nan 0.000 0.484 65 P HA 0.009 nan 4.420 nan 0.000 0.220 65 P C 1.029 178.346 177.300 0.029 0.000 1.806 65 P CA -0.182 62.928 63.100 0.017 0.000 0.976 65 P CB 0.112 31.816 31.700 0.006 0.000 1.952 66 V N -0.763 119.156 119.914 0.008 0.000 2.546 66 V HA -0.219 3.901 4.120 0.000 0.000 0.254 66 V C 2.071 178.194 176.094 0.047 0.000 1.076 66 V CA 1.897 64.204 62.300 0.012 0.000 1.087 66 V CB -1.366 30.438 31.823 -0.032 0.000 0.674 66 V HN 0.153 nan 8.190 nan 0.000 0.470 67 E N 0.812 121.039 120.200 0.046 0.000 2.427 67 E HA -0.006 4.344 4.350 0.000 0.000 0.196 67 E C 2.014 178.706 176.600 0.153 0.000 1.028 67 E CA 0.738 57.179 56.400 0.068 0.000 0.864 67 E CB -0.198 29.517 29.700 0.026 0.000 0.813 67 E HN 0.677 nan 8.360 nan 0.000 0.514 68 R N -0.576 120.033 120.500 0.182 0.000 2.468 68 R HA 0.326 4.666 4.340 0.000 0.000 0.280 68 R C -0.293 176.240 176.300 0.389 0.000 0.963 68 R CA -0.086 56.208 56.100 0.324 0.000 1.083 68 R CB 0.558 30.965 30.300 0.178 0.000 1.200 68 R HN 0.049 nan 8.270 nan 0.000 0.541 69 L N -0.932 120.442 121.223 0.252 0.000 2.354 69 L HA 0.393 4.733 4.340 0.000 0.000 0.264 69 L C 1.141 178.002 176.870 -0.015 0.000 1.008 69 L CA -0.520 54.365 54.840 0.075 0.000 0.819 69 L CB 2.279 44.387 42.059 0.082 0.000 1.339 69 L HN -0.003 nan 8.230 nan 0.000 0.420 70 T N -4.030 110.437 114.554 -0.145 0.000 2.978 70 T HA 0.247 4.597 4.350 0.000 0.000 0.248 70 T C 0.200 174.679 174.700 -0.368 0.000 1.018 70 T CA 0.170 62.137 62.100 -0.221 0.000 1.026 70 T CB 0.072 68.792 68.868 -0.246 0.000 1.032 70 T HN 0.557 nan 8.240 nan 0.000 0.485 71 H N -0.281 118.801 119.070 0.019 0.000 2.865 71 H HA 0.722 5.278 4.556 0.000 0.000 0.362 71 H C -1.515 173.852 175.328 0.066 0.000 1.114 71 H CA -0.729 55.366 56.048 0.078 0.000 1.208 71 H CB 2.221 32.078 29.762 0.158 0.000 1.727 71 H HN 0.034 nan 8.280 nan 0.000 0.534 72 V N 3.981 123.997 119.914 0.171 0.000 2.495 72 V HA 0.299 4.419 4.120 0.000 0.000 0.298 72 V C -0.410 175.738 176.094 0.090 0.000 1.031 72 V CA -0.729 61.641 62.300 0.118 0.000 0.871 72 V CB 1.595 33.472 31.823 0.091 0.000 0.988 72 V HN 0.544 nan 8.190 nan 0.000 0.432 73 L N 5.138 126.352 121.223 -0.015 0.000 2.264 73 L HA 0.433 4.773 4.340 0.000 0.000 0.287 73 L C -0.890 175.994 176.870 0.024 0.000 1.039 73 L CA -0.583 54.193 54.840 -0.107 0.000 0.829 73 L CB 0.725 42.454 42.059 -0.551 0.000 1.211 73 L HN 0.616 nan 8.230 nan 0.000 0.427 74 Y N 3.684 123.955 120.300 -0.047 0.000 2.504 74 Y HA 0.502 5.052 4.550 0.000 0.000 0.351 74 Y C 0.258 176.123 175.900 -0.059 0.000 0.988 74 Y CA -0.674 57.427 58.100 0.001 0.000 1.239 74 Y CB 0.807 39.306 38.460 0.065 0.000 1.128 74 Y HN 0.605 nan 8.280 nan 0.000 0.525 75 A N 6.233 128.729 122.820 -0.540 0.000 2.324 75 A HA 0.782 5.102 4.320 0.000 0.000 0.330 75 A C -1.696 175.566 177.584 -0.536 0.000 1.165 75 A CA -0.368 51.232 52.037 -0.728 0.000 0.813 75 A CB 0.412 18.442 19.000 -1.616 0.000 1.197 75 A HN 0.632 nan 8.150 nan 0.000 0.484 76 F N 0.190 120.189 119.950 0.082 0.000 2.601 76 F HA 0.646 5.173 4.527 0.000 0.000 0.309 76 F C 0.492 176.399 175.800 0.178 0.000 1.089 76 F CA -0.417 57.690 58.000 0.179 0.000 0.940 76 F CB 2.192 41.367 39.000 0.291 0.000 1.273 76 F HN 0.764 nan 8.300 nan 0.000 0.450 77 A N 2.149 125.153 122.820 0.307 0.000 2.293 77 A HA 0.574 4.894 4.320 0.000 0.000 0.302 77 A C -0.536 176.943 177.584 -0.175 0.000 1.119 77 A CA -0.488 51.552 52.037 0.006 0.000 0.823 77 A CB 0.665 19.633 19.000 -0.053 0.000 1.097 77 A HN 0.909 nan 8.150 nan 0.000 0.491 78 N N -0.460 117.802 118.700 -0.730 0.000 2.563 78 N HA 0.683 5.423 4.740 0.000 0.000 0.288 78 N C -1.437 173.590 175.510 -0.805 0.000 1.246 78 N CA -0.612 51.791 53.050 -1.078 0.000 0.946 78 N CB 1.406 38.851 38.487 -1.737 0.000 1.213 78 N HN 0.361 nan 8.380 nan 0.000 0.578 79 V N 1.568 121.154 119.914 -0.546 0.000 2.638 79 V HA 0.403 4.523 4.120 0.000 0.000 0.306 79 V C -0.462 175.603 176.094 -0.048 0.000 1.052 79 V CA -0.865 61.285 62.300 -0.249 0.000 0.885 79 V CB 1.608 33.223 31.823 -0.347 0.000 0.999 79 V HN 0.652 nan 8.190 nan 0.000 0.424 80 R N 5.591 126.145 120.500 0.090 0.000 2.296 80 R HA 0.210 4.550 4.340 0.000 0.000 0.323 80 R C -1.527 174.755 176.300 -0.029 0.000 1.067 80 R CA -1.568 54.544 56.100 0.020 0.000 0.946 80 R CB 1.332 31.606 30.300 -0.043 0.000 0.991 80 R HN 0.501 nan 8.270 nan 0.000 0.448 81 P HA -0.150 nan 4.420 nan 0.000 0.219 81 P C 0.344 177.625 177.300 -0.031 0.000 1.146 81 P CA 1.230 64.294 63.100 -0.060 0.000 0.808 81 P CB 0.520 32.181 31.700 -0.065 0.000 0.779 82 E N -0.601 119.583 120.200 -0.026 0.000 2.250 82 E HA -0.018 4.332 4.350 0.000 0.000 0.192 82 E C 1.907 178.503 176.600 -0.006 0.000 0.986 82 E CA 1.583 57.974 56.400 -0.016 0.000 0.849 82 E CB -0.610 29.076 29.700 -0.022 0.000 0.797 82 E HN 0.432 nan 8.360 nan 0.000 0.482 83 T N -4.080 110.470 114.554 -0.007 0.000 2.971 83 T HA 0.339 4.689 4.350 0.000 0.000 0.252 83 T C 1.531 176.255 174.700 0.039 0.000 1.022 83 T CA 0.720 62.824 62.100 0.006 0.000 0.980 83 T CB 0.748 69.608 68.868 -0.015 0.000 1.044 83 T HN 0.177 nan 8.240 nan 0.000 0.501 84 G N 1.765 110.598 108.800 0.054 0.000 2.179 84 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 84 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 84 G C -0.126 174.839 174.900 0.108 0.000 0.977 84 G CA 0.296 45.480 45.100 0.140 0.000 0.641 84 G HN 0.938 nan 8.290 nan 0.000 0.533 85 E N 0.633 120.851 120.200 0.030 0.000 2.417 85 E HA 0.373 4.723 4.350 0.000 0.000 0.261 85 E C 0.277 176.874 176.600 -0.005 0.000 1.000 85 E CA -0.379 56.016 56.400 -0.007 0.000 0.919 85 E CB 0.603 30.285 29.700 -0.030 0.000 0.955 85 E HN 0.165 nan 8.360 nan 0.000 0.455 86 V N 6.284 126.115 119.914 -0.139 0.000 2.509 86 V HA 0.315 4.435 4.120 0.000 0.000 0.284 86 V C -0.646 175.460 176.094 0.020 0.000 1.047 86 V CA -0.295 61.870 62.300 -0.225 0.000 0.952 86 V CB 0.328 31.835 31.823 -0.527 0.000 0.988 86 V HN 0.628 nan 8.190 nan 0.000 0.469 87 Y N 2.963 123.160 120.300 -0.172 0.000 2.571 87 Y HA 0.752 5.303 4.550 0.000 0.000 0.341 87 Y C -0.800 175.078 175.900 -0.036 0.000 1.076 87 Y CA -2.033 56.013 58.100 -0.090 0.000 1.029 87 Y CB 1.146 39.553 38.460 -0.088 0.000 1.308 87 Y HN 0.368 nan 8.280 nan 0.000 0.461 88 M N 2.297 121.960 119.600 0.105 0.000 2.238 88 M HA 0.200 4.680 4.480 0.000 0.000 0.347 88 M C 0.884 177.249 176.300 0.109 0.000 1.173 88 M CA 0.452 55.816 55.300 0.107 0.000 1.147 88 M CB 0.806 33.520 32.600 0.189 0.000 1.547 88 M HN 0.992 nan 8.290 nan 0.000 0.455 89 T N -3.219 111.394 114.554 0.099 0.000 3.040 89 T HA 0.131 4.481 4.350 0.000 0.000 0.250 89 T C 0.126 174.955 174.700 0.216 0.000 1.058 89 T CA -0.063 62.114 62.100 0.128 0.000 0.988 89 T CB 0.210 69.148 68.868 0.116 0.000 0.993 89 T HN 0.579 nan 8.240 nan 0.000 0.519 90 D N 1.484 122.033 120.400 0.248 0.000 2.381 90 D HA 0.249 4.889 4.640 0.000 0.000 0.245 90 D C 1.203 177.675 176.300 0.288 0.000 1.297 90 D CA -0.008 54.167 54.000 0.292 0.000 0.931 90 D CB 1.377 42.393 40.800 0.360 0.000 1.334 90 D HN 0.162 nan 8.370 nan 0.000 0.535 91 S N 1.985 117.840 115.700 0.258 0.000 2.383 91 S HA -0.174 4.296 4.470 0.000 0.000 0.229 91 S C 1.905 176.645 174.600 0.234 0.000 1.030 91 S CA 0.451 58.784 58.200 0.221 0.000 1.002 91 S CB -0.512 62.809 63.200 0.202 0.000 0.829 91 S HN 0.623 nan 8.310 nan 0.000 0.467 92 W N 2.641 124.041 121.300 0.167 0.000 2.354 92 W HA 0.036 4.696 4.660 0.000 0.000 0.315 92 W C 2.756 179.369 176.519 0.158 0.000 1.206 92 W CA 1.651 59.096 57.345 0.166 0.000 1.290 92 W CB -0.839 28.735 29.460 0.191 0.000 1.152 92 W HN 0.365 nan 8.180 nan 0.000 0.489 93 A N -0.005 122.980 122.820 0.275 0.000 1.902 93 A HA -0.209 4.111 4.320 0.000 0.000 0.217 93 A C 1.749 179.353 177.584 0.033 0.000 1.181 93 A CA 2.128 54.206 52.037 0.067 0.000 0.623 93 A CB -1.001 18.148 19.000 0.248 0.000 0.818 93 A HN 0.324 nan 8.150 nan 0.000 0.443 94 D N -0.234 120.250 120.400 0.139 0.000 2.084 94 D HA -0.087 4.553 4.640 0.000 0.000 0.196 94 D C 1.735 177.996 176.300 -0.064 0.000 0.985 94 D CA 1.998 56.077 54.000 0.133 0.000 0.826 94 D CB -0.183 40.740 40.800 0.204 0.000 0.978 94 D HN 0.727 nan 8.370 nan 0.000 0.456 95 I N -3.399 117.116 120.570 -0.092 0.000 4.442 95 I HA 0.285 4.455 4.170 0.000 0.000 0.331 95 I C 0.977 177.007 176.117 -0.146 0.000 1.364 95 I CA -0.134 61.050 61.300 -0.192 0.000 1.207 95 I CB 0.490 38.353 38.000 -0.228 0.000 1.298 95 I HN -0.267 nan 8.210 nan 0.000 0.463 96 E N 1.932 122.038 120.200 -0.157 0.000 2.290 96 E HA 0.139 4.489 4.350 0.000 0.000 0.197 96 E C 0.576 176.999 176.600 -0.295 0.000 0.948 96 E CA -0.250 56.094 56.400 -0.094 0.000 0.895 96 E CB 0.452 30.199 29.700 0.078 0.000 0.865 96 E HN 0.290 nan 8.360 nan 0.000 0.486 97 K N 1.733 121.612 120.400 -0.869 0.000 2.484 97 K HA -0.035 4.285 4.320 0.000 0.000 0.280 97 K C -1.012 175.288 176.600 -0.500 0.000 1.013 97 K CA 0.217 55.886 56.287 -1.030 0.000 1.029 97 K CB 0.309 31.872 32.500 -1.562 0.000 0.902 97 K HN -0.039 nan 8.250 nan 0.000 0.481 98 H N 2.829 121.565 119.070 -0.555 0.000 2.519 98 H HA 0.239 4.795 4.556 0.000 0.000 0.316 98 H C -0.952 174.126 175.328 -0.416 0.000 1.065 98 H CA -0.142 55.549 56.048 -0.595 0.000 1.264 98 H CB 0.447 29.596 29.762 -1.023 0.000 1.413 98 H HN 0.441 nan 8.280 nan 0.000 0.465 99 Y N 2.585 122.766 120.300 -0.198 0.000 2.618 99 Y HA 0.356 4.906 4.550 0.000 0.000 0.326 99 Y C -1.848 173.991 175.900 -0.101 0.000 1.168 99 Y CA -2.604 55.431 58.100 -0.110 0.000 1.269 99 Y CB 0.309 38.690 38.460 -0.133 0.000 1.388 99 Y HN 0.553 nan 8.280 nan 0.000 0.528 100 P HA 0.145 nan 4.420 nan 0.000 0.268 100 P C 0.337 177.644 177.300 0.012 0.000 1.204 100 P CA 1.635 64.772 63.100 0.060 0.000 0.768 100 P CB 0.488 32.225 31.700 0.061 0.000 0.842 101 G N 1.796 110.588 108.800 -0.013 0.000 2.194 101 G HA2 -0.168 3.792 3.960 0.000 0.000 0.236 101 G HA3 -0.168 3.792 3.960 0.000 0.000 0.236 101 G C -0.286 174.570 174.900 -0.073 0.000 0.987 101 G CA -0.395 44.686 45.100 -0.032 0.000 0.635 101 G HN 0.514 nan 8.290 nan 0.000 0.520 102 D N 1.270 121.572 120.400 -0.164 0.000 2.317 102 D HA 0.522 5.162 4.640 0.000 0.000 0.234 102 D C 0.331 176.346 176.300 -0.475 0.000 1.112 102 D CA 0.286 54.047 54.000 -0.397 0.000 0.840 102 D CB 1.548 41.885 40.800 -0.772 0.000 1.078 102 D HN 0.174 nan 8.370 nan 0.000 0.486 103 S N 1.966 117.476 115.700 -0.317 0.000 2.564 103 S HA 0.067 4.537 4.470 0.000 0.000 0.278 103 S C 0.565 175.023 174.600 -0.236 0.000 1.333 103 S CA -0.341 57.758 58.200 -0.168 0.000 1.048 103 S CB 0.521 63.725 63.200 0.006 0.000 0.900 103 S HN 0.521 nan 8.310 nan 0.000 0.505 104 W N 1.946 123.263 121.300 0.029 0.000 2.996 104 W HA 0.144 4.804 4.660 0.000 0.000 0.270 104 W C 2.175 178.709 176.519 0.024 0.000 1.280 104 W CA 0.240 57.577 57.345 -0.014 0.000 1.549 104 W CB 0.137 29.543 29.460 -0.089 0.000 1.079 104 W HN 0.845 nan 8.180 nan 0.000 0.629 105 S N -1.927 113.911 115.700 0.230 0.000 2.559 105 S HA 0.094 4.564 4.470 0.000 0.000 0.226 105 S C -0.015 174.661 174.600 0.127 0.000 1.000 105 S CA -0.356 57.941 58.200 0.163 0.000 0.948 105 S CB -0.093 63.184 63.200 0.127 0.000 0.870 105 S HN -0.180 nan 8.310 nan 0.000 0.497 106 D N 3.878 124.356 120.400 0.130 0.000 2.455 106 D HA 0.272 4.912 4.640 0.000 0.000 0.241 106 D C 0.715 177.083 176.300 0.112 0.000 1.138 106 D CA 0.744 54.811 54.000 0.112 0.000 0.877 106 D CB 1.111 41.987 40.800 0.127 0.000 1.187 106 D HN 0.489 nan 8.370 nan 0.000 0.451 107 T N -0.663 113.938 114.554 0.079 0.000 2.881 107 T HA 0.698 5.048 4.350 0.000 0.000 0.278 107 T C 0.629 175.363 174.700 0.056 0.000 0.982 107 T CA -0.101 62.040 62.100 0.068 0.000 0.989 107 T CB 1.443 70.341 68.868 0.049 0.000 1.058 107 T HN 0.647 nan 8.240 nan 0.000 0.529 108 G N 0.886 109.716 108.800 0.049 0.000 2.525 108 G HA2 -0.025 3.935 3.960 0.000 0.000 0.685 108 G HA3 -0.025 3.935 3.960 0.000 0.000 0.685 108 G C -0.856 174.070 174.900 0.042 0.000 1.290 108 G CA -0.596 44.522 45.100 0.031 0.000 0.915 108 G HN 1.032 nan 8.290 nan 0.000 0.548 109 N N 1.265 119.981 118.700 0.027 0.000 2.645 109 N HA 0.366 5.106 4.740 0.000 0.000 0.233 109 N C -0.427 175.138 175.510 0.091 0.000 1.058 109 N CA -0.478 52.606 53.050 0.057 0.000 0.942 109 N CB -0.044 38.442 38.487 -0.002 0.000 1.210 109 N HN 0.538 nan 8.380 nan 0.000 0.512 110 N N 1.246 119.950 118.700 0.007 0.000 2.405 110 N HA 0.263 5.003 4.740 0.000 0.000 0.299 110 N C -1.133 174.032 175.510 -0.576 0.000 1.075 110 N CA -0.493 52.393 53.050 -0.274 0.000 0.884 110 N CB 2.383 40.614 38.487 -0.425 0.000 1.194 110 N HN 0.150 nan 8.380 nan 0.000 0.491 111 V N 2.705 122.086 119.914 -0.889 0.000 2.427 111 V HA 0.432 4.552 4.120 0.000 0.000 0.286 111 V C -1.003 174.449 176.094 -1.070 0.000 1.034 111 V CA 0.050 61.701 62.300 -1.082 0.000 0.893 111 V CB 0.235 31.201 31.823 -1.428 0.000 0.982 111 V HN 0.572 nan 8.190 nan 0.000 0.452 