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 3che_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 0.000 177.591 177.584 0.011 0.000 1.274 39 A CA 0.000 52.045 52.037 0.013 0.000 0.836 39 A CB 0.000 19.003 19.000 0.006 0.000 0.831 40 S N 0.441 116.152 115.700 0.017 0.000 2.552 40 S HA 0.829 5.299 4.470 0.000 0.000 0.272 40 S C -0.074 174.532 174.600 0.010 0.000 1.150 40 S CA -0.046 58.160 58.200 0.009 0.000 0.849 40 S CB 1.002 64.206 63.200 0.006 0.000 1.113 40 S HN 2.127 nan 8.310 nan 0.000 0.458 41 S N 0.848 116.543 115.700 -0.009 0.000 2.608 41 S HA 0.893 5.364 4.470 0.000 0.000 0.261 41 S C 0.750 175.318 174.600 -0.054 0.000 1.314 41 S CA 0.133 58.316 58.200 -0.028 0.000 0.992 41 S CB 0.366 63.539 63.200 -0.046 0.000 0.935 41 S HN 2.388 nan 8.310 nan 0.000 0.564 42 G N -0.456 108.279 108.800 -0.108 0.000 2.352 42 G HA2 0.317 4.277 3.960 0.000 0.000 0.283 42 G HA3 0.317 4.277 3.960 0.000 0.000 0.283 42 G C -1.787 172.991 174.900 -0.204 0.000 1.308 42 G CA -1.031 43.950 45.100 -0.198 0.000 0.892 42 G HN 0.638 nan 8.290 nan 0.000 0.504 43 Y N 0.876 121.222 120.300 0.076 0.000 2.326 43 Y HA 0.624 5.174 4.550 0.000 0.000 0.333 43 Y C 1.558 177.404 175.900 -0.091 0.000 1.240 43 Y CA 0.013 58.122 58.100 0.014 0.000 1.365 43 Y CB 0.680 39.193 38.460 0.090 0.000 1.289 43 Y HN 0.370 nan 8.280 nan 0.000 0.548 44 R N 0.407 120.891 120.500 -0.028 0.000 2.668 44 R HA 0.607 4.947 4.340 0.000 0.000 0.279 44 R C -0.787 175.371 176.300 -0.238 0.000 0.976 44 R CA -0.960 55.012 56.100 -0.214 0.000 0.978 44 R CB 1.730 31.767 30.300 -0.440 0.000 1.133 44 R HN 0.555 nan 8.270 nan 0.000 0.484 45 S N 1.607 117.134 115.700 -0.288 0.000 2.745 45 S HA 0.368 4.838 4.470 0.000 0.000 0.283 45 S C -0.992 173.660 174.600 0.087 0.000 1.170 45 S CA -0.621 57.522 58.200 -0.097 0.000 1.119 45 S CB 0.723 63.747 63.200 -0.293 0.000 1.035 45 S HN 0.305 nan 8.310 nan 0.000 0.483 46 V N 4.766 124.771 119.914 0.152 0.000 2.513 46 V HA 0.798 4.918 4.120 0.000 0.000 0.299 46 V C -0.258 176.036 176.094 0.334 0.000 1.035 46 V CA -0.693 61.724 62.300 0.196 0.000 0.889 46 V CB 1.691 33.566 31.823 0.085 0.000 0.988 46 V HN 0.612 nan 8.190 nan 0.000 0.440 47 V N 4.499 124.583 119.914 0.282 0.000 2.888 47 V HA 0.556 4.676 4.120 0.000 0.000 0.309 47 V C -1.694 174.543 176.094 0.238 0.000 1.114 47 V CA -0.549 61.973 62.300 0.370 0.000 0.940 47 V CB 2.327 34.374 31.823 0.374 0.000 1.021 47 V HN 0.751 nan 8.190 nan 0.000 0.426 48 Y N 5.318 125.824 120.300 0.344 0.000 2.316 48 Y HA 0.479 5.029 4.550 0.000 0.000 0.331 48 Y C -0.236 175.758 175.900 0.157 0.000 1.083 48 Y CA 0.049 58.316 58.100 0.277 0.000 1.206 48 Y CB 1.389 40.117 38.460 0.447 0.000 1.195 48 Y HN 0.627 nan 8.280 nan 0.000 0.497 49 F N 5.205 125.216 119.950 0.102 0.000 2.402 49 F HA 0.555 5.082 4.527 0.000 0.000 0.355 49 F C -0.685 174.953 175.800 -0.270 0.000 1.123 49 F CA -1.285 56.707 58.000 -0.014 0.000 1.021 49 F CB 0.596 39.648 39.000 0.086 0.000 1.160 49 F HN 0.231 nan 8.300 nan 0.000 0.451 50 V N 4.445 123.717 119.914 -1.069 0.000 2.465 50 V HA 0.282 4.402 4.120 0.000 0.000 0.279 50 V C 0.770 176.081 176.094 -1.305 0.000 1.045 50 V CA -0.532 60.943 62.300 -1.375 0.000 0.938 50 V CB 1.192 31.717 31.823 -2.164 0.000 0.986 50 V HN 0.871 nan 8.190 nan 0.000 0.467 51 N N 4.356 122.577 118.700 -0.799 0.000 2.453 51 N HA -0.150 4.590 4.740 0.000 0.000 0.183 51 N C 1.095 176.559 175.510 -0.077 0.000 1.041 51 N CA 1.639 54.526 53.050 -0.272 0.000 0.900 51 N CB -0.615 37.798 38.487 -0.124 0.000 0.961 51 N HN 0.991 nan 8.380 nan 0.000 0.443 52 W N -1.221 120.035 121.300 -0.072 0.000 3.180 52 W HA 0.613 5.273 4.660 0.000 0.000 0.254 52 W C 1.529 178.006 176.519 -0.071 0.000 1.318 52 W CA -0.211 57.201 57.345 0.111 0.000 1.608 52 W CB -0.384 29.166 29.460 0.151 0.000 1.124 52 W HN 0.105 nan 8.180 nan 0.000 0.694 53 A N 2.268 124.771 122.820 -0.528 0.000 2.121 53 A HA -0.093 4.227 4.320 0.000 0.000 0.218 53 A C 1.939 179.388 177.584 -0.225 0.000 1.154 53 A CA 1.388 53.128 52.037 -0.495 0.000 0.679 53 A CB -1.005 17.554 19.000 -0.735 0.000 0.795 53 A HN 0.694 nan 8.150 nan 0.000 0.458 54 I N -4.399 116.046 120.570 -0.208 0.000 3.176 54 I HA -0.043 4.127 4.170 0.000 0.000 0.275 54 I C 1.582 177.591 176.117 -0.181 0.000 1.298 54 I CA 0.596 61.803 61.300 -0.155 0.000 1.445 54 I CB -0.330 37.562 38.000 -0.180 0.000 1.075 54 I HN 0.234 nan 8.210 nan 0.000 0.482 55 Y N 2.020 122.367 120.300 0.079 0.000 3.098 55 Y HA 0.399 4.949 4.550 0.000 0.000 0.204 55 Y C 2.689 178.581 175.900 -0.012 0.000 0.896 55 Y CA 1.030 59.171 58.100 0.069 0.000 1.051 55 Y CB -1.330 37.181 38.460 0.084 0.000 1.077 55 Y HN -0.086 nan 8.280 nan 0.000 0.463 56 G N 0.082 108.961 108.800 0.131 0.000 2.469 56 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 56 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 56 G C 1.537 176.268 174.900 -0.281 0.000 1.150 56 G CA 1.078 46.177 45.100 -0.002 0.000 0.763 56 G HN 0.316 nan 8.290 nan 0.000 0.561 57 R N -0.251 119.852 120.500 -0.661 0.000 2.285 57 R HA -0.009 4.331 4.340 0.000 0.000 0.213 57 R C 1.196 177.421 176.300 -0.126 0.000 1.068 57 R CA 0.484 56.193 56.100 -0.653 0.000 1.004 57 R CB -0.231 29.628 30.300 -0.734 0.000 0.873 57 R HN 0.387 nan 8.270 nan 0.000 0.467 58 N N 0.810 119.490 118.700 -0.032 0.000 2.716 58 N HA -0.264 4.476 4.740 0.000 0.000 0.250 58 N C -1.369 174.214 175.510 0.121 0.000 1.033 58 N CA 0.788 53.880 53.050 0.071 0.000 0.727 58 N CB -1.238 37.313 38.487 0.107 0.000 0.950 58 N HN 0.462 nan 8.380 nan 0.000 0.541 59 H N 0.120 119.173 119.070 -0.028 0.000 2.539 59 H HA 0.662 5.218 4.556 0.000 0.000 0.332 59 H C -0.506 174.919 175.328 0.162 0.000 1.031 59 H CA -0.637 55.425 56.048 0.023 0.000 1.206 59 H CB 0.609 30.320 29.762 -0.085 0.000 1.446 59 H HN 0.342 nan 8.280 nan 0.000 0.496 60 N N 4.747 123.359 118.700 -0.146 0.000 2.381 60 N HA 0.254 4.994 4.740 0.000 0.000 0.294 60 N C -2.105 173.215 175.510 -0.316 0.000 1.216 60 N CA -1.820 51.209 53.050 -0.035 0.000 0.803 60 N CB 1.784 40.314 38.487 0.072 0.000 1.372 60 N HN 0.363 nan 8.380 nan 0.000 0.500 61 P HA -0.180 nan 4.420 nan 0.000 0.216 61 P C 0.552 177.606 177.300 -0.409 0.000 1.150 61 P CA 1.481 64.167 63.100 -0.690 0.000 0.843 61 P CB 0.229 31.498 31.700 -0.717 0.000 0.787 62 Q N -0.799 118.781 119.800 -0.367 0.000 2.368 62 Q HA -0.148 4.192 4.340 0.000 0.000 0.210 62 Q C 1.418 177.320 176.000 -0.164 0.000 0.982 62 Q CA 1.195 56.843 55.803 -0.258 0.000 0.884 62 Q CB -0.775 27.811 28.738 -0.255 0.000 0.933 62 Q HN 0.361 nan 8.270 nan 0.000 0.460 63 D N -0.437 119.862 120.400 -0.167 0.000 2.347 63 D HA 0.014 4.654 4.640 0.000 0.000 0.213 63 D C 0.067 176.375 176.300 0.013 0.000 0.985 63 D CA 0.183 54.149 54.000 -0.057 0.000 0.879 63 D CB 0.206 40.992 40.800 -0.023 0.000 0.919 63 D HN 0.270 nan 8.370 nan 0.000 0.526 64 L N 2.721 123.923 121.223 -0.036 0.000 2.485 64 L HA 0.072 4.413 4.340 0.000 0.000 0.275 64 L C -1.635 175.249 176.870 0.024 0.000 1.207 64 L CA -1.027 53.837 54.840 0.040 0.000 0.855 64 L CB 0.173 42.228 42.059 -0.007 0.000 1.114 64 L HN -0.180 nan 8.230 nan 0.000 0.485 65 P HA 0.022 nan 4.420 nan 0.000 0.225 65 P C 0.946 178.273 177.300 0.045 0.000 1.813 65 P CA -0.217 62.902 63.100 0.032 0.000 1.013 65 P CB 0.238 31.952 31.700 0.022 0.000 1.961 66 V N -0.720 119.208 119.914 0.023 0.000 2.568 66 V HA -0.181 3.939 4.120 0.000 0.000 0.253 66 V C 1.769 177.900 176.094 0.061 0.000 1.072 66 V CA 1.517 63.833 62.300 0.028 0.000 1.084 66 V CB -1.104 30.709 31.823 -0.017 0.000 0.676 66 V HN 0.117 nan 8.190 nan 0.000 0.469 67 E N 0.830 121.066 120.200 0.059 0.000 2.427 67 E HA 0.021 4.371 4.350 0.000 0.000 0.196 67 E C 1.970 178.671 176.600 0.168 0.000 1.028 67 E CA 0.576 57.025 56.400 0.081 0.000 0.864 67 E CB -0.087 29.636 29.700 0.037 0.000 0.813 67 E HN 0.692 nan 8.360 nan 0.000 0.514 68 R N -0.074 120.544 120.500 0.196 0.000 2.468 68 R HA 0.320 4.660 4.340 0.000 0.000 0.280 68 R C 0.179 176.723 176.300 0.408 0.000 0.963 68 R CA -0.031 56.273 56.100 0.340 0.000 1.083 68 R CB 0.649 31.063 30.300 0.190 0.000 1.200 68 R HN -0.027 nan 8.270 nan 0.000 0.541 69 L N -0.753 120.626 121.223 0.259 0.000 2.341 69 L HA 0.382 4.722 4.340 0.000 0.000 0.267 69 L C 1.139 178.003 176.870 -0.010 0.000 1.009 69 L CA -0.490 54.404 54.840 0.090 0.000 0.819 69 L CB 2.273 44.394 42.059 0.103 0.000 1.323 69 L HN 0.006 nan 8.230 nan 0.000 0.425 70 T N -3.922 110.554 114.554 -0.130 0.000 2.978 70 T HA 0.237 4.587 4.350 0.000 0.000 0.248 70 T C 0.178 174.704 174.700 -0.290 0.000 1.018 70 T CA 0.165 62.153 62.100 -0.186 0.000 1.026 70 T CB 0.080 68.822 68.868 -0.209 0.000 1.032 70 T HN 0.552 nan 8.240 nan 0.000 0.485 71 H N -0.192 118.889 119.070 0.018 0.000 2.865 71 H HA 0.707 5.263 4.556 0.000 0.000 0.362 71 H C -1.518 173.857 175.328 0.078 0.000 1.114 71 H CA -0.718 55.380 56.048 0.082 0.000 1.208 71 H CB 2.159 32.016 29.762 0.160 0.000 1.727 71 H HN 0.033 nan 8.280 nan 0.000 0.534 72 V N 3.708 123.731 119.914 0.182 0.000 2.448 72 V HA 0.283 4.403 4.120 0.000 0.000 0.295 72 V C -0.845 175.316 176.094 0.112 0.000 1.025 72 V CA -0.745 61.641 62.300 0.142 0.000 0.859 72 V CB 1.519 33.410 31.823 0.114 0.000 0.988 72 V HN 0.429 nan 8.190 nan 0.000 0.431 73 L N 5.248 126.478 121.223 0.010 0.000 2.280 73 L HA 0.424 4.764 4.340 0.000 0.000 0.287 73 L C -0.608 176.316 176.870 0.089 0.000 1.023 73 L CA -0.451 54.338 54.840 -0.085 0.000 0.819 73 L CB 0.793 42.517 42.059 -0.559 0.000 1.212 73 L HN 0.619 nan 8.230 nan 0.000 0.420 74 Y N 3.551 123.849 120.300 -0.004 0.000 2.452 74 Y HA 0.616 5.166 4.550 0.000 0.000 0.348 74 Y C 0.164 176.072 175.900 0.014 0.000 0.985 74 Y CA -0.622 57.523 58.100 0.074 0.000 1.214 74 Y CB 0.786 39.312 38.460 0.111 0.000 1.136 74 Y HN 0.676 nan 8.280 nan 0.000 0.523 75 A N 6.339 128.920 122.820 -0.399 0.000 2.337 75 A HA 0.794 5.114 4.320 0.000 0.000 0.329 75 A C -1.793 175.540 177.584 -0.418 0.000 1.146 75 A CA -0.437 51.236 52.037 -0.606 0.000 0.800 75 A CB 0.496 18.670 19.000 -1.377 0.000 1.220 75 A HN 0.631 nan 8.150 nan 0.000 0.472 76 F N 0.430 120.491 119.950 0.185 0.000 2.578 76 F HA 0.647 5.174 4.527 0.000 0.000 0.311 76 F C 0.571 176.502 175.800 0.219 0.000 1.094 76 F CA -0.392 57.749 58.000 0.235 0.000 0.923 76 F CB 2.213 41.404 39.000 0.319 0.000 1.230 76 F HN 0.770 nan 8.300 nan 0.000 0.450 77 A N 2.111 125.120 122.820 0.315 0.000 2.302 77 A HA 0.581 4.901 4.320 0.000 0.000 0.285 77 A C -0.304 177.191 177.584 -0.149 0.000 1.105 77 A CA -0.344 51.709 52.037 0.028 0.000 0.816 77 A CB 0.561 19.540 19.000 -0.035 0.000 1.067 77 A HN 0.710 nan 8.150 nan 0.000 0.489 78 N N -0.633 117.648 118.700 -0.697 0.000 2.563 78 N HA 0.673 5.413 4.740 0.000 0.000 0.288 78 N C -1.347 173.716 175.510 -0.745 0.000 1.246 78 N CA -0.406 52.014 53.050 -1.049 0.000 0.946 78 N CB 1.644 39.091 38.487 -1.733 0.000 1.213 78 N HN 0.346 nan 8.380 nan 0.000 0.578 79 V N 1.593 121.195 119.914 -0.521 0.000 2.686 79 V HA 0.463 4.583 4.120 0.000 0.000 0.306 79 V C -0.262 175.799 176.094 -0.055 0.000 1.065 79 V CA -0.974 61.185 62.300 -0.235 0.000 0.894 79 V CB 1.772 33.376 31.823 -0.365 0.000 1.004 79 V HN 0.500 nan 8.190 nan 0.000 0.424 80 R N 5.413 125.945 120.500 0.053 0.000 2.288 80 R HA 0.234 4.574 4.340 0.000 0.000 0.330 80 R C -1.579 174.680 176.300 -0.067 0.000 1.069 80 R CA -2.005 54.079 56.100 -0.027 0.000 0.941 80 R CB 1.087 31.329 30.300 -0.096 0.000 0.998 80 R HN 0.487 nan 8.270 nan 0.000 0.452 81 P HA -0.150 nan 4.420 nan 0.000 0.219 81 P C 0.383 177.644 177.300 -0.066 0.000 1.146 81 P CA 1.173 64.212 63.100 -0.101 0.000 0.808 81 P CB 0.550 32.184 31.700 -0.110 0.000 0.779 82 E N -0.605 119.559 120.200 -0.059 0.000 2.250 82 E HA -0.026 4.324 4.350 0.000 0.000 0.192 82 E C 1.909 178.490 176.600 -0.032 0.000 0.986 82 E CA 1.617 57.990 56.400 -0.044 0.000 0.849 82 E CB -0.602 29.070 29.700 -0.048 0.000 0.797 82 E HN 0.436 nan 8.360 nan 0.000 0.482 83 T N -4.301 110.232 114.554 -0.034 0.000 2.971 83 T HA 0.336 4.686 4.350 0.000 0.000 0.252 83 T C 1.518 176.227 174.700 0.015 0.000 1.022 83 T CA 0.724 62.813 62.100 -0.018 0.000 0.980 83 T CB 0.763 69.607 68.868 -0.039 0.000 1.044 83 T HN 0.170 nan 8.240 nan 0.000 0.501 84 G N 1.713 110.530 108.800 0.027 0.000 2.179 84 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 84 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 84 G C -0.142 174.815 174.900 0.096 0.000 0.977 84 G CA 0.289 45.458 45.100 0.116 0.000 0.641 84 G HN 0.914 nan 8.290 nan 0.000 0.533 85 E N 0.567 120.774 120.200 0.011 0.000 2.376 85 E HA 0.367 4.717 4.350 0.000 0.000 0.266 85 E C 0.181 176.769 176.600 -0.021 0.000 1.009 85 E CA -0.352 56.032 56.400 -0.026 0.000 0.902 85 E CB 0.633 30.294 29.700 -0.064 0.000 0.972 85 E HN 0.148 nan 8.360 nan 0.000 0.439 86 V N 6.386 126.217 119.914 -0.139 0.000 2.439 86 V HA 0.304 4.424 4.120 0.000 0.000 0.282 86 V C -0.661 175.448 176.094 0.025 0.000 1.039 86 V CA -0.288 61.881 62.300 -0.219 0.000 0.913 86 V CB 0.298 31.806 31.823 -0.525 0.000 0.983 86 V HN 0.609 nan 8.190 nan 0.000 0.460 87 Y N 3.235 123.425 120.300 -0.183 0.000 2.597 87 Y HA 0.773 5.323 4.550 0.000 0.000 0.340 87 Y C -0.890 174.980 175.900 -0.049 0.000 1.097 87 Y CA -2.058 55.981 58.100 -0.101 0.000 1.037 87 Y CB 1.269 39.670 38.460 -0.100 0.000 1.305 87 Y HN 0.361 nan 8.280 nan 0.000 0.463 88 M N 2.270 121.917 119.600 0.078 0.000 2.235 88 M HA 0.258 4.738 4.480 0.000 0.000 0.351 88 M C 0.770 177.119 176.300 0.083 0.000 1.178 88 M CA 0.108 55.454 55.300 0.076 0.000 1.143 88 M CB 1.033 33.742 32.600 0.180 0.000 1.530 88 M HN 0.997 nan 8.290 nan 0.000 0.461 89 T N -3.017 111.573 114.554 0.059 0.000 3.037 89 T HA 0.091 4.441 4.350 0.000 0.000 0.252 89 T C 0.318 175.135 174.700 0.196 0.000 