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 1w9p_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 0.000 177.587 177.584 0.005 0.000 1.274 39 A CA 0.000 52.041 52.037 0.006 0.000 0.836 39 A CB 0.000 19.005 19.000 0.009 0.000 0.831 40 S N -0.099 115.608 115.700 0.012 0.000 2.552 40 S HA 0.614 5.084 4.470 0.000 0.000 0.272 40 S C -0.317 174.286 174.600 0.005 0.000 1.150 40 S CA 0.251 58.454 58.200 0.005 0.000 0.849 40 S CB 1.010 64.214 63.200 0.006 0.000 1.113 40 S HN 1.728 nan 8.310 nan 0.000 0.458 41 S N 0.734 116.426 115.700 -0.014 0.000 2.614 41 S HA 0.926 5.396 4.470 0.000 0.000 0.265 41 S C 0.658 175.225 174.600 -0.056 0.000 1.303 41 S CA 0.041 58.221 58.200 -0.033 0.000 1.000 41 S CB 0.568 63.738 63.200 -0.050 0.000 0.935 41 S HN 2.278 nan 8.310 nan 0.000 0.551 42 G N -0.149 108.592 108.800 -0.099 0.000 2.327 42 G HA2 0.363 4.323 3.960 0.000 0.000 0.291 42 G HA3 0.363 4.323 3.960 0.000 0.000 0.291 42 G C -1.841 172.952 174.900 -0.179 0.000 1.290 42 G CA -1.035 43.965 45.100 -0.166 0.000 0.857 42 G HN 0.607 nan 8.290 nan 0.000 0.520 43 Y N 0.718 121.052 120.300 0.057 0.000 2.326 43 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 43 Y C 1.525 177.356 175.900 -0.115 0.000 1.240 43 Y CA 0.117 58.215 58.100 -0.005 0.000 1.365 43 Y CB 0.691 39.196 38.460 0.074 0.000 1.289 43 Y HN 0.320 nan 8.280 nan 0.000 0.548 44 R N 0.413 120.888 120.500 -0.041 0.000 2.732 44 R HA 0.598 4.938 4.340 0.000 0.000 0.278 44 R C -0.851 175.303 176.300 -0.243 0.000 0.976 44 R CA -0.955 55.014 56.100 -0.219 0.000 0.963 44 R CB 1.808 31.866 30.300 -0.402 0.000 1.150 44 R HN 0.555 nan 8.270 nan 0.000 0.478 45 S N 1.687 117.211 115.700 -0.294 0.000 2.718 45 S HA 0.392 4.862 4.470 0.000 0.000 0.294 45 S C -1.018 173.638 174.600 0.094 0.000 1.157 45 S CA -0.609 57.537 58.200 -0.089 0.000 1.121 45 S CB 0.761 63.818 63.200 -0.238 0.000 1.015 45 S HN 0.298 nan 8.310 nan 0.000 0.479 46 V N 4.947 124.956 119.914 0.159 0.000 2.555 46 V HA 0.790 4.911 4.120 0.000 0.000 0.302 46 V C -0.282 176.003 176.094 0.319 0.000 1.038 46 V CA -0.687 61.733 62.300 0.202 0.000 0.887 46 V CB 1.686 33.574 31.823 0.108 0.000 0.991 46 V HN 0.622 nan 8.190 nan 0.000 0.434 47 V N 4.588 124.650 119.914 0.247 0.000 2.888 47 V HA 0.572 4.692 4.120 0.000 0.000 0.309 47 V C -1.701 174.458 176.094 0.109 0.000 1.114 47 V CA -0.564 61.907 62.300 0.283 0.000 0.940 47 V CB 2.407 34.401 31.823 0.285 0.000 1.021 47 V HN 0.755 nan 8.190 nan 0.000 0.426 48 Y N 5.112 125.483 120.300 0.119 0.000 2.316 48 Y HA 0.490 5.040 4.550 0.000 0.000 0.331 48 Y C -0.280 175.492 175.900 -0.214 0.000 1.083 48 Y CA 0.094 58.159 58.100 -0.058 0.000 1.206 48 Y CB 1.473 39.820 38.460 -0.189 0.000 1.195 48 Y HN 0.628 nan 8.280 nan 0.000 0.497 49 F N 5.316 125.168 119.950 -0.162 0.000 2.402 49 F HA 0.552 5.079 4.527 0.000 0.000 0.355 49 F C -0.757 174.741 175.800 -0.503 0.000 1.123 49 F CA -1.279 56.578 58.000 -0.239 0.000 1.021 49 F CB 0.615 39.580 39.000 -0.058 0.000 1.160 49 F HN 0.223 nan 8.300 nan 0.000 0.451 50 V N 4.458 123.599 119.914 -1.289 0.000 2.465 50 V HA 0.285 4.405 4.120 0.000 0.000 0.279 50 V C 0.777 176.036 176.094 -1.392 0.000 1.045 50 V CA -0.518 60.844 62.300 -1.563 0.000 0.938 50 V CB 1.167 31.561 31.823 -2.381 0.000 0.986 50 V HN 0.872 nan 8.190 nan 0.000 0.467 51 N N 4.390 122.586 118.700 -0.841 0.000 2.453 51 N HA -0.158 4.583 4.740 0.000 0.000 0.183 51 N C 1.093 176.540 175.510 -0.106 0.000 1.041 51 N CA 1.717 54.587 53.050 -0.301 0.000 0.900 51 N CB -0.643 37.769 38.487 -0.125 0.000 0.961 51 N HN 0.990 nan 8.380 nan 0.000 0.443 52 W N -1.299 119.944 121.300 -0.094 0.000 3.180 52 W HA 0.607 5.267 4.660 0.000 0.000 0.254 52 W C 1.602 178.065 176.519 -0.093 0.000 1.318 52 W CA -0.172 57.230 57.345 0.095 0.000 1.608 52 W CB -0.362 29.198 29.460 0.167 0.000 1.124 52 W HN 0.100 nan 8.180 nan 0.000 0.694 53 A N 2.420 124.889 122.820 -0.584 0.000 2.121 53 A HA -0.118 4.202 4.320 0.000 0.000 0.218 53 A C 1.953 179.373 177.584 -0.272 0.000 1.154 53 A CA 1.486 53.199 52.037 -0.539 0.000 0.679 53 A CB -1.039 17.488 19.000 -0.787 0.000 0.795 53 A HN 0.698 nan 8.150 nan 0.000 0.458 54 I N -4.413 115.999 120.570 -0.263 0.000 3.001 54 I HA -0.047 4.123 4.170 0.000 0.000 0.268 54 I C 1.620 177.615 176.117 -0.203 0.000 