112 Y N 4.284 124.307 120.300 -0.462 0.000 3.214 112 Y HA 0.790 5.340 4.550 0.000 0.000 0.291 112 Y C 1.404 177.088 175.900 -0.360 0.000 1.653 112 Y CA 0.302 58.135 58.100 -0.444 0.000 0.828 112 Y CB -0.372 37.714 38.460 -0.623 0.000 1.209 112 Y HN 0.918 nan 8.280 nan 0.000 0.715 113 G N 0.280 109.007 108.800 -0.122 0.000 2.591 113 G HA2 -0.304 3.656 3.960 0.000 0.000 0.278 113 G HA3 -0.304 3.656 3.960 0.000 0.000 0.278 113 G C 0.991 175.870 174.900 -0.034 0.000 1.293 113 G CA 0.084 45.096 45.100 -0.147 0.000 0.930 113 G HN 0.792 nan 8.290 nan 0.000 0.562 114 C N -0.030 119.232 119.300 -0.063 0.000 2.422 114 C HA -0.013 4.447 4.460 0.000 0.000 0.279 114 C C 3.024 177.794 174.990 -0.366 0.000 1.305 114 C CA 1.094 60.016 59.018 -0.160 0.000 1.757 114 C CB -1.404 26.349 27.740 0.022 0.000 1.962 114 C HN 0.511 nan 8.230 nan 0.000 0.499 115 I N 1.623 121.956 120.570 -0.395 0.000 2.163 115 I HA -0.206 3.965 4.170 0.000 0.000 0.243 115 I C 2.545 178.404 176.117 -0.431 0.000 1.085 115 I CA 1.727 62.724 61.300 -0.507 0.000 1.347 115 I CB -1.351 36.335 38.000 -0.524 0.000 1.044 115 I HN 0.468 nan 8.210 nan 0.000 0.408 116 K N 0.559 120.732 120.400 -0.378 0.000 2.057 116 K HA -0.205 4.115 4.320 0.000 0.000 0.207 116 K C 2.118 178.568 176.600 -0.250 0.000 1.049 116 K CA 1.240 57.339 56.287 -0.314 0.000 0.931 116 K CB 0.082 32.404 32.500 -0.296 0.000 0.714 116 K HN 0.234 nan 8.250 nan 0.000 0.440 117 Q N 0.730 120.338 119.800 -0.321 0.000 2.124 117 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 117 Q C 2.260 178.059 176.000 -0.335 0.000 0.977 117 Q CA 1.211 56.788 55.803 -0.376 0.000 0.850 117 Q CB -0.239 28.159 28.738 -0.566 0.000 0.901 117 Q HN 0.400 nan 8.270 nan 0.000 0.429 118 L N -0.688 120.320 121.223 -0.358 0.000 2.056 118 L HA -0.195 4.145 4.340 0.000 0.000 0.207 118 L C 2.386 179.118 176.870 -0.230 0.000 1.078 118 L CA 1.211 55.859 54.840 -0.320 0.000 0.749 118 L CB -0.528 41.308 42.059 -0.371 0.000 0.901 118 L HN 0.166 nan 8.230 nan 0.000 0.433 119 Y N 0.555 120.658 120.300 -0.328 0.000 2.181 119 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 119 Y C 2.325 178.108 175.900 -0.196 0.000 1.146 119 Y CA 1.457 59.397 58.100 -0.268 0.000 1.164 119 Y CB -0.135 38.138 38.460 -0.311 0.000 0.982 119 Y HN -0.004 nan 8.280 nan 0.000 0.515 120 L N -0.470 120.664 121.223 -0.148 0.000 2.083 120 L HA -0.268 4.072 4.340 0.000 0.000 0.209 120 L C 2.385 179.118 176.870 -0.228 0.000 1.083 120 L CA 1.264 55.994 54.840 -0.184 0.000 0.752 120 L CB -0.624 41.352 42.059 -0.138 0.000 0.899 120 L HN 0.301 nan 8.230 nan 0.000 0.433 121 L N -0.492 120.596 121.223 -0.225 0.000 2.191 121 L HA -0.210 4.130 4.340 0.000 0.000 0.212 121 L C 2.466 179.222 176.870 -0.191 0.000 1.103 121 L CA 1.183 55.907 54.840 -0.194 0.000 0.769 121 L CB -0.444 41.498 42.059 -0.194 0.000 0.908 121 L HN 0.229 nan 8.230 nan 0.000 0.438 122 K N 0.196 120.445 120.400 -0.251 0.000 2.283 122 K HA -0.139 4.181 4.320 0.000 0.000 0.202 122 K C 1.934 178.390 176.600 -0.240 0.000 1.048 122 K CA 0.987 57.131 56.287 -0.238 0.000 0.948 122 K CB 0.065 32.391 32.500 -0.290 0.000 0.742 122 K HN 0.324 nan 8.250 nan 0.000 0.458 123 K N 0.093 120.323 120.400 -0.283 0.000 2.243 123 K HA -0.014 4.306 4.320 0.000 0.000 0.201 123 K C 1.970 178.490 176.600 -0.132 0.000 1.051 123 K CA 0.510 56.673 56.287 -0.208 0.000 0.970 123 K CB 0.254 32.626 32.500 -0.212 0.000 0.755 123 K HN 0.046 nan 8.250 nan 0.000 0.465 124 Q N 0.568 120.291 119.800 -0.128 0.000 2.123 124 Q HA -0.034 4.306 4.340 0.000 0.000 0.199 124 Q C 0.387 176.345 176.000 -0.069 0.000 0.966 124 Q CA 0.952 56.700 55.803 -0.091 0.000 0.845 124 Q CB -0.087 28.596 28.738 -0.092 0.000 0.907 124 Q HN 0.114 nan 8.270 nan 0.000 0.439 125 N N 0.420 119.077 118.700 -0.071 0.000 2.576 125 N HA 0.107 4.847 4.740 0.000 0.000 0.269 125 N C 0.053 175.535 175.510 -0.047 0.000 1.058 125 N CA -0.172 52.853 53.050 -0.042 0.000 0.860 125 N CB 0.737 39.210 38.487 -0.022 0.000 1.249 125 N HN -0.211 nan 8.380 nan 0.000 0.525 126 R N 1.762 122.239 120.500 -0.038 0.000 2.285 126 R HA -0.005 4.335 4.340 0.000 0.000 0.213 126 R C 0.536 176.824 176.300 -0.019 0.000 1.068 126 R CA 0.481 56.560 56.100 -0.035 0.000 1.004 126 R CB -0.593 29.691 30.300 -0.027 0.000 0.873 126 R HN 0.548 nan 8.270 nan 0.000 0.467 127 N N 0.230 118.925 118.700 -0.008 0.000 2.270 127 N HA -0.011 4.729 4.740 0.000 0.000 0.198 127 N C -0.665 174.820 175.510 -0.041 0.000 1.117 127 N CA -0.069 52.979 53.050 -0.003 0.000 0.845 127 N CB 0.245 38.758 38.487 0.044 0.000 0.980 127 N HN -0.036 nan 8.380 nan 0.000 0.486 128 L N 1.109 122.306 121.223 -0.044 0.000 2.261 128 L HA 0.444 4.784 4.340 0.000 0.000 0.289 128 L C -0.819 176.015 176.870 -0.060 0.000 1.059 128 L CA -0.375 54.426 54.840 -0.065 0.000 0.816 128 L CB 0.491 42.523 42.059 -0.046 0.000 1.191 128 L HN -0.157 nan 8.230 nan 0.000 0.431 129 K N 3.395 123.734 120.400 -0.102 0.000 2.159 129 K HA 0.660 4.980 4.320 0.000 0.000 0.266 129 K C -1.175 175.481 176.600 0.093 0.000 0.975 129 K CA -0.388 55.906 56.287 0.012 0.000 0.865 129 K CB 1.994 34.504 32.500 0.017 0.000 1.087 129 K HN 0.382 nan 8.250 nan 0.000 0.446 130 V N 4.611 124.618 119.914 0.155 0.000 2.378 130 V HA 0.397 4.517 4.120 0.000 0.000 0.288 130 V C -0.890 175.358 176.094 0.258 0.000 1.016 130 V CA -0.938 61.476 62.300 0.190 0.000 0.840 130 V CB 1.003 32.925 31.823 0.166 0.000 0.994 130 V HN 0.476 nan 8.190 nan 0.000 0.431 131 L N 5.004 126.311 121.223 0.141 0.000 2.331 131 L HA 0.578 4.918 4.340 0.000 0.000 0.275 131 L C -0.355 176.347 176.870 -0.281 0.000 1.022 131 L CA -0.493 54.338 54.840 -0.015 0.000 0.812 131 L CB 1.582 43.648 42.059 0.011 0.000 1.257 131 L HN 0.556 nan 8.230 nan 0.000 0.435 132 L N 1.587 122.417 121.223 -0.655 0.000 2.290 132 L HA 0.459 4.799 4.340 0.000 0.000 0.284 132 L C 0.186 176.942 176.870 -0.191 0.000 1.078 132 L CA 0.585 54.981 54.840 -0.740 0.000 0.815 132 L CB 1.131 42.572 42.059 -1.030 0.000 1.162 132 L HN 0.596 nan 8.230 nan 0.000 0.435 133 S N 5.933 121.638 115.700 0.008 0.000 2.438 133 S HA 0.619 5.089 4.470 0.000 0.000 0.293 133 S C -0.331 174.500 174.600 0.384 0.000 1.141 133 S CA -0.604 57.738 58.200 0.238 0.000 1.080 133 S CB -0.013 63.392 63.200 0.343 0.000 0.978 133 S HN 0.546 nan 8.310 nan 0.000 0.479 134 I N 5.026 125.814 120.570 0.362 0.000 2.354 134 I HA 0.643 4.813 4.170 0.000 0.000 0.292 134 I C 0.949 177.321 176.117 0.426 0.000 0.989 134 I CA -0.116 61.380 61.300 0.327 0.000 1.188 134 I CB 1.237 39.393 38.000 0.259 0.000 1.342 134 I HN 0.931 nan 8.210 nan 0.000 0.457 135 G N 4.171 113.104 108.800 0.223 0.000 2.541 135 G HA2 0.347 4.307 3.960 0.000 0.000 0.208 135 G HA3 0.347 4.307 3.960 0.000 0.000 0.208 135 G C -0.014 174.562 174.900 -0.539 0.000 1.191 135 G CA 0.028 45.205 45.100 0.128 0.000 1.217 135 G HN 1.560 nan 8.290 nan 0.000 0.566 136 G N -2.770 105.699 108.800 -0.552 0.000 2.661 136 G HA2 0.160 4.120 3.960 0.000 0.000 0.685 136 G HA3 0.160 4.120 3.960 0.000 0.000 0.685 136 G C 0.563 175.278 174.900 -0.308 0.000 1.298 136 G CA 0.513 45.022 45.100 -0.985 0.000 0.855 136 G HN 1.576 nan 8.290 nan 0.000 0.560 137 W N 0.024 121.085 121.300 -0.398 0.000 2.333 137 W HA -0.071 4.589 4.660 0.000 0.000 0.316 137 W C 2.866 179.224 176.519 -0.269 0.000 1.215 137 W CA 2.437 59.608 57.345 -0.290 0.000 1.278 137 W CB -1.836 27.479 29.460 -0.241 0.000 1.154 137 W HN 0.713 nan 8.180 nan 0.000 0.486 138 T N -0.086 114.402 114.554 -0.110 0.000 2.720 138 T HA -0.238 4.112 4.350 0.000 0.000 0.268 138 T C 1.494 176.137 174.700 -0.094 0.000 1.037 138 T CA 1.874 63.863 62.100 -0.185 0.000 1.144 138 T CB -0.674 67.952 68.868 -0.404 0.000 0.864 138 T HN 0.014 nan 8.240 nan 0.000 0.444 139 Y N 1.068 121.272 120.300 -0.161 0.000 2.511 139 Y HA 0.321 4.871 4.550 0.000 0.000 0.279 139 Y C 2.650 178.395 175.900 -0.259 0.000 1.157 139 Y CA -1.019 56.946 58.100 -0.224 0.000 1.300 139 Y CB -0.889 37.388 38.460 -0.304 0.000 1.052 139 Y HN 0.112 nan 8.280 nan 0.000 0.529 140 S N 0.719 116.423 115.700 0.006 0.000 2.440 140 S HA -0.114 4.356 4.470 0.000 0.000 0.238 140 S C -0.624 173.965 174.600 -0.018 0.000 1.010 140 S CA 1.118 59.370 58.200 0.087 0.000 0.972 140 S CB -0.908 62.395 63.200 0.172 0.000 0.774 140 S HN 0.356 nan 8.310 nan 0.000 0.501 141 P HA 0.011 nan 4.420 nan 0.000 0.225 141 P C 0.424 177.653 177.300 -0.118 0.000 1.148 141 P CA 0.867 63.945 63.100 -0.037 0.000 0.779 141 P CB -0.188 31.504 31.700 -0.014 0.000 0.780 142 N N -2.121 116.443 118.700 -0.226 0.000 2.463 142 N HA -0.003 4.737 4.740 0.000 0.000 0.181 142 N C 1.038 176.303 175.510 -0.409 0.000 1.078 142 N CA 0.163 53.038 53.050 -0.291 0.000 0.902 142 N CB -0.308 37.984 38.487 -0.324 0.000 0.970 142 N HN 0.054 nan 8.380 nan 0.000 0.451 143 F N 1.723 121.337 119.950 -0.559 0.000 2.084 143 F HA -0.046 4.481 4.527 0.000 0.000 0.296 143 F C 2.528 177.823 175.800 -0.842 0.000 1.111 143 F CA 0.898 58.299 58.000 -0.998 0.000 1.224 143 F CB -0.831 36.793 39.000 -2.293 0.000 0.991 143 F HN -0.007 nan 8.300 nan 0.000 0.471 144 A N 0.945 123.540 122.820 -0.374 0.000 1.869 144 A HA -0.218 4.103 4.320 0.000 0.000 0.218 144 A C 0.040 177.617 177.584 -0.012 0.000 1.203 144 A CA 2.362 54.399 52.037 -0.000 0.000 0.638 144 A CB -2.289 16.802 19.000 0.152 0.000 0.831 144 A HN 0.282 nan 8.150 nan 0.000 0.450 145 P HA -0.125 nan 4.420 nan 0.000 0.215 145 P C 1.670 178.957 177.300 -0.022 0.000 1.157 145 P CA 2.010 65.099 63.100 -0.018 0.000 0.863 145 P CB -0.283 31.401 31.700 -0.027 0.000 0.787 146 A N 0.847 123.632 122.820 -0.058 0.000 1.917 146 A HA -0.113 4.207 4.320 0.000 0.000 0.219 146 A C 2.435 180.023 177.584 0.007 0.000 1.182 146 A CA 2.472 54.501 52.037 -0.014 0.000 0.633 146 A CB -1.575 17.421 19.000 -0.007 0.000 0.819 146 A HN 0.272 nan 8.150 nan 0.000 0.448 147 A N -0.079 122.724 122.820 -0.029 0.000 2.208 147 A HA 0.185 4.505 4.320 0.000 0.000 0.209 147 A C 2.167 179.789 177.584 0.064 0.000 1.161 147 A CA 1.316 53.360 52.037 0.012 0.000 0.782 147 A CB -0.700 18.325 19.000 0.041 0.000 0.816 147 A HN 0.936 nan 8.150 nan 0.000 0.477 148 S N -0.192 115.543 115.700 0.058 0.000 2.474 148 S HA -0.018 4.452 4.470 0.000 0.000 0.235 148 S C 0.979 175.613 174.600 0.056 0.000 0.997 148 S CA 1.080 59.320 58.200 0.067 0.000 0.949 148 S CB -0.835 62.399 63.200 0.056 0.000 0.766 148 S HN 0.824 nan 8.310 nan 0.000 0.517 149 T N -2.203 112.381 114.554 0.049 0.000 2.907 149 T HA 0.488 4.838 4.350 0.000 0.000 0.292 149 T C 0.197 174.927 174.700 0.050 0.000 1.043 149 T CA -0.356 61.771 62.100 0.046 0.000 1.003 149 T CB 1.794 70.686 68.868 0.039 0.000 1.084 149 T HN -0.043 nan 8.240 nan 0.000 0.483 150 D N 1.553 121.982 120.400 0.047 0.000 2.104 150 D HA -0.107 4.533 4.640 0.000 0.000 0.194 150 D C 2.277 178.609 176.300 0.054 0.000 0.994 150 D CA 2.169 56.198 54.000 0.050 0.000 0.830 150 D CB -0.384 40.442 40.800 0.044 0.000 0.959 150 D HN 0.756 nan 8.370 nan 0.000 0.452 151 A N -0.050 122.799 122.820 0.048 0.000 1.908 151 A HA -0.012 4.308 4.320 0.000 0.000 0.218 151 A C 2.392 180.015 177.584 0.064 0.000 1.181 151 A CA 2.131 54.199 52.037 0.050 0.000 0.627 151 A CB -1.397 17.626 19.000 0.039 0.000 0.818 151 A HN 0.386 nan 8.150 nan 0.000 0.445 152 G N -0.694 108.144 108.800 0.064 0.000 2.421 152 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 152 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 152 G C 1.770 176.744 174.900 0.124 0.000 1.171 152 G CA 0.869 46.019 45.100 0.083 0.000 0.775 152 G HN 0.558 nan 8.290 nan 0.000 0.543 153 R N 0.378 120.933 120.500 0.092 0.000 2.073 153 R HA -0.032 4.308 4.340 0.000 0.000 0.234 153 R C 2.651 179.036 176.300 0.142 0.000 1.134 153 R CA 1.457 57.608 56.100 0.086 0.000 0.952 153 R CB -0.263 30.067 30.300 0.051 0.000 0.850 153 R HN 0.299 nan 8.270 nan 0.000 0.433 154 K N 0.100 120.568 120.400 0.114 0.000 2.097 154 K HA -0.127 4.193 4.320 0.000 0.000 0.205 154 K C 1.820 178.498 176.600 0.130 0.000 1.050 154 K CA 1.312 57.667 56.287 0.113 0.000 0.938 154 K CB -0.160 32.389 32.500 0.081 0.000 0.718 154 K HN 0.053 nan 8.250 nan 0.000 0.442 155 N N 0.576 119.353 118.700 0.128 0.000 2.270 155 N HA -0.129 4.611 4.740 0.000 0.000 0.181 155 N C 1.446 177.045 175.510 0.149 0.000 1.016 155 N CA 0.666 53.781 53.050 0.109 0.000 0.870 155 N CB -0.095 38.439 38.487 0.079 0.000 0.979 155 N HN 0.071 nan 8.380 nan 0.000 0.431 156 F N 1.160 121.133 119.950 0.039 0.000 2.069 156 F HA -0.072 4.455 4.527 0.000 0.000 0.298 156 F C 2.164 177.995 175.800 0.051 0.000 1.113 156 F CA 1.730 59.758 58.000 0.047 0.000 1.214 156 F CB -0.843 38.197 39.000 0.067 0.000 0.978 156 F HN 0.095 nan 8.300 nan 0.000 0.474 157 A N 0.207 123.284 122.820 0.428 0.000 1.883 157 A HA -0.278 4.042 4.320 0.000 0.000 0.217 157 A C 2.343 180.003 177.584 0.126 0.000 1.186 157 A CA 2.118 54.322 52.037 0.278 0.000 0.624 157 A CB -1.015 18.112 19.000 