1.073 89 T CA 0.145 62.305 62.100 0.100 0.000 1.091 89 T CB 0.261 69.164 68.868 0.058 0.000 0.935 89 T HN 0.556 nan 8.240 nan 0.000 0.488 90 D N 1.796 122.342 120.400 0.245 0.000 2.404 90 D HA 0.309 4.949 4.640 0.000 0.000 0.267 90 D C 1.250 177.728 176.300 0.297 0.000 1.194 90 D CA -0.139 54.041 54.000 0.299 0.000 0.910 90 D CB 1.443 42.472 40.800 0.381 0.000 1.090 90 D HN 0.230 nan 8.370 nan 0.000 0.511 91 S N 2.184 118.043 115.700 0.264 0.000 2.399 91 S HA -0.156 4.314 4.470 0.000 0.000 0.231 91 S C 1.917 176.660 174.600 0.238 0.000 1.022 91 S CA 0.207 58.543 58.200 0.225 0.000 0.983 91 S CB -0.466 62.855 63.200 0.201 0.000 0.803 91 S HN 0.634 nan 8.310 nan 0.000 0.480 92 W N 2.611 124.014 121.300 0.172 0.000 2.354 92 W HA 0.050 4.710 4.660 0.000 0.000 0.315 92 W C 2.680 179.295 176.519 0.160 0.000 1.206 92 W CA 1.617 59.064 57.345 0.169 0.000 1.290 92 W CB -0.753 28.822 29.460 0.192 0.000 1.152 92 W HN 0.358 nan 8.180 nan 0.000 0.489 93 A N 0.084 123.088 122.820 0.307 0.000 1.902 93 A HA -0.210 4.110 4.320 0.000 0.000 0.217 93 A C 1.735 179.355 177.584 0.061 0.000 1.181 93 A CA 2.135 54.237 52.037 0.109 0.000 0.623 93 A CB -1.008 18.169 19.000 0.295 0.000 0.818 93 A HN 0.323 nan 8.150 nan 0.000 0.443 94 D N -0.249 120.248 120.400 0.162 0.000 2.097 94 D HA -0.083 4.557 4.640 0.000 0.000 0.197 94 D C 1.704 177.968 176.300 -0.059 0.000 0.984 94 D CA 1.969 56.056 54.000 0.144 0.000 0.826 94 D CB -0.179 40.748 40.800 0.212 0.000 0.973 94 D HN 0.727 nan 8.370 nan 0.000 0.460 95 I N -3.486 117.031 120.570 -0.089 0.000 4.541 95 I HA 0.297 4.467 4.170 0.000 0.000 0.337 95 I C 0.887 176.917 176.117 -0.145 0.000 1.338 95 I CA -0.134 61.053 61.300 -0.190 0.000 1.244 95 I CB 0.512 38.377 38.000 -0.226 0.000 1.417 95 I HN -0.268 nan 8.210 nan 0.000 0.501 96 E N 1.888 121.985 120.200 -0.172 0.000 2.372 96 E HA 0.148 4.498 4.350 0.000 0.000 0.201 96 E C 0.552 176.954 176.600 -0.331 0.000 0.938 96 E CA -0.264 56.064 56.400 -0.121 0.000 0.944 96 E CB 0.526 30.252 29.700 0.043 0.000 0.937 96 E HN 0.287 nan 8.360 nan 0.000 0.495 97 K N 1.720 121.588 120.400 -0.887 0.000 2.484 97 K HA -0.037 4.283 4.320 0.000 0.000 0.280 97 K C -1.032 175.255 176.600 -0.521 0.000 1.013 97 K CA 0.259 55.912 56.287 -1.057 0.000 1.029 97 K CB 0.295 31.880 32.500 -1.525 0.000 0.902 97 K HN -0.037 nan 8.250 nan 0.000 0.481 98 H N 3.054 121.791 119.070 -0.554 0.000 2.556 98 H HA 0.211 4.767 4.556 0.000 0.000 0.310 98 H C -0.943 174.150 175.328 -0.391 0.000 1.057 98 H CA -0.204 55.495 56.048 -0.581 0.000 1.264 98 H CB 0.332 29.487 29.762 -1.012 0.000 1.404 98 H HN 0.435 nan 8.280 nan 0.000 0.462 99 Y N 3.076 123.270 120.300 -0.176 0.000 2.408 99 Y HA 0.297 4.847 4.550 0.000 0.000 0.324 99 Y C -1.751 174.106 175.900 -0.071 0.000 1.302 99 Y CA -2.404 55.643 58.100 -0.089 0.000 1.384 99 Y CB 0.259 38.651 38.460 -0.113 0.000 1.367 99 Y HN 0.554 nan 8.280 nan 0.000 0.525 100 P HA 0.168 nan 4.420 nan 0.000 0.271 100 P C 0.278 177.606 177.300 0.046 0.000 1.216 100 P CA 1.334 64.487 63.100 0.089 0.000 0.771 100 P CB 0.606 32.359 31.700 0.088 0.000 0.864 101 G N 1.476 110.284 108.800 0.013 0.000 2.179 101 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 101 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 101 G C -0.373 174.499 174.900 -0.047 0.000 0.990 101 G CA -0.441 44.653 45.100 -0.009 0.000 0.646 101 G HN 0.512 nan 8.290 nan 0.000 0.517 102 D N 1.642 121.965 120.400 -0.127 0.000 2.329 102 D HA 0.536 5.176 4.640 0.000 0.000 0.232 102 D C 0.737 176.790 176.300 -0.410 0.000 1.088 102 D CA 0.452 54.257 54.000 -0.326 0.000 0.835 102 D CB 1.478 41.873 40.800 -0.675 0.000 1.078 102 D HN 0.464 nan 8.370 nan 0.000 0.495 103 S N 1.230 116.772 115.700 -0.263 0.000 2.564 103 S HA 0.106 4.576 4.470 0.000 0.000 0.278 103 S C 0.653 175.121 174.600 -0.221 0.000 1.333 103 S CA -0.555 57.564 58.200 -0.136 0.000 1.048 103 S CB 0.979 64.194 63.200 0.024 0.000 0.900 103 S HN 0.573 nan 8.310 nan 0.000 0.505 104 W N 1.367 122.682 121.300 0.025 0.000 2.942 104 W HA 0.170 4.830 4.660 0.000 0.000 0.263 104 W C 1.861 178.392 176.519 0.019 0.000 1.296 104 W CA 0.194 57.523 57.345 -0.026 0.000 1.504 104 W CB 0.174 29.572 29.460 -0.104 0.000 1.096 104 W HN 0.904 nan 8.180 nan 0.000 0.639 105 S N -1.771 114.065 115.700 0.227 0.000 2.749 105 S HA 0.140 4.610 4.470 0.000 0.000 0.246 105 S C -0.374 174.302 174.600 0.128 0.000 1.023 105 S CA -0.513 57.786 58.200 0.164 0.000 1.012 105 S CB -0.135 63.145 63.200 0.132 0.000 0.942 105 S HN -0.204 nan 8.310 nan 0.000 0.531 106 D N 3.859 124.340 120.400 0.136 0.000 2.389 106 D HA 0.308 4.948 4.640 0.000 0.000 0.247 106 D C 0.722 177.088 176.300 0.111 0.000 1.128 106 D CA 0.597 54.666 54.000 0.115 0.000 0.884 106 D CB 1.392 42.272 40.800 0.134 0.000 1.194 106 D HN 0.481 nan 8.370 nan 0.000 0.441 107 T N -0.373 114.228 114.554 0.078 0.000 2.882 107 T HA 0.622 4.972 4.350 0.000 0.000 0.287 107 T C 0.657 175.393 174.700 0.060 0.000 1.014 107 T CA 0.044 62.185 62.100 0.068 0.000 1.049 107 T CB 1.212 70.109 68.868 0.049 0.000 1.001 107 T HN 0.633 nan 8.240 nan 0.000 0.525 108 G N 1.240 110.073 108.800 0.055 0.000 2.525 108 G HA2 -0.030 3.930 3.960 0.000 0.000 0.685 108 G HA3 -0.030 3.930 3.960 0.000 0.000 0.685 108 G C -0.835 174.099 174.900 0.056 0.000 1.290 108 G CA -0.526 44.599 45.100 0.041 0.000 0.915 108 G HN 1.059 nan 8.290 nan 0.000 0.548 109 N N 1.251 119.976 118.700 0.042 0.000 2.645 109 N HA 0.378 5.118 4.740 0.000 0.000 0.233 109 N C -0.401 175.181 175.510 0.120 0.000 1.058 109 N CA -0.498 52.597 53.050 0.075 0.000 0.942 109 N CB -0.022 38.471 38.487 0.010 0.000 1.210 109 N HN 0.547 nan 8.380 nan 0.000 0.512 110 N N 1.190 119.927 118.700 0.061 0.000 2.417 110 N HA 0.297 5.037 4.740 0.000 0.000 0.300 110 N C -1.178 174.038 175.510 -0.490 0.000 1.102 110 N CA -0.505 52.428 53.050 -0.194 0.000 0.886 110 N CB 2.353 40.645 38.487 -0.325 0.000 1.203 110 N HN 0.161 nan 8.380 nan 0.000 0.496 111 V N 2.337 121.728 119.914 -0.872 0.000 2.435 111 V HA 0.463 4.583 4.120 0.000 0.000 0.290 111 V C -1.061 174.372 176.094 -1.102 0.000 1.030 111 V CA -0.024 61.633 62.300 -1.071 0.000 0.881 111 V CB 0.357 31.335 31.823 -1.409 0.000 0.983 111 V HN 0.592 nan 8.190 nan 0.000 0.445 112 Y N 4.274 124.297 120.300 -0.461 0.000 3.214 112 Y HA 0.799 5.349 4.550 0.000 0.000 0.291 112 Y C 1.398 177.082 175.900 -0.359 0.000 1.653 112 Y CA 0.358 58.192 58.100 -0.444 0.000 0.828 112 Y CB -0.352 37.725 38.460 -0.639 0.000 1.209 112 Y HN 0.930 nan 8.280 nan 0.000 0.715 113 G N 0.228 108.951 108.800 -0.129 0.000 2.591 113 G HA2 -0.298 3.662 3.960 0.000 0.000 0.278 113 G HA3 -0.298 3.662 3.960 0.000 0.000 0.278 113 G C 0.920 175.807 174.900 -0.020 0.000 1.293 113 G CA 0.006 45.014 45.100 -0.153 0.000 0.930 113 G HN 0.787 nan 8.290 nan 0.000 0.562 114 C N -0.075 119.198 119.300 -0.045 0.000 2.435 114 C HA 0.002 4.462 4.460 0.000 0.000 0.279 114 C C 3.022 177.807 174.990 -0.342 0.000 1.321 114 C CA 1.086 60.027 59.018 -0.129 0.000 1.752 114 C CB -1.387 26.374 27.740 0.036 0.000 1.959 114 C HN 0.521 nan 8.230 nan 0.000 0.500 115 I N 1.715 122.058 120.570 -0.378 0.000 2.163 115 I HA -0.209 3.961 4.170 0.000 0.000 0.243 115 I C 2.539 178.405 176.117 -0.418 0.000 1.085 115 I CA 1.734 62.741 61.300 -0.488 0.000 1.347 115 I CB -1.377 36.320 38.000 -0.505 0.000 1.044 115 I HN 0.457 nan 8.210 nan 0.000 0.408 116 K N 0.485 120.662 120.400 -0.372 0.000 2.057 116 K HA -0.207 4.113 4.320 0.000 0.000 0.207 116 K C 2.088 178.543 176.600 -0.243 0.000 1.049 116 K CA 1.253 57.352 56.287 -0.314 0.000 0.931 116 K CB 0.079 32.392 32.500 -0.311 0.000 0.714 116 K HN 0.256 nan 8.250 nan 0.000 0.440 117 Q N 0.656 120.274 119.800 -0.304 0.000 2.119 117 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 117 Q C 2.258 178.070 176.000 -0.313 0.000 0.972 117 Q CA 1.163 56.754 55.803 -0.354 0.000 0.847 117 Q CB -0.191 28.228 28.738 -0.532 0.000 0.903 117 Q HN 0.397 nan 8.270 nan 0.000 0.433 118 L N -0.682 120.342 121.223 -0.331 0.000 2.093 118 L HA -0.184 4.156 4.340 0.000 0.000 0.208 118 L C 2.380 179.124 176.870 -0.210 0.000 1.085 118 L CA 1.147 55.811 54.840 -0.293 0.000 0.755 118 L CB -0.529 41.330 42.059 -0.333 0.000 0.904 118 L HN 0.155 nan 8.230 nan 0.000 0.435 119 Y N 0.566 120.680 120.300 -0.310 0.000 2.181 119 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 119 Y C 2.319 178.108 175.900 -0.185 0.000 1.146 119 Y CA 1.453 59.400 58.100 -0.254 0.000 1.164 119 Y CB -0.123 38.156 38.460 -0.301 0.000 0.982 119 Y HN -0.007 nan 8.280 nan 0.000 0.515 120 L N -0.437 120.705 121.223 -0.135 0.000 2.083 120 L HA -0.260 4.080 4.340 0.000 0.000 0.209 120 L C 2.358 179.098 176.870 -0.217 0.000 1.083 120 L CA 1.220 55.956 54.840 -0.173 0.000 0.752 120 L CB -0.601 41.381 42.059 -0.128 0.000 0.899 120 L HN 0.313 nan 8.230 nan 0.000 0.433 121 L N -0.501 120.595 121.223 -0.213 0.000 2.201 121 L HA -0.198 4.142 4.340 0.000 0.000 0.212 121 L C 2.466 179.229 176.870 -0.179 0.000 1.105 121 L CA 1.147 55.879 54.840 -0.180 0.000 0.775 121 L CB -0.412 41.541 42.059 -0.175 0.000 0.913 121 L HN 0.215 nan 8.230 nan 0.000 0.440 122 K N 0.174 120.430 120.400 -0.240 0.000 2.283 122 K HA -0.141 4.179 4.320 0.000 0.000 0.202 122 K C 1.943 178.403 176.600 -0.234 0.000 1.048 122 K CA 0.979 57.130 56.287 -0.227 0.000 0.948 122 K CB 0.052 32.387 32.500 -0.275 0.000 0.742 122 K HN 0.295 nan 8.250 nan 0.000 0.458 123 K N 0.177 120.407 120.400 -0.283 0.000 2.305 123 K HA -0.024 4.296 4.320 0.000 0.000 0.199 123 K C 1.974 178.497 176.600 -0.129 0.000 1.047 123 K CA 0.573 56.736 56.287 -0.208 0.000 0.976 123 K CB 0.264 32.637 32.500 -0.213 0.000 0.765 123 K HN 0.056 nan 8.250 nan 0.000 0.474 124 Q N 0.393 120.120 119.800 -0.122 0.000 2.187 124 Q HA -0.021 4.319 4.340 0.000 0.000 0.199 124 Q C 0.335 176.299 176.000 -0.061 0.000 0.957 124 Q CA 0.863 56.616 55.803 -0.083 0.000 0.857 124 Q CB 0.001 28.690 28.738 -0.082 0.000 0.929 124 Q HN 0.106 nan 8.270 nan 0.000 0.453 125 N N 0.450 119.112 118.700 -0.063 0.000 2.576 125 N HA 0.108 4.848 4.740 0.000 0.000 0.269 125 N C 0.081 175.566 175.510 -0.041 0.000 1.058 125 N CA -0.167 52.862 53.050 -0.034 0.000 0.860 125 N CB 0.741 39.221 38.487 -0.013 0.000 1.249 125 N HN -0.213 nan 8.380 nan 0.000 0.525 126 R N 1.726 122.206 120.500 -0.034 0.000 2.285 126 R HA -0.012 4.328 4.340 0.000 0.000 0.213 126 R C 0.604 176.893 176.300 -0.018 0.000 1.068 126 R CA 0.499 56.580 56.100 -0.032 0.000 1.004 126 R CB -0.574 29.711 30.300 -0.024 0.000 0.873 126 R HN 0.543 nan 8.270 nan 0.000 0.467 127 N N 0.252 118.948 118.700 -0.005 0.000 2.280 127 N HA -0.022 4.718 4.740 0.000 0.000 0.192 127 N C -0.564 174.921 175.510 -0.042 0.000 1.109 127 N CA -0.053 52.997 53.050 -0.001 0.000 0.855 127 N CB 0.226 38.743 38.487 0.050 0.000 0.974 127 N HN -0.027 nan 8.380 nan 0.000 0.482 128 L N 1.143 122.340 121.223 -0.042 0.000 2.260 128 L HA 0.421 4.761 4.340 0.000 0.000 0.289 128 L C -0.804 176.027 176.870 -0.065 0.000 1.057 128 L CA -0.331 54.471 54.840 -0.063 0.000 0.811 128 L CB 0.469 42.505 42.059 -0.038 0.000 1.184 128 L HN -0.157 nan 8.230 nan 0.000 0.429 129 K N 3.455 123.784 120.400 -0.118 0.000 2.138 129 K HA 0.648 4.968 4.320 0.000 0.000 0.263 129 K C -1.159 175.494 176.600 0.088 0.000 0.965 129 K CA -0.401 55.883 56.287 -0.005 0.000 0.868 129 K CB 2.008 34.498 32.500 -0.016 0.000 1.083 129 K HN 0.386 nan 8.250 nan 0.000 0.443 130 V N 4.667 124.676 119.914 0.159 0.000 2.378 130 V HA 0.396 4.516 4.120 0.000 0.000 0.288 130 V C -0.818 175.441 176.094 0.276 0.000 1.016 130 V CA -0.908 61.514 62.300 0.204 0.000 0.840 130 V CB 0.945 32.882 31.823 0.190 0.000 0.994 130 V HN 0.479 nan 8.190 nan 0.000 0.431 131 L N 4.888 126.195 121.223 0.140 0.000 2.334 131 L HA 0.598 4.938 4.340 0.000 0.000 0.272 131 L C -0.395 176.272 176.870 -0.340 0.000 1.020 131 L CA -0.529 54.289 54.840 -0.035 0.000 0.812 131 L CB 1.624 43.686 42.059 0.005 0.000 1.264 131 L HN 0.543 nan 8.230 nan 0.000 0.439 132 L N 1.193 122.013 121.223 -0.672 0.000 2.276 132 L HA 0.516 4.856 4.340 0.000 0.000 0.286 132 L C 0.096 176.866 176.870 -0.167 0.000 1.061 132 L CA 0.482 54.910 54.840 -0.686 0.000 0.807 132 L CB 1.223 42.746 42.059 -0.894 0.000 1.177 132 L HN 0.589 nan 8.230 nan 0.000 0.429 133 S N 5.752 121.471 115.700 0.031 0.000 2.457 133 S HA 0.649 5.119 4.470 0.000 0.000 0.289 133 S C -0.363 174.470 174.600 0.388 0.000 1.163 133 S CA -0.595 57.763 58.200 0.262 0.000 1.078 133 S CB 0.148 63.608 63.200 0.434 0.000 0.987 133 S HN 0.543 nan 8.310 nan 0.000 0.482 134 I N 4.909 125.712 120.570 0.388 0.000 2.378 134 I HA 0.637 4.807 4.170 0.000 0.000 0.291 134 I C 0.931 177.332 176.117 0.472 0.000 0.992 134 I CA -0.097 61.417 61.300 0.357 0.000 1.154 134 I CB 1.276 39.448 38.000 0.287 0.000 1.315 134 I HN 0.957 nan 8.210 nan 0.000 0.448 135 G N 4.206 113.166 108.800 0.267 0.000 2.637 135 G HA2 0.334 4.294 3.960 0.000 0.000 0.211 135 G HA3 0.334 4.294 3.960 0.000 0.000 0.211 135 G C 0.039 174.632 174.900 -0.511 0.000 1.213 135 G CA 0.065 45.249 45.100 0.140 0.000 1.207 135 G HN 1.567 nan 8.290 nan 0.000 0.559 136 G N -1.866 106.511 108.800 -0.706 0.000 2.699 136 G HA2 0.095 4.056 3.960 0.000 0.000 0.686 136 G HA3 0.095 4.056 3.960 0.000 0.000 0.686 136 G C 0.726 175.326 174.900 -0.500 0.000 1.301 136 G CA 0.492 44.839 45.100 -1.256 0.000 0.816 136 G HN 1.996 nan 8.290 nan 0.000 0.595 137 W N 0.369 121.397 121.300 -0.454 0.000 2.318 137 W HA -0.189 4.471 4.660 0.000 0.000 0.313 137 W C 2.159 178.521 176.519 -0.261 0.000 1.221 137 W CA 2.727 59.895 57.345 -0.294 0.000 1.266 137 W CB -0.676 28.671 29.460 -0.188 0.000 1.150 137 W HN 0.670 nan 8.180 nan 0.000 0.496 138 T N 0.458 114.792 114.554 -0.367 0.000 2.746 138 T HA -0.243 4.107 4.350 0.000 0.000 0.267 