1.267 54 I CA 0.587 61.768 61.300 -0.198 0.000 1.472 54 I CB -0.339 37.526 38.000 -0.224 0.000 1.089 54 I HN 0.234 nan 8.210 nan 0.000 0.468 55 Y N 2.105 122.448 120.300 0.072 0.000 3.173 55 Y HA 0.384 4.934 4.550 0.000 0.000 0.210 55 Y C 2.703 178.599 175.900 -0.005 0.000 0.894 55 Y CA 1.055 59.199 58.100 0.072 0.000 0.986 55 Y CB -1.336 37.181 38.460 0.095 0.000 1.094 55 Y HN -0.082 nan 8.280 nan 0.000 0.463 56 G N 0.048 108.933 108.800 0.142 0.000 2.469 56 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 56 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 56 G C 1.531 176.271 174.900 -0.265 0.000 1.150 56 G CA 1.008 46.120 45.100 0.020 0.000 0.763 56 G HN 0.319 nan 8.290 nan 0.000 0.561 57 R N -0.308 119.801 120.500 -0.651 0.000 2.285 57 R HA -0.000 4.340 4.340 0.000 0.000 0.213 57 R C 1.133 177.353 176.300 -0.133 0.000 1.068 57 R CA 0.479 56.189 56.100 -0.649 0.000 1.004 57 R CB -0.224 29.624 30.300 -0.753 0.000 0.873 57 R HN 0.366 nan 8.270 nan 0.000 0.467 58 N N 0.808 119.484 118.700 -0.040 0.000 2.714 58 N HA -0.258 4.482 4.740 0.000 0.000 0.252 58 N C -1.417 174.157 175.510 0.107 0.000 1.014 58 N CA 0.776 53.862 53.050 0.061 0.000 0.735 58 N CB -1.217 37.331 38.487 0.101 0.000 0.924 58 N HN 0.465 nan 8.380 nan 0.000 0.540 59 H N 0.111 119.150 119.070 -0.052 0.000 2.547 59 H HA 0.673 5.229 4.556 0.000 0.000 0.342 59 H C -0.536 174.860 175.328 0.113 0.000 1.048 59 H CA -0.642 55.399 56.048 -0.010 0.000 1.204 59 H CB 0.662 30.348 29.762 -0.127 0.000 1.493 59 H HN 0.342 nan 8.280 nan 0.000 0.511 60 N N 4.616 123.213 118.700 -0.171 0.000 2.381 60 N HA 0.257 4.997 4.740 0.000 0.000 0.294 60 N C -2.107 173.228 175.510 -0.290 0.000 1.216 60 N CA -1.817 51.208 53.050 -0.041 0.000 0.803 60 N CB 1.847 40.367 38.487 0.055 0.000 1.372 60 N HN 0.365 nan 8.380 nan 0.000 0.500 61 P HA -0.176 nan 4.420 nan 0.000 0.216 61 P C 0.546 177.602 177.300 -0.407 0.000 1.150 61 P CA 1.463 64.161 63.100 -0.670 0.000 0.843 61 P CB 0.233 31.510 31.700 -0.705 0.000 0.787 62 Q N -0.793 118.790 119.800 -0.362 0.000 2.297 62 Q HA -0.153 4.187 4.340 0.000 0.000 0.208 62 Q C 1.436 177.335 176.000 -0.168 0.000 0.981 62 Q CA 1.224 56.872 55.803 -0.258 0.000 0.876 62 Q CB -0.747 27.839 28.738 -0.252 0.000 0.921 62 Q HN 0.359 nan 8.270 nan 0.000 0.446 63 D N -0.425 119.871 120.400 -0.174 0.000 2.347 63 D HA 0.013 4.653 4.640 0.000 0.000 0.213 63 D C 0.057 176.356 176.300 -0.002 0.000 0.985 63 D CA 0.186 54.145 54.000 -0.069 0.000 0.879 63 D CB 0.196 40.974 40.800 -0.038 0.000 0.919 63 D HN 0.265 nan 8.370 nan 0.000 0.526 64 L N 2.748 123.938 121.223 -0.054 0.000 2.485 64 L HA 0.066 4.406 4.340 0.000 0.000 0.275 64 L C -1.625 175.248 176.870 0.005 0.000 1.207 64 L CA -1.015 53.835 54.840 0.016 0.000 0.855 64 L CB 0.185 42.223 42.059 -0.034 0.000 1.114 64 L HN -0.175 nan 8.230 nan 0.000 0.485 65 P HA 0.015 nan 4.420 nan 0.000 0.225 65 P C 0.977 178.294 177.300 0.029 0.000 1.813 65 P CA -0.200 62.910 63.100 0.016 0.000 1.013 65 P CB 0.190 31.893 31.700 0.006 0.000 1.961 66 V N -0.688 119.231 119.914 0.008 0.000 2.568 66 V HA -0.198 3.922 4.120 0.000 0.000 0.253 66 V C 1.806 177.929 176.094 0.048 0.000 1.072 66 V CA 1.546 63.854 62.300 0.013 0.000 1.084 66 V CB -1.118 30.686 31.823 -0.032 0.000 0.676 66 V HN 0.116 nan 8.190 nan 0.000 0.469 67 E N 0.913 121.139 120.200 0.044 0.000 2.418 67 E HA -0.009 4.341 4.350 0.000 0.000 0.197 67 E C 1.946 178.629 176.600 0.138 0.000 1.026 67 E CA 0.667 57.103 56.400 0.061 0.000 0.862 67 E CB -0.130 29.581 29.700 0.019 0.000 0.799 67 E HN 0.704 nan 8.360 nan 0.000 0.518 68 R N -0.032 120.572 120.500 0.174 0.000 2.507 68 R HA 0.332 4.672 4.340 0.000 0.000 0.298 68 R C 0.136 176.687 176.300 0.418 0.000 0.999 68 R CA -0.045 56.244 56.100 0.315 0.000 1.082 68 R CB 0.622 31.025 30.300 0.171 0.000 1.246 68 R HN -0.035 nan 8.270 nan 0.000 0.553 69 L N -0.872 120.518 121.223 0.279 0.000 2.354 69 L HA 0.385 4.725 4.340 0.000 0.000 0.264 69 L C 1.130 177.994 176.870 -0.009 0.000 1.008 69 L CA -0.499 54.403 54.840 0.103 0.000 0.819 69 L CB 2.334 44.449 42.059 0.094 0.000 1.339 69 L HN 0.006 nan 8.230 nan 0.000 0.420 70 T N -4.365 110.092 114.554 -0.161 0.000 2.978 70 T HA 0.259 4.609 4.350 0.000 0.000 0.248 70 T C 0.419 174.862 174.700 -0.430 0.000 