0.212 0.000 0.822 157 A HN 0.493 nan 8.150 nan 0.000 0.444 158 K N -0.677 119.784 120.400 0.101 0.000 2.026 158 K HA -0.172 4.148 4.320 0.000 0.000 0.208 158 K C 2.210 178.816 176.600 0.010 0.000 1.048 158 K CA 2.121 58.440 56.287 0.054 0.000 0.929 158 K CB -0.344 32.188 32.500 0.054 0.000 0.713 158 K HN 0.674 nan 8.250 nan 0.000 0.439 159 T N -1.740 112.808 114.554 -0.009 0.000 2.857 159 T HA 0.035 4.385 4.350 0.000 0.000 0.266 159 T C 2.010 176.663 174.700 -0.080 0.000 1.048 159 T CA 0.866 62.939 62.100 -0.045 0.000 1.139 159 T CB -0.234 68.602 68.868 -0.053 0.000 0.874 159 T HN 0.233 nan 8.240 nan 0.000 0.455 160 A N 1.147 123.892 122.820 -0.124 0.000 1.898 160 A HA 0.118 4.438 4.320 0.000 0.000 0.216 160 A C 2.575 180.108 177.584 -0.085 0.000 1.181 160 A CA 1.413 53.366 52.037 -0.139 0.000 0.620 160 A CB -1.004 17.885 19.000 -0.185 0.000 0.819 160 A HN 0.411 nan 8.150 nan 0.000 0.442 161 V N 0.251 120.122 119.914 -0.073 0.000 2.626 161 V HA -0.190 3.930 4.120 0.000 0.000 0.252 161 V C 2.514 178.486 176.094 -0.204 0.000 1.067 161 V CA 2.257 64.471 62.300 -0.144 0.000 1.081 161 V CB -0.538 31.232 31.823 -0.088 0.000 0.686 161 V HN 0.646 nan 8.190 nan 0.000 0.468 162 K N 0.746 121.077 120.400 -0.115 0.000 2.097 162 K HA -0.085 4.235 4.320 0.000 0.000 0.205 162 K C 1.875 178.421 176.600 -0.089 0.000 1.050 162 K CA 1.572 57.798 56.287 -0.102 0.000 0.938 162 K CB -0.504 31.964 32.500 -0.054 0.000 0.718 162 K HN 0.398 nan 8.250 nan 0.000 0.442 163 L N 0.370 121.568 121.223 -0.042 0.000 2.017 163 L HA -0.146 4.194 4.340 0.000 0.000 0.208 163 L C 2.469 179.370 176.870 0.051 0.000 1.073 163 L CA 1.270 56.134 54.840 0.040 0.000 0.745 163 L CB -0.515 41.603 42.059 0.099 0.000 0.894 163 L HN 0.255 nan 8.230 nan 0.000 0.432 164 L N 0.109 121.341 121.223 0.015 0.000 2.012 164 L HA -0.283 4.057 4.340 0.000 0.000 0.210 164 L C 2.853 179.605 176.870 -0.196 0.000 1.073 164 L CA 1.795 56.628 54.840 -0.011 0.000 0.748 164 L CB -0.337 41.614 42.059 -0.181 0.000 0.891 164 L HN 0.413 nan 8.230 nan 0.000 0.431 165 Q N -1.585 118.017 119.800 -0.330 0.000 2.224 165 Q HA -0.200 4.140 4.340 0.000 0.000 0.203 165 Q C 1.191 177.168 176.000 -0.038 0.000 0.970 165 Q CA 1.655 57.322 55.803 -0.227 0.000 0.865 165 Q CB -0.216 28.289 28.738 -0.388 0.000 0.922 165 Q HN 0.499 nan 8.270 nan 0.000 0.445 166 D N 0.936 121.265 120.400 -0.118 0.000 2.259 166 D HA 0.073 4.713 4.640 0.000 0.000 0.216 166 D C 1.847 178.071 176.300 -0.126 0.000 0.961 166 D CA 0.726 54.669 54.000 -0.095 0.000 0.878 166 D CB 0.192 40.940 40.800 -0.087 0.000 1.009 166 D HN 0.258 nan 8.370 nan 0.000 0.490 167 L N -0.326 120.717 121.223 -0.300 0.000 2.558 167 L HA 0.247 4.587 4.340 0.000 0.000 0.225 167 L C 1.061 177.324 176.870 -1.010 0.000 1.128 167 L CA 0.319 54.791 54.840 -0.614 0.000 0.868 167 L CB 0.046 41.694 42.059 -0.684 0.000 1.006 167 L HN 0.072 nan 8.230 nan 0.000 0.454 168 G N 0.188 108.311 108.800 -1.128 0.000 2.204 168 G HA2 -0.266 3.695 3.960 0.000 0.000 0.244 168 G HA3 -0.266 3.695 3.960 0.000 0.000 0.244 168 G C -0.128 174.262 174.900 -0.850 0.000 1.062 168 G CA -0.457 43.672 45.100 -1.618 0.000 0.798 168 G HN 0.087 nan 8.290 nan 0.000 0.496 169 F N -0.042 119.724 119.950 -0.306 0.000 2.370 169 F HA 0.466 4.993 4.527 0.000 0.000 0.319 169 F C 1.347 177.213 175.800 0.110 0.000 1.129 169 F CA -0.962 56.992 58.000 -0.077 0.000 1.109 169 F CB 0.774 39.718 39.000 -0.094 0.000 1.262 169 F HN 0.022 nan 8.300 nan 0.000 0.534 170 D N 0.258 120.899 120.400 0.401 0.000 2.349 170 D HA 0.290 4.930 4.640 0.000 0.000 0.214 170 D C 0.762 177.316 176.300 0.424 0.000 1.063 170 D CA 0.515 54.805 54.000 0.483 0.000 0.847 170 D CB 0.829 41.852 40.800 0.372 0.000 0.933 170 D HN 0.673 nan 8.370 nan 0.000 0.513 171 G N 0.152 109.086 108.800 0.223 0.000 2.317 171 G HA2 0.409 4.369 3.960 0.000 0.000 0.293 171 G HA3 0.409 4.369 3.960 0.000 0.000 0.293 171 G C -2.064 172.838 174.900 0.003 0.000 1.287 171 G CA -0.845 44.328 45.100 0.121 0.000 0.850 171 G HN 0.028 nan 8.290 nan 0.000 0.515 172 L N 0.222 121.436 121.223 -0.016 0.000 2.401 172 L HA 0.626 4.966 4.340 0.000 0.000 0.266 172 L C -1.437 175.421 176.870 -0.019 0.000 0.991 172 L CA -0.817 54.002 54.840 -0.034 0.000 0.818 172 L CB 2.505 44.575 42.059 0.018 0.000 1.321 172 L HN 0.664 nan 8.230 nan 0.000 0.413 173 D N 2.554 122.963 120.400 0.015 0.000 2.391 173 D HA 0.567 5.207 4.640 0.000 0.000 0.245 173 D C -1.061 175.350 176.300 0.186 0.000 1.069 173 D CA -0.210 53.818 54.000 0.046 0.000 0.831 173 D CB 1.473 42.294 40.800 0.036 0.000 1.204 173 D HN 0.324 nan 8.370 nan 0.000 0.503 174 I N 3.001 123.695 120.570 0.207 0.000 2.339 174 I HA 0.286 4.456 4.170 0.000 0.000 0.290 174 I C -0.719 175.575 176.117 0.295 0.000 0.994 174 I CA -0.786 60.708 61.300 0.323 0.000 1.191 174 I CB 1.621 39.843 38.000 0.370 0.000 1.343 174 I HN 0.267 nan 8.210 nan 0.000 0.458 175 D N 6.568 127.163 120.400 0.325 0.000 2.458 175 D HA 0.138 4.778 4.640 0.000 0.000 0.258 175 D C -1.044 175.351 176.300 0.158 0.000 1.134 175 D CA -0.154 54.009 54.000 0.271 0.000 0.915 175 D CB 0.803 41.816 40.800 0.355 0.000 1.028 175 D HN 0.339 nan 8.370 nan 0.000 0.508 176 W N 2.550 123.622 121.300 -0.379 0.000 2.283 176 W HA 0.379 5.039 4.660 0.000 0.000 0.317 176 W C -0.787 175.518 176.519 -0.356 0.000 1.042 176 W CA -1.108 55.826 57.345 -0.685 0.000 1.348 176 W CB 0.483 29.004 29.460 -1.565 0.000 1.216 176 W HN 0.080 nan 8.180 nan 0.000 0.404 177 E N 5.869 126.105 120.200 0.061 0.000 2.173 177 E HA 0.345 4.695 4.350 0.000 0.000 0.249 177 E C -1.476 174.971 176.600 -0.257 0.000 0.923 177 E CA -0.104 55.887 56.400 -0.682 0.000 0.754 177 E CB 0.776 29.898 29.700 -0.964 0.000 1.177 177 E HN 0.260 nan 8.360 nan 0.000 0.430 178 Y N 0.700 121.097 120.300 0.161 0.000 2.609 178 Y HA 0.385 4.935 4.550 0.000 0.000 0.336 178 Y C -2.331 173.377 175.900 -0.319 0.000 1.129 178 Y CA -2.860 55.173 58.100 -0.111 0.000 1.040 178 Y CB 1.632 40.022 38.460 -0.115 0.000 1.310 178 Y HN 0.264 nan 8.280 nan 0.000 0.460 179 P HA 0.087 nan 4.420 nan 0.000 0.264 179 P C -0.268 176.915 177.300 -0.195 0.000 1.193 179 P CA 0.395 63.079 63.100 -0.693 0.000 0.763 179 P CB 0.626 31.792 31.700 -0.890 0.000 0.810 180 E N 1.612 121.781 120.200 -0.051 0.000 2.460 180 E HA 0.046 4.396 4.350 0.000 0.000 0.200 180 E C 0.224 176.811 176.600 -0.021 0.000 1.011 180 E CA 0.131 56.527 56.400 -0.006 0.000 0.912 180 E CB 0.040 29.773 29.700 0.055 0.000 0.953 180 E HN 0.557 nan 8.360 nan 0.000 0.494 181 N N -1.099 117.580 118.700 -0.036 0.000 3.106 181 N HA 0.008 4.748 4.740 0.000 0.000 0.253 181 N C -0.222 175.263 175.510 -0.041 0.000 1.506 181 N CA -0.612 52.426 53.050 -0.021 0.000 0.876 181 N CB 0.503 38.996 38.487 0.011 0.000 1.452 181 N HN -0.253 nan 8.380 nan 0.000 0.542 182 D N -0.978 119.421 120.400 -0.002 0.000 2.123 182 D HA -0.210 4.430 4.640 0.000 0.000 0.196 182 D C 1.483 177.781 176.300 -0.003 0.000 0.992 182 D CA 1.689 55.703 54.000 0.024 0.000 0.833 182 D CB 0.219 41.078 40.800 0.099 0.000 0.954 182 D HN 0.573 nan 8.370 nan 0.000 0.455 183 Q N 0.306 120.120 119.800 0.023 0.000 2.050 183 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 183 Q C 2.093 178.112 176.000 0.031 0.000 0.980 183 Q CA 1.713 57.541 55.803 0.041 0.000 0.840 183 Q CB -0.260 28.512 28.738 0.055 0.000 0.898 183 Q HN 0.441 nan 8.270 nan 0.000 0.424 184 Q N -0.803 119.009 119.800 0.020 0.000 2.124 184 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 184 Q C 2.044 177.955 176.000 -0.148 0.000 0.977 184 Q CA 1.255 57.079 55.803 0.035 0.000 0.850 184 Q CB -0.266 28.498 28.738 0.044 0.000 0.901 184 Q HN 0.507 nan 8.270 nan 0.000 0.429 185 A N 1.396 124.061 122.820 -0.259 0.000 1.902 185 A HA -0.252 4.068 4.320 0.000 0.000 0.217 185 A C 1.681 179.039 177.584 -0.377 0.000 1.181 185 A CA 1.859 53.637 52.037 -0.433 0.000 0.623 185 A CB -0.764 17.797 19.000 -0.731 0.000 0.818 185 A HN 0.405 nan 8.150 nan 0.000 0.443 186 N N -0.238 118.317 118.700 -0.243 0.000 2.084 186 N HA -0.149 4.591 4.740 0.000 0.000 0.190 186 N C 1.164 176.708 175.510 0.057 0.000 1.030 186 N CA 1.338 54.383 53.050 -0.007 0.000 0.849 186 N CB -0.181 38.362 38.487 0.094 0.000 1.012 186 N HN 0.400 nan 8.380 nan 0.000 0.423 187 D N 0.323 120.776 120.400 0.089 0.000 2.144 187 D HA -0.152 4.488 4.640 0.000 0.000 0.199 187 D C 1.632 178.078 176.300 0.243 0.000 0.984 187 D CA 0.611 54.705 54.000 0.157 0.000 0.834 187 D CB -0.339 40.582 40.800 0.201 0.000 0.955 187 D HN 0.165 nan 8.370 nan 0.000 0.465 188 F N 1.719 121.688 119.950 0.031 0.000 2.095 188 F HA -0.188 4.339 4.527 0.000 0.000 0.298 188 F C 2.231 178.006 175.800 -0.042 0.000 1.104 188 F CA 0.602 58.610 58.000 0.012 0.000 1.232 188 F CB -0.724 38.110 39.000 -0.277 0.000 0.987 188 F HN -0.201 nan 8.300 nan 0.000 0.475 189 V N 0.703 120.635 119.914 0.029 0.000 2.343 189 V HA -0.313 3.808 4.120 0.000 0.000 0.247 189 V C 2.649 178.742 176.094 -0.001 0.000 1.051 189 V CA 1.867 64.131 62.300 -0.060 0.000 1.036 189 V CB -0.766 31.060 31.823 0.005 0.000 0.654 189 V HN 0.313 nan 8.190 nan 0.000 0.451 190 L N -0.892 120.363 121.223 0.053 0.000 2.083 190 L HA -0.181 4.159 4.340 0.000 0.000 0.209 190 L C 2.440 179.336 176.870 0.044 0.000 1.083 190 L CA 1.157 56.028 54.840 0.052 0.000 0.752 190 L CB -0.609 41.490 42.059 0.066 0.000 0.899 190 L HN 0.345 nan 8.230 nan 0.000 0.433 191 L N -0.039 121.219 121.223 0.058 0.000 2.017 191 L HA -0.192 4.148 4.340 0.000 0.000 0.208 191 L C 2.353 179.222 176.870 -0.002 0.000 1.073 191 L CA 1.699 56.540 54.840 0.002 0.000 0.745 191 L CB -0.431 41.618 42.059 -0.016 0.000 0.894 191 L HN 0.077 nan 8.230 nan 0.000 0.432 192 L N -0.382 120.834 121.223 -0.013 0.000 2.042 192 L HA -0.278 4.062 4.340 0.000 0.000 0.210 192 L C 2.678 179.538 176.870 -0.016 0.000 1.076 192 L CA 1.913 56.719 54.840 -0.057 0.000 0.749 192 L CB -0.644 41.291 42.059 -0.207 0.000 0.893 192 L HN 0.345 nan 8.230 nan 0.000 0.432 193 K N 0.050 120.446 120.400 -0.008 0.000 2.057 193 K HA -0.247 4.074 4.320 0.000 0.000 0.207 193 K C 2.080 178.707 176.600 0.044 0.000 1.049 193 K CA 1.507 57.805 56.287 0.018 0.000 0.931 193 K CB 0.071 32.584 32.500 0.022 0.000 0.714 193 K HN 0.038 nan 8.250 nan 0.000 0.440 194 E N 0.192 120.423 120.200 0.052 0.000 2.077 194 E HA -0.127 4.223 4.350 0.000 0.000 0.193 194 E C 1.790 178.451 176.600 0.102 0.000 0.989 194 E CA 1.160 57.606 56.400 0.076 0.000 0.800 194 E CB -0.058 29.690 29.700 0.080 0.000 0.746 194 E HN 0.145 nan 8.360 nan 0.000 0.452 195 V N 0.433 120.414 119.914 0.112 0.000 2.307 195 V HA -0.227 3.893 4.120 0.000 0.000 0.245 195 V C 2.421 178.580 176.094 0.108 0.000 1.045 195 V CA 1.908 64.294 62.300 0.143 0.000 1.024 195 V CB -0.536 31.392 31.823 0.174 0.000 0.651 195 V HN 0.164 nan 8.190 nan 0.000 0.449 196 R N 0.799 121.346 120.500 0.078 0.000 2.103 196 R HA -0.171 4.169 4.340 0.000 0.000 0.242 196 R C 2.270 178.628 176.300 0.098 0.000 1.142 196 R CA 2.562 58.708 56.100 0.077 0.000 0.960 196 R CB -1.269 29.064 30.300 0.055 0.000 0.858 196 R HN 0.542 nan 8.270 nan 0.000 0.439 197 T N 0.050 114.658 114.554 0.090 0.000 2.746 197 T HA -0.070 4.280 4.350 0.000 0.000 0.267 197 T C 1.775 176.543 174.700 0.112 0.000 1.039 197 T CA 1.458 63.614 62.100 0.093 0.000 1.142 197 T CB -0.481 68.434 68.868 0.079 0.000 0.866 197 T HN 0.437 nan 8.240 nan 0.000 0.444 198 A N 1.060 123.951 122.820 0.118 0.000 1.930 198 A HA 0.071 4.391 4.320 0.000 0.000 0.217 198 A C 2.292 179.980 177.584 0.174 0.000 1.175 198 A CA 1.030 53.147 52.037 0.133 0.000 0.627 198 A CB -0.788 18.284 19.000 0.120 0.000 0.815 198 A HN 0.459 nan 8.150 nan 0.000 0.443 199 L N -0.443 120.883 121.223 0.172 0.000 2.046 199 L HA -0.191 4.149 4.340 0.000 0.000 0.208 199 L C 2.015 179.075 176.870 0.317 0.000 1.077 199 L CA 1.436 56.424 54.840 0.245 0.000 0.747 199 L CB -0.573 41.611 42.059 0.209 0.000 0.896 199 L HN 0.309 nan 8.230 nan 0.000 0.432 200 D N -0.660 119.869 120.400 0.214 0.000 2.144 200 D HA -0.125 4.515 4.640 0.000 0.000 0.200 200 D C 2.395 178.786 176.300 0.152 0.000 0.978 200 D CA 1.211 55.318 54.000 0.178 0.000 0.833 200 D CB -0.003 40.877 40.800 0.133 0.000 0.961 200 D HN 0.155 nan 8.370 nan 0.000 0.470 201 S N -0.005 115.784 115.700 0.148 0.000 2.355 201 S HA -0.170 4.300 4.470 0.000 0.000 0.222 201 S C 1.854 176.524 174.600 0.118 0.000 1.031 201 S CA 0.579 58.847 58.200 0.114 0.000 0.993 201 S CB -0.412 62.854 63.200 0.109 0.000 0.859 201 S HN 0.351 nan 8.310 nan 0.000 0.453 202 Y N 2.217 122.579 120.300 0.102 0.000 2.165 202 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 202 Y C 2.723 178.716 175.900 0.154 0.000 1.155 202 Y CA 1.628 59.790 58.100 0.104 0.000 1.164 202 Y CB -0.829 37.681 38.460 0.083 0.000 0.978 202 Y HN 0.252 nan 8.280 nan 0.000 0.513 203 S N -0.015 115.753 115.700 0.112 0.000 2.368 203 S HA -0.179 4.291 4.470 0.000 0.000 0.225 203 S C 2.265 