138 T C 1.282 175.758 174.700 -0.374 0.000 1.039 138 T CA 1.801 63.639 62.100 -0.437 0.000 1.142 138 T CB -0.656 67.941 68.868 -0.453 0.000 0.866 138 T HN 0.095 nan 8.240 nan 0.000 0.444 139 Y N 1.058 121.147 120.300 -0.352 0.000 2.511 139 Y HA 0.315 4.865 4.550 0.000 0.000 0.279 139 Y C 2.628 178.256 175.900 -0.453 0.000 1.157 139 Y CA -0.998 56.875 58.100 -0.378 0.000 1.300 139 Y CB -0.818 37.413 38.460 -0.382 0.000 1.052 139 Y HN 0.106 nan 8.280 nan 0.000 0.529 140 S N 0.730 116.267 115.700 -0.272 0.000 2.440 140 S HA -0.115 4.355 4.470 0.000 0.000 0.238 140 S C -0.645 173.798 174.600 -0.263 0.000 1.010 140 S CA 1.070 59.162 58.200 -0.180 0.000 0.972 140 S CB -0.923 62.190 63.200 -0.146 0.000 0.774 140 S HN 0.359 nan 8.310 nan 0.000 0.501 141 P HA 0.012 nan 4.420 nan 0.000 0.225 141 P C 0.828 177.979 177.300 -0.248 0.000 1.148 141 P CA 0.778 63.737 63.100 -0.234 0.000 0.779 141 P CB -0.061 31.513 31.700 -0.209 0.000 0.780 142 N N -1.839 116.657 118.700 -0.340 0.000 2.463 142 N HA 0.013 4.753 4.740 0.000 0.000 0.181 142 N C 1.238 176.463 175.510 -0.475 0.000 1.078 142 N CA 0.598 53.426 53.050 -0.371 0.000 0.902 142 N CB -0.494 37.761 38.487 -0.388 0.000 0.970 142 N HN 0.171 nan 8.380 nan 0.000 0.451 143 F N 1.876 121.444 119.950 -0.637 0.000 2.084 143 F HA -0.038 4.489 4.527 0.000 0.000 0.296 143 F C 2.464 177.715 175.800 -0.915 0.000 1.111 143 F CA 0.912 58.270 58.000 -1.070 0.000 1.224 143 F CB -0.876 36.734 39.000 -2.318 0.000 0.991 143 F HN -0.012 nan 8.300 nan 0.000 0.471 144 A N 0.838 123.388 122.820 -0.451 0.000 1.869 144 A HA -0.207 4.113 4.320 0.000 0.000 0.218 144 A C -0.004 177.539 177.584 -0.069 0.000 1.203 144 A CA 2.296 54.282 52.037 -0.085 0.000 0.638 144 A CB -2.270 16.777 19.000 0.080 0.000 0.831 144 A HN 0.283 nan 8.150 nan 0.000 0.450 145 P HA -0.111 nan 4.420 nan 0.000 0.215 145 P C 1.678 178.941 177.300 -0.062 0.000 1.157 145 P CA 1.954 65.018 63.100 -0.060 0.000 0.863 145 P CB -0.270 31.389 31.700 -0.068 0.000 0.787 146 A N 0.916 123.676 122.820 -0.101 0.000 1.917 146 A HA -0.119 4.201 4.320 0.000 0.000 0.219 146 A C 2.441 180.006 177.584 -0.032 0.000 1.182 146 A CA 2.484 54.489 52.037 -0.054 0.000 0.633 146 A CB -1.602 17.367 19.000 -0.050 0.000 0.819 146 A HN 0.262 nan 8.150 nan 0.000 0.448 147 A N -0.043 122.732 122.820 -0.076 0.000 2.208 147 A HA 0.164 4.484 4.320 0.000 0.000 0.209 147 A C 2.191 179.797 177.584 0.036 0.000 1.161 147 A CA 1.394 53.415 52.037 -0.027 0.000 0.782 147 A CB -0.720 18.277 19.000 -0.005 0.000 0.816 147 A HN 0.947 nan 8.150 nan 0.000 0.477 148 S N -0.245 115.472 115.700 0.028 0.000 2.474 148 S HA -0.015 4.455 4.470 0.000 0.000 0.235 148 S C 0.997 175.619 174.600 0.037 0.000 0.997 148 S CA 1.051 59.277 58.200 0.043 0.000 0.949 148 S CB -0.820 62.399 63.200 0.031 0.000 0.766 148 S HN 0.797 nan 8.310 nan 0.000 0.517 149 T N -2.113 112.460 114.554 0.030 0.000 2.916 149 T HA 0.494 4.844 4.350 0.000 0.000 0.292 149 T C 0.223 174.944 174.700 0.036 0.000 1.055 149 T CA -0.373 61.746 62.100 0.031 0.000 1.009 149 T CB 1.771 70.653 68.868 0.024 0.000 1.118 149 T HN -0.044 nan 8.240 nan 0.000 0.497 150 D N 1.409 121.830 120.400 0.036 0.000 2.104 150 D HA -0.082 4.558 4.640 0.000 0.000 0.194 150 D C 2.270 178.596 176.300 0.044 0.000 0.994 150 D CA 2.065 56.089 54.000 0.040 0.000 0.830 150 D CB -0.394 40.427 40.800 0.036 0.000 0.959 150 D HN 0.746 nan 8.370 nan 0.000 0.452 151 A N -0.084 122.759 122.820 0.038 0.000 1.902 151 A HA 0.022 4.342 4.320 0.000 0.000 0.217 151 A C 2.363 179.978 177.584 0.051 0.000 1.181 151 A CA 2.020 54.081 52.037 0.039 0.000 0.623 151 A CB -1.309 17.707 19.000 0.028 0.000 0.818 151 A HN 0.376 nan 8.150 nan 0.000 0.443 152 G N -0.545 108.284 108.800 0.048 0.000 2.421 152 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 152 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 152 G C 1.767 176.729 174.900 0.103 0.000 1.171 152 G CA 0.857 45.995 45.100 0.063 0.000 0.775 152 G HN 0.557 nan 8.290 nan 0.000 0.543 153 R N 0.347 120.891 120.500 0.073 0.000 2.081 153 R HA -0.020 4.321 4.340 0.000 0.000 0.235 153 R C 2.632 179.010 176.300 0.130 0.000 1.131 153 R CA 1.390 57.531 56.100 0.069 0.000 0.960 153 R CB -0.229 30.094 30.300 0.039 0.000 0.856 153 R HN 0.302 nan 8.270 nan 0.000 0.436 154 K N 0.079 120.542 120.400 0.105 0.000 2.097 154 K HA -0.107 4.213 4.320 0.000 0.000 0.205 154 K C 1.811 178.484 176.600 0.121 0.000 1.050 154 K CA 1.231 57.582 56.287 0.106 0.000 0.938 154 K CB -0.134 32.410 32.500 0.073 0.000 0.718 154 K HN 0.037 nan 8.250 nan 0.000 0.442 155 N N 0.637 119.407 118.700 0.117 0.000 2.270 155 N HA -0.136 4.604 4.740 0.000 0.000 0.181 155 N C 1.452 177.044 175.510 0.137 0.000 1.016 155 N CA 0.720 53.828 53.050 0.096 0.000 0.870 155 N CB -0.101 38.425 38.487 0.066 0.000 0.979 155 N HN 0.070 nan 8.380 nan 0.000 0.431 156 F N 1.094 121.060 119.950 0.026 0.000 2.075 156 F HA -0.058 4.469 4.527 0.000 0.000 0.297 156 F C 2.165 177.991 175.800 0.043 0.000 1.113 156 F CA 1.712 59.733 58.000 0.035 0.000 1.218 156 F CB -0.782 38.250 39.000 0.054 0.000 0.984 156 F HN 0.098 nan 8.300 nan 0.000 0.472 157 A N 0.101 123.167 122.820 0.411 0.000 1.883 157 A HA -0.250 4.070 4.320 0.000 0.000 0.217 157 A C 2.334 179.988 177.584 0.116 0.000 1.186 157 A CA 1.983 54.181 52.037 0.269 0.000 0.624 157 A CB -0.924 18.201 19.000 0.209 0.000 0.822 157 A HN 0.480 nan 8.150 nan 0.000 0.444 158 K N -0.585 119.870 120.400 0.092 0.000 2.057 158 K HA -0.157 4.163 4.320 0.000 0.000 0.207 158 K C 2.198 178.798 176.600 -0.000 0.000 1.049 158 K CA 2.022 58.336 56.287 0.045 0.000 0.931 158 K CB -0.305 32.222 32.500 0.046 0.000 0.714 158 K HN 0.668 nan 8.250 nan 0.000 0.440 159 T N -1.682 112.860 114.554 -0.020 0.000 2.857 159 T HA 0.041 4.391 4.350 0.000 0.000 0.266 159 T C 2.023 176.670 174.700 -0.087 0.000 1.048 159 T CA 0.842 62.910 62.100 -0.054 0.000 1.139 159 T CB -0.219 68.611 68.868 -0.063 0.000 0.874 159 T HN 0.218 nan 8.240 nan 0.000 0.455 160 A N 1.161 123.899 122.820 -0.136 0.000 1.898 160 A HA 0.117 4.437 4.320 0.000 0.000 0.216 160 A C 2.567 180.097 177.584 -0.089 0.000 1.181 160 A CA 1.385 53.335 52.037 -0.146 0.000 0.620 160 A CB -1.004 17.880 19.000 -0.194 0.000 0.819 160 A HN 0.405 nan 8.150 nan 0.000 0.442 161 V N 0.202 120.068 119.914 -0.080 0.000 2.626 161 V HA -0.186 3.934 4.120 0.000 0.000 0.252 161 V C 2.503 178.472 176.094 -0.209 0.000 1.067 161 V CA 2.251 64.460 62.300 -0.150 0.000 1.081 161 V CB -0.527 31.236 31.823 -0.101 0.000 0.686 161 V HN 0.654 nan 8.190 nan 0.000 0.468 162 K N 0.729 121.056 120.400 -0.121 0.000 2.097 162 K HA -0.085 4.235 4.320 0.000 0.000 0.205 162 K C 1.885 178.430 176.600 -0.090 0.000 1.050 162 K CA 1.570 57.793 56.287 -0.107 0.000 0.938 162 K CB -0.470 31.995 32.500 -0.058 0.000 0.718 162 K HN 0.393 nan 8.250 nan 0.000 0.442 163 L N 0.456 121.654 121.223 -0.041 0.000 2.017 163 L HA -0.148 4.192 4.340 0.000 0.000 0.208 163 L C 2.467 179.367 176.870 0.050 0.000 1.073 163 L CA 1.275 56.140 54.840 0.041 0.000 0.745 163 L CB -0.534 41.588 42.059 0.105 0.000 0.894 163 L HN 0.261 nan 8.230 nan 0.000 0.432 164 L N 0.133 121.368 121.223 0.020 0.000 2.042 164 L HA -0.288 4.052 4.340 0.000 0.000 0.210 164 L C 2.851 179.607 176.870 -0.190 0.000 1.076 164 L CA 1.815 56.654 54.840 -0.001 0.000 0.749 164 L CB -0.328 41.627 42.059 -0.173 0.000 0.893 164 L HN 0.426 nan 8.230 nan 0.000 0.432 165 Q N -1.718 117.894 119.800 -0.313 0.000 2.230 165 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 165 Q C 1.187 177.168 176.000 -0.032 0.000 0.963 165 Q CA 1.547 57.227 55.803 -0.206 0.000 0.866 165 Q CB -0.208 28.308 28.738 -0.371 0.000 0.931 165 Q HN 0.486 nan 8.270 nan 0.000 0.452 166 D N 0.993 121.326 120.400 -0.112 0.000 2.201 166 D HA 0.077 4.717 4.640 0.000 0.000 0.209 166 D C 1.753 177.982 176.300 -0.119 0.000 0.961 166 D CA 0.726 54.675 54.000 -0.085 0.000 0.861 166 D CB 0.249 41.006 40.800 -0.072 0.000 0.997 166 D HN 0.259 nan 8.370 nan 0.000 0.486 167 L N -0.462 120.578 121.223 -0.305 0.000 2.592 167 L HA 0.285 4.625 4.340 0.000 0.000 0.227 167 L C 1.033 177.294 176.870 -1.015 0.000 1.127 167 L CA 0.208 54.680 54.840 -0.615 0.000 0.884 167 L CB 0.149 41.810 42.059 -0.663 0.000 1.065 167 L HN 0.043 nan 8.230 nan 0.000 0.457 168 G N 0.275 108.401 108.800 -1.124 0.000 2.212 168 G HA2 -0.271 3.689 3.960 0.000 0.000 0.255 168 G HA3 -0.271 3.689 3.960 0.000 0.000 0.255 168 G C -0.124 174.264 174.900 -0.853 0.000 1.062 168 G CA -0.404 43.715 45.100 -1.635 0.000 0.815 168 G HN 0.092 nan 8.290 nan 0.000 0.497 169 F N -0.098 119.669 119.950 -0.304 0.000 2.370 169 F HA 0.468 4.995 4.527 0.000 0.000 0.319 169 F C 1.340 177.234 175.800 0.155 0.000 1.129 169 F CA -1.004 56.962 58.000 -0.057 0.000 1.109 169 F CB 0.787 39.742 39.000 -0.075 0.000 1.262 169 F HN 0.021 nan 8.300 nan 0.000 0.534 170 D N 0.214 120.879 120.400 0.441 0.000 2.369 170 D HA 0.298 4.938 4.640 0.000 0.000 0.211 170 D C 0.773 177.341 176.300 0.447 0.000 1.077 170 D CA 0.520 54.828 54.000 0.514 0.000 0.842 170 D CB 0.860 41.881 40.800 0.368 0.000 0.947 170 D HN 0.673 nan 8.370 nan 0.000 0.509 171 G N 0.132 109.080 108.800 0.247 0.000 2.323 171 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 171 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 171 G C -2.066 172.839 174.900 0.008 0.000 1.278 171 G CA -0.844 44.334 45.100 0.131 0.000 0.860 171 G HN 0.033 nan 8.290 nan 0.000 0.504 172 L N 0.110 121.324 121.223 -0.015 0.000 2.422 172 L HA 0.633 4.973 4.340 0.000 0.000 0.264 172 L C -1.482 175.376 176.870 -0.019 0.000 0.984 172 L CA -0.829 53.992 54.840 -0.032 0.000 0.819 172 L CB 2.568 44.638 42.059 0.019 0.000 1.330 172 L HN 0.671 nan 8.230 nan 0.000 0.410 173 D N 2.192 122.605 120.400 0.022 0.000 2.375 173 D HA 0.547 5.187 4.640 0.000 0.000 0.247 173 D C -1.137 175.278 176.300 0.192 0.000 1.061 173 D CA -0.344 53.690 54.000 0.058 0.000 0.834 173 D CB 1.456 42.301 40.800 0.075 0.000 1.247 173 D HN 0.149 nan 8.370 nan 0.000 0.489 174 I N 3.251 123.940 120.570 0.198 0.000 2.362 174 I HA 0.256 4.426 4.170 0.000 0.000 0.289 174 I C -0.351 175.908 176.117 0.238 0.000 0.994 174 I CA -0.702 60.772 61.300 0.291 0.000 1.158 174 I CB 1.182 39.382 38.000 0.333 0.000 1.315 174 I HN 0.452 nan 8.210 nan 0.000 0.451 175 D N 7.239 127.786 120.400 0.245 0.000 2.460 175 D HA 0.092 4.732 4.640 0.000 0.000 0.268 175 D C -1.115 175.204 176.300 0.032 0.000 1.153 175 D CA -0.275 53.818 54.000 0.156 0.000 0.929 175 D CB 0.453 41.386 40.800 0.221 0.000 1.015 175 D HN 0.359 nan 8.370 nan 0.000 0.502 176 W N 3.960 124.971 121.300 -0.482 0.000 2.308 176 W HA 0.386 5.046 4.660 0.000 0.000 0.311 176 W C -0.891 175.361 176.519 -0.445 0.000 1.088 176 W CA -1.016 55.848 57.345 -0.802 0.000 1.309 176 W CB 0.413 28.883 29.460 -1.649 0.000 1.229 176 W HN 0.251 nan 8.180 nan 0.000 0.427 177 E N 6.781 126.966 120.200 -0.026 0.000 2.256 177 E HA 0.274 4.624 4.350 0.000 0.000 0.243 177 E C -1.491 174.919 176.600 -0.317 0.000 0.925 177 E CA -0.418 55.579 56.400 -0.672 0.000 0.748 177 E CB 1.044 30.268 29.700 -0.793 0.000 1.206 177 E HN 0.273 nan 8.360 nan 0.000 0.428 178 Y N 0.261 120.685 120.300 0.207 0.000 2.597 178 Y HA 0.312 4.862 4.550 0.000 0.000 0.340 178 Y C -2.495 173.314 175.900 -0.152 0.000 1.097 178 Y CA -2.930 55.178 58.100 0.014 0.000 1.037 178 Y CB 1.244 39.712 38.460 0.014 0.000 1.305 178 Y HN 0.292 nan 8.280 nan 0.000 0.463 179 P HA 0.072 nan 4.420 nan 0.000 0.264 179 P C -0.197 177.045 177.300 -0.097 0.000 1.193 179 P CA 0.468 63.264 63.100 -0.506 0.000 0.763 179 P CB 0.642 31.889 31.700 -0.755 0.000 0.810 180 E N 1.667 121.876 120.200 0.016 0.000 2.415 180 E HA 0.028 4.378 4.350 0.000 0.000 0.197 180 E C 0.298 176.911 176.600 0.021 0.000 1.007 180 E CA 0.225 56.654 56.400 0.048 0.000 0.890 180 E CB 0.063 29.819 29.700 0.094 0.000 0.891 180 E HN 0.566 nan 8.360 nan 0.000 0.496 181 N N -1.130 117.570 118.700 0.000 0.000 3.106 181 N HA 0.013 4.753 4.740 0.000 0.000 0.253 181 N C -0.217 175.282 175.510 -0.019 0.000 1.506 181 N CA -0.601 52.452 53.050 0.005 0.000 0.876 181 N CB 0.471 38.975 38.487 0.029 0.000 1.452 181 N HN -0.264 nan 8.380 nan 0.000 0.542 182 D N -1.026 119.383 120.400 0.014 0.000 2.123 182 D HA -0.200 4.440 4.640 0.000 0.000 0.196 182 D C 1.490 177.791 176.300 0.001 0.000 0.992 182 D CA 1.624 55.645 54.000 0.034 0.000 0.833 182 D CB 0.218 41.080 40.800 0.104 0.000 0.954 182 D HN 0.573 nan 8.370 nan 0.000 0.455 183 Q N 0.311 120.127 119.800 0.026 0.000 2.061 183 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 183 Q C 2.076 178.093 176.000 0.029 0.000 0.984 183 Q CA 1.721 57.547 55.803 0.039 0.000 0.846 183 Q CB -0.237 28.532 28.738 0.052 0.000 0.902 183 Q HN 0.439 nan 8.270 nan 0.000 0.421 184 Q N -0.881 118.935 119.800 0.026 0.000 2.119 184 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 184 Q C 2.043 177.963 176.000 -0.133 0.000 0.972 184 Q CA 1.199 57.032 55.803 0.049 0.000 0.847 184 Q CB -0.242 28.552 28.738 0.092 0.000 0.903 184 Q HN 0.507 nan 8.270 nan 0.000 0.433 185 A N 1.294 123.968 122.820 -0.243 0.000 1.902 185 A HA -0.244 4.076 4.320 0.000 0.000 0.217 185 A C 1.674 179.006 177.584 -0.421 0.000 1.181 185 A CA 1.860 53.642 52.037 -0.426 0.000 0.623 185 A CB -0.677 17.926 19.000 -0.663 0.000 0.818 185 A HN 0.368 nan 8.150 nan 0.000 0.443 186 N N -0.094 118.429 118.700 -0.294 0.000 2.106 186 N HA -0.127 4.613 4.740 0.000 0.000 0.188 186 N C 1.164 176.694 175.510 0.032 0.000 1.029 186 N CA 1.425 54.443 53.050 -0.053 0.000 0.848 186 N CB -0.158 38.376 38.487 0.079 0.000 1.007 186 N HN 0.392 nan 8.380 nan 0.000 0.423 187 D N 0.070 120.511 120.400 0.068 0.000 2.144 187 D HA -0.149 4.491 4.640 0.000 0.000 0.199 187 D C 1.605 178.037 176.300 0.220 0.000 0.984 187 