1.018 70 T CA 0.186 62.125 62.100 -0.268 0.000 1.026 70 T CB 0.116 68.794 68.868 -0.315 0.000 1.032 70 T HN 0.481 nan 8.240 nan 0.000 0.485 71 H N -0.028 119.051 119.070 0.015 0.000 2.954 71 H HA 0.613 5.169 4.556 0.000 0.000 0.361 71 H C -1.676 173.694 175.328 0.070 0.000 1.122 71 H CA -0.678 55.418 56.048 0.079 0.000 1.217 71 H CB 2.503 32.361 29.762 0.161 0.000 1.776 71 H HN 0.006 nan 8.280 nan 0.000 0.533 72 V N 4.534 124.551 119.914 0.172 0.000 2.448 72 V HA 0.281 4.401 4.120 0.000 0.000 0.295 72 V C -0.025 176.130 176.094 0.102 0.000 1.025 72 V CA -0.668 61.703 62.300 0.119 0.000 0.859 72 V CB 1.965 33.839 31.823 0.085 0.000 0.988 72 V HN 0.467 nan 8.190 nan 0.000 0.431 73 L N 5.164 126.381 121.223 -0.010 0.000 2.276 73 L HA 0.459 4.799 4.340 0.000 0.000 0.286 73 L C -0.907 176.000 176.870 0.063 0.000 1.024 73 L CA -0.646 54.143 54.840 -0.085 0.000 0.826 73 L CB 0.957 42.695 42.059 -0.534 0.000 1.211 73 L HN 0.605 nan 8.230 nan 0.000 0.422 74 Y N 3.559 123.859 120.300 -0.001 0.000 2.452 74 Y HA 0.512 5.062 4.550 0.000 0.000 0.348 74 Y C 0.209 176.110 175.900 0.001 0.000 0.985 74 Y CA -0.600 57.536 58.100 0.059 0.000 1.214 74 Y CB 0.891 39.430 38.460 0.130 0.000 1.136 74 Y HN 0.622 nan 8.280 nan 0.000 0.523 75 A N 6.254 128.809 122.820 -0.442 0.000 2.324 75 A HA 0.783 5.103 4.320 0.000 0.000 0.330 75 A C -1.750 175.592 177.584 -0.402 0.000 1.165 75 A CA -0.407 51.247 52.037 -0.638 0.000 0.813 75 A CB 0.468 18.590 19.000 -1.463 0.000 1.197 75 A HN 0.629 nan 8.150 nan 0.000 0.484 76 F N 0.304 120.391 119.950 0.229 0.000 2.588 76 F HA 0.648 5.175 4.527 0.000 0.000 0.310 76 F C 0.539 176.477 175.800 0.230 0.000 1.082 76 F CA -0.428 57.739 58.000 0.278 0.000 0.929 76 F CB 2.212 41.441 39.000 0.382 0.000 1.254 76 F HN 0.769 nan 8.300 nan 0.000 0.455 77 A N 2.129 125.147 122.820 0.330 0.000 2.293 77 A HA 0.606 4.926 4.320 0.000 0.000 0.302 77 A C -0.338 177.148 177.584 -0.164 0.000 1.119 77 A CA -0.375 51.674 52.037 0.020 0.000 0.823 77 A CB 0.635 19.610 19.000 -0.043 0.000 1.097 77 A HN 0.703 nan 8.150 nan 0.000 0.491 78 N N -0.578 117.700 118.700 -0.703 0.000 2.563 78 N HA 0.676 5.416 4.740 0.000 0.000 0.288 78 N C -1.358 173.715 175.510 -0.728 0.000 1.246 78 N CA -0.406 52.031 53.050 -1.021 0.000 0.946 78 N CB 1.636 39.109 38.487 -1.690 0.000 1.213 78 N HN 0.344 nan 8.380 nan 0.000 0.578 79 V N 1.523 121.132 119.914 -0.509 0.000 2.686 79 V HA 0.457 4.577 4.120 0.000 0.000 0.306 79 V C -0.268 175.794 176.094 -0.053 0.000 1.065 79 V CA -0.953 61.205 62.300 -0.237 0.000 0.894 79 V CB 1.819 33.426 31.823 -0.360 0.000 1.004 79 V HN 0.509 nan 8.190 nan 0.000 0.424 80 R N 5.384 125.920 120.500 0.059 0.000 2.248 80 R HA 0.248 4.588 4.340 0.000 0.000 0.328 80 R C -1.583 174.681 176.300 -0.060 0.000 1.067 80 R CA -1.865 54.225 56.100 -0.017 0.000 0.924 80 R CB 1.347 31.594 30.300 -0.089 0.000 1.013 80 R HN 0.483 nan 8.270 nan 0.000 0.454 81 P HA -0.153 nan 4.420 nan 0.000 0.216 81 P C 0.370 177.636 177.300 -0.057 0.000 1.150 81 P CA 1.229 64.276 63.100 -0.089 0.000 0.837 81 P CB 0.497 32.138 31.700 -0.098 0.000 0.786 82 E N -0.556 119.613 120.200 -0.052 0.000 2.230 82 E HA -0.036 4.314 4.350 0.000 0.000 0.192 82 E C 1.875 178.459 176.600 -0.027 0.000 0.987 82 E CA 1.661 58.038 56.400 -0.038 0.000 0.841 82 E CB -0.627 29.048 29.700 -0.043 0.000 0.783 82 E HN 0.459 nan 8.360 nan 0.000 0.481 83 T N -4.540 109.997 114.554 -0.028 0.000 2.959 83 T HA 0.352 4.702 4.350 0.000 0.000 0.254 83 T C 1.526 176.237 174.700 0.018 0.000 1.003 83 T CA 0.687 62.779 62.100 -0.013 0.000 0.950 83 T CB 0.809 69.656 68.868 -0.034 0.000 1.090 83 T HN 0.172 nan 8.240 nan 0.000 0.503 84 G N 1.782 110.600 108.800 0.030 0.000 2.176 84 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 84 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 84 G C -0.134 174.816 174.900 0.083 0.000 0.979 84 G CA 0.270 45.437 45.100 0.112 0.000 0.641 84 G HN 0.936 nan 8.290 nan 0.000 0.530 85 E N 0.647 120.851 120.200 0.007 0.000 2.417 85 E HA 0.358 4.708 4.350 0.000 0.000 0.261 85 E C 0.257 176.842 176.600 -0.025 0.000 1.000 85 E CA -0.344 56.039 56.400 -0.029 0.000 0.919 85 E CB 0.577 30.243 29.700 -0.058 0.000 0.955 85 E HN 0.157 nan 8.360 nan 0.000 0.455 86 V N 6.512 126.332 119.914 -0.157 0.000 2.465 86 