176.815 174.600 -0.084 0.000 1.030 203 S CA 1.266 59.500 58.200 0.057 0.000 0.999 203 S CB -0.890 62.415 63.200 0.174 0.000 0.844 203 S HN 0.654 nan 8.310 nan 0.000 0.459 204 A N 0.767 123.567 122.820 -0.032 0.000 1.972 204 A HA 0.229 4.549 4.320 0.000 0.000 0.219 204 A C 2.307 179.844 177.584 -0.078 0.000 1.169 204 A CA 1.804 53.817 52.037 -0.040 0.000 0.635 204 A CB -0.971 18.027 19.000 -0.003 0.000 0.810 204 A HN 0.734 nan 8.150 nan 0.000 0.446 205 A N -0.621 122.127 122.820 -0.120 0.000 1.943 205 A HA 0.076 4.396 4.320 0.000 0.000 0.213 205 A C 1.441 178.907 177.584 -0.197 0.000 1.181 205 A CA 1.299 53.258 52.037 -0.130 0.000 0.653 205 A CB -0.142 18.801 19.000 -0.095 0.000 0.833 205 A HN 0.578 nan 8.150 nan 0.000 0.451 206 N N -1.627 116.847 118.700 -0.376 0.000 2.160 206 N HA 0.425 5.165 4.740 0.000 0.000 0.226 206 N C 0.115 175.448 175.510 -0.295 0.000 1.256 206 N CA 0.644 53.469 53.050 -0.376 0.000 0.890 206 N CB 1.225 39.386 38.487 -0.544 0.000 1.116 206 N HN 0.336 nan 8.380 nan 0.000 0.517 207 A N 0.112 122.795 122.820 -0.229 0.000 2.543 207 A HA 0.592 4.912 4.320 0.000 0.000 0.279 207 A C 1.135 178.648 177.584 -0.119 0.000 0.917 207 A CA -0.012 51.951 52.037 -0.123 0.000 1.036 207 A CB -0.464 18.541 19.000 0.009 0.000 1.227 207 A HN 0.130 nan 8.150 nan 0.000 0.503 208 G N -0.521 108.217 108.800 -0.104 0.000 2.361 208 G HA2 0.088 4.048 3.960 0.000 0.000 0.294 208 G HA3 0.088 4.048 3.960 0.000 0.000 0.294 208 G C 1.626 176.478 174.900 -0.081 0.000 1.004 208 G CA 1.310 46.361 45.100 -0.081 0.000 0.870 208 G HN 2.282 nan 8.290 nan 0.000 0.510 209 G N -1.745 107.002 108.800 -0.088 0.000 2.176 209 G HA2 -0.134 3.826 3.960 0.000 0.000 0.253 209 G HA3 -0.134 3.826 3.960 0.000 0.000 0.253 209 G C 0.435 175.262 174.900 -0.122 0.000 0.979 209 G CA 1.100 46.156 45.100 -0.073 0.000 0.641 209 G HN 1.889 nan 8.290 nan 0.000 0.530 210 Q N 0.449 120.116 119.800 -0.222 0.000 2.348 210 Q HA 0.213 4.553 4.340 0.000 0.000 0.331 210 Q C 0.294 176.018 176.000 -0.460 0.000 1.099 210 Q CA 0.449 56.032 55.803 -0.366 0.000 1.021 210 Q CB 0.095 28.487 28.738 -0.576 0.000 1.166 210 Q HN 0.641 nan 8.270 nan 0.000 0.393 211 H N 4.760 123.617 119.070 -0.354 0.000 2.911 211 H HA 0.264 4.820 4.556 0.000 0.000 0.273 211 H C -1.121 174.078 175.328 -0.215 0.000 1.157 211 H CA -0.434 55.483 56.048 -0.219 0.000 1.402 211 H CB -0.274 29.445 29.762 -0.072 0.000 1.463 211 H HN 0.449 nan 8.280 nan 0.000 0.475 212 F N 4.408 124.217 119.950 -0.235 0.000 2.418 212 F HA 0.187 4.714 4.527 0.000 0.000 0.341 212 F C 0.255 175.827 175.800 -0.379 0.000 1.120 212 F CA -0.505 57.396 58.000 -0.164 0.000 1.232 212 F CB 0.514 39.513 39.000 -0.002 0.000 1.175 212 F HN 0.386 nan 8.300 nan 0.000 0.569 213 L N 3.233 124.484 121.223 0.047 0.000 2.379 213 L HA 0.514 4.854 4.340 0.000 0.000 0.269 213 L C -0.832 176.005 176.870 -0.054 0.000 1.084 213 L CA -0.910 53.908 54.840 -0.037 0.000 0.802 213 L CB 1.289 43.392 42.059 0.073 0.000 1.175 213 L HN 0.404 nan 8.230 nan 0.000 0.448 214 L N 2.172 123.323 121.223 -0.120 0.000 2.441 214 L HA 0.629 4.969 4.340 0.000 0.000 0.270 214 L C -0.269 176.432 176.870 -0.283 0.000 0.973 214 L CA 0.180 54.939 54.840 -0.134 0.000 0.842 214 L CB 1.831 43.844 42.059 -0.078 0.000 1.239 214 L HN 0.780 nan 8.230 nan 0.000 0.406 215 T N 1.796 116.153 114.554 -0.328 0.000 2.838 215 T HA 0.915 5.265 4.350 0.000 0.000 0.292 215 T C -0.625 173.910 174.700 -0.275 0.000 1.113 215 T CA -0.221 61.592 62.100 -0.478 0.000 1.008 215 T CB 1.691 70.088 68.868 -0.785 0.000 1.259 215 T HN 1.065 nan 8.240 nan 0.000 0.520 216 V N -2.099 117.659 119.914 -0.259 0.000 2.971 216 V HA 0.947 5.068 4.120 0.000 0.000 0.309 216 V C -0.163 175.989 176.094 0.097 0.000 1.130 216 V CA -1.287 60.979 62.300 -0.057 0.000 0.964 216 V CB 1.145 32.879 31.823 -0.149 0.000 1.029 216 V HN 1.514 nan 8.190 nan 0.000 0.427 217 A N 2.873 125.835 122.820 0.237 0.000 2.363 217 A HA 0.832 5.152 4.320 0.000 0.000 0.270 217 A C 0.481 178.259 177.584 0.323 0.000 1.121 217 A CA 0.306 52.536 52.037 0.322 0.000 0.800 217 A CB 0.283 19.528 19.000 0.408 0.000 1.052 217 A HN 2.043 nan 8.150 nan 0.000 0.493 218 S N 2.840 118.737 115.700 0.328 0.000 2.526 218 S HA 0.799 5.269 4.470 0.000 0.000 0.293 218 S C -2.973 171.840 174.600 0.355 0.000 1.092 218 S CA -1.550 56.890 58.200 0.400 0.000 0.980 218 S CB 2.034 65.534 63.200 0.501 0.000 1.048 218 S HN 0.565 nan 8.310 nan 0.000 0.483 219 P HA 0.265 nan 4.420 nan 0.000 0.271 219 P C 0.120 177.539 177.300 0.197 0.000 1.218 219 P CA -0.333 62.910 63.100 0.238 0.000 0.780 219 P CB 1.111 32.796 31.700 -0.025 0.000 0.901 220 A N 2.606 125.468 122.820 0.070 0.000 2.252 220 A HA 0.320 4.640 4.320 0.000 0.000 0.213 220 A C 1.325 178.842 177.584 -0.111 0.000 1.188 220 A CA 0.410 52.478 52.037 0.051 0.000 0.863 220 A CB -0.573 18.499 19.000 0.121 0.000 0.893 220 A HN 0.625 nan 8.150 nan 0.000 0.495 221 G N 0.953 109.613 108.800 -0.234 0.000 2.354 221 G HA2 0.406 4.367 3.960 0.000 0.000 0.266 221 G HA3 0.406 4.367 3.960 0.000 0.000 0.266 221 G C -1.424 173.407 174.900 -0.115 0.000 1.242 221 G CA -0.754 44.210 45.100 -0.227 0.000 0.923 221 G HN 0.072 nan 8.290 nan 0.000 0.476 222 P HA -0.162 nan 4.420 nan 0.000 0.216 222 P C 1.354 178.594 177.300 -0.100 0.000 1.157 222 P CA 1.140 64.201 63.100 -0.066 0.000 0.880 222 P CB 0.327 32.011 31.700 -0.028 0.000 0.791 223 D N -0.801 119.554 120.400 -0.075 0.000 2.149 223 D HA -0.159 4.481 4.640 0.000 0.000 0.198 223 D C 1.795 178.005 176.300 -0.149 0.000 0.990 223 D CA 1.157 55.101 54.000 -0.094 0.000 0.839 223 D CB -0.290 40.469 40.800 -0.068 0.000 0.948 223 D HN 0.185 nan 8.370 nan 0.000 0.460 224 K N 0.637 120.899 120.400 -0.230 0.000 2.062 224 K HA 0.016 4.336 4.320 0.000 0.000 0.205 224 K C 2.437 178.912 176.600 -0.209 0.000 1.051 224 K CA 0.228 56.332 56.287 -0.305 0.000 0.941 224 K CB -0.494 31.632 32.500 -0.623 0.000 0.719 224 K HN 0.279 nan 8.250 nan 0.000 0.440 225 I N 1.478 121.922 120.570 -0.210 0.000 2.208 225 I HA -0.292 3.878 4.170 0.000 0.000 0.245 225 I C 2.102 178.101 176.117 -0.197 0.000 1.097 225 I CA 1.401 62.553 61.300 -0.248 0.000 1.363 225 I CB -0.292 37.456 38.000 -0.420 0.000 1.051 225 I HN 0.147 nan 8.210 nan 0.000 0.413 226 K N 0.309 120.614 120.400 -0.158 0.000 2.280 226 K HA -0.102 4.218 4.320 0.000 0.000 0.202 226 K C 1.973 178.537 176.600 -0.059 0.000 1.047 226 K CA 0.944 57.168 56.287 -0.106 0.000 0.942 226 K CB -0.086 32.361 32.500 -0.089 0.000 0.739 226 K HN 0.200 nan 8.250 nan 0.000 0.457 227 V N 1.823 121.693 119.914 -0.073 0.000 2.548 227 V HA -0.102 4.018 4.120 0.000 0.000 0.249 227 V C 1.196 177.265 176.094 -0.042 0.000 1.055 227 V CA 0.845 63.111 62.300 -0.056 0.000 1.065 227 V CB -0.403 31.360 31.823 -0.099 0.000 0.681 227 V HN 0.204 nan 8.190 nan 0.000 0.462 228 L N 0.247 121.450 121.223 -0.034 0.000 2.461 228 L HA 0.153 4.493 4.340 0.000 0.000 0.272 228 L C 0.320 177.281 176.870 0.152 0.000 1.197 228 L CA 0.186 55.035 54.840 0.014 0.000 0.836 228 L CB -0.142 41.975 42.059 0.098 0.000 1.105 228 L HN 0.300 nan 8.230 nan 0.000 0.477 229 H N 3.836 122.923 119.070 0.029 0.000 2.788 229 H HA 0.164 4.720 4.556 0.000 0.000 0.254 229 H C 0.844 176.223 175.328 0.084 0.000 1.541 229 H CA -0.594 55.471 56.048 0.028 0.000 1.295 229 H CB 0.595 30.365 29.762 0.013 0.000 1.592 229 H HN 0.593 nan 8.280 nan 0.000 0.545 230 L N 1.254 122.602 121.223 0.210 0.000 1.990 230 L HA -0.266 4.074 4.340 0.000 0.000 0.213 230 L C 2.294 179.322 176.870 0.265 0.000 1.072 230 L CA 1.609 56.600 54.840 0.251 0.000 0.755 230 L CB -0.304 41.786 42.059 0.052 0.000 0.889 230 L HN 0.507 nan 8.230 nan 0.000 0.432 231 K N -0.247 120.240 120.400 0.145 0.000 2.026 231 K HA -0.169 4.151 4.320 0.000 0.000 0.208 231 K C 1.804 178.479 176.600 0.124 0.000 1.048 231 K CA 1.551 57.911 56.287 0.122 0.000 0.929 231 K CB -0.213 32.321 32.500 0.058 0.000 0.713 231 K HN 0.282 nan 8.250 nan 0.000 0.439 232 D N 0.666 121.130 120.400 0.108 0.000 2.144 232 D HA -0.144 4.496 4.640 0.000 0.000 0.199 232 D C 1.882 178.211 176.300 0.049 0.000 0.984 232 D CA 1.289 55.336 54.000 0.078 0.000 0.834 232 D CB -0.040 40.818 40.800 0.096 0.000 0.955 232 D HN 0.197 nan 8.370 nan 0.000 0.465 233 M N 0.113 119.753 119.600 0.065 0.000 2.099 233 M HA -0.146 4.334 4.480 0.000 0.000 0.262 233 M C 1.871 178.148 176.300 -0.038 0.000 1.067 233 M CA 1.155 56.401 55.300 -0.089 0.000 1.124 233 M CB -0.139 32.371 32.600 -0.151 0.000 1.353 233 M HN -0.156 nan 8.290 nan 0.000 0.410 234 D N 0.258 120.818 120.400 0.267 0.000 2.158 234 D HA -0.255 4.385 4.640 0.000 0.000 0.197 234 D C 1.947 178.333 176.300 0.142 0.000 0.995 234 D CA 1.371 55.578 54.000 0.345 0.000 0.846 234 D CB -0.078 40.991 40.800 0.448 0.000 0.941 234 D HN 0.406 nan 8.370 nan 0.000 0.456 235 Q N -0.865 118.989 119.800 0.091 0.000 2.291 235 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 235 Q C 1.284 177.298 176.000 0.025 0.000 0.976 235 Q CA 0.988 56.825 55.803 0.056 0.000 0.875 235 Q CB 0.139 28.904 28.738 0.046 0.000 0.927 235 Q HN 0.249 nan 8.270 nan 0.000 0.450 236 Q N -0.384 119.402 119.800 -0.024 0.000 2.356 236 Q HA 0.239 4.579 4.340 0.000 0.000 0.205 236 Q C 0.017 175.967 176.000 -0.083 0.000 0.901 236 Q CA 0.242 56.015 55.803 -0.049 0.000 0.938 236 Q CB 0.695 29.376 28.738 -0.095 0.000 1.081 236 Q HN 0.341 nan 8.270 nan 0.000 0.517 237 L N 0.639 121.789 121.223 -0.121 0.000 2.334 237 L HA 0.288 4.628 4.340 0.000 0.000 0.275 237 L C 0.977 177.821 176.870 -0.044 0.000 1.036 237 L CA -0.494 54.231 54.840 -0.191 0.000 0.807 237 L CB 1.127 42.896 42.059 -0.482 0.000 1.231 237 L HN -0.122 nan 8.230 nan 0.000 0.438 238 D N 1.367 121.726 120.400 -0.069 0.000 2.183 238 D HA 0.078 4.718 4.640 0.000 0.000 0.205 238 D C -0.261 176.201 176.300 0.270 0.000 0.962 238 D CA 1.381 55.447 54.000 0.110 0.000 0.849 238 D CB 0.577 41.437 40.800 0.101 0.000 0.978 238 D HN 0.352 nan 8.370 nan 0.000 0.488 239 F N -2.396 117.551 119.950 -0.006 0.000 2.842 239 F HA 0.471 4.998 4.527 0.000 0.000 0.319 239 F C -2.252 173.564 175.800 0.027 0.000 1.159 239 F CA -1.683 56.368 58.000 0.085 0.000 0.902 239 F CB 0.418 39.446 39.000 0.046 0.000 1.311 239 F HN -0.343 nan 8.300 nan 0.000 0.453 240 W N 1.493 122.912 121.300 0.198 0.000 2.587 240 W HA 0.563 5.223 4.660 0.000 0.000 0.324 240 W C -0.846 175.737 176.519 0.106 0.000 1.040 240 W CA -0.715 56.663 57.345 0.054 0.000 1.222 240 W CB 1.544 30.948 29.460 -0.092 0.000 1.381 240 W HN 0.313 nan 8.180 nan 0.000 0.483 241 N N 3.621 122.510 118.700 0.315 0.000 2.527 241 N HA 0.190 4.930 4.740 0.000 0.000 0.236 241 N C -1.051 174.569 175.510 0.184 0.000 0.999 241 N CA -0.560 52.638 53.050 0.246 0.000 0.935 241 N CB 1.297 39.945 38.487 0.269 0.000 1.132 241 N HN 0.373 nan 8.380 nan 0.000 0.511 242 L N 2.778 124.045 121.223 0.074 0.000 2.418 242 L HA 0.238 4.578 4.340 0.000 0.000 0.274 242 L C 0.411 177.250 176.870 -0.052 0.000 1.135 242 L CA 0.265 55.107 54.840 0.004 0.000 0.870 242 L CB 0.239 42.253 42.059 -0.076 0.000 1.154 242 L HN 0.431 nan 8.230 nan 0.000 0.462 243 M N 6.468 126.013 119.600 -0.090 0.000 3.237 243 M HA 0.213 4.693 4.480 0.000 0.000 0.266 243 M C 0.700 176.630 176.300 -0.617 0.000 1.456 243 M CA -0.010 54.971 55.300 -0.531 0.000 1.593 243 M CB 0.051 32.507 32.600 -0.240 0.000 1.129 243 M HN 0.791 nan 8.290 nan 0.000 0.547 244 A N 3.414 125.919 122.820 -0.525 0.000 3.074 244 A HA 0.394 4.715 4.320 0.000 0.000 0.251 244 A C -0.700 176.603 177.584 -0.469 0.000 1.695 244 A CA -0.190 51.721 52.037 -0.210 0.000 1.343 244 A CB -0.910 18.076 19.000 -0.023 0.000 1.078 244 A HN 0.739 nan 8.150 nan 0.000 0.644 245 Y N -4.676 115.442 120.300 -0.305 0.000 0.000 245 Y HA 0.535 5.085 4.550 0.000 0.000 0.000 245 Y C -0.296 175.536 175.900 -0.114 0.000 0.000 245 Y CA -1.903 55.961 58.100 -0.394 0.000 0.000 245 Y CB 0.166 38.570 38.460 -0.094 0.000 0.000 245 Y HN 0.167 nan 8.280 nan 0.000 0.000 246 D N -0.562 120.041 120.400 0.339 0.000 2.870 246 D HA -0.201 4.439 4.640 0.000 0.000 0.228 246 D C 0.207 176.722 176.300 0.358 0.000 1.147 246 D CA 1.044 55.278 54.000 0.390 0.000 0.757 246 D CB -1.248 39.848 40.800 0.494 0.000 1.091 246 D HN 0.641 nan 8.370 nan 0.000 0.429 247 Y N -0.803 119.619 120.300 0.204 0.000 2.516 247 Y HA 0.351 4.902 4.550 0.000 0.000 0.291 247 Y C 1.616 177.706 175.900 0.317 0.000 1.131 247 Y CA 0.527 58.736 58.100 0.181 0.000 1.281 247 Y CB 0.184 38.812 38.460 0.280 0.000 1.013 247 Y HN 0.250 nan 8.280 nan 0.000 0.554 248 A N -1.354 121.743 122.820 0.463 0.000 2.549 248 A HA 0.821 5.141 4.320 0.000 0.000 0.297 248 A C 0.104 177.971 177.584 0.472 0.000 1.061 248 A CA 0.039 52.349 52.037 0.455 0.000 0.690 248 A CB 1.226 20.460 19.000 0.390 0.000 1.287 248 A HN 0.251 nan 8.150 nan 0.000 0.402 249 G N -0.731 108.348 108.800 0.464 0.000 2.435 249 G HA2 0.536 4.496 3.960 0.000 0.000 0.296 249 G HA3 