D CA 0.586 54.669 54.000 0.139 0.000 0.834 187 D CB -0.305 40.605 40.800 0.182 0.000 0.955 187 D HN 0.164 nan 8.370 nan 0.000 0.465 188 F N 1.670 121.614 119.950 -0.011 0.000 2.095 188 F HA -0.182 4.345 4.527 0.000 0.000 0.298 188 F C 2.238 177.994 175.800 -0.073 0.000 1.104 188 F CA 0.584 58.555 58.000 -0.047 0.000 1.232 188 F CB -0.735 38.019 39.000 -0.410 0.000 0.987 188 F HN -0.200 nan 8.300 nan 0.000 0.475 189 V N 0.694 120.613 119.914 0.009 0.000 2.343 189 V HA -0.313 3.807 4.120 0.000 0.000 0.247 189 V C 2.653 178.748 176.094 0.002 0.000 1.051 189 V CA 1.858 64.119 62.300 -0.065 0.000 1.036 189 V CB -0.750 31.069 31.823 -0.006 0.000 0.654 189 V HN 0.305 nan 8.190 nan 0.000 0.451 190 L N -0.910 120.343 121.223 0.050 0.000 2.083 190 L HA -0.184 4.156 4.340 0.000 0.000 0.209 190 L C 2.438 179.336 176.870 0.047 0.000 1.083 190 L CA 1.166 56.036 54.840 0.051 0.000 0.752 190 L CB -0.608 41.488 42.059 0.061 0.000 0.899 190 L HN 0.343 nan 8.230 nan 0.000 0.433 191 L N -0.068 121.194 121.223 0.066 0.000 2.017 191 L HA -0.200 4.140 4.340 0.000 0.000 0.208 191 L C 2.337 179.217 176.870 0.016 0.000 1.073 191 L CA 1.719 56.568 54.840 0.015 0.000 0.745 191 L CB -0.409 41.655 42.059 0.009 0.000 0.894 191 L HN 0.091 nan 8.230 nan 0.000 0.432 192 L N -0.681 120.549 121.223 0.011 0.000 2.042 192 L HA -0.248 4.092 4.340 0.000 0.000 0.210 192 L C 2.621 179.490 176.870 -0.002 0.000 1.076 192 L CA 1.546 56.366 54.840 -0.033 0.000 0.749 192 L CB -0.650 41.307 42.059 -0.170 0.000 0.893 192 L HN 0.272 nan 8.230 nan 0.000 0.432 193 K N -0.382 120.021 120.400 0.005 0.000 2.026 193 K HA -0.213 4.107 4.320 0.000 0.000 0.208 193 K C 2.096 178.726 176.600 0.049 0.000 1.048 193 K CA 1.270 57.572 56.287 0.025 0.000 0.929 193 K CB -0.131 32.386 32.500 0.028 0.000 0.713 193 K HN 0.078 nan 8.250 nan 0.000 0.439 194 E N 0.853 121.087 120.200 0.056 0.000 2.058 194 E HA -0.143 4.207 4.350 0.000 0.000 0.194 194 E C 1.955 178.617 176.600 0.103 0.000 0.997 194 E CA 0.936 57.383 56.400 0.078 0.000 0.801 194 E CB -0.223 29.525 29.700 0.080 0.000 0.746 194 E HN 0.022 nan 8.360 nan 0.000 0.450 195 V N 0.357 120.341 119.914 0.115 0.000 2.307 195 V HA -0.216 3.904 4.120 0.000 0.000 0.245 195 V C 2.421 178.581 176.094 0.108 0.000 1.045 195 V CA 1.851 64.237 62.300 0.144 0.000 1.024 195 V CB -0.483 31.446 31.823 0.178 0.000 0.651 195 V HN 0.150 nan 8.190 nan 0.000 0.449 196 R N 0.758 121.307 120.500 0.081 0.000 2.091 196 R HA -0.164 4.176 4.340 0.000 0.000 0.238 196 R C 2.269 178.629 176.300 0.100 0.000 1.136 196 R CA 2.526 58.674 56.100 0.080 0.000 0.959 196 R CB -1.232 29.103 30.300 0.059 0.000 0.856 196 R HN 0.533 nan 8.270 nan 0.000 0.437 197 T N 0.051 114.660 114.554 0.092 0.000 2.777 197 T HA -0.068 4.282 4.350 0.000 0.000 0.266 197 T C 1.771 176.538 174.700 0.111 0.000 1.040 197 T CA 1.450 63.606 62.100 0.094 0.000 1.141 197 T CB -0.471 68.444 68.868 0.078 0.000 0.868 197 T HN 0.434 nan 8.240 nan 0.000 0.444 198 A N 1.077 123.966 122.820 0.115 0.000 1.930 198 A HA 0.074 4.394 4.320 0.000 0.000 0.217 198 A C 2.294 179.977 177.584 0.166 0.000 1.175 198 A CA 1.032 53.146 52.037 0.127 0.000 0.627 198 A CB -0.794 18.274 19.000 0.113 0.000 0.815 198 A HN 0.457 nan 8.150 nan 0.000 0.443 199 L N -0.416 120.904 121.223 0.162 0.000 2.046 199 L HA -0.195 4.145 4.340 0.000 0.000 0.208 199 L C 2.010 179.066 176.870 0.309 0.000 1.077 199 L CA 1.439 56.415 54.840 0.227 0.000 0.747 199 L CB -0.588 41.589 42.059 0.196 0.000 0.896 199 L HN 0.308 nan 8.230 nan 0.000 0.432 200 D N -1.010 119.520 120.400 0.217 0.000 2.144 200 D HA -0.167 4.473 4.640 0.000 0.000 0.200 200 D C 2.358 178.753 176.300 0.159 0.000 0.978 200 D CA 1.359 55.471 54.000 0.188 0.000 0.833 200 D CB -0.024 40.859 40.800 0.139 0.000 0.961 200 D HN 0.119 nan 8.370 nan 0.000 0.470 201 S N -0.601 115.189 115.700 0.151 0.000 2.355 201 S HA -0.198 4.272 4.470 0.000 0.000 0.222 201 S C 2.021 176.695 174.600 0.123 0.000 1.031 201 S CA 0.679 58.950 58.200 0.117 0.000 0.993 201 S CB -0.399 62.867 63.200 0.111 0.000 0.859 201 S HN 0.322 nan 8.310 nan 0.000 0.453 202 Y N 1.721 122.078 120.300 0.095 0.000 2.181 202 Y HA -0.060 4.490 4.550 0.000 0.000 0.288 202 Y C 2.718 178.707 175.900 0.149 0.000 1.146 202 Y CA 1.952 60.107 58.100 0.091 0.000 1.164 202 Y CB -0.976 37.517 38.460 0.054 0.000 0.982 202 Y HN 0.344 nan 8.280 nan 0.000 0.515 203 S N -0.040 115.732 115.700 0.120 0.000 2.368 203 S HA -0.152 4.318 4.470 0.000 0.000 0.224 203 S C 2.270 176.828 174.600 -0.069 0.000 1.029 203 S CA 1.147 59.396 58.200 0.082 0.000 0.988 203 S CB -0.844 62.497 63.200 0.234 0.000 0.838 203 S HN 0.653 nan 8.310 nan 0.000 0.462 204 A N 1.071 123.878 122.820 -0.023 0.000 1.933 204 A HA 0.177 4.497 4.320 0.000 0.000 0.218 204 A C 2.385 179.923 177.584 -0.078 0.000 1.175 204 A CA 1.885 53.902 52.037 -0.034 0.000 0.628 204 A CB -1.168 17.832 19.000 0.001 0.000 0.814 204 A HN 0.734 nan 8.150 nan 0.000 0.444 205 A N -0.531 122.219 122.820 -0.117 0.000 1.935 205 A HA -0.000 4.320 4.320 0.000 0.000 0.214 205 A C 1.512 178.976 177.584 -0.199 0.000 1.178 205 A CA 1.484 53.443 52.037 -0.130 0.000 0.640 205 A CB -0.270 18.672 19.000 -0.096 0.000 0.825 205 A HN 0.617 nan 8.150 nan 0.000 0.447 206 N N -1.831 116.639 118.700 -0.384 0.000 2.160 206 N HA 0.422 5.162 4.740 0.000 0.000 0.226 206 N C 0.194 175.527 175.510 -0.296 0.000 1.256 206 N CA 0.620 53.444 53.050 -0.376 0.000 0.890 206 N CB 1.151 39.327 38.487 -0.519 0.000 1.116 206 N HN 0.344 nan 8.380 nan 0.000 0.517 207 A N 0.137 122.820 122.820 -0.228 0.000 2.592 207 A HA 0.594 4.914 4.320 0.000 0.000 0.290 207 A C 1.180 178.699 177.584 -0.109 0.000 0.998 207 A CA 0.019 51.990 52.037 -0.110 0.000 0.983 207 A CB -0.392 18.638 19.000 0.049 0.000 1.240 207 A HN 0.133 nan 8.150 nan 0.000 0.535 208 G N -0.568 108.173 108.800 -0.098 0.000 2.321 208 G HA2 0.093 4.053 3.960 0.000 0.000 0.287 208 G HA3 0.093 4.053 3.960 0.000 0.000 0.287 208 G C 1.597 176.454 174.900 -0.072 0.000 1.018 208 G CA 1.240 46.295 45.100 -0.075 0.000 0.855 208 G HN 2.243 nan 8.290 nan 0.000 0.507 209 G N -1.732 107.023 108.800 -0.074 0.000 2.176 209 G HA2 -0.122 3.838 3.960 0.000 0.000 0.253 209 G HA3 -0.122 3.838 3.960 0.000 0.000 0.253 209 G C 0.452 175.289 174.900 -0.104 0.000 0.979 209 G CA 1.090 46.155 45.100 -0.059 0.000 0.641 209 G HN 1.913 nan 8.290 nan 0.000 0.530 210 Q N 0.464 120.142 119.800 -0.204 0.000 2.348 210 Q HA 0.212 4.552 4.340 0.000 0.000 0.331 210 Q C 0.284 176.028 176.000 -0.426 0.000 1.099 210 Q CA 0.481 56.071 55.803 -0.355 0.000 1.021 210 Q CB 0.107 28.491 28.738 -0.590 0.000 1.166 210 Q HN 0.649 nan 8.270 nan 0.000 0.393 211 H N 4.700 123.564 119.070 -0.345 0.000 2.911 211 H HA 0.271 4.827 4.556 0.000 0.000 0.273 211 H C -1.134 174.068 175.328 -0.210 0.000 1.157 211 H CA -0.451 55.474 56.048 -0.205 0.000 1.402 211 H CB -0.338 29.383 29.762 -0.068 0.000 1.463 211 H HN 0.454 nan 8.280 nan 0.000 0.475 212 F N 4.331 124.145 119.950 -0.227 0.000 2.418 212 F HA 0.190 4.717 4.527 0.000 0.000 0.341 212 F C 0.266 175.828 175.800 -0.397 0.000 1.120 212 F CA -0.471 57.428 58.000 -0.169 0.000 1.232 212 F CB 0.520 39.521 39.000 0.003 0.000 1.175 212 F HN 0.378 nan 8.300 nan 0.000 0.569 213 L N 3.131 124.369 121.223 0.024 0.000 2.379 213 L HA 0.540 4.880 4.340 0.000 0.000 0.269 213 L C -0.860 175.970 176.870 -0.066 0.000 1.084 213 L CA -0.947 53.855 54.840 -0.064 0.000 0.802 213 L CB 1.341 43.431 42.059 0.052 0.000 1.175 213 L HN 0.407 nan 8.230 nan 0.000 0.448 214 L N 2.028 123.172 121.223 -0.132 0.000 2.439 214 L HA 0.655 4.995 4.340 0.000 0.000 0.270 214 L C -0.282 176.413 176.870 -0.291 0.000 0.972 214 L CA 0.184 54.941 54.840 -0.139 0.000 0.836 214 L CB 1.837 43.850 42.059 -0.076 0.000 1.255 214 L HN 0.782 nan 8.230 nan 0.000 0.404 215 T N 1.840 116.193 114.554 -0.334 0.000 2.838 215 T HA 0.915 5.265 4.350 0.000 0.000 0.292 215 T C -0.582 173.946 174.700 -0.286 0.000 1.113 215 T CA -0.190 61.620 62.100 -0.485 0.000 1.008 215 T CB 1.640 70.050 68.868 -0.763 0.000 1.259 215 T HN 1.052 nan 8.240 nan 0.000 0.520 216 V N -2.276 117.469 119.914 -0.280 0.000 3.049 216 V HA 0.964 5.084 4.120 0.000 0.000 0.309 216 V C -0.335 175.793 176.094 0.057 0.000 1.148 216 V CA -1.348 60.898 62.300 -0.090 0.000 0.990 216 V CB 1.234 32.938 31.823 -0.198 0.000 1.039 216 V HN 1.509 nan 8.190 nan 0.000 0.430 217 A N 2.515 125.437 122.820 0.171 0.000 2.274 217 A HA 0.856 5.176 4.320 0.000 0.000 0.309 217 A C 0.360 178.070 177.584 0.210 0.000 1.226 217 A CA 0.182 52.345 52.037 0.209 0.000 0.853 217 A CB 0.382 19.504 19.000 0.205 0.000 1.146 217 A HN 1.902 nan 8.150 nan 0.000 0.518 218 S N 3.138 118.978 115.700 0.233 0.000 2.568 218 S HA 0.832 5.302 4.470 0.000 0.000 0.302 218 S C -2.899 171.867 174.600 0.278 0.000 1.082 218 S CA -1.590 56.809 58.200 0.332 0.000 1.009 218 S CB 1.903 65.409 63.200 0.510 0.000 1.069 218 S HN 0.539 nan 8.310 nan 0.000 0.500 219 P HA 0.296 nan 4.420 nan 0.000 0.274 219 P C 0.010 177.399 177.300 0.149 0.000 1.231 219 P CA -0.395 62.810 63.100 0.175 0.000 0.790 219 P CB 1.221 32.904 31.700 -0.029 0.000 0.951 220 A N 2.358 125.189 122.820 0.019 0.000 2.252 220 A HA 0.325 4.645 4.320 0.000 0.000 0.213 220 A C 1.315 178.838 177.584 -0.103 0.000 1.188 220 A CA 0.400 52.457 52.037 0.033 0.000 0.863 220 A CB -0.602 18.470 19.000 0.120 0.000 0.893 220 A HN 0.625 nan 8.150 nan 0.000 0.495 221 G N 0.892 109.558 108.800 -0.224 0.000 2.354 221 G HA2 0.413 4.373 3.960 0.000 0.000 0.266 221 G HA3 0.413 4.373 3.960 0.000 0.000 0.266 221 G C -1.436 173.425 174.900 -0.065 0.000 1.242 221 G CA -0.784 44.217 45.100 -0.165 0.000 0.923 221 G HN 0.069 nan 8.290 nan 0.000 0.476 222 P HA -0.160 nan 4.420 nan 0.000 0.216 222 P C 1.326 178.587 177.300 -0.066 0.000 1.157 222 P CA 1.127 64.203 63.100 -0.040 0.000 0.880 222 P CB 0.340 32.033 31.700 -0.011 0.000 0.791 223 D N -0.866 119.513 120.400 -0.034 0.000 2.144 223 D HA -0.142 4.498 4.640 0.000 0.000 0.199 223 D C 1.795 178.045 176.300 -0.083 0.000 0.984 223 D CA 1.107 55.080 54.000 -0.045 0.000 0.834 223 D CB -0.268 40.523 40.800 -0.014 0.000 0.955 223 D HN 0.160 nan 8.370 nan 0.000 0.465 224 K N 0.727 121.044 120.400 -0.137 0.000 2.057 224 K HA -0.002 4.318 4.320 0.000 0.000 0.206 224 K C 2.406 178.923 176.600 -0.139 0.000 1.050 224 K CA 0.241 56.419 56.287 -0.181 0.000 0.935 224 K CB -0.522 31.743 32.500 -0.391 0.000 0.715 224 K HN 0.280 nan 8.250 nan 0.000 0.439 225 I N 1.406 121.876 120.570 -0.166 0.000 2.208 225 I HA -0.288 3.882 4.170 0.000 0.000 0.245 225 I C 2.087 178.090 176.117 -0.190 0.000 1.097 225 I CA 1.381 62.538 61.300 -0.238 0.000 1.363 225 I CB -0.248 37.503 38.000 -0.415 0.000 1.051 225 I HN 0.145 nan 8.210 nan 0.000 0.413 226 K N 0.233 120.547 120.400 -0.143 0.000 2.280 226 K HA -0.113 4.207 4.320 0.000 0.000 0.202 226 K C 1.943 178.515 176.600 -0.046 0.000 1.047 226 K CA 0.940 57.171 56.287 -0.094 0.000 0.942 226 K CB -0.097 32.359 32.500 -0.072 0.000 0.739 226 K HN 0.199 nan 8.250 nan 0.000 0.457 227 V N 1.795 121.679 119.914 -0.050 0.000 2.548 227 V HA -0.104 4.016 4.120 0.000 0.000 0.249 227 V C 1.172 177.254 176.094 -0.019 0.000 1.055 227 V CA 0.868 63.150 62.300 -0.030 0.000 1.065 227 V CB -0.405 31.384 31.823 -0.057 0.000 0.681 227 V HN 0.205 nan 8.190 nan 0.000 0.462 228 L N 0.158 121.367 121.223 -0.023 0.000 2.439 228 L HA 0.178 4.518 4.340 0.000 0.000 0.269 228 L C 0.329 177.285 176.870 0.144 0.000 1.179 228 L CA 0.115 54.960 54.840 0.008 0.000 0.828 228 L CB -0.112 41.986 42.059 0.065 0.000 1.106 228 L HN 0.288 nan 8.230 nan 0.000 0.467 229 H N 3.755 122.826 119.070 0.002 0.000 2.788 229 H HA 0.161 4.717 4.556 0.000 0.000 0.254 229 H C 0.860 176.219 175.328 0.052 0.000 1.541 229 H CA -0.574 55.477 56.048 0.005 0.000 1.295 229 H CB 0.573 30.332 29.762 -0.005 0.000 1.592 229 H HN 0.593 nan 8.280 nan 0.000 0.545 230 L N 1.199 122.524 121.223 0.169 0.000 1.990 230 L HA -0.265 4.075 4.340 0.000 0.000 0.213 230 L C 2.276 179.281 176.870 0.225 0.000 1.072 230 L CA 1.611 56.568 54.840 0.195 0.000 0.755 230 L CB -0.286 41.773 42.059 0.000 0.000 0.889 230 L HN 0.499 nan 8.230 nan 0.000 0.432 231 K N -0.256 120.216 120.400 0.121 0.000 2.026 231 K HA -0.163 4.157 4.320 0.000 0.000 0.208 231 K C 1.808 178.476 176.600 0.113 0.000 1.048 231 K CA 1.516 57.867 56.287 0.107 0.000 0.929 231 K CB -0.203 32.325 32.500 0.048 0.000 0.713 231 K HN 0.258 nan 8.250 nan 0.000 0.439 232 D N 0.704 121.162 120.400 0.096 0.000 2.149 232 D HA -0.156 4.484 4.640 0.000 0.000 0.198 232 D C 1.878 178.203 176.300 0.041 0.000 0.990 232 D CA 1.324 55.367 54.000 0.070 0.000 0.839 232 D CB -0.044 40.811 40.800 0.091 0.000 0.948 232 D HN 0.194 nan 8.370 nan 0.000 0.460 233 M N 0.058 119.691 119.600 0.054 0.000 2.099 233 M HA -0.150 4.330 4.480 0.000 0.000 0.262 233 M C 1.898 178.173 176.300 -0.041 0.000 1.067 233 M CA 1.232 56.477 55.300 -0.092 0.000 1.124 233 M CB -0.159 32.360 32.600 -0.134 0.000 1.353 233 M HN -0.144 nan 8.290 nan 0.000 0.410 234 D N 0.186 120.742 120.400 0.260 0.000 2.158 234 D HA -0.258 4.382 4.640 0.000 0.000 0.197 234 D C 1.957 178.337 176.300 0.132 0.000 0.995 234 D CA 1.390 55.590 54.000 0.333 0.000 0.846 234 D CB -0.071 41.001 40.800 0.454 0.000 0.941 234 D HN 0.393 nan 8.370 nan 0.000 0.456 235 Q N -0.859 118.993 119.800 0.086 0.000 2.291 235 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 235 Q C 1.264 177.277 176.000 0.021 0.000 0.976 235 Q CA 1.018 56.852 55.803 0.053 0.000 0.875 235 Q CB 0.126 28.889 28.738 0.043 0.000 0.927 235 Q HN 0.272 nan 8.270 nan 0.000 0.450 236 Q N -0.414 119.370 119.800 -0.026 0.000 2.356 236 Q HA 0.245 4.585 4.340 0.000 0.000 0.205 236 Q C -0.003 175.947 176.000 -0.083 0.000 0.901 236 Q CA 0.232 56.006 55.803 -0.047 0.000 