V HA 0.288 4.408 4.120 0.000 0.000 0.279 86 V C -0.622 175.474 176.094 0.003 0.000 1.045 86 V CA -0.241 61.916 62.300 -0.237 0.000 0.938 86 V CB 0.193 31.688 31.823 -0.546 0.000 0.986 86 V HN 0.612 nan 8.190 nan 0.000 0.467 87 Y N 3.267 123.456 120.300 -0.185 0.000 2.597 87 Y HA 0.772 5.323 4.550 0.000 0.000 0.340 87 Y C -0.844 175.021 175.900 -0.057 0.000 1.097 87 Y CA -2.049 55.989 58.100 -0.105 0.000 1.037 87 Y CB 1.275 39.674 38.460 -0.102 0.000 1.305 87 Y HN 0.357 nan 8.280 nan 0.000 0.463 88 M N 2.212 121.851 119.600 0.065 0.000 2.235 88 M HA 0.247 4.727 4.480 0.000 0.000 0.351 88 M C 0.771 177.108 176.300 0.063 0.000 1.178 88 M CA 0.089 55.424 55.300 0.059 0.000 1.143 88 M CB 1.063 33.765 32.600 0.169 0.000 1.530 88 M HN 0.991 nan 8.290 nan 0.000 0.461 89 T N -3.102 111.471 114.554 0.032 0.000 3.037 89 T HA 0.088 4.439 4.350 0.000 0.000 0.251 89 T C 0.272 175.084 174.700 0.187 0.000 1.079 89 T CA 0.135 62.280 62.100 0.074 0.000 1.067 89 T CB 0.203 69.081 68.868 0.015 0.000 0.948 89 T HN 0.571 nan 8.240 nan 0.000 0.496 90 D N 1.642 122.184 120.400 0.237 0.000 2.363 90 D HA 0.276 4.916 4.640 0.000 0.000 0.258 90 D C 1.240 177.716 176.300 0.293 0.000 1.259 90 D CA -0.104 54.072 54.000 0.294 0.000 0.921 90 D CB 1.324 42.349 40.800 0.376 0.000 1.201 90 D HN 0.206 nan 8.370 nan 0.000 0.524 91 S N 1.869 117.724 115.700 0.259 0.000 2.399 91 S HA -0.168 4.302 4.470 0.000 0.000 0.231 91 S C 1.902 176.645 174.600 0.239 0.000 1.022 91 S CA 0.296 58.630 58.200 0.223 0.000 0.983 91 S CB -0.463 62.856 63.200 0.199 0.000 0.803 91 S HN 0.626 nan 8.310 nan 0.000 0.480 92 W N 2.574 123.976 121.300 0.170 0.000 2.354 92 W HA 0.079 4.739 4.660 0.000 0.000 0.315 92 W C 2.694 179.310 176.519 0.161 0.000 1.206 92 W CA 1.511 58.957 57.345 0.169 0.000 1.290 92 W CB -0.756 28.819 29.460 0.192 0.000 1.152 92 W HN 0.354 nan 8.180 nan 0.000 0.489 93 A N 0.056 123.054 122.820 0.297 0.000 1.902 93 A HA -0.204 4.117 4.320 0.000 0.000 0.217 93 A C 1.730 179.343 177.584 0.048 0.000 1.181 93 A CA 2.115 54.208 52.037 0.093 0.000 0.623 93 A CB -0.961 18.204 19.000 0.274 0.000 0.818 93 A HN 0.325 nan 8.150 nan 0.000 0.443 94 D N -0.205 120.284 120.400 0.148 0.000 2.103 94 D HA -0.070 4.570 4.640 0.000 0.000 0.199 94 D C 1.736 177.997 176.300 -0.065 0.000 0.978 94 D CA 1.931 56.010 54.000 0.132 0.000 0.829 94 D CB -0.194 40.729 40.800 0.205 0.000 0.981 94 D HN 0.723 nan 8.370 nan 0.000 0.464 95 I N -3.305 117.212 120.570 -0.089 0.000 4.442 95 I HA 0.299 4.469 4.170 0.000 0.000 0.331 95 I C 1.016 177.050 176.117 -0.139 0.000 1.364 95 I CA -0.116 61.072 61.300 -0.187 0.000 1.207 95 I CB 0.506 38.375 38.000 -0.219 0.000 1.298 95 I HN -0.269 nan 8.210 nan 0.000 0.463 96 E N 1.899 122.006 120.200 -0.156 0.000 2.330 96 E HA 0.140 4.490 4.350 0.000 0.000 0.200 96 E C 0.559 176.975 176.600 -0.306 0.000 0.922 96 E CA -0.250 56.087 56.400 -0.105 0.000 0.935 96 E CB 0.486 30.222 29.700 0.059 0.000 0.917 96 E HN 0.278 nan 8.360 nan 0.000 0.491 97 K N 1.705 121.580 120.400 -0.876 0.000 2.511 97 K HA -0.048 4.272 4.320 0.000 0.000 0.280 97 K C -1.041 175.257 176.600 -0.503 0.000 1.008 97 K CA 0.293 55.956 56.287 -1.039 0.000 1.050 97 K CB 0.280 31.880 32.500 -1.499 0.000 0.889 97 K HN -0.031 nan 8.250 nan 0.000 0.484 98 H N 3.109 121.855 119.070 -0.539 0.000 2.556 98 H HA 0.210 4.766 4.556 0.000 0.000 0.310 98 H C -1.009 174.086 175.328 -0.387 0.000 1.057 98 H CA -0.211 55.493 56.048 -0.573 0.000 1.264 98 H CB 0.309 29.474 29.762 -0.995 0.000 1.404 98 H HN 0.418 nan 8.280 nan 0.000 0.462 99 Y N 3.611 123.803 120.300 -0.180 0.000 2.374 99 Y HA 0.253 4.803 4.550 0.000 0.000 0.322 99 Y C -1.733 174.124 175.900 -0.072 0.000 1.275 99 Y CA -2.501 55.545 58.100 -0.090 0.000 1.307 99 Y CB 0.468 38.859 38.460 -0.115 0.000 1.282 99 Y HN 0.550 nan 8.280 nan 0.000 0.509 100 P HA 0.074 nan 4.420 nan 0.000 0.265 100 P C 0.509 177.839 177.300 0.049 0.000 1.193 100 P CA 1.208 64.362 63.100 0.090 0.000 0.765 100 P CB 0.843 32.597 31.700 0.090 0.000 0.823 101 G N 2.067 110.877 108.800 0.015 0.000 2.218 101 G HA2 -0.145 3.816 3.960 0.000 0.000 0.216 101 G HA3 -0.145 3.816 3.960 0.000 0.000 0.216 101 G C -0.385 174.485 174.900 -0.050 0.000 0.994 101 G CA -0.362 44.733 45.100 -0.009 0.000 0.637 101 G HN 0.535 nan 8.290 nan 