0.536 4.496 3.960 0.000 0.000 0.296 249 G C 0.890 175.915 174.900 0.210 0.000 1.240 249 G CA 0.824 46.044 45.100 0.199 0.000 0.872 249 G HN 1.812 nan 8.290 nan 0.000 0.480 250 S N -0.795 114.962 115.700 0.094 0.000 2.440 250 S HA -0.015 4.455 4.470 0.000 0.000 0.238 250 S C 1.585 176.229 174.600 0.073 0.000 1.010 250 S CA 1.781 60.030 58.200 0.081 0.000 0.972 250 S CB -0.383 62.760 63.200 -0.096 0.000 0.774 250 S HN 0.381 nan 8.310 nan 0.000 0.501 251 F N 2.176 122.249 119.950 0.204 0.000 2.765 251 F HA 0.380 4.907 4.527 0.000 0.000 0.302 251 F C 1.110 177.042 175.800 0.220 0.000 1.111 251 F CA -0.317 57.789 58.000 0.177 0.000 1.359 251 F CB -0.032 39.031 39.000 0.105 0.000 1.097 251 F HN 0.054 nan 8.300 nan 0.000 0.577 252 S N -0.454 115.515 115.700 0.449 0.000 2.565 252 S HA 0.106 4.576 4.470 0.000 0.000 0.274 252 S C 1.337 176.167 174.600 0.383 0.000 1.309 252 S CA -0.436 57.996 58.200 0.386 0.000 1.043 252 S CB 1.582 65.006 63.200 0.373 0.000 0.939 252 S HN 0.117 nan 8.310 nan 0.000 0.504 253 S N 1.506 117.352 115.700 0.245 0.000 2.383 253 S HA 0.066 4.536 4.470 0.000 0.000 0.227 253 S C 0.553 175.286 174.600 0.221 0.000 1.026 253 S CA 0.925 59.228 58.200 0.172 0.000 0.981 253 S CB -0.227 63.026 63.200 0.089 0.000 0.818 253 S HN 0.484 nan 8.310 nan 0.000 0.472 254 L N 0.423 121.777 121.223 0.219 0.000 2.309 254 L HA 0.441 4.781 4.340 0.000 0.000 0.261 254 L C 0.188 177.004 176.870 -0.090 0.000 1.021 254 L CA -0.951 53.985 54.840 0.161 0.000 0.823 254 L CB 1.749 43.809 42.059 0.002 0.000 1.366 254 L HN 0.048 nan 8.230 nan 0.000 0.423 255 S N -0.374 115.089 115.700 -0.395 0.000 2.579 255 S HA 0.707 5.177 4.470 0.000 0.000 0.275 255 S C -0.033 174.003 174.600 -0.939 0.000 1.345 255 S CA 0.111 57.481 58.200 -1.383 0.000 1.031 255 S CB 1.286 63.813 63.200 -1.121 0.000 0.892 255 S HN 0.927 nan 8.310 nan 0.000 0.529 256 G N 0.410 108.572 108.800 -1.063 0.000 2.550 256 G HA2 0.446 4.406 3.960 0.000 0.000 0.293 256 G HA3 0.446 4.406 3.960 0.000 0.000 0.293 256 G C -1.701 172.988 174.900 -0.352 0.000 1.402 256 G CA -0.946 43.828 45.100 -0.542 0.000 0.784 256 G HN 0.781 nan 8.290 nan 0.000 0.482 257 H N 0.376 119.442 119.070 -0.007 0.000 2.610 257 H HA 0.196 4.752 4.556 0.000 0.000 0.336 257 H C 0.892 176.338 175.328 0.196 0.000 1.087 257 H CA 0.408 56.504 56.048 0.080 0.000 1.405 257 H CB 2.032 31.831 29.762 0.062 0.000 1.460 257 H HN 0.714 nan 8.280 nan 0.000 0.538 258 Q N 1.556 121.526 119.800 0.283 0.000 2.392 258 Q HA 0.303 4.643 4.340 0.000 0.000 0.203 258 Q C 0.564 176.471 176.000 -0.154 0.000 0.917 258 Q CA 0.619 56.546 55.803 0.207 0.000 0.939 258 Q CB 0.872 29.739 28.738 0.214 0.000 1.063 258 Q HN 0.509 nan 8.270 nan 0.000 0.516 259 A N 1.422 124.161 122.820 -0.135 0.000 2.538 259 A HA 0.146 4.466 4.320 0.000 0.000 0.276 259 A C -0.561 176.956 177.584 -0.111 0.000 0.908 259 A CA -0.708 51.091 52.037 -0.396 0.000 1.042 259 A CB -0.220 18.657 19.000 -0.205 0.000 1.218 259 A HN 0.444 nan 8.150 nan 0.000 0.517 260 N N 0.430 119.187 118.700 0.094 0.000 2.454 260 N HA 0.095 4.835 4.740 0.000 0.000 0.254 260 N C 0.850 176.375 175.510 0.026 0.000 1.228 260 N CA 0.239 53.315 53.050 0.044 0.000 0.900 260 N CB 1.369 39.897 38.487 0.068 0.000 1.089 260 N HN -0.059 nan 8.380 nan 0.000 0.449 261 V N 0.951 120.735 119.914 -0.216 0.000 2.535 261 V HA -0.051 4.069 4.120 0.000 0.000 0.246 261 V C -0.085 175.704 176.094 -0.508 0.000 1.045 261 V CA 1.275 63.262 62.300 -0.522 0.000 1.058 261 V CB -0.746 30.425 31.823 -1.086 0.000 0.689 261 V HN 0.599 nan 8.190 nan 0.000 0.461 262 Y N -0.797 119.458 120.300 -0.074 0.000 2.562 262 Y HA 0.476 5.026 4.550 0.000 0.000 0.343 262 Y C 0.212 176.105 175.900 -0.011 0.000 1.025 262 Y CA -2.000 56.079 58.100 -0.035 0.000 1.082 262 Y CB 0.588 39.021 38.460 -0.045 0.000 1.264 262 Y HN -0.013 nan 8.280 nan 0.000 0.478 263 N N 1.064 119.874 118.700 0.184 0.000 2.518 263 N HA 0.003 4.743 4.740 0.000 0.000 0.266 263 N C -1.135 174.419 175.510 0.072 0.000 1.196 263 N CA 0.030 53.133 53.050 0.089 0.000 0.947 263 N CB 0.498 39.012 38.487 0.045 0.000 1.098 263 N HN 0.577 nan 8.380 nan 0.000 0.450 264 D N 1.426 121.857 120.400 0.052 0.000 2.456 264 D HA 0.089 4.729 4.640 0.000 0.000 0.219 264 D C 0.758 177.065 176.300 0.011 0.000 1.126 264 D CA -0.252 53.769 54.000 0.034 0.000 0.890 264 D CB 0.359 41.190 40.800 0.051 0.000 1.025 264 D HN 0.695 nan 8.370 nan 0.000 0.511 265 T N -0.338 114.215 114.554 -0.002 0.000 2.977 265 T HA -0.175 4.176 4.350 0.000 0.000 0.271 265 T C 1.647 176.339 174.700 -0.014 0.000 1.105 265 T CA 1.251 63.343 62.100 -0.013 0.000 1.116 265 T CB -0.120 68.735 68.868 -0.022 0.000 0.878 265 T HN 0.257 nan 8.240 nan 0.000 0.509 266 S N 0.521 116.216 115.700 -0.008 0.000 2.528 266 S HA 0.161 4.631 4.470 0.000 0.000 0.219 266 S C 0.882 175.475 174.600 -0.013 0.000 0.985 266 S CA -0.079 58.115 58.200 -0.010 0.000 0.914 266 S CB -0.232 62.965 63.200 -0.006 0.000 0.776 266 S HN 0.478 nan 8.310 nan 0.000 0.526 267 N N 1.078 119.772 118.700 -0.010 0.000 2.679 267 N HA 0.266 5.007 4.740 0.000 0.000 0.240 267 N C -2.433 173.066 175.510 -0.018 0.000 1.537 267 N CA -1.489 51.549 53.050 -0.021 0.000 0.793 267 N CB 1.147 39.620 38.487 -0.024 0.000 1.391 267 N HN 0.007 nan 8.380 nan 0.000 0.524 268 P HA -0.154 nan 4.420 nan 0.000 0.217 268 P C 1.503 178.776 177.300 -0.045 0.000 1.148 268 P CA 0.765 63.848 63.100 -0.029 0.000 0.828 268 P CB 0.581 32.259 31.700 -0.037 0.000 0.783 269 L N 0.345 121.535 121.223 -0.056 0.000 2.265 269 L HA -0.124 4.216 4.340 0.000 0.000 0.215 269 L C 2.632 179.448 176.870 -0.090 0.000 1.117 269 L CA 1.897 56.694 54.840 -0.072 0.000 0.782 269 L CB -0.957 41.059 42.059 -0.072 0.000 0.914 269 L HN 0.155 nan 8.230 nan 0.000 0.441 270 S N -2.114 113.532 115.700 -0.090 0.000 2.527 270 S HA -0.035 4.435 4.470 0.000 0.000 0.222 270 S C 1.094 175.690 174.600 -0.006 0.000 0.985 270 S CA 0.391 58.505 58.200 -0.142 0.000 0.921 270 S CB -0.386 62.697 63.200 -0.194 0.000 0.772 270 S HN 0.443 nan 8.310 nan 0.000 0.529 271 T N -0.305 114.274 114.554 0.043 0.000 3.390 271 T HA 0.451 4.801 4.350 0.000 0.000 0.351 271 T C -1.905 172.786 174.700 -0.014 0.000 1.759 271 T CA -1.540 60.620 62.100 0.099 0.000 1.561 271 T CB 1.258 70.198 68.868 0.119 0.000 1.011 271 T HN 0.028 nan 8.240 nan 0.000 0.689 272 P HA 0.039 nan 4.420 nan 0.000 0.222 272 P C -0.242 176.635 177.300 -0.705 0.000 1.147 272 P CA 0.626 63.533 63.100 -0.322 0.000 0.790 272 P CB 0.023 31.596 31.700 -0.213 0.000 0.780 273 F N -0.145 119.740 119.950 -0.109 0.000 2.650 273 F HA 0.438 4.965 4.527 0.000 0.000 0.320 273 F C 0.187 175.822 175.800 -0.275 0.000 1.091 273 F CA -0.890 56.915 58.000 -0.325 0.000 0.962 273 F CB 1.417 39.971 39.000 -0.743 0.000 1.363 273 F HN -0.172 nan 8.300 nan 0.000 0.482 274 N N -2.669 115.964 118.700 -0.113 0.000 2.446 274 N HA 0.295 5.035 4.740 0.000 0.000 0.272 274 N C -0.696 174.828 175.510 0.024 0.000 1.127 274 N CA -0.674 52.392 53.050 0.028 0.000 0.896 274 N CB 1.581 40.105 38.487 0.062 0.000 1.658 274 N HN 0.372 nan 8.380 nan 0.000 0.483 275 T N -0.024 114.610 114.554 0.134 0.000 2.788 275 T HA -0.211 4.139 4.350 0.000 0.000 0.268 275 T C 1.439 176.203 174.700 0.106 0.000 1.044 275 T CA 1.814 63.996 62.100 0.137 0.000 1.139 275 T CB -0.300 68.628 68.868 0.101 0.000 0.867 275 T HN 0.652 nan 8.240 nan 0.000 0.454 276 Q N 1.126 120.964 119.800 0.064 0.000 2.077 276 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 276 Q C 2.307 178.385 176.000 0.131 0.000 0.989 276 Q CA 2.100 58.000 55.803 0.161 0.000 0.853 276 Q CB -1.000 27.881 28.738 0.238 0.000 0.907 276 Q HN 0.430 nan 8.270 nan 0.000 0.418 277 T N 0.265 114.874 114.554 0.090 0.000 2.720 277 T HA -0.188 4.162 4.350 0.000 0.000 0.268 277 T C 1.661 176.386 174.700 0.041 0.000 1.037 277 T CA 1.510 63.641 62.100 0.051 0.000 1.144 277 T CB -0.630 68.250 68.868 0.020 0.000 0.864 277 T HN 0.502 nan 8.240 nan 0.000 0.444 278 A N 1.099 123.958 122.820 0.065 0.000 1.877 278 A HA 0.038 4.358 4.320 0.000 0.000 0.216 278 A C 2.300 179.994 177.584 0.184 0.000 1.186 278 A CA 1.148 53.244 52.037 0.097 0.000 0.620 278 A CB -0.828 18.269 19.000 0.161 0.000 0.822 278 A HN 0.479 nan 8.150 nan 0.000 0.443 279 L N -0.393 120.936 121.223 0.178 0.000 2.131 279 L HA -0.194 4.146 4.340 0.000 0.000 0.210 279 L C 1.970 178.897 176.870 0.095 0.000 1.092 279 L CA 1.268 56.200 54.840 0.155 0.000 0.759 279 L CB -0.654 41.471 42.059 0.110 0.000 0.903 279 L HN 0.340 nan 8.230 nan 0.000 0.435 280 D N 0.183 120.623 120.400 0.067 0.000 2.097 280 D HA -0.152 4.489 4.640 0.000 0.000 0.195 280 D C 2.399 178.690 176.300 -0.014 0.000 0.989 280 D CA 1.130 55.147 54.000 0.028 0.000 0.827 280 D CB -0.183 40.633 40.800 0.027 0.000 0.966 280 D HN 0.256 nan 8.370 nan 0.000 0.456 281 L N -0.270 120.922 121.223 -0.051 0.000 2.012 281 L HA -0.222 4.118 4.340 0.000 0.000 0.210 281 L C 2.527 179.278 176.870 -0.198 0.000 1.073 281 L CA 1.172 55.922 54.840 -0.151 0.000 0.748 281 L CB -0.524 41.388 42.059 -0.245 0.000 0.891 281 L HN 0.058 nan 8.230 nan 0.000 0.431 282 Y N 0.019 120.235 120.300 -0.139 0.000 2.145 282 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 282 Y C 2.817 178.596 175.900 -0.203 0.000 1.145 282 Y CA 1.383 59.342 58.100 -0.234 0.000 1.148 282 Y CB -0.309 37.962 38.460 -0.315 0.000 0.981 282 Y HN 0.021 nan 8.280 nan 0.000 0.507 283 R N -0.507 120.004 120.500 0.018 0.000 2.066 283 R HA -0.086 4.254 4.340 0.000 0.000 0.232 283 R C 2.511 178.793 176.300 -0.030 0.000 1.131 283 R CA 1.100 57.188 56.100 -0.021 0.000 0.955 283 R CB -0.674 29.617 30.300 -0.015 0.000 0.851 283 R HN 0.282 nan 8.270 nan 0.000 0.432 284 A N 0.768 123.568 122.820 -0.033 0.000 2.019 284 A HA -0.081 4.239 4.320 0.000 0.000 0.219 284 A C 2.202 179.759 177.584 -0.046 0.000 1.164 284 A CA 1.637 53.653 52.037 -0.036 0.000 0.644 284 A CB -0.871 18.106 19.000 -0.039 0.000 0.805 284 A HN 0.479 nan 8.150 nan 0.000 0.449 285 G N -1.997 106.763 108.800 -0.065 0.000 2.776 285 G HA2 0.325 4.285 3.960 0.000 0.000 0.209 285 G HA3 0.325 4.285 3.960 0.000 0.000 0.209 285 G C 1.143 176.018 174.900 -0.042 0.000 1.145 285 G CA 0.630 45.689 45.100 -0.069 0.000 0.791 285 G HN 1.663 nan 8.290 nan 0.000 0.530 286 G N -1.607 107.172 108.800 -0.036 0.000 2.179 286 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 286 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 286 G C 0.156 175.046 174.900 -0.017 0.000 0.990 286 G CA -0.000 45.089 45.100 -0.017 0.000 0.646 286 G HN 0.674 nan 8.290 nan 0.000 0.517 287 V N 3.288 123.165 119.914 -0.062 0.000 2.461 287 V HA 0.456 4.576 4.120 0.000 0.000 0.275 287 V C -1.167 174.879 176.094 -0.081 0.000 1.047 287 V CA -1.321 60.914 62.300 -0.108 0.000 0.955 287 V CB 1.308 32.909 31.823 -0.370 0.000 0.988 287 V HN 0.253 nan 8.190 nan 0.000 0.471 288 P HA 0.164 nan 4.420 nan 0.000 0.275 288 P C 0.545 177.817 177.300 -0.047 0.000 1.227 288 P CA -0.172 62.914 63.100 -0.023 0.000 0.781 288 P CB 1.309 33.015 31.700 0.010 0.000 0.906 289 A N 4.231 127.023 122.820 -0.047 0.000 1.948 289 A HA -0.251 4.069 4.320 0.000 0.000 0.220 289 A C 1.628 179.188 177.584 -0.039 0.000 1.177 289 A CA 2.190 54.192 52.037 -0.058 0.000 0.636 289 A CB -1.519 17.448 19.000 -0.055 0.000 0.815 289 A HN 0.717 nan 8.150 nan 0.000 0.449 290 N N -0.642 118.046 118.700 -0.020 0.000 2.571 290 N HA -0.051 4.689 4.740 0.000 0.000 0.189 290 N C 0.749 176.268 175.510 0.014 0.000 1.154 290 N CA 1.044 54.088 53.050 -0.011 0.000 0.907 290 N CB -0.236 38.236 38.487 -0.026 0.000 0.977 290 N HN 0.545 nan 8.380 nan 0.000 0.449 291 K N -0.121 120.307 120.400 0.046 0.000 2.387 291 K HA 0.308 4.628 4.320 0.000 0.000 0.203 291 K C -0.279 176.430 176.600 0.182 0.000 1.030 291 K CA -0.087 56.296 56.287 0.160 0.000 1.099 291 K CB 0.782 33.435 32.500 0.255 0.000 0.863 291 K HN 0.228 nan 8.250 nan 0.000 0.529 292 I N 2.137 122.720 120.570 0.022 0.000 2.328 292 I HA 0.162 4.332 4.170 0.000 0.000 0.287 292 I C -0.373 175.730 176.117 -0.025 0.000 1.012 292 I CA -0.938 60.339 61.300 -0.037 0.000 1.195 292 I CB 1.601 39.487 38.000 -0.189 0.000 1.350 292 I HN -0.287 nan 8.210 nan 0.000 0.464 293 V N 7.056 126.979 119.914 0.015 0.000 2.432 293 V HA 0.166 4.286 4.120 0.000 0.000 0.275 293 V C 0.083 176.146 176.094 -0.051 0.000 1.043 293 V CA -0.629 61.645 62.300 -0.043 0.000 0.925 293 V CB 1.638 33.431 31.823 -0.049 0.000 0.985 293 V HN 0.435 nan 8.190 nan 0.000 0.466 294 L N 5.919 127.086 121.223 -0.093 0.000 2.342 294 L HA 0.573 4.913 4.340 0.000 0.000 0.285 294 L C 0.850 177.634 176.870 -0.144 0.000 1.095 294 L CA 0.516 55.305 54.840 -0.085 0.000 0.843 294 L CB 0.232 42.260 42.059 -0.051 0.000 1.201 294 L HN 0.718 nan 8.230 nan 0.000 0.445 295 G N 5.759 114.519 108.800 -0.067 0.000 2.483 295 G HA2 0.477 4.437 3.960 0.000 0.000 0.248 295 G HA3 0.477 4.437 3.960 0.000 0.000 0.248 295 G C -0.547 174.396 174.900 0.071 0.000 1.248 295 G CA -0.525 44.591 45.100 0.025 0.000 0.838 295 G HN 0.623 nan 8.290 nan 0.000 0.566 296 M N 2.736 122.402 119.600 0.110 0.000 2.484 296 M HA 0.347 4.827 4.480 0.000 0.000 0.289 296 M C -2.571 173.885 176.300 0.260 0.000 1.206 296 M CA -1.802 53.584 55.300 0.143 0.000 0.892 296 M CB 3.610 36.175 32.600 -0.058 0.000 1.712 296 M HN 0.293 nan 8.290 nan 0.000 0.462 297 P HA 0.288 nan 4.420 nan 0.000 0.288 297 P C -0.849 176.423 177.300 -0.047 0.000 1.267 297 P CA -0.319 62.633 63.100 -0.247 0.000 0.815 297 P CB 0.978 32.178 31.700 -0.833 0.000 0.989 298 L N 3.678 124.983 121.223 0.136 0.000 3.094 298 L HA 0.296 4.636 4.340 0.000 0.000 0.254 298 L C -0.296 176.786 176.870 0.352 0.000 1.298 298 L CA -0.369 54.589 54.840 0.197 0.000 1.050 298 L CB -0.636 41.542 42.059 0.199 0.000 1.420 298 L HN 0.490 nan 8.230 nan 0.000 0.548 299 Y N -3.161 117.285 120.300 0.244 0.000 2.689 299 Y HA 0.816 5.366 4.550 0.000 0.000 0.333 299 Y C -0.335 175.748 175.900 0.304 0.000 1.208 299 Y CA -1.398 56.864 58.100 0.270 0.000 1.055 299 Y CB 0.810 39.411 38.460 0.234 0.000 1.304 299 Y HN -0.127 nan 8.280 nan 0.000 0.455 300 G N 0.946 110.025 108.800 0.465 0.000 2.481 300 G HA2 0.686 4.646 3.960 0.000 0.000 0.315 300 G HA3 0.686 4.646 3.960 0.000 0.000 0.315 300 G C -1.626 173.569 174.900 0.490 0.000 1.231 300 G CA -1.503 43.859 45.100 0.438 0.000 0.968 300 G HN 0.609 nan 8.290 nan 0.000 0.482 301 R N 0.641 121.358 120.500 0.361 0.000 2.387 301 R HA 0.516 4.856 4.340 0.000 0.000 0.314 301 R C -0.124 176.176 176.300 -0.001 0.000 0.958 301 R CA -0.463 55.752 56.100 0.191 0.000 0.846 301 R CB 1.853 32.237 30.300 0.139 0.000 1.147 301 R HN 0.679 nan 8.270 nan 0.000 0.447 302 S N 1.999 117.625 115.700 -0.124 0.000 2.681 302 S HA 0.701 5.171 4.470 0.000 0.000 0.299 302 S C -0.537 173.594 174.600 -0.782 0.000 1.113 302 S CA -0.682 57.315 58.200 -0.339 0.000 1.013 302 S CB 1.103 64.178 63.200 -0.209 0.000 1.076 302 S HN 0.385 nan 8.310 nan 0.000 0.534 303 F N 0.025 119.769 119.950 -0.344 0.000 2.557 303 F HA 0.688 5.215 4.527 0.000 0.000 0.316 303 F C 0.310 176.090 175.800 -0.034 0.000 1.141 303 F CA -0.763 57.096 58.000 -0.235 0.000 0.922 303 F CB 1.906 40.664 39.000 -0.402 0.000 1.194 303 F HN 0.931 nan 8.300 nan 0.000 0.443 304 A N 2.503 125.585 122.820 0.438 0.000 2.295 304 A HA 0.590 4.910 4.320 0.000 0.000 0.318 304 A C 0.176 178.020 177.584 0.434 0.000 1.134 304 A CA -0.709 51.663 52.037 0.558 0.000 0.827 304 A CB 0.282 19.606 19.000 0.539 0.000 1.136 304 A HN 0.883 nan 8.150 nan 0.000 0.493 305 N N 0.085 118.998 118.700 0.356 0.000 2.696 305 N HA -0.138 4.602 4.740 0.000 0.000 0.256 305 N C -0.351 175.319 175.510 0.266 0.000 1.031 305 N CA 1.510 54.715 53.050 0.257 0.000 0.730 305 N CB -1.141 37.462 38.487 0.194 0.000 0.894 305 N HN 0.826 nan 8.380 nan 0.000 0.544 306 T N -1.112 113.623 114.554 0.301 0.000 2.900 306 T HA 0.293 4.643 4.350 0.000 0.000 0.295 306 T C 0.593 175.444 174.700 0.252 0.000 1.044 306 T CA -0.646 61.605 62.100 0.250 0.000 0.995 306 T CB 1.307 70.313 68.868 0.230 0.000 1.072 306 T HN -0.029 nan 8.240 nan 0.000 0.473 307 D N 2.129 122.600 120.400 0.119 0.000 2.277 307 D HA 0.255 4.895 4.640 0.000 0.000 0.208 307 D C 1.073 177.258 176.300 -0.192 0.000 0.962 307 D CA 1.099 55.136 54.000 0.062 0.000 0.865 307 D CB 0.288 41.094 40.800 0.010 0.000 0.939 307 D HN 0.839 nan 8.370 nan 0.000 0.510 308 G N -0.477 108.178 108.800 -0.241 0.000 2.317 308 G HA2 0.211 4.171 3.960 0.000 0.000 0.293 308 G HA3 0.211 4.171 3.960 0.000 0.000 0.293 308 G C -3.033 171.616 174.900 -0.418 0.000 1.287 308 G CA -1.008 43.813 45.100 -0.466 0.000 0.850 308 G HN -0.263 nan 8.290 nan 0.000 0.515 309 P HA 0.365 nan 4.420 nan 0.000 0.265 309 P C 0.828 177.879 177.300 -0.415 0.000 1.193 309 P CA 2.036 64.759 63.100 -0.630 0.000 0.765 309 P CB 0.914 32.132 31.700 -0.804 0.000 0.823 310 G N 1.188 109.744 108.800 -0.407 0.000 2.176 310 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 310 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 310 G C 0.014 174.812 174.900 -0.171 0.000 1.024 310 G CA -0.111 44.838 45.100 -0.252 0.000 0.755 310 G HN 0.480 nan 8.290 nan 0.000 0.507 311 K N -0.675 119.623 120.400 -0.170 0.000 2.395 311 K HA 0.579 4.899 4.320 0.000 0.000 0.245 311 K C -2.772 173.836 176.600 0.013 0.000 1.017 311 K CA -2.153 54.089 56.287 -0.076 0.000 0.852 311 K CB 1.613 34.068 32.500 -0.075 0.000 1.311 311 K HN -0.069 nan 8.250 nan 0.000 0.452 312 P HA 0.086 nan 4.420 nan 0.000 0.269 312 P C -1.139 176.270 177.300 0.182 0.000 1.215 312 P CA 0.219 63.364 63.100 0.076 0.000 0.780 312 P CB 0.204 31.913 31.700 0.015 0.000 0.898 313 Y N -0.662 119.670 120.300 0.054 0.000 2.689 313 Y HA 0.727 5.278 4.550 0.000 0.000 0.333 313 Y C -1.409 174.562 175.900 0.119 0.000 1.190 313 Y CA -1.451 56.718 58.100 0.115 0.000 1.063 313 Y CB 1.183 39.761 38.460 0.196 0.000 1.294 313 Y HN 0.189 nan 8.280 nan 0.000 0.466 314 N N 0.793 119.574 118.700 0.136 0.000 2.581 314 N HA 0.528 5.269 4.740 0.000 0.000 0.279 314 N C -0.589 175.036 175.510 0.191 0.000 1.124 314 N CA 0.668 53.722 53.050 0.007 0.000 0.833 314 N CB 1.463 39.963 38.487 0.021 0.000 1.338 314 N HN 1.542 nan 8.380 nan 0.000 0.533 315 G N 0.520 109.447 108.800 0.212 0.000 2.746 315 G HA2 -0.130 3.830 3.960 0.000 0.000 0.685 315 G HA3 -0.130 3.830 3.960 0.000 0.000 0.685 315 G C 0.263 175.397 174.900 0.391 0.000 1.350 315 G CA -0.271 44.983 45.100 0.258 0.000 0.837 315 G HN 1.291 nan 8.290 nan 0.000 0.564 316 V N -1.318 118.753 119.914 0.262 0.000 3.477 316 V HA 0.680 4.800 4.120 0.000 0.000 0.297 316 V C 1.768 178.097 176.094 0.392 0.000 1.433 316 V CA 1.147 63.568 62.300 0.202 0.000 1.052 316 V CB -0.287 31.537 31.823 0.002 0.000 0.895 316 V HN 2.989 nan 8.190 nan 0.000 0.438 317 G N 1.115 110.140 108.800 0.374 0.000 2.645 317 G HA2 -0.181 3.779 3.960 0.000 0.000 0.239 317 G HA3 -0.181 3.779 3.960 0.000 0.000 0.239 317 G C -0.218 174.832 174.900 0.249 0.000 1.331 317 G CA 0.339 45.654 45.100 0.358 0.000 0.890 317 G HN 0.567 nan 8.290 nan 0.000 0.572 318 Q N -0.046 119.903 119.800 0.249 0.000 2.286 318 Q HA 0.654 4.994 4.340 0.000 0.000 0.169 318 Q C 0.846 176.625 176.000 -0.367 0.000 1.082 318 Q CA 0.492 56.305 55.803 0.017 0.000 1.101 318 Q CB 0.153 28.910 28.738 0.031 0.000 1.877 318 Q HN 1.989 nan 8.270 nan 0.000 0.561 319 G N -1.477 106.737 108.800 -0.977 0.000 2.506 319 G HA2 0.299 4.259 3.960 0.000 0.000 0.292 319 G HA3 0.299 4.259 3.960 0.000 0.000 0.292 319 G C -0.043 174.069 174.900 -1.314 0.000 1.425 319 G CA -0.124 43.867 45.100 -1.849 0.000 0.788 319 G HN 0.322 nan 8.290 nan 0.000 0.490 320 S N -1.025 114.030 115.700 -1.075 0.000 2.356 320 S HA -0.058 4.412 4.470 0.000 0.000 0.223 320 S C 1.296 175.163 174.600 -1.221 0.000 1.032 320 S CA 2.105 59.746 58.200 -0.931 0.000 1.005 320 S CB -0.165 62.608 63.200 -0.711 0.000 0.867 320 S HN 0.612 nan 8.310 nan 0.000 0.449 321 W N 0.998 122.190 121.300 -0.179 0.000 2.974 321 W HA 0.313 4.973 4.660 0.000 0.000 0.250 321 W C 0.237 176.685 176.519 -0.119 0.000 1.074 321 W CA -0.543 56.742 57.345 -0.099 0.000 1.410 321 W CB 0.615 30.058 29.460 -0.028 0.000 0.846 321 W HN 0.165 nan 8.180 nan 0.000 0.680 322 E N 0.522 120.701 120.200 -0.034 0.000 2.356 322 E HA 0.313 4.663 4.350 0.000 0.000 0.275 322 E C -0.573 175.918 176.600 -0.183 0.000 0.904 322 E CA -0.995 55.366 56.400 -0.064 0.000 0.757 322 E CB 0.825 30.523 29.700 -0.003 0.000 1.232 322 E HN -0.273 nan 8.360 nan 0.000 0.442 323 N N 0.853 119.469 118.700 -0.140 0.000 2.407 323 N HA 0.162 4.902 4.740 0.000 0.000 0.250 323 N C 1.055 176.489 175.510 -0.126 0.000 1.236 323 N CA 1.736 54.697 53.050 -0.148 0.000 0.879 323 N CB 0.875 39.328 38.487 -0.057 0.000 1.088 323 N HN 0.977 nan 8.380 nan 0.000 0.450 324 G N -0.379 108.349 108.800 -0.119 0.000 2.179 324 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 324 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 324 G C -0.261 174.599 174.900 -0.067 0.000 0.977 324 G CA 0.417 45.492 45.100 -0.042 0.000 0.641 324 G HN 0.514 nan 8.290 nan 0.000 0.533 325 V N -0.275 119.487 119.914 -0.254 0.000 2.531 325 V HA 0.756 4.876 4.120 0.000 0.000 0.301 325 V C -0.654 175.235 176.094 -0.343 0.000 1.034 325 V CA -0.852 61.384 62.300 -0.108 0.000 0.865 325 V CB 1.456 33.253 31.823 -0.044 0.000 0.995 325 V HN 0.309 nan 8.190 nan 0.000 0.424 326 W N 1.445 122.842 121.300 0.161 0.000 2.656 326 W HA 0.548 5.208 4.660 0.000 0.000 0.327 326 W C -0.240 176.376 176.519 0.162 0.000 1.041 326 W CA -0.628 56.777 57.345 0.101 0.000 1.229 326 W CB 1.093 30.584 29.460 0.052 0.000 1.397 326 W HN 0.428 nan 8.180 nan 0.000 0.479 327 D N 1.501 122.097 120.400 0.327 0.000 2.455 327 D HA -0.122 4.518 4.640 0.000 0.000 0.241 327 D C 0.842 177.282 176.300 0.232 0.000 1.138 327 D CA 0.203 54.387 54.000 0.306 0.000 0.877 327 D CB 0.553 41.510 40.800 0.262 0.000 1.187 327 D HN 0.465 nan 8.370 nan 0.000 0.451 328 Y N 3.513 123.892 120.300 0.131 0.000 2.256 328 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 328 Y C 1.951 177.846 175.900 -0.009 0.000 1.155 328 Y CA 1.790 59.902 58.100 0.020 0.000 1.203 328 Y CB 0.042 38.541 38.460 0.066 0.000 0.980 328 Y HN 0.423 nan 8.280 nan 0.000 0.530 329 K N -0.240 120.084 120.400 -0.127 0.000 2.360 329 K HA 0.011 4.331 4.320 0.000 0.000 0.201 329 K C 1.656 178.133 176.600 -0.205 0.000 1.046 329 K CA 1.212 57.368 56.287 -0.218 0.000 0.945 329 K CB -0.368 32.108 32.500 -0.039 0.000 0.750 329 K HN 0.279 nan 8.250 nan 0.000 0.464 330 A N 1.142 123.877 122.820 -0.142 0.000 2.308 330 A HA 0.295 4.615 4.320 0.000 0.000 0.217 330 A C 0.400 177.860 177.584 -0.208 0.000 1.216 330 A CA -0.393 51.580 52.037 -0.107 0.000 0.864 330 A CB 0.057 19.074 19.000 0.029 0.000 0.902 330 A HN 0.178 nan 8.150 nan 0.000 0.499 331 L N 1.303 122.308 121.223 -0.364 0.000 2.334 331 L HA 0.431 4.771 4.340 0.000 0.000 0.276 331 L C -2.334 174.332 176.870 -0.341 0.000 1.014 331 L CA -2.366 52.196 54.840 -0.463 0.000 0.815 331 L CB 1.950 43.466 42.059 -0.905 0.000 1.268 331 L HN 0.038 nan 8.230 nan 0.000 0.428 332 P HA 0.165 nan 4.420 nan 0.000 0.276 332 P C -1.351 175.871 177.300 -0.130 0.000 1.244 332 P CA -0.583 62.464 63.100 -0.088 0.000 0.801 332 P CB 0.898 32.641 31.700 0.072 0.000 1.006 333 Q N 0.322 120.033 119.800 -0.148 0.000 2.312 333 Q HA 0.477 4.817 4.340 0.000 0.000 0.236 333 Q C 0.284 176.224 176.000 -0.099 0.000 0.965 333 Q CA -0.734 54.972 55.803 -0.161 0.000 0.894 333 Q CB 0.479 29.072 28.738 -0.242 0.000 1.225 333 Q HN 0.531 nan 8.270 nan 0.000 0.478 334 A N 0.575 123.339 122.820 -0.093 0.000 2.540 334 A HA 0.377 4.697 4.320 0.000 0.000 0.239 334 A C 1.170 178.717 177.584 -0.062 0.000 1.061 334 A CA 0.794 52.791 52.037 -0.066 0.000 0.758 334 A CB -0.725 18.239 19.000 -0.061 0.000 0.991 334 A HN 0.987 nan 8.150 nan 0.000 0.502 335 G N 0.499 109.273 108.800 -0.043 0.000 2.217 335 G HA2 0.165 4.125 3.960 0.000 0.000 0.246 335 G HA3 0.165 4.125 3.960 0.000 0.000 0.246 335 G C 0.534 175.418 174.900 -0.025 0.000 0.990 335 G CA 0.508 45.586 45.100 -0.037 0.000 0.627 335 G HN 2.202 nan 8.290 nan 0.000 0.522 336 A N -0.231 122.578 122.820 -0.017 0.000 2.282 336 A HA 0.848 5.168 4.320 0.000 0.000 0.319 336 A C 0.179 177.771 177.584 0.014 0.000 1.121 336 A CA 0.639 52.685 52.037 0.016 0.000 0.836 336 A CB 1.143 20.171 19.000 0.045 0.000 1.146 336 A HN 0.698 nan 8.150 nan 0.000 0.494 337 T N 1.784 116.355 114.554 0.028 0.000 2.807 337 T HA 0.376 4.726 4.350 0.000 0.000 0.279 337 T C -0.394 174.161 174.700 -0.242 0.000 0.993 337 T CA -0.357 61.686 62.100 -0.094 0.000 0.970 337 T CB 1.045 69.855 68.868 -0.096 0.000 0.950 337 T HN 0.683 nan 8.240 nan 0.000 0.441 338 E N 2.245 122.274 120.200 -0.286 0.000 2.343 338 E HA 0.248 4.598 4.350 0.000 0.000 0.269 338 E C -0.387 175.802 176.600 -0.685 0.000 1.047 338 E CA -0.545 55.660 56.400 -0.326 0.000 0.874 338 E CB 0.642 30.257 29.700 -0.142 0.000 1.033 338 E HN 0.541 nan 8.360 nan 0.000 0.409 339 H N 0.389 119.203 119.070 -0.427 0.000 2.717 339 H HA 0.378 4.934 4.556 0.000 0.000 0.366 339 H C -1.031 174.085 175.328 -0.353 0.000 1.132 339 H CA -0.644 55.125 56.048 -0.466 0.000 1.180 339 H CB 1.717 30.955 29.762 -0.874 0.000 1.678 339 H HN 0.155 nan 8.280 nan 0.000 0.537 340 V N 4.299 124.175 119.914 -0.064 0.000 2.487 340 V HA 0.261 4.381 4.120 0.000 0.000 0.298 340 V C 0.018 176.127 176.094 0.025 0.000 1.028 340 V CA -0.678 61.605 62.300 -0.028 0.000 0.860 340 V CB 2.124 33.926 31.823 -0.035 0.000 0.991 340 V HN 0.504 nan 8.190 nan 0.000 0.427 341 L N 6.872 128.113 121.223 0.031 0.000 2.371 341 L HA 0.332 4.672 4.340 0.000 0.000 0.262 341 L C -1.692 175.176 176.870 -0.003 0.000 1.054 341 L CA -1.498 53.357 54.840 0.025 0.000 0.924 341 L CB 1.548 43.615 42.059 0.013 0.000 1.295 341 L HN 0.441 nan 8.230 nan 0.000 0.441 342 P HA -0.181 