0.938 236 Q CB 0.729 29.414 28.738 -0.088 0.000 1.081 236 Q HN 0.342 nan 8.270 nan 0.000 0.517 237 L N 0.468 121.618 121.223 -0.123 0.000 2.334 237 L HA 0.305 4.645 4.340 0.000 0.000 0.272 237 L C 0.941 177.775 176.870 -0.060 0.000 1.020 237 L CA -0.521 54.199 54.840 -0.199 0.000 0.812 237 L CB 1.209 42.972 42.059 -0.494 0.000 1.264 237 L HN -0.128 nan 8.230 nan 0.000 0.439 238 D N 1.175 121.522 120.400 -0.088 0.000 2.216 238 D HA 0.090 4.730 4.640 0.000 0.000 0.208 238 D C -0.302 176.143 176.300 0.242 0.000 0.960 238 D CA 1.352 55.406 54.000 0.090 0.000 0.861 238 D CB 0.614 41.467 40.800 0.089 0.000 0.985 238 D HN 0.337 nan 8.370 nan 0.000 0.493 239 F N -2.359 117.575 119.950 -0.026 0.000 2.807 239 F HA 0.487 5.014 4.527 0.000 0.000 0.316 239 F C -2.189 173.598 175.800 -0.022 0.000 1.162 239 F CA -1.684 56.348 58.000 0.054 0.000 0.910 239 F CB 0.432 39.446 39.000 0.024 0.000 1.314 239 F HN -0.343 nan 8.300 nan 0.000 0.454 240 W N 1.537 122.945 121.300 0.181 0.000 2.587 240 W HA 0.542 5.202 4.660 0.000 0.000 0.324 240 W C -0.742 175.828 176.519 0.086 0.000 1.040 240 W CA -0.706 56.662 57.345 0.038 0.000 1.222 240 W CB 1.498 30.892 29.460 -0.110 0.000 1.381 240 W HN 0.311 nan 8.180 nan 0.000 0.483 241 N N 3.774 122.647 118.700 0.289 0.000 2.558 241 N HA 0.168 4.908 4.740 0.000 0.000 0.233 241 N C -1.029 174.564 175.510 0.138 0.000 1.038 241 N CA -0.506 52.684 53.050 0.233 0.000 0.934 241 N CB 1.150 39.816 38.487 0.298 0.000 1.175 241 N HN 0.347 nan 8.380 nan 0.000 0.512 242 L N 2.633 123.874 121.223 0.030 0.000 2.361 242 L HA 0.242 4.582 4.340 0.000 0.000 0.278 242 L C 0.482 177.257 176.870 -0.159 0.000 1.113 242 L CA 0.238 55.038 54.840 -0.066 0.000 0.849 242 L CB 0.332 42.305 42.059 -0.144 0.000 1.155 242 L HN 0.414 nan 8.230 nan 0.000 0.452 243 M N 6.376 125.832 119.600 -0.240 0.000 3.436 243 M HA 0.207 4.688 4.480 0.000 0.000 0.240 243 M C 0.719 176.539 176.300 -0.801 0.000 1.469 243 M CA -0.036 54.819 55.300 -0.742 0.000 1.622 243 M CB 0.047 32.364 32.600 -0.471 0.000 1.098 243 M HN 0.795 nan 8.290 nan 0.000 0.568 244 A N 3.102 125.525 122.820 -0.662 0.000 3.074 244 A HA 0.367 4.687 4.320 0.000 0.000 0.251 244 A C -0.665 176.577 177.584 -0.571 0.000 1.695 244 A CA -0.153 51.694 52.037 -0.317 0.000 1.343 244 A CB -0.947 18.003 19.000 -0.083 0.000 1.078 244 A HN 0.733 nan 8.150 nan 0.000 0.644 245 Y N -4.777 115.272 120.300 -0.419 0.000 2.853 245 Y HA 0.541 5.091 4.550 0.000 0.000 0.326 245 Y C -0.248 175.521 175.900 -0.218 0.000 1.384 245 Y CA -1.887 55.934 58.100 -0.466 0.000 1.077 245 Y CB 0.119 38.515 38.460 -0.108 0.000 1.395 245 Y HN 0.157 nan 8.280 nan 0.000 0.451 246 D N -0.680 119.914 120.400 0.323 0.000 2.837 246 D HA -0.206 4.434 4.640 0.000 0.000 0.230 246 D C 0.246 176.826 176.300 0.466 0.000 1.152 246 D CA 1.078 55.334 54.000 0.428 0.000 0.736 246 D CB -1.283 39.747 40.800 0.383 0.000 1.084 246 D HN 0.635 nan 8.370 nan 0.000 0.429 247 Y N -0.805 119.677 120.300 0.304 0.000 2.571 247 Y HA 0.343 4.893 4.550 0.000 0.000 0.294 247 Y C 1.610 177.823 175.900 0.521 0.000 1.141 247 Y CA 0.556 58.834 58.100 0.297 0.000 1.308 247 Y CB 0.175 38.831 38.460 0.326 0.000 1.002 247 Y HN 0.253 nan 8.280 nan 0.000 0.551 248 A N -1.520 121.659 122.820 0.599 0.000 2.594 248 A HA 0.814 5.134 4.320 0.000 0.000 0.295 248 A C 0.084 177.660 177.584 -0.014 0.000 1.071 248 A CA 0.018 52.238 52.037 0.304 0.000 0.685 248 A CB 1.135 20.282 19.000 0.245 0.000 1.285 248 A HN 0.265 nan 8.150 nan 0.000 0.405 249 G N -0.720 107.681 108.800 -0.665 0.000 2.364 249 G HA2 0.536 4.496 3.960 0.000 0.000 0.286 249 G HA3 0.536 4.496 3.960 0.000 0.000 0.286 249 G C 0.904 175.353 174.900 -0.752 0.000 1.241 249 G CA 0.868 45.470 45.100 -0.831 0.000 0.887 249 G HN 1.885 nan 8.290 nan 0.000 0.484 250 S N -0.404 115.021 115.700 -0.458 0.000 2.440 250 S HA -0.113 4.357 4.470 0.000 0.000 0.238 250 S C 2.013 176.660 174.600 0.078 0.000 1.010 250 S CA 2.329 60.509 58.200 -0.034 0.000 0.972 250 S CB -0.679 62.563 63.200 0.071 0.000 0.774 250 S HN 1.168 nan 8.310 nan 0.000 0.501 251 F N 1.753 121.820 119.950 0.195 0.000 2.811 251 F HA 0.489 5.016 4.527 0.000 0.000 0.301 251 F C 0.914 176.849 175.800 0.225 0.000 1.151 251 F CA -0.379 57.730 58.000 0.180 0.000 1.412 251 F CB -0.804 38.269 39.000 0.122 0.000 1.113 251 F HN 0.187 nan 8.300 nan 0.000 0.579 252 S N 0.422 116.123 115.700 0.003 0.000 2.578 252 S HA 0.312 4.782 4.470 0.000 0.000 0.283 252 S C 1.357 176.115 174.600 0.263 0.000 1.195 252 S CA -0.137 58.152 58.200 0.148 0.000 1.050 252 S CB 1.124 64.340 63.200 0.026 0.000 1.012 252 S HN 0.380 nan 8.310 nan 0.000 0.511 253 S N 4.523 120.333 115.700 0.184 0.000 2.383 253 S HA 0.128 4.598 4.470 0.000 0.000 0.227 253 S C 0.540 175.248 174.600 0.180 0.000 1.026 253 S CA 0.491 58.773 58.200 0.137 0.000 0.981 253 S CB -0.627 62.616 63.200 0.071 0.000 0.818 253 S HN 0.615 nan 8.310 nan 0.000 0.472 254 L N 1.221 122.539 121.223 0.159 0.000 2.327 254 L HA 0.514 4.854 4.340 0.000 0.000 0.258 254 L C 0.147 176.898 176.870 -0.198 0.000 1.024 254 L CA -0.988 53.913 54.840 0.101 0.000 0.825 254 L CB 2.015 44.051 42.059 -0.039 0.000 1.386 254 L HN 0.197 nan 8.230 nan 0.000 0.417 255 S N -0.378 115.038 115.700 -0.473 0.000 2.579 255 S HA 0.718 5.188 4.470 0.000 0.000 0.275 255 S C -0.036 173.954 174.600 -1.017 0.000 1.345 255 S CA 0.131 57.465 58.200 -1.444 0.000 1.031 255 S CB 1.263 63.789 63.200 -1.124 0.000 0.892 255 S HN 0.939 nan 8.310 nan 0.000 0.529 256 G N 0.475 108.576 108.800 -1.165 0.000 2.550 256 G HA2 0.436 4.396 3.960 0.000 0.000 0.293 256 G HA3 0.436 4.396 3.960 0.000 0.000 0.293 256 G C -1.681 172.959 174.900 -0.433 0.000 1.402 256 G CA -0.960 43.760 45.100 -0.633 0.000 0.784 256 G HN 0.788 nan 8.290 nan 0.000 0.482 257 H N 0.367 119.412 119.070 -0.041 0.000 2.610 257 H HA 0.187 4.743 4.556 0.000 0.000 0.336 257 H C 0.928 176.370 175.328 0.191 0.000 1.087 257 H CA 0.481 56.567 56.048 0.064 0.000 1.405 257 H CB 1.998 31.794 29.762 0.058 0.000 1.460 257 H HN 0.717 nan 8.280 nan 0.000 0.538 258 Q N 1.509 121.478 119.800 0.282 0.000 2.392 258 Q HA 0.305 4.645 4.340 0.000 0.000 0.203 258 Q C 0.541 176.483 176.000 -0.097 0.000 0.917 258 Q CA 0.626 56.564 55.803 0.225 0.000 0.939 258 Q CB 0.875 29.744 28.738 0.219 0.000 1.063 258 Q HN 0.521 nan 8.270 nan 0.000 0.516 259 A N 1.412 124.190 122.820 -0.069 0.000 2.504 259 A HA 0.138 4.458 4.320 0.000 0.000 0.263 259 A C -0.594 176.968 177.584 -0.037 0.000 0.885 259 A CA -0.704 51.136 52.037 -0.330 0.000 1.086 259 A CB -0.277 18.606 19.000 -0.195 0.000 1.203 259 A HN 0.443 nan 8.150 nan 0.000 0.496 260 N N 0.401 119.193 118.700 0.154 0.000 2.441 260 N HA 0.098 4.838 4.740 0.000 0.000 0.251 260 N C 0.887 176.416 175.510 0.032 0.000 1.242 260 N CA 0.304 53.391 53.050 0.063 0.000 0.898 260 N CB 1.283 39.810 38.487 0.068 0.000 1.100 260 N HN -0.045 nan 8.380 nan 0.000 0.443 261 V N 0.805 120.590 119.914 -0.215 0.000 2.535 261 V HA -0.053 4.067 4.120 0.000 0.000 0.246 261 V C -0.064 175.715 176.094 -0.525 0.000 1.045 261 V CA 1.275 63.257 62.300 -0.531 0.000 1.058 261 V CB -0.758 30.411 31.823 -1.091 0.000 0.689 261 V HN 0.596 nan 8.190 nan 0.000 0.461 262 Y N -0.642 119.608 120.300 -0.082 0.000 2.562 262 Y HA 0.378 4.928 4.550 0.000 0.000 0.343 262 Y C 0.403 176.291 175.900 -0.021 0.000 1.025 262 Y CA -1.799 56.274 58.100 -0.045 0.000 1.082 262 Y CB 0.549 38.976 38.460 -0.054 0.000 1.264 262 Y HN -0.040 nan 8.280 nan 0.000 0.478 263 N N 1.339 120.142 118.700 0.173 0.000 2.518 263 N HA -0.076 4.664 4.740 0.000 0.000 0.266 263 N C -1.189 174.360 175.510 0.065 0.000 1.196 263 N CA -0.019 53.080 53.050 0.081 0.000 0.947 263 N CB 0.647 39.159 38.487 0.042 0.000 1.098 263 N HN 0.699 nan 8.380 nan 0.000 0.450 264 D N 1.835 122.261 120.400 0.044 0.000 2.456 264 D HA 0.064 4.705 4.640 0.000 0.000 0.219 264 D C 1.253 177.557 176.300 0.006 0.000 1.126 264 D CA -0.357 53.659 54.000 0.026 0.000 0.890 264 D CB 0.738 41.562 40.800 0.040 0.000 1.025 264 D HN 0.637 nan 8.370 nan 0.000 0.511 265 T N -0.289 114.262 114.554 -0.006 0.000 2.929 265 T HA -0.180 4.170 4.350 0.000 0.000 0.271 265 T C 1.683 176.373 174.700 -0.017 0.000 1.085 265 T CA 1.269 63.359 62.100 -0.016 0.000 1.125 265 T CB -0.145 68.709 68.868 -0.023 0.000 0.874 265 T HN 0.262 nan 8.240 nan 0.000 0.494 266 S N 0.684 116.377 115.700 -0.013 0.000 2.528 266 S HA 0.137 4.607 4.470 0.000 0.000 0.219 266 S C 0.876 175.466 174.600 -0.018 0.000 0.985 266 S CA 0.036 58.227 58.200 -0.015 0.000 0.914 266 S CB -0.295 62.899 63.200 -0.010 0.000 0.776 266 S HN 0.501 nan 8.310 nan 0.000 0.526 267 N N 0.930 119.621 118.700 -0.015 0.000 2.725 267 N HA 0.244 4.984 4.740 0.000 0.000 0.225 267 N C -2.423 173.074 175.510 -0.022 0.000 1.465 267 N CA -1.364 51.670 53.050 -0.026 0.000 0.830 267 N CB 1.089 39.560 38.487 -0.027 0.000 1.460 267 N HN 0.006 nan 8.380 nan 0.000 0.538 268 P HA -0.143 nan 4.420 nan 0.000 0.217 268 P C 1.443 178.715 177.300 -0.047 0.000 1.148 268 P CA 0.761 63.843 63.100 -0.031 0.000 0.828 268 P CB 0.566 32.243 31.700 -0.038 0.000 0.783 269 L N 0.344 121.530 121.223 -0.061 0.000 2.265 269 L HA -0.106 4.234 4.340 0.000 0.000 0.215 269 L C 2.608 179.416 176.870 -0.103 0.000 1.117 269 L CA 1.744 56.536 54.840 -0.080 0.000 0.782 269 L CB -0.921 41.089 42.059 -0.082 0.000 0.914 269 L HN 0.143 nan 8.230 nan 0.000 0.441 270 S N -2.156 113.484 115.700 -0.100 0.000 2.528 270 S HA -0.031 4.439 4.470 0.000 0.000 0.219 270 S C 1.103 175.695 174.600 -0.014 0.000 0.985 270 S CA 0.364 58.468 58.200 -0.159 0.000 0.914 270 S CB -0.376 62.704 63.200 -0.200 0.000 0.776 270 S HN 0.432 nan 8.310 nan 0.000 0.526 271 T N -0.316 114.262 114.554 0.040 0.000 3.390 271 T HA 0.456 4.806 4.350 0.000 0.000 0.351 271 T C -1.929 172.765 174.700 -0.010 0.000 1.759 271 T CA -1.560 60.597 62.100 0.096 0.000 1.561 271 T CB 1.267 70.204 68.868 0.114 0.000 1.011 271 T HN 0.017 nan 8.240 nan 0.000 0.689 272 P HA 0.048 nan 4.420 nan 0.000 0.222 272 P C -0.260 176.665 177.300 -0.625 0.000 1.147 272 P CA 0.621 63.553 63.100 -0.280 0.000 0.790 272 P CB 0.010 31.610 31.700 -0.166 0.000 0.780 273 F N -0.222 119.658 119.950 -0.117 0.000 2.650 273 F HA 0.431 4.958 4.527 0.000 0.000 0.320 273 F C 0.138 175.735 175.800 -0.338 0.000 1.091 273 F CA -0.903 56.884 58.000 -0.354 0.000 0.962 273 F CB 1.482 40.001 39.000 -0.802 0.000 1.363 273 F HN -0.181 nan 8.300 nan 0.000 0.482 274 N N -2.579 116.026 118.700 -0.157 0.000 2.367 274 N HA 0.305 5.045 4.740 0.000 0.000 0.278 274 N C -0.704 174.793 175.510 -0.022 0.000 1.117 274 N CA -0.681 52.353 53.050 -0.027 0.000 0.867 274 N CB 1.659 40.169 38.487 0.037 0.000 1.649 274 N HN 0.376 nan 8.380 nan 0.000 0.479 275 T N 0.011 114.620 114.554 0.092 0.000 2.788 275 T HA -0.204 4.146 4.350 0.000 0.000 0.268 275 T C 1.443 176.195 174.700 0.087 0.000 1.044 275 T CA 1.759 63.929 62.100 0.115 0.000 1.139 275 T CB -0.286 68.636 68.868 0.090 0.000 0.867 275 T HN 0.657 nan 8.240 nan 0.000 0.454 276 Q N 1.146 120.971 119.800 0.041 0.000 2.096 276 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 276 Q C 2.277 178.350 176.000 0.121 0.000 0.982 276 Q CA 2.033 57.921 55.803 0.141 0.000 0.850 276 Q CB -0.948 27.917 28.738 0.213 0.000 0.901 276 Q HN 0.422 nan 8.270 nan 0.000 0.422 277 T N 0.241 114.844 114.554 0.082 0.000 2.720 277 T HA -0.162 4.188 4.350 0.000 0.000 0.268 277 T C 1.672 176.397 174.700 0.042 0.000 1.037 277 T CA 1.428 63.557 62.100 0.049 0.000 1.144 277 T CB -0.610 68.270 68.868 0.020 0.000 0.864 277 T HN 0.498 nan 8.240 nan 0.000 0.444 278 A N 1.159 124.018 122.820 0.065 0.000 1.877 278 A HA 0.026 4.346 4.320 0.000 0.000 0.216 278 A C 2.306 180.004 177.584 0.190 0.000 1.186 278 A CA 1.160 53.258 52.037 0.102 0.000 0.620 278 A CB -0.837 18.258 19.000 0.158 0.000 0.822 278 A HN 0.475 nan 8.150 nan 0.000 0.443 279 L N -0.408 120.917 121.223 0.170 0.000 2.083 279 L HA -0.203 4.137 4.340 0.000 0.000 0.209 279 L C 2.054 178.978 176.870 0.091 0.000 1.083 279 L CA 1.381 56.306 54.840 0.143 0.000 0.752 279 L CB -0.715 41.401 42.059 0.095 0.000 0.899 279 L HN 0.343 nan 8.230 nan 0.000 0.433 280 D N 0.223 120.661 120.400 0.065 0.000 2.117 280 D HA -0.170 4.470 4.640 0.000 0.000 0.197 280 D C 2.381 178.673 176.300 -0.014 0.000 0.987 280 D CA 1.214 55.230 54.000 0.026 0.000 0.829 280 D CB -0.199 40.617 40.800 0.026 0.000 0.961 280 D HN 0.275 nan 8.370 nan 0.000 0.460 281 L N -0.399 120.795 121.223 -0.048 0.000 2.017 281 L HA -0.199 4.141 4.340 0.000 0.000 0.208 281 L C 2.503 179.255 176.870 -0.197 0.000 1.073 281 L CA 1.050 55.802 54.840 -0.148 0.000 0.745 281 L CB -0.500 41.416 42.059 -0.237 0.000 0.894 281 L HN 0.046 nan 8.230 nan 0.000 0.432 282 Y N 0.063 120.273 120.300 -0.150 0.000 2.145 282 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 282 Y C 2.826 178.600 175.900 -0.210 0.000 1.145 282 Y CA 1.387 59.340 58.100 -0.245 0.000 1.148 282 Y CB -0.292 37.968 38.460 -0.334 0.000 0.981 282 Y HN 0.008 nan 8.280 nan 0.000 0.507 283 R N -0.479 120.028 120.500 0.012 0.000 2.066 283 R HA -0.094 4.246 4.340 0.000 0.000 0.232 283 R C 2.481 178.760 176.300 -0.034 0.000 1.131 283 R CA 1.094 57.179 56.100 -0.025 0.000 0.955 283 R CB -0.630 29.659 30.300 -0.019 0.000 0.851 283 R HN 0.288 nan 8.270 nan 0.000 0.432 284 A N 0.670 123.467 122.820 -0.037 0.000 2.019 284 A HA -0.057 4.263 4.320 0.000 0.000 0.219 284 A C 2.142 179.695 177.584 -0.051 0.000 1.164 284 A CA 1.547 53.561 52.037 -0.040 0.000 0.644 284 A CB -0.696 18.280 19.000 -0.041 0.000 0.805 284 A HN 0.467 nan 8.150 nan 0.000 0.449 285 G N -2.060 106.696 108.800 -0.072 0.000 2.848 285 G HA2 0.347 4.307 3.960 0.000 0.000 0.208 285 G HA3 0.347 4.307 3.960 0.000 0.000 0.208 285 G C 1.104 175.974 174.900 -0.050 0.000 1.152 285 G CA 0.571 