0.000 0.505 102 D N 1.327 121.648 120.400 -0.132 0.000 2.274 102 D HA 0.539 5.179 4.640 0.000 0.000 0.239 102 D C 0.288 176.334 176.300 -0.424 0.000 1.104 102 D CA 0.248 54.044 54.000 -0.340 0.000 0.840 102 D CB 1.628 42.001 40.800 -0.712 0.000 1.100 102 D HN 0.171 nan 8.370 nan 0.000 0.477 103 S N 1.931 117.462 115.700 -0.282 0.000 2.564 103 S HA 0.079 4.549 4.470 0.000 0.000 0.278 103 S C 0.493 174.946 174.600 -0.244 0.000 1.333 103 S CA -0.328 57.781 58.200 -0.152 0.000 1.048 103 S CB 0.540 63.749 63.200 0.014 0.000 0.900 103 S HN 0.511 nan 8.310 nan 0.000 0.505 104 W N 1.834 123.149 121.300 0.024 0.000 2.996 104 W HA 0.155 4.815 4.660 0.000 0.000 0.270 104 W C 2.305 178.835 176.519 0.020 0.000 1.280 104 W CA 0.275 57.607 57.345 -0.021 0.000 1.549 104 W CB 0.060 29.462 29.460 -0.096 0.000 1.079 104 W HN 0.852 nan 8.180 nan 0.000 0.629 105 S N -1.936 113.901 115.700 0.229 0.000 2.505 105 S HA 0.060 4.530 4.470 0.000 0.000 0.216 105 S C 0.196 174.872 174.600 0.127 0.000 1.018 105 S CA -0.231 58.065 58.200 0.161 0.000 0.911 105 S CB -0.191 63.085 63.200 0.127 0.000 0.818 105 S HN -0.174 nan 8.310 nan 0.000 0.497 106 D N 4.121 124.596 120.400 0.126 0.000 2.533 106 D HA 0.180 4.821 4.640 0.000 0.000 0.236 106 D C 0.750 177.118 176.300 0.114 0.000 1.137 106 D CA 0.757 54.822 54.000 0.110 0.000 0.867 106 D CB 1.091 41.962 40.800 0.118 0.000 1.170 106 D HN 0.541 nan 8.370 nan 0.000 0.474 107 T N -0.622 113.981 114.554 0.082 0.000 2.816 107 T HA 0.628 4.979 4.350 0.000 0.000 0.282 107 T C 0.722 175.459 174.700 0.062 0.000 0.993 107 T CA -0.054 62.090 62.100 0.073 0.000 0.994 107 T CB 1.462 70.361 68.868 0.053 0.000 1.025 107 T HN 0.650 nan 8.240 nan 0.000 0.529 108 G N 0.802 109.635 108.800 0.055 0.000 2.525 108 G HA2 -0.046 3.915 3.960 0.000 0.000 0.685 108 G HA3 -0.046 3.915 3.960 0.000 0.000 0.685 108 G C -0.800 174.132 174.900 0.053 0.000 1.290 108 G CA -0.506 44.616 45.100 0.038 0.000 0.915 108 G HN 1.046 nan 8.290 nan 0.000 0.548 109 N N 1.319 120.041 118.700 0.037 0.000 2.645 109 N HA 0.365 5.105 4.740 0.000 0.000 0.233 109 N C -0.411 175.168 175.510 0.115 0.000 1.058 109 N CA -0.475 52.616 53.050 0.069 0.000 0.942 109 N CB -0.064 38.425 38.487 0.002 0.000 1.210 109 N HN 0.544 nan 8.380 nan 0.000 0.512 110 N N 1.239 119.970 118.700 0.052 0.000 2.417 110 N HA 0.277 5.017 4.740 0.000 0.000 0.300 110 N C -1.152 174.058 175.510 -0.500 0.000 1.102 110 N CA -0.495 52.429 53.050 -0.210 0.000 0.886 110 N CB 2.406 40.683 38.487 -0.350 0.000 1.203 110 N HN 0.152 nan 8.380 nan 0.000 0.496 111 V N 2.548 121.947 119.914 -0.859 0.000 2.427 111 V HA 0.457 4.577 4.120 0.000 0.000 0.286 111 V C -1.060 174.385 176.094 -1.081 0.000 1.034 111 V CA -0.008 61.656 62.300 -1.060 0.000 0.893 111 V CB 0.341 31.323 31.823 -1.401 0.000 0.982 111 V HN 0.586 nan 8.190 nan 0.000 0.452 112 Y N 4.211 124.236 120.300 -0.457 0.000 3.288 112 Y HA 0.804 5.354 4.550 0.000 0.000 0.283 112 Y C 1.360 177.045 175.900 -0.357 0.000 1.866 112 Y CA 0.319 58.154 58.100 -0.441 0.000 0.808 112 Y CB -0.299 37.781 38.460 -0.634 0.000 1.331 112 Y HN 0.933 nan 8.280 nan 0.000 0.664 113 G N 0.215 108.945 108.800 -0.118 0.000 2.598 113 G HA2 -0.296 3.664 3.960 0.000 0.000 0.269 113 G HA3 -0.296 3.664 3.960 0.000 0.000 0.269 113 G C 0.918 175.802 174.900 -0.026 0.000 1.289 113 G CA -0.007 45.007 45.100 -0.143 0.000 0.926 113 G HN 0.800 nan 8.290 nan 0.000 0.567 114 C N -0.021 119.250 119.300 -0.048 0.000 2.435 114 C HA -0.000 4.460 4.460 0.000 0.000 0.279 114 C C 3.013 177.800 174.990 -0.338 0.000 1.321 114 C CA 1.080 60.022 59.018 -0.127 0.000 1.752 114 C CB -1.391 26.383 27.740 0.058 0.000 1.959 114 C HN 0.513 nan 8.230 nan 0.000 0.500 115 I N 1.660 122.003 120.570 -0.377 0.000 2.163 115 I HA -0.195 3.975 4.170 0.000 0.000 0.243 115 I C 2.546 178.405 176.117 -0.429 0.000 1.085 115 I CA 1.700 62.697 61.300 -0.504 0.000 1.347 115 I CB -1.350 36.337 38.000 -0.522 0.000 1.044 115 I HN 0.457 nan 8.210 nan 0.000 0.408 116 K N 0.578 120.752 120.400 -0.376 0.000 2.057 116 K HA -0.213 4.107 4.320 0.000 0.000 0.207 116 K C 2.100 178.550 176.600 -0.250 0.000 1.049 116 K CA 1.312 57.409 56.287 -0.317 0.000 0.931 116 K CB 0.062 32.378 32.500 -0.307 0.000 0.714 116 K HN 0.238 nan 8.250 nan 0.000 0.440 117 Q N 0.708 