nan 4.420 nan 0.000 0.216 342 P C 0.870 178.191 177.300 0.035 0.000 1.153 342 P CA 1.149 64.260 63.100 0.017 0.000 0.858 342 P CB 0.329 32.041 31.700 0.020 0.000 0.789 343 D N -0.538 119.880 120.400 0.030 0.000 2.158 343 D HA -0.151 4.489 4.640 0.000 0.000 0.197 343 D C 1.638 178.010 176.300 0.121 0.000 0.995 343 D CA 1.224 55.248 54.000 0.040 0.000 0.846 343 D CB -0.384 40.420 40.800 0.008 0.000 0.941 343 D HN 0.357 nan 8.370 nan 0.000 0.456 344 I N -3.703 116.910 120.570 0.072 0.000 4.025 344 I HA 0.243 4.413 4.170 0.000 0.000 0.336 344 I C -0.060 176.034 176.117 -0.040 0.000 1.390 344 I CA -0.231 61.118 61.300 0.080 0.000 1.099 344 I CB -0.069 37.922 38.000 -0.014 0.000 1.049 344 I HN -0.228 nan 8.210 nan 0.000 0.394 345 M N 1.573 121.151 119.600 -0.036 0.000 2.350 345 M HA -0.192 4.288 4.480 0.000 0.000 0.190 345 M C -0.134 176.100 176.300 -0.111 0.000 0.710 345 M CA 0.818 56.066 55.300 -0.086 0.000 0.495 345 M CB -1.632 30.868 32.600 -0.166 0.000 1.136 345 M HN 0.691 nan 8.290 nan 0.000 0.901 346 A N 0.453 123.202 122.820 -0.117 0.000 2.498 346 A HA 0.955 5.275 4.320 0.000 0.000 0.298 346 A C -0.049 177.499 177.584 -0.060 0.000 1.075 346 A CA 0.120 52.078 52.037 -0.132 0.000 0.714 346 A CB 1.854 20.647 19.000 -0.344 0.000 1.299 346 A HN 0.668 nan 8.150 nan 0.000 0.407 347 S N -0.283 115.405 115.700 -0.020 0.000 2.595 347 S HA 0.935 5.405 4.470 0.000 0.000 0.281 347 S C -0.912 173.710 174.600 0.036 0.000 1.117 347 S CA -0.527 57.650 58.200 -0.038 0.000 0.873 347 S CB 1.440 64.535 63.200 -0.175 0.000 1.108 347 S HN 1.962 nan 8.310 nan 0.000 0.477 348 Y N -1.597 118.629 120.300 -0.123 0.000 2.656 348 Y HA 0.803 5.353 4.550 0.000 0.000 0.334 348 Y C -0.851 175.081 175.900 0.052 0.000 1.179 348 Y CA -0.899 57.153 58.100 -0.081 0.000 1.050 348 Y CB 0.653 39.182 38.460 0.115 0.000 1.308 348 Y HN 0.966 nan 8.280 nan 0.000 0.456 349 S N 1.114 116.993 115.700 0.299 0.000 2.578 349 S HA 0.785 5.255 4.470 0.000 0.000 0.301 349 S C -1.764 173.132 174.600 0.494 0.000 1.091 349 S CA -0.577 57.803 58.200 0.300 0.000 1.032 349 S CB 2.115 65.548 63.200 0.388 0.000 1.064 349 S HN 0.952 nan 8.310 nan 0.000 0.508 350 Y N 0.825 121.291 120.300 0.276 0.000 2.479 350 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 350 Y C -1.827 174.202 175.900 0.215 0.000 1.055 350 Y CA -0.921 57.356 58.100 0.295 0.000 1.023 350 Y CB 2.018 40.703 38.460 0.376 0.000 1.287 350 Y HN 0.859 nan 8.280 nan 0.000 0.447 351 D N 4.303 124.438 120.400 -0.442 0.000 2.454 351 D HA 0.420 5.060 4.640 0.000 0.000 0.247 351 D C 0.256 176.188 176.300 -0.613 0.000 1.129 351 D CA 0.178 53.990 54.000 -0.312 0.000 0.877 351 D CB 1.746 42.471 40.800 -0.124 0.000 1.082 351 D HN 0.781 nan 8.370 nan 0.000 0.537 352 A N 2.690 125.283 122.820 -0.378 0.000 2.067 352 A HA -0.121 4.199 4.320 0.000 0.000 0.219 352 A C 2.003 179.542 177.584 -0.074 0.000 1.158 352 A CA 1.864 53.798 52.037 -0.172 0.000 0.661 352 A CB -0.531 18.561 19.000 0.153 0.000 0.801 352 A HN 0.627 nan 8.150 nan 0.000 0.452 353 T N -0.884 113.629 114.554 -0.069 0.000 2.915 353 T HA -0.131 4.219 4.350 0.000 0.000 0.269 353 T C 1.113 175.793 174.700 -0.033 0.000 1.071 353 T CA 1.476 63.557 62.100 -0.031 0.000 1.132 353 T CB -0.420 68.432 68.868 -0.027 0.000 0.878 353 T HN 0.637 nan 8.240 nan 0.000 0.479 354 N N 0.014 118.677 118.700 -0.061 0.000 2.159 354 N HA 0.151 4.891 4.740 0.000 0.000 0.217 354 N C -0.023 175.499 175.510 0.022 0.000 1.223 354 N CA -0.448 52.588 53.050 -0.024 0.000 0.896 354 N CB -0.011 38.444 38.487 -0.053 0.000 1.064 354 N HN 0.418 nan 8.380 nan 0.000 0.518 355 K N -0.165 120.199 120.400 -0.061 0.000 3.071 355 K HA -0.209 4.112 4.320 0.000 0.000 0.265 355 K C -1.188 175.514 176.600 0.170 0.000 1.060 355 K CA 0.400 56.693 56.287 0.010 0.000 0.767 355 K CB -1.861 30.751 32.500 0.186 0.000 1.241 355 K HN 0.271 nan 8.250 nan 0.000 0.486 356 F N 1.249 121.109 119.950 -0.151 0.000 2.415 356 F HA 0.493 5.020 4.527 0.000 0.000 0.348 356 F C -0.026 175.841 175.800 0.112 0.000 1.119 356 F CA -1.168 56.843 58.000 0.018 0.000 1.069 356 F CB 0.890 39.869 39.000 -0.036 0.000 1.124 356 F HN 0.084 nan 8.300 nan 0.000 0.472 357 L N 7.302 128.489 121.223 -0.060 0.000 2.346 357 L HA 0.674 5.014 4.340 0.000 0.000 0.276 357 L C -1.454 175.392 176.870 -0.040 0.000 1.006 357 L CA -0.528 54.413 54.840 0.168 0.000 0.817 357 L CB 1.402 43.629 42.059 0.279 0.000 1.272 357 L HN 0.528 nan 8.230 nan 0.000 0.421 358 I N 3.490 124.156 120.570 0.159 0.000 2.499 358 I HA 0.264 4.434 4.170 0.000 0.000 0.288 358 I C -0.451 175.923 176.117 0.427 0.000 1.048 358 I CA -0.455 60.974 61.300 0.216 0.000 1.062 358 I CB 2.086 40.197 38.000 0.184 0.000 1.238 358 I HN 0.488 nan 8.210 nan 0.000 0.426 359 S N 6.962 122.898 115.700 0.393 0.000 2.410 359 S HA 0.652 5.122 4.470 0.000 0.000 0.304 359 S C -1.009 173.810 174.600 0.365 0.000 1.095 359 S CA -0.273 58.135 58.200 0.345 0.000 1.089 359 S CB 0.028 63.419 63.200 0.317 0.000 0.968 359 S HN 0.489 nan 8.310 nan 0.000 0.480 360 Y N 0.946 121.358 120.300 0.187 0.000 2.638 360 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 360 Y C -1.274 174.681 175.900 0.092 0.000 1.155 360 Y CA -1.503 56.663 58.100 0.110 0.000 1.046 360 Y CB 0.401 38.971 38.460 0.184 0.000 1.303 360 Y HN 0.282 nan 8.280 nan 0.000 0.460 361 D N 2.197 122.642 120.400 0.076 0.000 2.210 361 D HA 0.225 4.866 4.640 0.000 0.000 0.249 361 D C -0.525 175.787 176.300 0.020 0.000 1.078 361 D CA -0.141 53.838 54.000 -0.035 0.000 0.875 361 D CB 1.194 41.971 40.800 -0.039 0.000 1.175 361 D HN 0.714 nan 8.370 nan 0.000 0.440 362 N N 0.934 119.638 118.700 0.006 0.000 2.563 362 N HA 0.377 5.117 4.740 0.000 0.000 0.288 362 N C -2.370 173.172 175.510 0.053 0.000 1.246 362 N CA -1.665 51.468 53.050 0.138 0.000 0.946 362 N CB -0.124 38.456 38.487 0.154 0.000 1.213 362 N HN -0.112 nan 8.380 nan 0.000 0.578 363 P HA -0.189 nan 4.420 nan 0.000 0.216 363 P C 1.358 178.684 177.300 0.043 0.000 1.150 363 P CA 1.684 64.822 63.100 0.065 0.000 0.837 363 P CB 0.208 31.963 31.700 0.092 0.000 0.786 364 Q N -0.256 119.567 119.800 0.038 0.000 2.096 364 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 364 Q C 1.864 177.873 176.000 0.014 0.000 0.982 364 Q CA 1.663 57.480 55.803 0.023 0.000 0.850 364 Q CB -0.517 28.229 28.738 0.012 0.000 0.901 364 Q HN 0.027 nan 8.270 nan 0.000 0.422 365 V N 0.841 120.755 119.914 0.001 0.000 2.427 365 V HA -0.239 3.882 4.120 0.000 0.000 0.248 365 V C 2.335 178.432 176.094 0.006 0.000 1.051 365 V CA 1.592 63.885 62.300 -0.011 0.000 1.048 365 V CB -0.963 30.838 31.823 -0.036 0.000 0.666 365 V HN 0.528 nan 8.190 nan 0.000 0.456 366 A N 0.279 123.113 122.820 0.022 0.000 1.908 366 A HA -0.295 4.025 4.320 0.000 0.000 0.218 366 A C 2.047 179.667 177.584 0.059 0.000 1.181 366 A CA 2.413 54.484 52.037 0.057 0.000 0.627 366 A CB -0.841 18.200 19.000 0.069 0.000 0.818 366 A HN 0.684 nan 8.150 nan 0.000 0.445 367 N N -0.329 118.399 118.700 0.047 0.000 2.142 367 N HA -0.067 4.673 4.740 0.000 0.000 0.186 367 N C 1.667 177.205 175.510 0.046 0.000 1.023 367 N CA 1.236 54.313 53.050 0.047 0.000 0.852 367 N CB -0.267 38.244 38.487 0.040 0.000 0.998 367 N HN 0.441 nan 8.380 nan 0.000 0.424 368 L N 1.233 122.478 121.223 0.037 0.000 2.012 368 L HA -0.203 4.137 4.340 0.000 0.000 0.210 368 L C 2.142 179.044 176.870 0.053 0.000 1.073 368 L CA 1.389 56.254 54.840 0.040 0.000 0.748 368 L CB -0.348 41.720 42.059 0.016 0.000 0.891 368 L HN 0.158 nan 8.230 nan 0.000 0.431 369 K N -0.572 119.847 120.400 0.031 0.000 2.209 369 K HA -0.100 4.220 4.320 0.000 0.000 0.204 369 K C 2.245 178.901 176.600 0.094 0.000 1.048 369 K CA 1.272 57.590 56.287 0.050 0.000 0.940 369 K CB -0.050 32.456 32.500 0.010 0.000 0.729 369 K HN 0.191 nan 8.250 nan 0.000 0.451 370 S N 0.291 116.027 115.700 0.059 0.000 2.368 370 S HA -0.085 4.385 4.470 0.000 0.000 0.224 370 S C 2.070 176.687 174.600 0.027 0.000 1.029 370 S CA 1.260 59.472 58.200 0.021 0.000 0.988 370 S CB -0.285 62.929 63.200 0.023 0.000 0.838 370 S HN 0.563 nan 8.310 nan 0.000 0.462 371 G N 0.065 108.905 108.800 0.067 0.000 2.422 371 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 371 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 371 G C 1.249 176.221 174.900 0.119 0.000 1.146 371 G CA 0.715 45.864 45.100 0.081 0.000 0.769 371 G HN 0.509 nan 8.290 nan 0.000 0.547 372 Y N 1.251 121.551 120.300 -0.000 0.000 2.114 372 Y HA -0.085 4.465 4.550 0.000 0.000 0.284 372 Y C 2.622 178.517 175.900 -0.010 0.000 1.143 372 Y CA 1.278 59.376 58.100 -0.003 0.000 1.135 372 Y CB -0.320 38.113 38.460 -0.044 0.000 0.980 372 Y HN 0.177 nan 8.280 nan 0.000 0.499 373 I N 0.143 120.717 120.570 0.007 0.000 2.151 373 I HA -0.389 3.781 4.170 0.000 0.000 0.243 373 I C 2.324 178.406 176.117 -0.059 0.000 1.080 373 I CA 1.883 63.126 61.300 -0.095 0.000 1.339 373 I CB -0.370 37.553 38.000 -0.128 0.000 1.039 373 I HN 0.207 nan 8.210 nan 0.000 0.409 374 K N -0.172 120.214 120.400 -0.023 0.000 2.057 374 K HA -0.143 4.177 4.320 0.000 0.000 0.206 374 K C 2.348 178.970 176.600 0.038 0.000 1.050 374 K CA 1.515 57.843 56.287 0.068 0.000 0.935 374 K CB -0.257 32.284 32.500 0.068 0.000 0.715 374 K HN 0.157 nan 8.250 nan 0.000 0.439 375 S N 0.876 116.572 115.700 -0.006 0.000 2.356 375 S HA -0.096 4.374 4.470 0.000 0.000 0.223 375 S C 1.669 176.224 174.600 -0.074 0.000 1.032 375 S CA 1.061 59.250 58.200 -0.019 0.000 1.005 375 S CB -0.016 63.191 63.200 0.011 0.000 0.867 375 S HN 0.106 nan 8.310 nan 0.000 0.449 376 L N 1.281 122.391 121.223 -0.189 0.000 2.591 376 L HA 0.348 4.688 4.340 0.000 0.000 0.228 376 L C 1.546 178.352 176.870 -0.105 0.000 1.133 376 L CA 0.893 55.612 54.840 -0.202 0.000 0.880 376 L CB -0.697 41.116 42.059 -0.410 0.000 1.033 376 L HN 0.496 nan 8.230 nan 0.000 0.450 377 G N 0.045 108.822 108.800 -0.039 0.000 2.273 377 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 377 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 377 G C 0.381 175.295 174.900 0.023 0.000 1.047 377 G CA 0.191 45.303 45.100 0.020 0.000 0.869 377 G HN 0.272 nan 8.290 nan 0.000 0.502 378 L N -0.940 120.295 121.223 0.020 0.000 2.476 378 L HA 0.447 4.787 4.340 0.000 0.000 0.255 378 L C 2.021 178.951 176.870 0.099 0.000 1.218 378 L CA 0.228 55.072 54.840 0.007 0.000 0.819 378 L CB 0.301 42.328 42.059 -0.053 0.000 1.119 378 L HN 0.192 nan 8.230 nan 0.000 0.485 379 G N -0.686 108.135 108.800 0.034 0.000 2.848 379 G HA2 0.401 4.361 3.960 0.000 0.000 0.208 379 G HA3 0.401 4.361 3.960 0.000 0.000 0.208 379 G C 0.563 175.495 174.900 0.052 0.000 1.152 379 G CA 0.660 45.771 45.100 0.020 0.000 0.789 379 G HN 1.015 nan 8.290 nan 0.000 0.531 380 G N -1.490 107.356 108.800 0.076 0.000 2.270 380 G HA2 0.518 4.478 3.960 0.000 0.000 0.268 380 G HA3 0.518 4.478 3.960 0.000 0.000 0.268 380 G C -0.965 173.836 174.900 -0.165 0.000 1.312 380 G CA -0.240 44.852 45.100 -0.013 0.000 1.050 380 G HN 1.170 nan 8.290 nan 0.000 0.474 381 A N -0.467 122.200 122.820 -0.256 0.000 2.374 381 A HA 0.913 5.233 4.320 0.000 0.000 0.317 381 A C -0.219 177.007 177.584 -0.596 0.000 1.094 381 A CA -0.182 51.553 52.037 -0.504 0.000 0.765 381 A CB 1.899 20.480 19.000 -0.698 0.000 1.268 381 A HN 1.819 nan 8.150 nan 0.000 0.438 382 M N 2.237 121.437 119.600 -0.667 0.000 2.518 382 M HA 0.582 5.062 4.480 0.000 0.000 0.300 382 M C -2.307 173.764 176.300 -0.381 0.000 1.175 382 M CA -0.487 54.627 55.300 -0.309 0.000 0.890 382 M CB 1.670 34.282 32.600 0.021 0.000 1.710 382 M HN 0.796 nan 8.290 nan 0.000 0.453 383 W N 3.076 124.543 121.300 0.278 0.000 3.032 383 W HA 0.412 5.072 4.660 0.000 0.000 0.335 383 W C -1.350 175.406 176.519 0.395 0.000 1.154 383 W CA -0.676 56.848 57.345 0.298 0.000 1.204 383 W CB 1.625 31.180 29.460 0.159 0.000 1.416 383 W HN 0.703 nan 8.180 nan 0.000 0.521 384 W N 5.050 126.576 121.300 0.377 0.000 2.475 384 W HA 0.358 5.018 4.660 0.000 0.000 0.320 384 W C -1.339 175.287 176.519 0.178 0.000 1.022 384 W CA -0.560 56.885 57.345 0.168 0.000 1.240 384 W CB 1.505 30.888 29.460 -0.127 0.000 1.328 384 W HN 0.570 nan 8.180 nan 0.000 0.439 385 D N 0.953 121.258 120.400 -0.159 0.000 2.531 385 D HA 0.296 4.936 4.640 0.000 0.000 0.244 385 D C 0.930 177.065 176.300 -0.275 0.000 1.090 385 D CA -0.410 53.265 54.000 -0.541 0.000 0.989 385 D CB 1.609 41.598 40.800 -1.353 0.000 1.433 385 D HN 0.065 nan 8.370 nan 0.000 0.492 386 S N 0.057 115.617 115.700 -0.234 0.000 2.419 386 S HA -0.263 4.207 4.470 0.000 0.000 0.235 386 S C 1.779 176.126 174.600 -0.422 0.000 1.019 386 S CA 1.422 59.545 58.200 -0.128 0.000 0.982 386 S CB -1.012 62.294 63.200 0.176 0.000 0.789 386 S HN 0.606 nan 8.310 nan 0.000 0.490 387 S N 1.555 116.821 115.700 -0.723 0.000 2.489 387 S HA 0.028 4.498 4.470 0.000 0.000 0.228 387 S C 1.596 175.936 174.600 -0.434 0.000 0.995 387 S CA 0.604 58.172 58.200 -1.053 0.000 0.934 387 S CB -0.611 62.109 63.200 -0.800 