45.625 45.100 -0.077 0.000 0.789 285 G HN 1.617 nan 8.290 nan 0.000 0.531 286 G N -1.470 107.305 108.800 -0.042 0.000 2.179 286 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 286 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 286 G C 0.188 175.076 174.900 -0.020 0.000 0.990 286 G CA -0.007 45.080 45.100 -0.022 0.000 0.646 286 G HN 0.649 nan 8.290 nan 0.000 0.517 287 V N 3.645 123.521 119.914 -0.063 0.000 2.455 287 V HA 0.421 4.541 4.120 0.000 0.000 0.273 287 V C -1.102 174.947 176.094 -0.074 0.000 1.045 287 V CA -1.179 61.061 62.300 -0.101 0.000 0.976 287 V CB 1.171 32.787 31.823 -0.345 0.000 0.993 287 V HN 0.272 nan 8.190 nan 0.000 0.475 288 P HA 0.142 nan 4.420 nan 0.000 0.271 288 P C 0.573 177.848 177.300 -0.042 0.000 1.216 288 P CA -0.125 62.964 63.100 -0.019 0.000 0.776 288 P CB 1.251 32.958 31.700 0.013 0.000 0.881 289 A N 4.270 127.063 122.820 -0.046 0.000 1.948 289 A HA -0.249 4.071 4.320 0.000 0.000 0.220 289 A C 1.615 179.176 177.584 -0.038 0.000 1.177 289 A CA 2.153 54.155 52.037 -0.059 0.000 0.636 289 A CB -1.499 17.467 19.000 -0.058 0.000 0.815 289 A HN 0.715 nan 8.150 nan 0.000 0.449 290 N N -0.632 118.058 118.700 -0.016 0.000 2.575 290 N HA -0.047 4.693 4.740 0.000 0.000 0.192 290 N C 0.728 176.250 175.510 0.021 0.000 1.200 290 N CA 1.014 54.061 53.050 -0.005 0.000 0.897 290 N CB -0.234 38.239 38.487 -0.022 0.000 0.990 290 N HN 0.549 nan 8.380 nan 0.000 0.449 291 K N -0.154 120.278 120.400 0.053 0.000 2.374 291 K HA 0.313 4.633 4.320 0.000 0.000 0.202 291 K C -0.270 176.444 176.600 0.190 0.000 1.040 291 K CA -0.090 56.295 56.287 0.165 0.000 1.085 291 K CB 0.782 33.435 32.500 0.255 0.000 0.873 291 K HN 0.220 nan 8.250 nan 0.000 0.539 292 I N 2.138 122.725 120.570 0.028 0.000 2.328 292 I HA 0.158 4.328 4.170 0.000 0.000 0.287 292 I C -0.383 175.716 176.117 -0.030 0.000 1.012 292 I CA -0.932 60.345 61.300 -0.038 0.000 1.195 292 I CB 1.591 39.469 38.000 -0.204 0.000 1.350 292 I HN -0.291 nan 8.210 nan 0.000 0.464 293 V N 7.083 127.001 119.914 0.008 0.000 2.432 293 V HA 0.161 4.281 4.120 0.000 0.000 0.275 293 V C 0.102 176.157 176.094 -0.065 0.000 1.043 293 V CA -0.642 61.628 62.300 -0.050 0.000 0.925 293 V CB 1.592 33.379 31.823 -0.059 0.000 0.985 293 V HN 0.435 nan 8.190 nan 0.000 0.466 294 L N 5.946 127.106 121.223 -0.104 0.000 2.407 294 L HA 0.537 4.877 4.340 0.000 0.000 0.282 294 L C 0.887 177.665 176.870 -0.153 0.000 1.110 294 L CA 0.539 55.318 54.840 -0.102 0.000 0.863 294 L CB 0.169 42.187 42.059 -0.068 0.000 1.207 294 L HN 0.725 nan 8.230 nan 0.000 0.454 295 G N 5.873 114.621 108.800 -0.087 0.000 2.442 295 G HA2 0.468 4.428 3.960 0.000 0.000 0.249 295 G HA3 0.468 4.428 3.960 0.000 0.000 0.249 295 G C -0.519 174.426 174.900 0.074 0.000 1.263 295 G CA -0.518 44.594 45.100 0.020 0.000 0.846 295 G HN 0.625 nan 8.290 nan 0.000 0.555 296 M N 2.886 122.559 119.600 0.122 0.000 2.484 296 M HA 0.356 4.836 4.480 0.000 0.000 0.289 296 M C -2.571 173.865 176.300 0.227 0.000 1.206 296 M CA -1.816 53.562 55.300 0.131 0.000 0.892 296 M CB 3.585 36.128 32.600 -0.095 0.000 1.712 296 M HN 0.293 nan 8.290 nan 0.000 0.462 297 P HA 0.299 nan 4.420 nan 0.000 0.288 297 P C -0.846 176.396 177.300 -0.098 0.000 1.267 297 P CA -0.350 62.592 63.100 -0.264 0.000 0.815 297 P CB 1.030 32.230 31.700 -0.834 0.000 0.989 298 L N 3.518 124.769 121.223 0.047 0.000 3.034 298 L HA 0.292 4.632 4.340 0.000 0.000 0.245 298 L C -0.310 176.709 176.870 0.248 0.000 1.295 298 L CA -0.356 54.561 54.840 0.128 0.000 1.068 298 L CB -0.654 41.497 42.059 0.153 0.000 1.426 298 L HN 0.493 nan 8.230 nan 0.000 0.531 299 Y N -3.229 117.157 120.300 0.142 0.000 2.689 299 Y HA 0.802 5.352 4.550 0.000 0.000 0.333 299 Y C -0.317 175.723 175.900 0.233 0.000 1.208 299 Y CA -1.380 56.819 58.100 0.165 0.000 1.055 299 Y CB 0.790 39.294 38.460 0.073 0.000 1.304 299 Y HN -0.122 nan 8.280 nan 0.000 0.455 300 G N 1.133 110.179 108.800 0.410 0.000 2.481 300 G HA2 0.671 4.631 3.960 0.000 0.000 0.315 300 G HA3 0.671 4.631 3.960 0.000 0.000 0.315 300 G C -1.519 173.645 174.900 0.439 0.000 1.231 300 G CA -1.465 43.875 45.100 0.400 0.000 0.968 300 G HN 0.583 nan 8.290 nan 0.000 0.482 301 R N 0.765 121.453 120.500 0.312 0.000 2.338 301 R HA 0.477 4.817 4.340 0.000 0.000 0.317 301 R C -0.131 176.119 176.300 -0.083 0.000 0.968 301 R CA -0.411 55.762 56.100 0.123 0.000 0.849 301 R CB 1.776 32.123 30.300 0.078 0.000 1.128 301 R HN 0.681 nan 8.270 nan 0.000 0.448 302 S N 2.122 117.695 115.700 -0.211 0.000 2.651 302 S HA 0.711 5.181 4.470 0.000 0.000 0.291 302 S C -0.510 173.562 174.600 -0.879 0.000 1.141 302 S CA -0.670 57.285 58.200 -0.408 0.000 1.027 302 S CB 1.122 64.208 63.200 -0.189 0.000 1.043 302 S HN 0.384 nan 8.310 nan 0.000 0.530 303 F N 0.127 119.845 119.950 -0.387 0.000 2.557 303 F HA 0.687 5.214 4.527 0.000 0.000 0.316 303 F C 0.326 176.088 175.800 -0.064 0.000 1.141 303 F CA -0.776 57.059 58.000 -0.274 0.000 0.922 303 F CB 1.871 40.599 39.000 -0.453 0.000 1.194 303 F HN 0.930 nan 8.300 nan 0.000 0.443 304 A N 2.455 125.520 122.820 0.408 0.000 2.295 304 A HA 0.590 4.910 4.320 0.000 0.000 0.318 304 A C 0.267 178.094 177.584 0.406 0.000 1.134 304 A CA -0.685 51.672 52.037 0.532 0.000 0.827 304 A CB 0.286 19.604 19.000 0.529 0.000 1.136 304 A HN 0.885 nan 8.150 nan 0.000 0.493 305 N N -0.055 118.845 118.700 0.333 0.000 2.727 305 N HA -0.137 4.603 4.740 0.000 0.000 0.251 305 N C -0.321 175.334 175.510 0.242 0.000 1.040 305 N CA 1.518 54.711 53.050 0.238 0.000 0.712 305 N CB -1.182 37.413 38.487 0.180 0.000 0.912 305 N HN 0.821 nan 8.380 nan 0.000 0.545 306 T N -1.099 113.622 114.554 0.278 0.000 2.893 306 T HA 0.299 4.649 4.350 0.000 0.000 0.291 306 T C 0.601 175.439 174.700 0.230 0.000 1.028 306 T CA -0.630 61.604 62.100 0.223 0.000 0.995 306 T CB 1.290 70.275 68.868 0.195 0.000 1.051 306 T HN -0.047 nan 8.240 nan 0.000 0.470 307 D N 2.063 122.518 120.400 0.092 0.000 2.277 307 D HA 0.263 4.903 4.640 0.000 0.000 0.208 307 D C 1.053 177.200 176.300 -0.254 0.000 0.962 307 D CA 1.011 55.029 54.000 0.031 0.000 0.865 307 D CB 0.324 41.118 40.800 -0.010 0.000 0.939 307 D HN 0.833 nan 8.370 nan 0.000 0.510 308 G N -0.374 108.243 108.800 -0.304 0.000 2.327 308 G HA2 0.204 4.164 3.960 0.000 0.000 0.291 308 G HA3 0.204 4.164 3.960 0.000 0.000 0.291 308 G C -3.042 171.579 174.900 -0.466 0.000 1.290 308 G CA -1.012 43.767 45.100 -0.534 0.000 0.857 308 G HN -0.257 nan 8.290 nan 0.000 0.520 309 P HA 0.378 nan 4.420 nan 0.000 0.268 309 P C 0.844 177.880 177.300 -0.440 0.000 1.204 309 P CA 1.968 64.674 63.100 -0.658 0.000 0.768 309 P CB 0.956 32.157 31.700 -0.830 0.000 0.842 310 G N 0.875 109.415 108.800 -0.433 0.000 2.176 310 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 310 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 310 G C 0.014 174.796 174.900 -0.196 0.000 1.024 310 G CA -0.089 44.847 45.100 -0.274 0.000 0.755 310 G HN 0.475 nan 8.290 nan 0.000 0.507 311 K N -0.504 119.774 120.400 -0.204 0.000 2.350 311 K HA 0.588 4.908 4.320 0.000 0.000 0.241 311 K C -2.729 173.859 176.600 -0.020 0.000 0.994 311 K CA -2.229 53.994 56.287 -0.107 0.000 0.839 311 K CB 1.643 34.078 32.500 -0.108 0.000 1.244 311 K HN -0.070 nan 8.250 nan 0.000 0.443 312 P HA 0.077 nan 4.420 nan 0.000 0.269 312 P C -1.097 176.291 177.300 0.147 0.000 1.209 312 P CA 0.216 63.346 63.100 0.050 0.000 0.776 312 P CB 0.185 31.884 31.700 -0.001 0.000 0.876 313 Y N -0.262 120.051 120.300 0.021 0.000 2.677 313 Y HA 0.742 5.292 4.550 0.000 0.000 0.334 313 Y C -1.254 174.705 175.900 0.098 0.000 1.154 313 Y CA -1.509 56.641 58.100 0.083 0.000 1.070 313 Y CB 1.226 39.776 38.460 0.150 0.000 1.294 313 Y HN 0.160 nan 8.280 nan 0.000 0.475 314 N N 0.868 119.631 118.700 0.106 0.000 2.581 314 N HA 0.524 5.264 4.740 0.000 0.000 0.279 314 N C -0.558 175.056 175.510 0.173 0.000 1.124 314 N CA 0.634 53.676 53.050 -0.014 0.000 0.833 314 N CB 1.331 39.829 38.487 0.019 0.000 1.338 314 N HN 1.499 nan 8.380 nan 0.000 0.533 315 G N 0.521 109.439 108.800 0.196 0.000 2.781 315 G HA2 -0.140 3.820 3.960 0.000 0.000 0.683 315 G HA3 -0.140 3.820 3.960 0.000 0.000 0.683 315 G C 0.309 175.446 174.900 0.395 0.000 1.390 315 G CA -0.258 45.001 45.100 0.266 0.000 0.850 315 G HN 1.245 nan 8.290 nan 0.000 0.557 316 V N -1.310 118.761 119.914 0.262 0.000 3.477 316 V HA 0.682 4.802 4.120 0.000 0.000 0.297 316 V C 1.769 178.078 176.094 0.358 0.000 1.433 316 V CA 1.194 63.603 62.300 0.182 0.000 1.052 316 V CB -0.273 31.531 31.823 -0.032 0.000 0.895 316 V HN 2.998 nan 8.190 nan 0.000 0.438 317 G N 0.944 109.949 108.800 0.341 0.000 2.642 317 G HA2 -0.164 3.797 3.960 0.000 0.000 0.231 317 G HA3 -0.164 3.797 3.960 0.000 0.000 0.231 317 G C -0.308 174.723 174.900 0.217 0.000 1.338 317 G CA 0.260 45.560 45.100 0.333 0.000 0.883 317 G HN 0.545 nan 8.290 nan 0.000 0.570 318 Q N -0.130 119.798 119.800 0.213 0.000 2.315 318 Q HA 0.673 5.013 4.340 0.000 0.000 0.166 318 Q C 0.837 176.574 176.000 -0.438 0.000 1.056 318 Q CA 0.446 56.231 55.803 -0.029 0.000 1.061 318 Q CB 0.393 29.125 28.738 -0.011 0.000 1.981 318 Q HN 1.916 nan 8.270 nan 0.000 0.530 319 G N -1.403 106.786 108.800 -1.018 0.000 2.495 319 G HA2 0.302 4.262 3.960 0.000 0.000 0.294 319 G HA3 0.302 4.262 3.960 0.000 0.000 0.294 319 G C -0.042 174.044 174.900 -1.357 0.000 1.397 319 G CA -0.127 43.841 45.100 -1.887 0.000 0.790 319 G HN 0.343 nan 8.290 nan 0.000 0.486 320 S N -1.110 113.935 115.700 -1.093 0.000 2.355 320 S HA -0.036 4.434 4.470 0.000 0.000 0.222 320 S C 1.236 175.093 174.600 -1.239 0.000 1.031 320 S CA 1.963 59.579 58.200 -0.973 0.000 0.993 320 S CB -0.166 62.572 63.200 -0.771 0.000 0.859 320 S HN 0.597 nan 8.310 nan 0.000 0.453 321 W N 1.125 122.292 121.300 -0.223 0.000 2.520 321 W HA 0.334 4.994 4.660 0.000 0.000 0.272 321 W C 0.183 176.611 176.519 -0.153 0.000 0.984 321 W CA -0.553 56.709 57.345 -0.139 0.000 1.314 321 W CB 0.670 30.082 29.460 -0.080 0.000 0.945 321 W HN 0.162 nan 8.180 nan 0.000 0.596 322 E N 0.476 120.625 120.200 -0.085 0.000 2.372 322 E HA 0.283 4.633 4.350 0.000 0.000 0.279 322 E C -0.768 175.700 176.600 -0.220 0.000 0.946 322 E CA -0.983 55.357 56.400 -0.101 0.000 0.769 322 E CB 0.761 30.433 29.700 -0.046 0.000 1.230 322 E HN -0.286 nan 8.360 nan 0.000 0.442 323 N N 0.521 119.122 118.700 -0.165 0.000 2.454 323 N HA 0.210 4.950 4.740 0.000 0.000 0.254 323 N C 1.049 176.463 175.510 -0.159 0.000 1.228 323 N CA 1.686 54.632 53.050 -0.173 0.000 0.900 323 N CB 0.930 39.377 38.487 -0.067 0.000 1.089 323 N HN 0.954 nan 8.380 nan 0.000 0.449 324 G N -0.354 108.348 108.800 -0.164 0.000 2.205 324 G HA2 -0.252 3.708 3.960 0.000 0.000 0.261 324 G HA3 -0.252 3.708 3.960 0.000 0.000 0.261 324 G C -0.288 174.532 174.900 -0.133 0.000 0.980 324 G CA 0.359 45.398 45.100 -0.102 0.000 0.632 324 G HN 0.508 nan 8.290 nan 0.000 0.533 325 V N -0.100 119.632 119.914 -0.302 0.000 2.531 325 V HA 0.743 4.863 4.120 0.000 0.000 0.301 325 V C -0.628 175.239 176.094 -0.378 0.000 1.034 325 V CA -0.825 61.373 62.300 -0.169 0.000 0.865 325 V CB 1.362 33.104 31.823 -0.135 0.000 0.995 325 V HN 0.307 nan 8.190 nan 0.000 0.424 326 W N 1.526 122.882 121.300 0.094 0.000 2.656 326 W HA 0.546 5.206 4.660 0.000 0.000 0.327 326 W C -0.198 176.377 176.519 0.093 0.000 1.041 326 W CA -0.652 56.718 57.345 0.041 0.000 1.229 326 W CB 1.049 30.515 29.460 0.010 0.000 1.397 326 W HN 0.430 nan 8.180 nan 0.000 0.479 327 D N 1.529 122.085 120.400 0.261 0.000 2.455 327 D HA -0.129 4.511 4.640 0.000 0.000 0.241 327 D C 0.858 177.270 176.300 0.187 0.000 1.138 327 D CA 0.218 54.361 54.000 0.237 0.000 0.877 327 D CB 0.514 41.437 40.800 0.204 0.000 1.187 327 D HN 0.474 nan 8.370 nan 0.000 0.451 328 Y N 3.627 123.973 120.300 0.076 0.000 2.256 328 Y HA -0.250 4.300 4.550 0.000 0.000 0.288 328 Y C 1.902 177.778 175.900 -0.040 0.000 1.155 328 Y CA 1.783 59.869 58.100 -0.024 0.000 1.203 328 Y CB 0.040 38.519 38.460 0.032 0.000 0.980 328 Y HN 0.419 nan 8.280 nan 0.000 0.530 329 K N -0.145 120.159 120.400 -0.160 0.000 2.360 329 K HA 0.032 4.352 4.320 0.000 0.000 0.201 329 K C 1.710 178.173 176.600 -0.228 0.000 1.046 329 K CA 1.174 57.301 56.287 -0.268 0.000 0.945 329 K CB -0.371 32.083 32.500 -0.077 0.000 0.750 329 K HN 0.276 nan 8.250 nan 0.000 0.464 330 A N 1.152 123.881 122.820 -0.152 0.000 2.308 330 A HA 0.285 4.605 4.320 0.000 0.000 0.217 330 A C 0.425 177.885 177.584 -0.208 0.000 1.216 330 A CA -0.315 51.653 52.037 -0.115 0.000 0.864 330 A CB -0.001 19.008 19.000 0.016 0.000 0.902 330 A HN 0.186 nan 8.150 nan 0.000 0.499 331 L N 1.084 122.101 121.223 -0.342 0.000 2.334 331 L HA 0.436 4.776 4.340 0.000 0.000 0.273 331 L C -2.374 174.306 176.870 -0.316 0.000 1.013 331 L CA -2.419 52.161 54.840 -0.432 0.000 0.816 331 L CB 2.031 43.574 42.059 -0.860 0.000 1.278 331 L HN 0.017 nan 8.230 nan 0.000 0.431 332 P HA 0.161 nan 4.420 nan 0.000 0.277 332 P C -1.325 175.896 177.300 -0.132 0.000 1.240 332 P CA -0.562 62.483 63.100 -0.091 0.000 0.798 332 P CB 0.886 32.628 31.700 0.069 0.000 0.979 333 Q N 0.375 120.082 119.800 -0.155 0.000 2.382 333 Q HA 0.455 4.795 4.340 0.000 0.000 0.229 333 Q C 0.331 176.267 176.000 -0.107 0.000 1.006 333 Q CA -0.675 55.026 55.803 -0.170 0.000 0.916 333 Q CB 0.403 28.988 28.738 -0.254 0.000 1.235 333 Q HN 0.538 nan 8.270 nan 0.000 0.512 334 A N 0.532 123.291 122.820 -0.102 0.000 2.540 334 A HA 0.369 4.690 4.320 0.000 0.000 0.239 334 A C 1.178 178.720 177.584 -0.069 0.000 1.061 334 A CA 0.782 52.775 52.037 -0.074 0.000 0.758 334 A CB -0.729 18.229 19.000 -0.070 0.000 0.991 334 A HN 0.980 nan 8.150 nan 0.000 0.502 335 G N 0.525 109.295 108.800 -0.050 0.000 2.241 335 G HA2 0.152 4.112 3.960 0.000 0.000 0.244 335 G HA3 0.152 4.112 3.960 0.000 0.000 0.244 335 G C 0.558 175.440 174.900 -0.030 0.000 0.998 