120.320 119.800 -0.314 0.000 2.124 117 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 117 Q C 2.280 178.085 176.000 -0.326 0.000 0.977 117 Q CA 1.256 56.842 55.803 -0.363 0.000 0.850 117 Q CB -0.259 28.157 28.738 -0.536 0.000 0.901 117 Q HN 0.401 nan 8.270 nan 0.000 0.429 118 L N -0.681 120.331 121.223 -0.350 0.000 2.056 118 L HA -0.194 4.146 4.340 0.000 0.000 0.207 118 L C 2.397 179.122 176.870 -0.242 0.000 1.078 118 L CA 1.214 55.861 54.840 -0.322 0.000 0.749 118 L CB -0.559 41.275 42.059 -0.375 0.000 0.901 118 L HN 0.154 nan 8.230 nan 0.000 0.433 119 Y N 0.591 120.689 120.300 -0.337 0.000 2.181 119 Y HA -0.252 4.298 4.550 0.000 0.000 0.288 119 Y C 2.328 178.110 175.900 -0.198 0.000 1.146 119 Y CA 1.508 59.444 58.100 -0.274 0.000 1.164 119 Y CB -0.165 38.108 38.460 -0.312 0.000 0.982 119 Y HN -0.003 nan 8.280 nan 0.000 0.515 120 L N -0.491 120.640 121.223 -0.153 0.000 2.079 120 L HA -0.266 4.074 4.340 0.000 0.000 0.210 120 L C 2.386 179.117 176.870 -0.232 0.000 1.081 120 L CA 1.254 55.983 54.840 -0.186 0.000 0.752 120 L CB -0.611 41.367 42.059 -0.135 0.000 0.896 120 L HN 0.311 nan 8.230 nan 0.000 0.433 121 L N -0.522 120.563 121.223 -0.229 0.000 2.141 121 L HA -0.205 4.136 4.340 0.000 0.000 0.209 121 L C 2.510 179.264 176.870 -0.194 0.000 1.094 121 L CA 1.182 55.905 54.840 -0.196 0.000 0.763 121 L CB -0.432 41.512 42.059 -0.192 0.000 0.908 121 L HN 0.209 nan 8.230 nan 0.000 0.437 122 K N 0.150 120.397 120.400 -0.254 0.000 2.209 122 K HA -0.154 4.166 4.320 0.000 0.000 0.204 122 K C 2.012 178.467 176.600 -0.241 0.000 1.048 122 K CA 1.055 57.199 56.287 -0.239 0.000 0.940 122 K CB 0.024 32.351 32.500 -0.288 0.000 0.729 122 K HN 0.296 nan 8.250 nan 0.000 0.451 123 K N 0.242 120.464 120.400 -0.297 0.000 2.228 123 K HA -0.053 4.267 4.320 0.000 0.000 0.202 123 K C 2.026 178.545 176.600 -0.135 0.000 1.051 123 K CA 0.671 56.829 56.287 -0.216 0.000 0.960 123 K CB 0.197 32.569 32.500 -0.214 0.000 0.743 123 K HN 0.099 nan 8.250 nan 0.000 0.458 124 Q N 0.464 120.186 119.800 -0.130 0.000 2.123 124 Q HA -0.045 4.295 4.340 0.000 0.000 0.199 124 Q C 0.439 176.398 176.000 -0.069 0.000 0.966 124 Q CA 0.915 56.663 55.803 -0.091 0.000 0.845 124 Q CB -0.093 28.590 28.738 -0.093 0.000 0.907 124 Q HN 0.117 nan 8.270 nan 0.000 0.439 125 N N 0.404 119.060 118.700 -0.073 0.000 2.576 125 N HA 0.104 4.844 4.740 0.000 0.000 0.269 125 N C 0.068 175.548 175.510 -0.049 0.000 1.058 125 N CA -0.173 52.851 53.050 -0.044 0.000 0.860 125 N CB 0.714 39.186 38.487 -0.024 0.000 1.249 125 N HN -0.214 nan 8.380 nan 0.000 0.525 126 R N 1.708 122.184 120.500 -0.040 0.000 2.293 126 R HA -0.020 4.320 4.340 0.000 0.000 0.219 126 R C 0.523 176.810 176.300 -0.022 0.000 1.091 126 R CA 0.499 56.577 56.100 -0.037 0.000 1.004 126 R CB -0.583 29.700 30.300 -0.029 0.000 0.865 126 R HN 0.541 nan 8.270 nan 0.000 0.469 127 N N 0.264 118.957 118.700 -0.011 0.000 2.270 127 N HA -0.012 4.728 4.740 0.000 0.000 0.198 127 N C -0.660 174.820 175.510 -0.049 0.000 1.117 127 N CA -0.058 52.988 53.050 -0.007 0.000 0.845 127 N CB 0.236 38.748 38.487 0.042 0.000 0.980 127 N HN -0.024 nan 8.380 nan 0.000 0.486 128 L N 1.085 122.278 121.223 -0.050 0.000 2.255 128 L HA 0.441 4.781 4.340 0.000 0.000 0.289 128 L C -0.794 176.037 176.870 -0.065 0.000 1.046 128 L CA -0.413 54.384 54.840 -0.071 0.000 0.816 128 L CB 0.520 42.549 42.059 -0.050 0.000 1.197 128 L HN -0.166 nan 8.230 nan 0.000 0.427 129 K N 3.364 123.701 120.400 -0.104 0.000 2.130 129 K HA 0.655 4.976 4.320 0.000 0.000 0.268 129 K C -1.163 175.496 176.600 0.099 0.000 0.983 129 K CA -0.380 55.918 56.287 0.019 0.000 0.893 129 K CB 1.969 34.492 32.500 0.039 0.000 1.066 129 K HN 0.382 nan 8.250 nan 0.000 0.450 130 V N 4.639 124.651 119.914 0.164 0.000 2.378 130 V HA 0.408 4.528 4.120 0.000 0.000 0.288 130 V C -0.911 175.376 176.094 0.321 0.000 1.016 130 V CA -0.928 61.498 62.300 0.209 0.000 0.840 130 V CB 1.005 32.922 31.823 0.157 0.000 0.994 130 V HN 0.471 nan 8.190 nan 0.000 0.431 131 L N 4.959 126.303 121.223 0.201 0.000 2.334 131 L HA 0.597 4.937 4.340 0.000 0.000 0.273 131 L C -0.407 176.313 176.870 -0.250 0.000 1.013 131 L CA -0.558 54.303 54.840 0.035 0.000 0.816 131 L CB 1.625 43.711 42.059 0.044 0.000 1.278 131 L HN 0.539 nan 8.230 nan 0.000 0.431 132 L N 1.361 