0.000 0.771 387 S HN 0.775 nan 8.310 nan 0.000 0.522 388 S N -0.090 115.490 115.700 -0.201 0.000 2.568 388 S HA 0.280 4.750 4.470 0.000 0.000 0.232 388 S C -0.129 174.530 174.600 0.099 0.000 0.975 388 S CA -0.590 57.623 58.200 0.022 0.000 0.949 388 S CB -0.183 63.107 63.200 0.150 0.000 0.829 388 S HN 0.379 nan 8.310 nan 0.000 0.479 389 D N 2.257 122.675 120.400 0.030 0.000 2.354 389 D HA 0.350 4.990 4.640 0.000 0.000 0.247 389 D C -0.014 176.352 176.300 0.109 0.000 1.138 389 D CA -0.226 53.841 54.000 0.111 0.000 0.958 389 D CB 0.900 41.681 40.800 -0.032 0.000 1.144 389 D HN 0.165 nan 8.370 nan 0.000 0.458 390 K N -0.315 120.191 120.400 0.177 0.000 2.102 390 K HA 0.371 4.691 4.320 0.000 0.000 0.244 390 K C 0.243 176.873 176.600 0.049 0.000 1.021 390 K CA -0.568 55.755 56.287 0.061 0.000 0.913 390 K CB 0.808 33.332 32.500 0.039 0.000 1.062 390 K HN 0.553 nan 8.250 nan 0.000 0.485 391 T N -2.145 112.425 114.554 0.027 0.000 2.923 391 T HA 0.608 4.958 4.350 0.000 0.000 0.281 391 T C 0.800 175.513 174.700 0.022 0.000 0.995 391 T CA -0.199 61.914 62.100 0.022 0.000 0.985 391 T CB 1.316 70.197 68.868 0.021 0.000 1.114 391 T HN 0.813 nan 8.240 nan 0.000 0.548 392 G N 1.244 110.054 108.800 0.016 0.000 2.564 392 G HA2 -0.316 3.644 3.960 0.000 0.000 0.273 392 G HA3 -0.316 3.644 3.960 0.000 0.000 0.273 392 G C 0.979 175.890 174.900 0.018 0.000 1.242 392 G CA 0.959 46.068 45.100 0.015 0.000 0.951 392 G HN 1.985 nan 8.290 nan 0.000 0.564 393 S N -0.233 115.479 115.700 0.021 0.000 2.607 393 S HA 0.151 4.621 4.470 0.000 0.000 0.224 393 S C 1.136 175.761 174.600 0.042 0.000 0.969 393 S CA 1.533 59.749 58.200 0.026 0.000 0.927 393 S CB 0.297 63.510 63.200 0.022 0.000 0.772 393 S HN 0.504 nan 8.310 nan 0.000 0.533 394 D N 1.828 122.260 120.400 0.053 0.000 2.350 394 D HA 0.136 4.776 4.640 0.000 0.000 0.213 394 D C 0.576 176.961 176.300 0.141 0.000 1.031 394 D CA 0.190 54.247 54.000 0.095 0.000 0.861 394 D CB 0.194 41.041 40.800 0.078 0.000 0.926 394 D HN 0.436 nan 8.370 nan 0.000 0.520 395 S N 0.518 116.264 115.700 0.077 0.000 2.537 395 S HA 0.045 4.515 4.470 0.000 0.000 0.286 395 S C 1.524 176.115 174.600 -0.016 0.000 1.299 395 S CA -0.387 57.837 58.200 0.040 0.000 1.067 395 S CB 0.398 63.583 63.200 -0.025 0.000 0.864 395 S HN 0.114 nan 8.310 nan 0.000 0.494 396 L N 5.435 126.604 121.223 -0.090 0.000 2.109 396 L HA -0.051 4.289 4.340 0.000 0.000 0.207 396 L C 2.247 178.965 176.870 -0.253 0.000 1.086 396 L CA 0.952 55.694 54.840 -0.163 0.000 0.760 396 L CB -0.422 41.473 42.059 -0.273 0.000 0.910 396 L HN 0.737 nan 8.230 nan 0.000 0.437 397 I N -0.267 119.968 120.570 -0.559 0.000 2.163 397 I HA -0.295 3.875 4.170 0.000 0.000 0.243 397 I C 2.495 178.461 176.117 -0.252 0.000 1.085 397 I CA 1.658 62.459 61.300 -0.832 0.000 1.347 397 I CB -0.521 36.955 38.000 -0.873 0.000 1.044 397 I HN 0.268 nan 8.210 nan 0.000 0.408 398 T N -0.055 114.415 114.554 -0.139 0.000 2.746 398 T HA -0.155 4.195 4.350 0.000 0.000 0.267 398 T C 1.883 176.594 174.700 0.018 0.000 1.039 398 T CA 1.931 64.015 62.100 -0.026 0.000 1.142 398 T CB -0.337 68.520 68.868 -0.018 0.000 0.866 398 T HN 0.371 nan 8.240 nan 0.000 0.444 399 T N 1.793 116.356 114.554 0.014 0.000 2.708 399 T HA -0.081 4.269 4.350 0.000 0.000 0.266 399 T C 2.169 176.920 174.700 0.084 0.000 1.037 399 T CA 1.026 63.154 62.100 0.046 0.000 1.146 399 T CB -0.510 68.385 68.868 0.045 0.000 0.865 399 T HN 0.149 nan 8.240 nan 0.000 0.435 400 V N 1.051 121.048 119.914 0.138 0.000 2.307 400 V HA -0.122 3.998 4.120 0.000 0.000 0.245 400 V C 2.671 178.883 176.094 0.196 0.000 1.045 400 V CA 1.173 63.598 62.300 0.208 0.000 1.024 400 V CB -0.657 31.427 31.823 0.434 0.000 0.651 400 V HN 0.294 nan 8.190 nan 0.000 0.449 401 V N 0.883 120.941 119.914 0.240 0.000 2.332 401 V HA -0.274 3.846 4.120 0.000 0.000 0.248 401 V C 2.304 178.489 176.094 0.151 0.000 1.055 401 V CA 2.260 64.731 62.300 0.284 0.000 1.038 401 V CB -0.799 31.224 31.823 0.334 0.000 0.651 401 V HN 0.590 nan 8.190 nan 0.000 0.450 402 N N 0.182 118.936 118.700 0.091 0.000 2.270 402 N HA -0.031 4.709 4.740 0.000 0.000 0.181 402 N C 1.872 177.411 175.510 0.047 0.000 1.016 402 N CA 1.428 54.506 53.050 0.047 0.000 0.870 402 N CB -0.353 38.153 38.487 0.031 0.000 0.979 402 N HN 0.486 nan 8.380 nan 0.000 0.431 403 A N 1.056 123.911 122.820 0.057 0.000 1.972 403 A HA -0.018 4.302 4.320 0.000 0.000 0.219 403 A C 2.190 179.792 177.584 0.029 0.000 1.169 403 A CA 0.824 52.887 52.037 0.044 0.000 0.635 403 A CB -0.541 18.488 19.000 0.049 0.000 0.810 403 A HN 0.211 nan 8.150 nan 0.000 0.446 404 L N -1.979 119.257 121.223 0.021 0.000 2.492 404 L HA 0.166 4.506 4.340 0.000 0.000 0.223 404 L C 1.684 178.601 176.870 0.078 0.000 1.132 404 L CA 0.726 55.547 54.840 -0.031 0.000 0.850 404 L CB 0.008 41.963 42.059 -0.173 0.000 0.966 404 L HN 0.594 nan 8.230 nan 0.000 0.454 405 G N -1.242 107.601 108.800 0.072 0.000 2.273 405 G HA2 0.109 4.069 3.960 0.000 0.000 0.162 405 G HA3 0.109 4.069 3.960 0.000 0.000 0.162 405 G C 0.488 175.396 174.900 0.012 0.000 1.006 405 G CA -0.355 44.784 45.100 0.065 0.000 0.704 405 G HN 0.675 nan 8.290 nan 0.000 0.487 406 G N -1.248 107.542 108.800 -0.016 0.000 2.707 406 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 406 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 406 G C 0.958 175.632 174.900 -0.376 0.000 1.315 406 G CA 0.826 45.850 45.100 -0.127 0.000 0.832 406 G HN 1.800 nan 8.290 nan 0.000 0.573 407 T N -1.992 112.207 114.554 -0.591 0.000 2.977 407 T HA 0.114 4.464 4.350 0.000 0.000 0.271 407 T C 2.478 176.738 174.700 -0.734 0.000 1.105 407 T CA 1.945 63.301 62.100 -1.239 0.000 1.116 407 T CB -0.295 68.120 68.868 -0.756 0.000 0.878 407 T HN 1.966 nan 8.240 nan 0.000 0.509 408 G N 1.562 110.160 108.800 -0.336 0.000 2.471 408 G HA2 -0.039 3.921 3.960 0.000 0.000 0.219 408 G HA3 -0.039 3.921 3.960 0.000 0.000 0.219 408 G C 1.483 176.346 174.900 -0.061 0.000 1.125 408 G CA 0.872 45.882 45.100 -0.151 0.000 0.775 408 G HN 0.783 nan 8.290 nan 0.000 0.548 409 V N -2.997 116.903 119.914 -0.023 0.000 3.633 409 V HA 0.430 4.550 4.120 0.000 0.000 0.283 409 V C 0.452 176.722 176.094 0.293 0.000 1.305 409 V CA -1.037 61.340 62.300 0.128 0.000 1.153 409 V CB -0.973 30.986 31.823 0.227 0.000 0.950 409 V HN -0.040 nan 8.190 nan 0.000 0.432 410 F N 2.145 122.156 119.950 0.101 0.000 2.450 410 F HA 0.385 4.912 4.527 0.000 0.000 0.339 410 F C 0.999 176.824 175.800 0.041 0.000 1.146 410 F CA -1.527 56.533 58.000 0.099 0.000 1.267 410 F CB 0.439 39.488 39.000 0.082 0.000 1.178 410 F HN 0.290 nan 8.300 nan 0.000 0.585 411 E N 2.074 122.405 120.200 0.218 0.000 2.414 411 E HA -0.027 4.323 4.350 0.000 0.000 0.263 411 E C -0.916 175.759 176.600 0.124 0.000 1.000 411 E CA -0.363 56.101 56.400 0.106 0.000 0.914 411 E CB 0.473 30.208 29.700 0.059 0.000 0.948 411 E HN 0.361 nan 8.360 nan 0.000 0.444 412 Q N 2.482 122.334 119.800 0.087 0.000 2.325 412 Q HA 0.312 4.652 4.340 0.000 0.000 0.262 412 Q C -1.221 174.809 176.000 0.052 0.000 0.968 412 Q CA -0.388 55.458 55.803 0.071 0.000 0.877 412 Q CB 1.885 30.655 28.738 0.054 0.000 1.253 412 Q HN 0.404 nan 8.270 nan 0.000 0.448 413 S N 2.575 118.302 115.700 0.044 0.000 2.706 413 S HA 0.154 4.624 4.470 0.000 0.000 0.270 413 S C -0.984 173.632 174.600 0.027 0.000 1.163 413 S CA -0.551 57.677 58.200 0.045 0.000 1.042 413 S CB 1.051 64.300 63.200 0.081 0.000 1.079 413 S HN 0.608 nan 8.310 nan 0.000 0.474 414 Q N 3.298 123.109 119.800 0.019 0.000 2.364 414 Q HA 0.230 4.570 4.340 0.000 0.000 0.267 414 Q C 0.565 176.576 176.000 0.017 0.000 0.999 414 Q CA -0.129 55.679 55.803 0.009 0.000 0.886 414 Q CB 0.484 29.221 28.738 0.000 0.000 1.243 414 Q HN 0.790 nan 8.270 nan 0.000 0.415 415 N N 1.527 120.239 118.700 0.020 0.000 2.364 415 N HA 0.132 4.872 4.740 0.000 0.000 0.264 415 N C -1.100 174.454 175.510 0.072 0.000 1.263 415 N CA -0.553 52.532 53.050 0.058 0.000 0.959 415 N CB 0.603 39.119 38.487 0.049 0.000 1.204 415 N HN 0.511 nan 8.380 nan 0.000 0.550 416 E N -0.819 119.479 120.200 0.164 0.000 2.151 416 E HA 0.338 4.688 4.350 0.000 0.000 0.275 416 E C -0.484 176.274 176.600 0.263 0.000 0.936 416 E CA -0.349 56.152 56.400 0.169 0.000 0.777 416 E CB 0.672 30.536 29.700 0.273 0.000 1.108 416 E HN 0.660 nan 8.360 nan 0.000 0.401 417 L N 2.565 123.889 121.223 0.169 0.000 2.701 417 L HA 0.319 4.659 4.340 0.000 0.000 0.238 417 L C -0.191 176.903 176.870 0.372 0.000 1.106 417 L CA -0.061 54.951 54.840 0.287 0.000 0.898 417 L CB 0.456 42.566 42.059 0.086 0.000 1.188 417 L HN 0.419 nan 8.230 nan 0.000 0.508 418 D N 0.291 120.723 120.400 0.052 0.000 2.317 418 D HA 0.253 4.893 4.640 0.000 0.000 0.234 418 D C -0.984 175.117 176.300 -0.332 0.000 1.112 418 D CA -0.001 53.983 54.000 -0.027 0.000 0.840 418 D CB 1.143 41.913 40.800 -0.050 0.000 1.078 418 D HN -0.032 nan 8.370 nan 0.000 0.486 419 Y N 2.413 122.782 120.300 0.115 0.000 2.748 419 Y HA 0.191 4.741 4.550 0.000 0.000 0.359 419 Y C -1.411 174.525 175.900 0.061 0.000 1.030 419 Y CA -1.669 56.497 58.100 0.110 0.000 1.169 419 Y CB 1.439 39.919 38.460 0.032 0.000 1.127 419 Y HN 0.270 nan 8.280 nan 0.000 0.644 420 P HA -0.153 nan 4.420 nan 0.000 0.221 420 P C 0.753 178.091 177.300 0.064 0.000 1.145 420 P CA 1.428 64.563 63.100 0.059 0.000 0.795 420 P CB 0.409 32.118 31.700 0.016 0.000 0.775 421 V N -3.703 116.278 119.914 0.111 0.000 3.085 421 V HA 0.314 4.434 4.120 0.000 0.000 0.345 421 V C 0.727 176.851 176.094 0.050 0.000 1.397 421 V CA -0.653 61.695 62.300 0.080 0.000 1.165 421 V CB -0.590 31.297 31.823 0.106 0.000 1.153 421 V HN 0.003 nan 8.190 nan 0.000 0.495 422 S N 1.613 117.343 115.700 0.051 0.000 2.549 422 S HA 0.142 4.612 4.470 0.000 0.000 0.279 422 S C 1.375 175.895 174.600 -0.133 0.000 1.321 422 S CA 0.430 58.613 58.200 -0.029 0.000 1.054 422 S CB 1.303 64.502 63.200 -0.001 0.000 0.899 422 S HN 0.810 nan 8.310 nan 0.000 0.497 423 Q N 3.209 122.830 119.800 -0.299 0.000 2.364 423 Q HA -0.048 4.292 4.340 0.000 0.000 0.207 423 Q C -0.632 175.102 176.000 -0.444 0.000 0.970 423 Q CA 1.018 56.582 55.803 -0.399 0.000 0.888 423 Q CB -0.332 28.072 28.738 -0.555 0.000 0.951 423 Q HN 0.755 nan 8.270 nan 0.000 0.469 424 Y N 2.605 122.819 120.300 -0.143 0.000 2.486 424 Y HA 0.093 4.643 4.550 0.000 0.000 0.348 424 Y C 0.664 176.456 175.900 -0.181 0.000 1.000 424 Y CA -0.899 57.088 58.100 -0.189 0.000 1.253 424 Y CB 0.688 38.984 38.460 -0.273 0.000 1.140 424 Y HN 0.057 nan 8.280 nan 0.000 0.526 425 D N 1.807 122.196 120.400 -0.018 0.000 2.123 425 D HA -0.220 4.420 4.640 0.000 0.000 0.196 425 D C 1.622 177.875 176.300 -0.078 0.000 0.992 425 D CA 1.761 55.733 54.000 -0.047 0.000 0.833 425 D CB -0.052 40.727 40.800 -0.035 0.000 0.954 425 D HN 0.644 nan 8.370 nan 0.000 0.455 426 N N 1.522 120.148 118.700 -0.123 0.000 2.106 426 N HA -0.160 4.580 4.740 0.000 0.000 0.188 426 N C 2.128 177.509 175.510 -0.216 0.000 1.029 426 N CA 0.664 53.613 53.050 -0.168 0.000 0.848 426 N CB -1.063 37.279 38.487 -0.241 0.000 1.007 426 N HN 0.272 nan 8.380 nan 0.000 0.423 427 L N 0.184 121.230 121.223 -0.295 0.000 2.093 427 L HA 0.031 4.371 4.340 0.000 0.000 0.208 427 L C 2.873 179.558 176.870 -0.308 0.000 1.085 427 L CA 0.926 55.479 54.840 -0.479 0.000 0.755 427 L CB -0.180 41.535 42.059 -0.574 0.000 0.904 427 L HN 0.132 nan 8.230 nan 0.000 0.435 428 R N 0.018 120.431 120.500 -0.144 0.000 2.152 428 R HA -0.150 4.190 4.340 0.000 0.000 0.232 428 R C 0.879 177.163 176.300 -0.027 0.000 1.117 428 R CA 1.749 57.821 56.100 -0.047 0.000 0.981 428 R CB -0.154 30.130 30.300 -0.028 0.000 0.870 428 R HN 0.470 nan 8.270 nan 0.000 0.451 429 N N -0.866 117.804 118.700 -0.050 0.000 2.295 429 N HA 0.137 4.877 4.740 0.000 0.000 0.221 429 N C 0.021 175.532 175.510 0.001 0.000 1.129 429 N CA 0.499 53.538 53.050 -0.019 0.000 0.836 429 N CB 1.341 39.814 38.487 -0.024 0.000 1.040 429 N HN 0.364 nan 8.380 nan 0.000 0.494 430 G N 1.078 109.885 108.800 0.012 0.000 2.143 430 G HA2 -0.360 3.600 3.960 0.000 0.000 0.248 430 G HA3 -0.360 3.600 3.960 0.000 0.000 0.248 430 G C 0.414 175.404 174.900 0.150 0.000 0.991 430 G CA 0.247 45.425 45.100 0.130 0.000 0.689 430 G HN 0.368 nan 8.290 nan 0.000 0.522 431 M N -0.573 119.021 119.600 -0.010 0.000 2.573 431 M HA -0.150 4.331 4.480 0.000 0.000 0.184 431 M C 0.454 176.766 176.300 0.019 0.000 0.953 431 M CA 0.479 55.767 55.300 -0.019 0.000 0.592 431 M CB -1.052 31.586 32.600 0.062 0.000 1.151 431 M HN 0.483 nan 8.290 nan 0.000 0.850 432 Q N 1.284 121.085 119.800 0.000 0.000 2.289 432 Q HA 0.529 4.869 4.340 0.000 0.000 0.273 432 Q C 0.677 176.673 176.000 -0.006 0.000 1.029 432 Q CA 1.001 56.806 55.803 0.003 0.000 0.896 432 Q CB 0.434 29.172 28.738 0.000 0.000 1.182 432 Q HN 0.699 nan 8.270 nan 0.000 0.385 433 T N 0.000 114.550 114.554 -0.007 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 433 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658