335 G CA 0.551 45.625 45.100 -0.043 0.000 0.621 335 G HN 2.215 nan 8.290 nan 0.000 0.519 336 A N -0.209 122.598 122.820 -0.021 0.000 2.282 336 A HA 0.838 5.159 4.320 0.000 0.000 0.319 336 A C 0.205 177.800 177.584 0.018 0.000 1.121 336 A CA 0.682 52.728 52.037 0.015 0.000 0.836 336 A CB 1.102 20.129 19.000 0.044 0.000 1.146 336 A HN 0.695 nan 8.150 nan 0.000 0.494 337 T N 1.804 116.382 114.554 0.039 0.000 2.807 337 T HA 0.381 4.732 4.350 0.000 0.000 0.279 337 T C -0.381 174.209 174.700 -0.183 0.000 0.993 337 T CA -0.362 61.691 62.100 -0.078 0.000 0.970 337 T CB 1.036 69.840 68.868 -0.106 0.000 0.950 337 T HN 0.682 nan 8.240 nan 0.000 0.441 338 E N 2.219 122.278 120.200 -0.235 0.000 2.343 338 E HA 0.261 4.611 4.350 0.000 0.000 0.269 338 E C -0.372 175.876 176.600 -0.586 0.000 1.047 338 E CA -0.570 55.677 56.400 -0.256 0.000 0.874 338 E CB 0.698 30.333 29.700 -0.108 0.000 1.033 338 E HN 0.550 nan 8.360 nan 0.000 0.409 339 H N 0.294 119.106 119.070 -0.431 0.000 2.717 339 H HA 0.393 4.949 4.556 0.000 0.000 0.366 339 H C -1.028 174.050 175.328 -0.417 0.000 1.132 339 H CA -0.682 55.065 56.048 -0.501 0.000 1.180 339 H CB 1.818 31.019 29.762 -0.936 0.000 1.678 339 H HN 0.160 nan 8.280 nan 0.000 0.537 340 V N 4.135 123.984 119.914 -0.110 0.000 2.540 340 V HA 0.255 4.375 4.120 0.000 0.000 0.302 340 V C -0.046 176.045 176.094 -0.005 0.000 1.035 340 V CA -0.671 61.591 62.300 -0.064 0.000 0.873 340 V CB 2.136 33.927 31.823 -0.054 0.000 0.992 340 V HN 0.502 nan 8.190 nan 0.000 0.428 341 L N 7.434 128.661 121.223 0.007 0.000 2.371 341 L HA 0.351 4.691 4.340 0.000 0.000 0.262 341 L C -1.269 175.592 176.870 -0.014 0.000 1.054 341 L CA -1.439 53.408 54.840 0.011 0.000 0.924 341 L CB 1.716 43.778 42.059 0.005 0.000 1.295 341 L HN 0.465 nan 8.230 nan 0.000 0.441 342 P HA -0.191 nan 4.420 nan 0.000 0.218 342 P C 0.696 178.011 177.300 0.026 0.000 1.148 342 P CA 1.139 64.243 63.100 0.007 0.000 0.822 342 P CB 0.521 32.228 31.700 0.011 0.000 0.784 343 D N 0.338 120.750 120.400 0.020 0.000 2.158 343 D HA -0.144 4.496 4.640 0.000 0.000 0.197 343 D C 1.745 178.107 176.300 0.104 0.000 0.995 343 D CA 1.172 55.189 54.000 0.028 0.000 0.846 343 D CB -0.389 40.411 40.800 -0.001 0.000 0.941 343 D HN 0.412 nan 8.370 nan 0.000 0.456 344 I N -4.107 116.501 120.570 0.064 0.000 4.025 344 I HA 0.263 4.433 4.170 0.000 0.000 0.336 344 I C -0.127 175.969 176.117 -0.035 0.000 1.390 344 I CA -0.242 61.107 61.300 0.081 0.000 1.099 344 I CB -0.029 37.959 38.000 -0.020 0.000 1.049 344 I HN -0.231 nan 8.210 nan 0.000 0.394 345 M N 1.667 121.246 119.600 -0.035 0.000 2.350 345 M HA -0.183 4.297 4.480 0.000 0.000 0.190 345 M C -0.195 176.040 176.300 -0.109 0.000 0.710 345 M CA 0.811 56.059 55.300 -0.087 0.000 0.495 345 M CB -1.529 30.970 32.600 -0.168 0.000 1.136 345 M HN 0.695 nan 8.290 nan 0.000 0.901 346 A N 0.481 123.234 122.820 -0.111 0.000 2.539 346 A HA 0.951 5.271 4.320 0.000 0.000 0.296 346 A C -0.107 177.441 177.584 -0.061 0.000 1.073 346 A CA 0.111 52.078 52.037 -0.117 0.000 0.700 346 A CB 1.844 20.673 19.000 -0.284 0.000 1.296 346 A HN 0.679 nan 8.150 nan 0.000 0.405 347 S N -0.211 115.469 115.700 -0.033 0.000 2.627 347 S HA 0.949 5.419 4.470 0.000 0.000 0.283 347 S C -0.893 173.697 174.600 -0.017 0.000 1.127 347 S CA -0.533 57.622 58.200 -0.076 0.000 0.863 347 S CB 1.451 64.529 63.200 -0.203 0.000 1.121 347 S HN 1.954 nan 8.310 nan 0.000 0.479 348 Y N -1.677 118.528 120.300 -0.158 0.000 2.677 348 Y HA 0.794 5.344 4.550 0.000 0.000 0.334 348 Y C -0.875 175.046 175.900 0.035 0.000 1.196 348 Y CA -0.937 57.092 58.100 -0.119 0.000 1.059 348 Y CB 0.668 39.175 38.460 0.077 0.000 1.315 348 Y HN 0.946 nan 8.280 nan 0.000 0.455 349 S N 1.167 117.061 115.700 0.323 0.000 2.537 349 S HA 0.764 5.234 4.470 0.000 0.000 0.301 349 S C -1.754 173.153 174.600 0.511 0.000 1.092 349 S CA -0.570 57.836 58.200 0.345 0.000 1.048 349 S CB 2.010 65.456 63.200 0.410 0.000 1.053 349 S HN 0.909 nan 8.310 nan 0.000 0.501 350 Y N 1.048 121.536 120.300 0.314 0.000 2.470 350 Y HA 0.518 5.068 4.550 0.000 0.000 0.341 350 Y C -1.710 174.319 175.900 0.215 0.000 1.021 350 Y CA -0.993 57.283 58.100 0.292 0.000 1.025 350 Y CB 2.039 40.706 38.460 0.345 0.000 1.266 350 Y HN 0.849 nan 8.280 nan 0.000 0.448 351 D N 4.333 124.461 120.400 -0.453 0.000 2.461 351 D HA 0.410 5.050 4.640 0.000 0.000 0.240 351 D C 0.380 176.312 176.300 -0.614 0.000 1.094 351 D CA 0.196 54.004 54.000 -0.320 0.000 0.868 351 D CB 1.651 42.373 40.800 -0.129 0.000 1.062 351 D HN 0.780 nan 8.370 nan 0.000 0.530 352 A N 2.728 125.308 122.820 -0.400 0.000 2.019 352 A HA -0.157 4.163 4.320 0.000 0.000 0.219 352 A C 2.053 179.586 177.584 -0.085 0.000 1.164 352 A CA 2.104 54.031 52.037 -0.184 0.000 0.644 352 A CB -0.668 18.405 19.000 0.122 0.000 0.805 352 A HN 0.633 nan 8.150 nan 0.000 0.449 353 T N -0.730 113.779 114.554 -0.075 0.000 2.867 353 T HA -0.148 4.202 4.350 0.000 0.000 0.268 353 T C 1.134 175.811 174.700 -0.038 0.000 1.057 353 T CA 1.543 63.621 62.100 -0.037 0.000 1.136 353 T CB -0.423 68.425 68.868 -0.033 0.000 0.874 353 T HN 0.642 nan 8.240 nan 0.000 0.466 354 N N 0.191 118.852 118.700 -0.065 0.000 2.170 354 N HA 0.119 4.859 4.740 0.000 0.000 0.222 354 N C -0.178 175.344 175.510 0.020 0.000 1.218 354 N CA -0.376 52.659 53.050 -0.026 0.000 0.889 354 N CB -0.049 38.407 38.487 -0.052 0.000 1.083 354 N HN 0.469 nan 8.380 nan 0.000 0.520 355 K N 0.079 120.444 120.400 -0.058 0.000 3.096 355 K HA -0.209 4.111 4.320 0.000 0.000 0.266 355 K C -1.231 175.477 176.600 0.180 0.000 1.043 355 K CA 0.415 56.716 56.287 0.024 0.000 0.758 355 K CB -1.865 30.744 32.500 0.181 0.000 1.260 355 K HN 0.261 nan 8.250 nan 0.000 0.481 356 F N 1.214 121.074 119.950 -0.150 0.000 2.427 356 F HA 0.494 5.021 4.527 0.000 0.000 0.346 356 F C -0.285 175.576 175.800 0.101 0.000 1.120 356 F CA -1.495 56.511 58.000 0.010 0.000 1.033 356 F CB 1.005 39.976 39.000 -0.049 0.000 1.126 356 F HN 0.095 nan 8.300 nan 0.000 0.462 357 L N 7.226 128.386 121.223 -0.105 0.000 2.346 357 L HA 0.722 5.062 4.340 0.000 0.000 0.276 357 L C -1.492 175.323 176.870 -0.092 0.000 1.006 357 L CA -0.330 54.580 54.840 0.118 0.000 0.817 357 L CB 1.404 43.591 42.059 0.212 0.000 1.272 357 L HN 0.514 nan 8.230 nan 0.000 0.421 358 I N 3.460 124.101 120.570 0.118 0.000 2.499 358 I HA 0.325 4.496 4.170 0.000 0.000 0.288 358 I C -0.517 175.833 176.117 0.388 0.000 1.048 358 I CA -0.559 60.846 61.300 0.177 0.000 1.062 358 I CB 2.072 40.159 38.000 0.143 0.000 1.238 358 I HN 0.588 nan 8.210 nan 0.000 0.426 359 S N 6.871 122.780 115.700 0.349 0.000 2.410 359 S HA 0.640 5.110 4.470 0.000 0.000 0.304 359 S C -1.029 173.770 174.600 0.332 0.000 1.095 359 S CA -0.275 58.109 58.200 0.307 0.000 1.089 359 S CB -0.033 63.334 63.200 0.278 0.000 0.968 359 S HN 0.483 nan 8.310 nan 0.000 0.480 360 Y N 0.952 121.350 120.300 0.164 0.000 2.624 360 Y HA 0.637 5.188 4.550 0.000 0.000 0.334 360 Y C -1.281 174.665 175.900 0.076 0.000 1.155 360 Y CA -1.508 56.645 58.100 0.087 0.000 1.046 360 Y CB 0.401 38.950 38.460 0.148 0.000 1.316 360 Y HN 0.269 nan 8.280 nan 0.000 0.457 361 D N 2.288 122.732 120.400 0.073 0.000 2.210 361 D HA 0.228 4.868 4.640 0.000 0.000 0.249 361 D C -0.511 175.813 176.300 0.039 0.000 1.078 361 D CA -0.116 53.865 54.000 -0.031 0.000 0.875 361 D CB 1.169 41.946 40.800 -0.038 0.000 1.175 361 D HN 0.714 nan 8.370 nan 0.000 0.440 362 N N 0.929 119.639 118.700 0.017 0.000 2.563 362 N HA 0.387 5.127 4.740 0.000 0.000 0.288 362 N C -2.394 173.153 175.510 0.061 0.000 1.246 362 N CA -1.690 51.453 53.050 0.154 0.000 0.946 362 N CB -0.053 38.533 38.487 0.165 0.000 1.213 362 N HN -0.116 nan 8.380 nan 0.000 0.578 363 P HA -0.188 nan 4.420 nan 0.000 0.216 363 P C 1.322 178.650 177.300 0.046 0.000 1.150 363 P CA 1.699 64.842 63.100 0.071 0.000 0.837 363 P CB 0.212 31.972 31.700 0.100 0.000 0.786 364 Q N -0.249 119.573 119.800 0.037 0.000 2.124 364 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 364 Q C 1.804 177.811 176.000 0.012 0.000 0.977 364 Q CA 1.463 57.279 55.803 0.021 0.000 0.850 364 Q CB -0.452 28.291 28.738 0.009 0.000 0.901 364 Q HN 0.037 nan 8.270 nan 0.000 0.429 365 V N 0.903 120.817 119.914 -0.001 0.000 2.427 365 V HA -0.202 3.918 4.120 0.000 0.000 0.248 365 V C 2.337 178.433 176.094 0.003 0.000 1.051 365 V CA 1.541 63.833 62.300 -0.014 0.000 1.048 365 V CB -0.812 30.988 31.823 -0.039 0.000 0.666 365 V HN 0.523 nan 8.190 nan 0.000 0.456 366 A N 0.304 123.137 122.820 0.022 0.000 1.933 366 A HA -0.221 4.099 4.320 0.000 0.000 0.218 366 A C 2.094 179.713 177.584 0.058 0.000 1.175 366 A CA 1.925 53.996 52.037 0.058 0.000 0.628 366 A CB -0.599 18.448 19.000 0.078 0.000 0.814 366 A HN 0.576 nan 8.150 nan 0.000 0.444 367 N N 0.199 118.926 118.700 0.046 0.000 2.120 367 N HA -0.095 4.645 4.740 0.000 0.000 0.188 367 N C 1.724 177.259 175.510 0.042 0.000 1.024 367 N CA 1.378 54.455 53.050 0.045 0.000 0.852 367 N CB -0.477 38.034 38.487 0.039 0.000 1.003 367 N HN 0.510 nan 8.380 nan 0.000 0.424 368 L N 1.228 122.471 121.223 0.033 0.000 2.012 368 L HA -0.161 4.179 4.340 0.000 0.000 0.210 368 L C 2.199 179.097 176.870 0.048 0.000 1.073 368 L CA 1.307 56.169 54.840 0.036 0.000 0.748 368 L CB -0.304 41.762 42.059 0.011 0.000 0.891 368 L HN 0.130 nan 8.230 nan 0.000 0.431 369 K N -0.613 119.802 120.400 0.026 0.000 2.211 369 K HA -0.084 4.236 4.320 0.000 0.000 0.203 369 K C 2.245 178.897 176.600 0.086 0.000 1.050 369 K CA 1.186 57.500 56.287 0.045 0.000 0.945 369 K CB -0.015 32.486 32.500 0.001 0.000 0.732 369 K HN 0.187 nan 8.250 nan 0.000 0.451 370 S N 0.322 116.053 115.700 0.051 0.000 2.368 370 S HA -0.086 4.384 4.470 0.000 0.000 0.224 370 S C 2.081 176.691 174.600 0.016 0.000 1.029 370 S CA 1.278 59.484 58.200 0.010 0.000 0.988 370 S CB -0.316 62.894 63.200 0.017 0.000 0.838 370 S HN 0.559 nan 8.310 nan 0.000 0.462 371 G N 0.148 108.983 108.800 0.059 0.000 2.422 371 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 371 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 371 G C 1.261 176.229 174.900 0.113 0.000 1.146 371 G CA 0.768 45.912 45.100 0.074 0.000 0.769 371 G HN 0.510 nan 8.290 nan 0.000 0.547 372 Y N 1.239 121.535 120.300 -0.007 0.000 2.128 372 Y HA -0.103 4.447 4.550 0.000 0.000 0.284 372 Y C 2.608 178.496 175.900 -0.020 0.000 1.154 372 Y CA 1.339 59.433 58.100 -0.010 0.000 1.149 372 Y CB -0.299 38.132 38.460 -0.049 0.000 0.976 372 Y HN 0.184 nan 8.280 nan 0.000 0.505 373 I N 0.126 120.696 120.570 -0.001 0.000 2.163 373 I HA -0.383 3.787 4.170 0.000 0.000 0.243 373 I C 2.343 178.411 176.117 -0.082 0.000 1.085 373 I CA 1.891 63.124 61.300 -0.113 0.000 1.347 373 I CB -0.361 37.550 38.000 -0.148 0.000 1.044 373 I HN 0.188 nan 8.210 nan 0.000 0.408 374 K N -0.176 120.195 120.400 -0.049 0.000 2.097 374 K HA -0.153 4.167 4.320 0.000 0.000 0.205 374 K C 2.341 178.961 176.600 0.033 0.000 1.050 374 K CA 1.544 57.861 56.287 0.050 0.000 0.938 374 K CB -0.259 32.270 32.500 0.049 0.000 0.718 374 K HN 0.165 nan 8.250 nan 0.000 0.442 375 S N 0.829 116.523 115.700 -0.010 0.000 2.356 375 S HA -0.096 4.374 4.470 0.000 0.000 0.223 375 S C 1.664 176.221 174.600 -0.072 0.000 1.032 375 S CA 1.056 59.245 58.200 -0.019 0.000 1.005 375 S CB -0.013 63.195 63.200 0.014 0.000 0.867 375 S HN 0.106 nan 8.310 nan 0.000 0.449 376 L N 1.271 122.381 121.223 -0.188 0.000 2.599 376 L HA 0.349 4.689 4.340 0.000 0.000 0.230 376 L C 1.546 178.354 176.870 -0.105 0.000 1.141 376 L CA 0.897 55.617 54.840 -0.199 0.000 0.877 376 L CB -0.719 41.097 42.059 -0.404 0.000 1.009 376 L HN 0.496 nan 8.230 nan 0.000 0.447 377 G N 0.049 108.826 108.800 -0.038 0.000 2.246 377 G HA2 -0.270 3.690 3.960 0.000 0.000 0.273 377 G HA3 -0.270 3.690 3.960 0.000 0.000 0.273 377 G C 0.365 175.280 174.900 0.025 0.000 1.055 377 G CA 0.158 45.273 45.100 0.026 0.000 0.851 377 G HN 0.262 nan 8.290 nan 0.000 0.500 378 L N -0.938 120.296 121.223 0.018 0.000 2.476 378 L HA 0.457 4.797 4.340 0.000 0.000 0.255 378 L C 2.003 178.930 176.870 0.095 0.000 1.218 378 L CA 0.222 55.062 54.840 0.000 0.000 0.819 378 L CB 0.308 42.327 42.059 -0.067 0.000 1.119 378 L HN 0.200 nan 8.230 nan 0.000 0.485 379 G N -0.766 108.054 108.800 0.033 0.000 2.848 379 G HA2 0.408 4.368 3.960 0.000 0.000 0.208 379 G HA3 0.408 4.368 3.960 0.000 0.000 0.208 379 G C 0.546 175.476 174.900 0.049 0.000 1.152 379 G CA 0.658 45.772 45.100 0.024 0.000 0.789 379 G HN 1.003 nan 8.290 nan 0.000 0.531 380 G N -1.476 107.367 108.800 0.072 0.000 2.278 380 G HA2 0.526 4.486 3.960 0.000 0.000 0.265 380 G HA3 0.526 4.486 3.960 0.000 0.000 0.265 380 G C -1.086 173.720 174.900 -0.157 0.000 1.329 380 G CA -0.220 44.875 45.100 -0.009 0.000 1.017 380 G HN 1.178 nan 8.290 nan 0.000 0.472 381 A N -0.486 122.186 122.820 -0.246 0.000 2.401 381 A HA 0.900 5.220 4.320 0.000 0.000 0.310 381 A C -0.289 176.957 177.584 -0.564 0.000 1.075 381 A CA -0.188 51.553 52.037 -0.493 0.000 0.746 381 A CB 1.927 20.508 19.000 -0.698 0.000 1.277 381 A HN 1.787 nan 8.150 nan 0.000 0.425 382 M N 2.300 121.545 119.600 -0.593 0.000 2.518 382 M HA 0.582 5.062 4.480 0.000 0.000 0.300 382 M C -2.247 173.879 176.300 -0.290 0.000 1.175 382 M CA -0.497 54.669 55.300 -0.225 0.000 0.890 382 M CB 1.664 34.308 32.600 0.074 0.000 1.710 382 M HN 0.788 nan 8.290 nan 0.000 0.453 383 W N 3.177 124.674 121.300 0.328 0.000 2.936 383 W HA 0.417 5.077 4.660 0.000 0.000 0.338 383 W C -1.430 175.383 176.519 0.490 0.000 1.121 383 W CA -0.690 56.856 57.345 0.335 0.000 1.209 383 W CB 1.665 31.245 29.460 0.201 0.000 1.420 383 W HN 0.738 nan 8.180 nan 0.000 0.516 384 W N 5.295 126.804 121.300 0.349 0.000 2.499 384 W HA 0.326 4.986 4.660 0.000 0.000 0.320 384 W C -1.362 175.274 176.519 0.194 0.000 1.010 384 W CA -0.574 56.871 57.345 0.168 0.000 1.267 384 W CB 1.413 