122.181 121.223 -0.672 0.000 2.290 132 L HA 0.501 4.841 4.340 0.000 0.000 0.284 132 L C 0.153 176.925 176.870 -0.163 0.000 1.078 132 L CA 0.532 54.931 54.840 -0.735 0.000 0.815 132 L CB 1.160 42.585 42.059 -1.058 0.000 1.162 132 L HN 0.603 nan 8.230 nan 0.000 0.435 133 S N 5.816 121.551 115.700 0.058 0.000 2.457 133 S HA 0.632 5.102 4.470 0.000 0.000 0.289 133 S C -0.334 174.526 174.600 0.434 0.000 1.163 133 S CA -0.620 57.764 58.200 0.308 0.000 1.078 133 S CB 0.105 63.604 63.200 0.499 0.000 0.987 133 S HN 0.541 nan 8.310 nan 0.000 0.482 134 I N 5.016 125.833 120.570 0.412 0.000 2.354 134 I HA 0.638 4.808 4.170 0.000 0.000 0.292 134 I C 0.984 177.384 176.117 0.473 0.000 0.989 134 I CA -0.049 61.474 61.300 0.372 0.000 1.188 134 I CB 1.209 39.392 38.000 0.305 0.000 1.342 134 I HN 0.954 nan 8.210 nan 0.000 0.457 135 G N 4.165 113.119 108.800 0.257 0.000 2.637 135 G HA2 0.338 4.299 3.960 0.000 0.000 0.211 135 G HA3 0.338 4.299 3.960 0.000 0.000 0.211 135 G C 0.016 174.584 174.900 -0.554 0.000 1.213 135 G CA 0.036 45.199 45.100 0.103 0.000 1.207 135 G HN 1.558 nan 8.290 nan 0.000 0.559 136 G N -2.221 106.135 108.800 -0.741 0.000 2.663 136 G HA2 0.154 4.114 3.960 0.000 0.000 0.686 136 G HA3 0.154 4.114 3.960 0.000 0.000 0.686 136 G C 0.319 174.912 174.900 -0.512 0.000 1.288 136 G CA 0.629 44.984 45.100 -1.242 0.000 0.836 136 G HN 2.110 nan 8.290 nan 0.000 0.584 137 W N 0.319 121.324 121.300 -0.492 0.000 2.338 137 W HA -0.081 4.579 4.660 0.000 0.000 0.304 137 W C 2.659 178.993 176.519 -0.308 0.000 1.212 137 W CA 3.234 60.373 57.345 -0.344 0.000 1.264 137 W CB -0.386 28.904 29.460 -0.283 0.000 1.142 137 W HN 0.692 nan 8.180 nan 0.000 0.512 138 T N -0.307 113.999 114.554 -0.414 0.000 2.777 138 T HA -0.227 4.124 4.350 0.000 0.000 0.266 138 T C 1.239 175.650 174.700 -0.482 0.000 1.040 138 T CA 1.711 63.461 62.100 -0.584 0.000 1.141 138 T CB -0.583 67.960 68.868 -0.542 0.000 0.868 138 T HN 0.081 nan 8.240 nan 0.000 0.444 139 Y N 1.092 121.166 120.300 -0.376 0.000 2.511 139 Y HA 0.326 4.877 4.550 0.000 0.000 0.279 139 Y C 2.642 178.265 175.900 -0.461 0.000 1.157 139 Y CA -1.021 56.844 58.100 -0.392 0.000 1.300 139 Y CB -0.849 37.380 38.460 -0.385 0.000 1.052 139 Y HN 0.103 nan 8.280 nan 0.000 0.529 140 S N 0.774 116.315 115.700 -0.266 0.000 2.419 140 S HA -0.122 4.348 4.470 0.000 0.000 0.235 140 S C -0.615 173.851 174.600 -0.223 0.000 1.019 140 S CA 1.196 59.306 58.200 -0.150 0.000 0.982 140 S CB -0.962 62.197 63.200 -0.069 0.000 0.789 140 S HN 0.354 nan 8.310 nan 0.000 0.490 141 P HA 0.015 nan 4.420 nan 0.000 0.225 141 P C 0.819 177.983 177.300 -0.228 0.000 1.148 141 P CA 0.765 63.744 63.100 -0.201 0.000 0.779 141 P CB -0.057 31.522 31.700 -0.201 0.000 0.780 142 N N -1.817 116.685 118.700 -0.331 0.000 2.446 142 N HA 0.018 4.758 4.740 0.000 0.000 0.179 142 N C 1.261 176.501 175.510 -0.450 0.000 1.054 142 N CA 0.603 53.440 53.050 -0.354 0.000 0.905 142 N CB -0.497 37.768 38.487 -0.370 0.000 0.973 142 N HN 0.158 nan 8.380 nan 0.000 0.448 143 F N 1.969 121.551 119.950 -0.614 0.000 2.075 143 F HA -0.078 4.449 4.527 0.000 0.000 0.297 143 F C 2.460 177.728 175.800 -0.887 0.000 1.113 143 F CA 0.937 58.307 58.000 -1.049 0.000 1.218 143 F CB -0.859 36.754 39.000 -2.312 0.000 0.984 143 F HN -0.005 nan 8.300 nan 0.000 0.472 144 A N 0.778 123.364 122.820 -0.391 0.000 1.859 144 A HA -0.192 4.129 4.320 0.000 0.000 0.217 144 A C 0.020 177.581 177.584 -0.039 0.000 1.198 144 A CA 2.187 54.206 52.037 -0.031 0.000 0.629 144 A CB -2.244 16.825 19.000 0.115 0.000 0.830 144 A HN 0.281 nan 8.150 nan 0.000 0.446 145 P HA -0.096 nan 4.420 nan 0.000 0.216 145 P C 1.633 178.905 177.300 -0.046 0.000 1.153 145 P CA 1.897 64.971 63.100 -0.045 0.000 0.844 145 P CB -0.224 31.442 31.700 -0.055 0.000 0.787 146 A N 0.869 123.639 122.820 -0.084 0.000 1.908 146 A HA -0.064 4.256 4.320 0.000 0.000 0.218 146 A C 2.406 179.980 177.584 -0.016 0.000 1.181 146 A CA 2.256 54.270 52.037 -0.038 0.000 0.627 146 A CB -1.522 17.462 19.000 -0.028 0.000 0.818 146 A HN 0.256 nan 8.150 nan 0.000 0.445 147 A N -0.020 122.767 122.820 -0.055 0.000 2.238 147 A HA 0.194 4.514 4.320 0.000 0.000 0.208 147 A C 2.149 179.760 177.584 0.045 0.000 1.177 147 A CA 1.289 53.319 52.037 -0.012 0.000 0.804 147 A CB -0.685 18.319 19.000 