30.780 29.460 -0.155 0.000 1.316 384 W HN 0.536 nan 8.180 nan 0.000 0.431 385 D N 0.941 121.230 120.400 -0.185 0.000 2.493 385 D HA 0.288 4.928 4.640 0.000 0.000 0.239 385 D C 1.019 177.260 176.300 -0.099 0.000 1.049 385 D CA -0.422 53.466 54.000 -0.186 0.000 1.008 385 D CB 1.669 42.035 40.800 -0.725 0.000 1.398 385 D HN 0.070 nan 8.370 nan 0.000 0.513 386 S N -0.146 115.531 115.700 -0.039 0.000 2.440 386 S HA -0.245 4.225 4.470 0.000 0.000 0.238 386 S C 1.751 176.142 174.600 -0.349 0.000 1.010 386 S CA 1.330 59.519 58.200 -0.018 0.000 0.972 386 S CB -1.029 62.337 63.200 0.277 0.000 0.774 386 S HN 0.589 nan 8.310 nan 0.000 0.501 387 S N 1.454 116.755 115.700 -0.665 0.000 2.515 387 S HA 0.037 4.507 4.470 0.000 0.000 0.231 387 S C 1.484 175.825 174.600 -0.431 0.000 0.987 387 S CA 0.556 58.142 58.200 -1.024 0.000 0.936 387 S CB -0.579 62.145 63.200 -0.794 0.000 0.766 387 S HN 0.776 nan 8.310 nan 0.000 0.528 388 S N -0.099 115.478 115.700 -0.206 0.000 2.664 388 S HA 0.310 4.780 4.470 0.000 0.000 0.245 388 S C -0.319 174.335 174.600 0.089 0.000 1.019 388 S CA -0.660 57.536 58.200 -0.006 0.000 0.996 388 S CB -0.098 63.151 63.200 0.080 0.000 0.878 388 S HN 0.350 nan 8.310 nan 0.000 0.493 389 D N 2.285 122.713 120.400 0.046 0.000 2.348 389 D HA 0.354 4.994 4.640 0.000 0.000 0.249 389 D C 0.008 176.380 176.300 0.121 0.000 1.110 389 D CA -0.271 53.817 54.000 0.146 0.000 0.967 389 D CB 0.958 41.761 40.800 0.004 0.000 1.139 389 D HN 0.171 nan 8.370 nan 0.000 0.466 390 K N -0.217 120.290 120.400 0.178 0.000 2.117 390 K HA 0.369 4.690 4.320 0.000 0.000 0.240 390 K C 0.277 176.909 176.600 0.053 0.000 1.031 390 K CA -0.539 55.770 56.287 0.038 0.000 0.909 390 K CB 0.722 33.208 32.500 -0.025 0.000 1.097 390 K HN 0.565 nan 8.250 nan 0.000 0.492 391 T N -2.321 112.249 114.554 0.027 0.000 2.937 391 T HA 0.631 4.981 4.350 0.000 0.000 0.283 391 T C 0.723 175.438 174.700 0.025 0.000 1.012 391 T CA -0.187 61.929 62.100 0.027 0.000 0.997 391 T CB 1.379 70.261 68.868 0.024 0.000 1.136 391 T HN 0.827 nan 8.240 nan 0.000 0.551 392 G N 0.937 109.749 108.800 0.020 0.000 2.569 392 G HA2 -0.266 3.694 3.960 0.000 0.000 0.259 392 G HA3 -0.266 3.694 3.960 0.000 0.000 0.259 392 G C 0.803 175.718 174.900 0.024 0.000 1.263 392 G CA 0.103 45.214 45.100 0.019 0.000 0.928 392 G HN 1.368 nan 8.290 nan 0.000 0.572 393 S N 0.638 116.353 115.700 0.025 0.000 2.603 393 S HA 0.099 4.569 4.470 0.000 0.000 0.229 393 S C 1.206 175.836 174.600 0.050 0.000 0.972 393 S CA 1.349 59.568 58.200 0.031 0.000 0.935 393 S CB 0.035 63.251 63.200 0.027 0.000 0.769 393 S HN 0.533 nan 8.310 nan 0.000 0.536 394 D N 1.456 121.892 120.400 0.061 0.000 2.350 394 D HA 0.084 4.724 4.640 0.000 0.000 0.213 394 D C 0.718 177.121 176.300 0.171 0.000 1.031 394 D CA 0.184 54.249 54.000 0.109 0.000 0.861 394 D CB 0.005 40.851 40.800 0.077 0.000 0.926 394 D HN 0.285 nan 8.370 nan 0.000 0.520 395 S N 0.559 116.319 115.700 0.100 0.000 2.525 395 S HA 0.048 4.518 4.470 0.000 0.000 0.285 395 S C 1.536 176.138 174.600 0.003 0.000 1.283 395 S CA -0.403 57.838 58.200 0.067 0.000 1.072 395 S CB 0.382 63.577 63.200 -0.009 0.000 0.867 395 S HN 0.111 nan 8.310 nan 0.000 0.492 396 L N 5.425 126.602 121.223 -0.078 0.000 2.109 396 L HA -0.058 4.282 4.340 0.000 0.000 0.207 396 L C 2.259 178.993 176.870 -0.227 0.000 1.086 396 L CA 0.999 55.750 54.840 -0.149 0.000 0.760 396 L CB -0.459 41.447 42.059 -0.255 0.000 0.910 396 L HN 0.733 nan 8.230 nan 0.000 0.437 397 I N -0.193 120.035 120.570 -0.569 0.000 2.163 397 I HA -0.299 3.871 4.170 0.000 0.000 0.243 397 I C 2.513 178.473 176.117 -0.261 0.000 1.085 397 I CA 1.686 62.455 61.300 -0.884 0.000 1.347 397 I CB -0.521 36.915 38.000 -0.940 0.000 1.044 397 I HN 0.270 nan 8.210 nan 0.000 0.408 398 T N -0.034 114.437 114.554 -0.137 0.000 2.746 398 T HA -0.157 4.193 4.350 0.000 0.000 0.267 398 T C 1.876 176.593 174.700 0.028 0.000 1.039 398 T CA 1.945 64.034 62.100 -0.019 0.000 1.142 398 T CB -0.360 68.502 68.868 -0.010 0.000 0.866 398 T HN 0.382 nan 8.240 nan 0.000 0.444 399 T N 1.856 116.425 114.554 0.026 0.000 2.684 399 T HA -0.091 4.259 4.350 0.000 0.000 0.267 399 T C 2.175 176.933 174.700 0.096 0.000 1.036 399 T CA 1.086 63.221 62.100 0.058 0.000 1.148 399 T CB -0.558 68.344 68.868 0.057 0.000 0.863 399 T HN 0.157 nan 8.240 nan 0.000 0.436 400 V N 1.072 121.083 119.914 0.161 0.000 2.307 400 V HA -0.130 3.990 4.120 0.000 0.000 0.245 400 V C 2.686 178.906 176.094 0.210 0.000 1.045 400 V CA 1.198 63.635 62.300 0.228 0.000 1.024 400 V CB -0.697 31.406 31.823 0.467 0.000 0.651 400 V HN 0.297 nan 8.190 nan 0.000 0.449 401 V N 0.885 120.953 119.914 0.258 0.000 2.332 401 V HA -0.277 3.843 4.120 0.000 0.000 0.248 401 V C 2.320 178.500 176.094 0.144 0.000 1.055 401 V CA 2.300 64.772 62.300 0.286 0.000 1.038 401 V CB -0.817 31.201 31.823 0.324 0.000 0.651 401 V HN 0.588 nan 8.190 nan 0.000 0.450 402 N N 0.253 119.006 118.700 0.089 0.000 2.216 402 N HA -0.045 4.695 4.740 0.000 0.000 0.183 402 N C 1.877 177.415 175.510 0.047 0.000 1.017 402 N CA 1.479 54.556 53.050 0.045 0.000 0.861 402 N CB -0.416 38.090 38.487 0.033 0.000 0.986 402 N HN 0.487 nan 8.380 nan 0.000 0.428 403 A N 1.103 123.958 122.820 0.058 0.000 1.972 403 A HA -0.025 4.295 4.320 0.000 0.000 0.219 403 A C 2.172 179.772 177.584 0.026 0.000 1.169 403 A CA 0.845 52.908 52.037 0.043 0.000 0.635 403 A CB -0.577 18.452 19.000 0.048 0.000 0.810 403 A HN 0.221 nan 8.150 nan 0.000 0.446 404 L N -1.836 119.398 121.223 0.019 0.000 2.478 404 L HA 0.170 4.510 4.340 0.000 0.000 0.223 404 L C 1.646 178.560 176.870 0.074 0.000 1.140 404 L CA 0.675 55.495 54.840 -0.034 0.000 0.842 404 L CB -0.044 41.913 42.059 -0.171 0.000 0.953 404 L HN 0.594 nan 8.230 nan 0.000 0.452 405 G N -1.165 107.675 108.800 0.066 0.000 2.273 405 G HA2 0.092 4.052 3.960 0.000 0.000 0.162 405 G HA3 0.092 4.052 3.960 0.000 0.000 0.162 405 G C 0.498 175.404 174.900 0.009 0.000 1.006 405 G CA -0.351 44.785 45.100 0.061 0.000 0.704 405 G HN 0.699 nan 8.290 nan 0.000 0.487 406 G N -1.304 107.484 108.800 -0.019 0.000 2.712 406 G HA2 0.282 4.242 3.960 0.000 0.000 0.683 406 G HA3 0.282 4.242 3.960 0.000 0.000 0.683 406 G C 0.988 175.656 174.900 -0.387 0.000 1.320 406 G CA 0.850 45.870 45.100 -0.132 0.000 0.847 406 G HN 1.817 nan 8.290 nan 0.000 0.553 407 T N -2.052 112.144 114.554 -0.597 0.000 2.977 407 T HA 0.114 4.464 4.350 0.000 0.000 0.271 407 T C 2.475 176.750 174.700 -0.709 0.000 1.105 407 T CA 1.927 63.291 62.100 -1.227 0.000 1.116 407 T CB -0.296 68.140 68.868 -0.721 0.000 0.878 407 T HN 1.964 nan 8.240 nan 0.000 0.509 408 G N 1.519 110.123 108.800 -0.326 0.000 2.471 408 G HA2 -0.016 3.944 3.960 0.000 0.000 0.219 408 G HA3 -0.016 3.944 3.960 0.000 0.000 0.219 408 G C 1.464 176.331 174.900 -0.054 0.000 1.125 408 G CA 0.831 45.845 45.100 -0.142 0.000 0.775 408 G HN 0.772 nan 8.290 nan 0.000 0.548 409 V N -3.127 116.775 119.914 -0.020 0.000 3.596 409 V HA 0.438 4.558 4.120 0.000 0.000 0.289 409 V C 0.455 176.722 176.094 0.289 0.000 1.336 409 V CA -1.069 61.308 62.300 0.129 0.000 1.137 409 V CB -0.950 31.013 31.823 0.232 0.000 0.966 409 V HN -0.043 nan 8.190 nan 0.000 0.428 410 F N 2.210 122.220 119.950 0.101 0.000 2.450 410 F HA 0.372 4.899 4.527 0.000 0.000 0.339 410 F C 1.010 176.834 175.800 0.040 0.000 1.146 410 F CA -1.423 56.636 58.000 0.097 0.000 1.267 410 F CB 0.413 39.464 39.000 0.086 0.000 1.178 410 F HN 0.297 nan 8.300 nan 0.000 0.585 411 E N 2.101 122.425 120.200 0.208 0.000 2.414 411 E HA -0.021 4.329 4.350 0.000 0.000 0.263 411 E C -0.919 175.753 176.600 0.121 0.000 1.000 411 E CA -0.377 56.083 56.400 0.100 0.000 0.914 411 E CB 0.494 30.226 29.700 0.053 0.000 0.948 411 E HN 0.364 nan 8.360 nan 0.000 0.444 412 Q N 2.366 122.217 119.800 0.086 0.000 2.333 412 Q HA 0.324 4.664 4.340 0.000 0.000 0.265 412 Q C -1.240 174.790 176.000 0.051 0.000 0.989 412 Q CA -0.406 55.440 55.803 0.072 0.000 0.842 412 Q CB 1.907 30.679 28.738 0.056 0.000 1.262 412 Q HN 0.404 nan 8.270 nan 0.000 0.451 413 S N 2.507 118.233 115.700 0.043 0.000 2.653 413 S HA 0.151 4.621 4.470 0.000 0.000 0.268 413 S C -1.045 173.568 174.600 0.022 0.000 1.153 413 S CA -0.548 57.677 58.200 0.042 0.000 1.036 413 S CB 1.032 64.278 63.200 0.077 0.000 1.103 413 S HN 0.605 nan 8.310 nan 0.000 0.466 414 Q N 3.364 123.173 119.800 0.014 0.000 2.337 414 Q HA 0.217 4.557 4.340 0.000 0.000 0.270 414 Q C 0.617 176.623 176.000 0.008 0.000 1.002 414 Q CA -0.187 55.618 55.803 0.004 0.000 0.888 414 Q CB 0.478 29.214 28.738 -0.003 0.000 1.222 414 Q HN 0.790 nan 8.270 nan 0.000 0.400 415 N N 1.746 120.453 118.700 0.012 0.000 2.327 415 N HA 0.077 4.817 4.740 0.000 0.000 0.257 415 N C -0.980 174.567 175.510 0.063 0.000 1.281 415 N CA -0.462 52.617 53.050 0.048 0.000 0.942 415 N CB 0.505 39.018 38.487 0.043 0.000 1.199 415 N HN 0.507 nan 8.380 nan 0.000 0.532 416 E N -0.934 119.360 120.200 0.156 0.000 2.151 416 E HA 0.337 4.687 4.350 0.000 0.000 0.275 416 E C -0.436 176.325 176.600 0.269 0.000 0.936 416 E CA -0.338 56.160 56.400 0.163 0.000 0.777 416 E CB 0.699 30.555 29.700 0.260 0.000 1.108 416 E HN 0.654 nan 8.360 nan 0.000 0.401 417 L N 2.597 123.924 121.223 0.172 0.000 2.701 417 L HA 0.314 4.654 4.340 0.000 0.000 0.238 417 L C -0.197 176.903 176.870 0.383 0.000 1.106 417 L CA -0.013 55.005 54.840 0.296 0.000 0.898 417 L CB 0.455 42.571 42.059 0.095 0.000 1.188 417 L HN 0.433 nan 8.230 nan 0.000 0.508 418 D N 0.138 120.570 120.400 0.054 0.000 2.274 418 D HA 0.261 4.901 4.640 0.000 0.000 0.239 418 D C -1.039 175.066 176.300 -0.326 0.000 1.104 418 D CA -0.088 53.905 54.000 -0.011 0.000 0.840 418 D CB 1.379 42.156 40.800 -0.038 0.000 1.100 418 D HN -0.036 nan 8.370 nan 0.000 0.477 419 Y N 2.173 122.541 120.300 0.115 0.000 2.658 419 Y HA 0.186 4.736 4.550 0.000 0.000 0.362 419 Y C -1.435 174.502 175.900 0.061 0.000 1.017 419 Y CA -1.708 56.458 58.100 0.111 0.000 1.134 419 Y CB 1.349 39.830 38.460 0.035 0.000 1.144 419 Y HN 0.277 nan 8.280 nan 0.000 0.655 420 P HA -0.170 nan 4.420 nan 0.000 0.221 420 P C 0.829 178.167 177.300 0.063 0.000 1.145 420 P CA 1.515 64.650 63.100 0.057 0.000 0.795 420 P CB 0.381 32.090 31.700 0.015 0.000 0.775 421 V N -3.753 116.226 119.914 0.109 0.000 3.121 421 V HA 0.310 4.430 4.120 0.000 0.000 0.344 421 V C 0.778 176.902 176.094 0.050 0.000 1.390 421 V CA -0.618 61.730 62.300 0.080 0.000 1.177 421 V CB -0.686 31.201 31.823 0.106 0.000 1.163 421 V HN -0.004 nan 8.190 nan 0.000 0.484 422 S N 1.606 117.337 115.700 0.053 0.000 2.549 422 S HA 0.130 4.600 4.470 0.000 0.000 0.283 422 S C 1.370 175.893 174.600 -0.128 0.000 1.320 422 S CA 0.429 58.615 58.200 -0.024 0.000 1.058 422 S CB 1.261 64.465 63.200 0.006 0.000 0.882 422 S HN 0.821 nan 8.310 nan 0.000 0.498 423 Q N 3.163 122.785 119.800 -0.296 0.000 2.369 423 Q HA -0.036 4.304 4.340 0.000 0.000 0.206 423 Q C -0.655 175.077 176.000 -0.447 0.000 0.963 423 Q CA 1.010 56.573 55.803 -0.401 0.000 0.894 423 Q CB -0.304 28.098 28.738 -0.561 0.000 0.965 423 Q HN 0.746 nan 8.270 nan 0.000 0.475 424 Y N 2.399 122.619 120.300 -0.133 0.000 2.404 424 Y HA 0.114 4.664 4.550 0.000 0.000 0.344 424 Y C 0.639 176.437 175.900 -0.170 0.000 0.995 424 Y CA -0.966 57.028 58.100 -0.176 0.000 1.201 424 Y CB 0.813 39.118 38.460 -0.258 0.000 1.151 424 Y HN 0.038 nan 8.280 nan 0.000 0.517 425 D N 1.747 122.145 120.400 -0.003 0.000 2.123 425 D HA -0.207 4.433 4.640 0.000 0.000 0.196 425 D C 1.571 177.830 176.300 -0.069 0.000 0.992 425 D CA 1.698 55.676 54.000 -0.037 0.000 0.833 425 D CB -0.032 40.753 40.800 -0.025 0.000 0.954 425 D HN 0.648 nan 8.370 nan 0.000 0.455 426 N N 1.464 120.095 118.700 -0.115 0.000 2.106 426 N HA -0.149 4.591 4.740 0.000 0.000 0.188 426 N C 2.118 177.501 175.510 -0.212 0.000 1.029 426 N CA 0.609 53.561 53.050 -0.163 0.000 0.848 426 N CB -1.059 37.285 38.487 -0.238 0.000 1.007 426 N HN 0.260 nan 8.380 nan 0.000 0.423 427 L N 0.229 121.277 121.223 -0.292 0.000 2.056 427 L HA 0.019 4.359 4.340 0.000 0.000 0.207 427 L C 2.862 179.543 176.870 -0.315 0.000 1.078 427 L CA 1.024 55.578 54.840 -0.478 0.000 0.749 427 L CB -0.193 41.529 42.059 -0.562 0.000 0.901 427 L HN 0.128 nan 8.230 nan 0.000 0.433 428 R N 0.043 120.456 120.500 -0.144 0.000 2.120 428 R HA -0.156 4.184 4.340 0.000 0.000 0.234 428 R C 0.850 177.133 176.300 -0.028 0.000 1.123 428 R CA 1.807 57.880 56.100 -0.046 0.000 0.975 428 R CB -0.201 30.085 30.300 -0.024 0.000 0.866 428 R HN 0.487 nan 8.270 nan 0.000 0.446 429 N N -0.783 117.887 118.700 -0.050 0.000 2.327 429 N HA 0.137 4.877 4.740 0.000 0.000 0.231 429 N C 0.028 175.538 175.510 0.000 0.000 1.130 429 N CA 0.475 53.514 53.050 -0.019 0.000 0.845 429 N CB 1.287 39.761 38.487 -0.022 0.000 1.073 429 N HN 0.368 nan 8.380 nan 0.000 0.496 430 G N 1.122 109.928 108.800 0.011 0.000 2.153 430 G HA2 -0.366 3.594 3.960 0.000 0.000 0.252 430 G HA3 -0.366 3.594 3.960 0.000 0.000 0.252 430 G C 0.442 175.431 174.900 0.148 0.000 0.994 430 G CA 0.281 45.458 45.100 0.130 0.000 0.698 430 G HN 0.384 nan 8.290 nan 0.000 0.521 431 M N -0.917 118.674 119.600 -0.016 0.000 2.350 431 M HA -0.209 4.271 4.480 0.000 0.000 0.190 431 M C 1.516 177.829 176.300 0.021 0.000 0.710 431 M CA 1.314 56.602 55.300 -0.021 0.000 0.495 431 M CB -1.061 31.574 32.600 0.058 0.000 1.136 431 M HN 0.466 nan 8.290 nan 0.000 0.901 432 Q N -0.782 119.020 119.800 0.003 0.000 2.084 432 Q HA 0.029 4.369 4.340 0.000 0.000 0.202 432 Q C 1.175 177.174 176.000 -0.003 0.000 0.978 432 Q CA 2.032 57.839 55.803 0.006 0.000 0.844 432 Q CB -0.208 28.531 28.738 0.003 0.000 0.898 432 Q HN 0.906 nan 8.270 nan 0.000 0.426 433 T N 0.000 114.547 114.554 -0.012 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 433 T CB 0.000 68.871 68.868 0.005 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658