0.007 0.000 0.823 147 A HN 0.903 nan 8.150 nan 0.000 0.482 148 S N -0.212 115.511 115.700 0.039 0.000 2.474 148 S HA -0.008 4.462 4.470 0.000 0.000 0.235 148 S C 0.977 175.603 174.600 0.042 0.000 0.997 148 S CA 1.025 59.255 58.200 0.050 0.000 0.949 148 S CB -0.783 62.440 63.200 0.039 0.000 0.766 148 S HN 0.791 nan 8.310 nan 0.000 0.517 149 T N -2.069 112.506 114.554 0.036 0.000 2.907 149 T HA 0.488 4.838 4.350 0.000 0.000 0.292 149 T C 0.196 174.920 174.700 0.040 0.000 1.043 149 T CA -0.376 61.745 62.100 0.035 0.000 1.003 149 T CB 1.781 70.665 68.868 0.028 0.000 1.084 149 T HN -0.043 nan 8.240 nan 0.000 0.483 150 D N 1.548 121.972 120.400 0.039 0.000 2.104 150 D HA -0.092 4.548 4.640 0.000 0.000 0.194 150 D C 2.245 178.573 176.300 0.046 0.000 0.994 150 D CA 2.044 56.070 54.000 0.042 0.000 0.830 150 D CB -0.359 40.464 40.800 0.038 0.000 0.959 150 D HN 0.748 nan 8.370 nan 0.000 0.452 151 A N -0.059 122.785 122.820 0.040 0.000 1.902 151 A HA 0.018 4.338 4.320 0.000 0.000 0.217 151 A C 2.390 180.006 177.584 0.053 0.000 1.181 151 A CA 2.006 54.068 52.037 0.041 0.000 0.623 151 A CB -1.341 17.677 19.000 0.030 0.000 0.818 151 A HN 0.374 nan 8.150 nan 0.000 0.443 152 G N -0.607 108.224 108.800 0.051 0.000 2.418 152 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 152 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 152 G C 1.777 176.743 174.900 0.109 0.000 1.158 152 G CA 0.882 46.023 45.100 0.068 0.000 0.771 152 G HN 0.567 nan 8.290 nan 0.000 0.545 153 R N 0.293 120.841 120.500 0.080 0.000 2.075 153 R HA 0.014 4.355 4.340 0.000 0.000 0.232 153 R C 2.620 179.000 176.300 0.134 0.000 1.126 153 R CA 1.301 57.448 56.100 0.078 0.000 0.963 153 R CB -0.221 30.104 30.300 0.042 0.000 0.858 153 R HN 0.285 nan 8.270 nan 0.000 0.435 154 K N 0.158 120.622 120.400 0.106 0.000 2.148 154 K HA -0.113 4.208 4.320 0.000 0.000 0.204 154 K C 1.793 178.466 176.600 0.121 0.000 1.050 154 K CA 1.253 57.603 56.287 0.106 0.000 0.942 154 K CB -0.124 32.420 32.500 0.074 0.000 0.724 154 K HN 0.034 nan 8.250 nan 0.000 0.446 155 N N 0.527 119.298 118.700 0.118 0.000 2.270 155 N HA -0.127 4.613 4.740 0.000 0.000 0.181 155 N C 1.432 177.022 175.510 0.134 0.000 1.016 155 N CA 0.662 53.770 53.050 0.097 0.000 0.870 155 N CB -0.082 38.444 38.487 0.066 0.000 0.979 155 N HN 0.070 nan 8.380 nan 0.000 0.431 156 F N 1.103 121.069 119.950 0.026 0.000 2.075 156 F HA -0.027 4.500 4.527 0.000 0.000 0.297 156 F C 2.134 177.959 175.800 0.041 0.000 1.113 156 F CA 1.625 59.645 58.000 0.034 0.000 1.218 156 F CB -0.779 38.252 39.000 0.051 0.000 0.984 156 F HN 0.090 nan 8.300 nan 0.000 0.472 157 A N 0.161 123.231 122.820 0.417 0.000 1.877 157 A HA -0.242 4.078 4.320 0.000 0.000 0.216 157 A C 2.324 179.976 177.584 0.114 0.000 1.186 157 A CA 1.962 54.162 52.037 0.272 0.000 0.620 157 A CB -0.925 18.201 19.000 0.210 0.000 0.822 157 A HN 0.485 nan 8.150 nan 0.000 0.443 158 K N -0.498 119.955 120.400 0.089 0.000 2.026 158 K HA -0.166 4.154 4.320 0.000 0.000 0.208 158 K C 2.180 178.778 176.600 -0.003 0.000 1.048 158 K CA 2.119 58.431 56.287 0.042 0.000 0.929 158 K CB -0.351 32.175 32.500 0.043 0.000 0.713 158 K HN 0.643 nan 8.250 nan 0.000 0.439 159 T N -1.647 112.893 114.554 -0.023 0.000 2.904 159 T HA 0.029 4.379 4.350 0.000 0.000 0.267 159 T C 2.009 176.652 174.700 -0.094 0.000 1.059 159 T CA 0.862 62.927 62.100 -0.059 0.000 1.137 159 T CB -0.266 68.561 68.868 -0.069 0.000 0.879 159 T HN 0.244 nan 8.240 nan 0.000 0.467 160 A N 1.195 123.931 122.820 -0.141 0.000 1.898 160 A HA 0.127 4.447 4.320 0.000 0.000 0.216 160 A C 2.580 180.105 177.584 -0.098 0.000 1.181 160 A CA 1.356 53.301 52.037 -0.154 0.000 0.620 160 A CB -1.003 17.877 19.000 -0.199 0.000 0.819 160 A HN 0.400 nan 8.150 nan 0.000 0.442 161 V N 0.309 120.172 119.914 -0.086 0.000 2.626 161 V HA -0.200 3.920 4.120 0.000 0.000 0.252 161 V C 2.527 178.494 176.094 -0.211 0.000 1.067 161 V CA 2.278 64.484 62.300 -0.156 0.000 1.081 161 V CB -0.573 31.189 31.823 -0.101 0.000 0.686 161 V HN 0.615 nan 8.190 nan 0.000 0.468 162 K N 0.749 121.076 120.400 -0.122 0.000 2.057 162 K HA -0.093 4.227 4.320 0.000 0.000 0.206 162 K C 1.878 178.423 176.600 -0.091 0.000 1.050 162 K CA 1.604 57.828 56.287 -0.106 0.000 0.935 162 K CB -0.565 31.900 32.500 -0.059 0.000 0.715 162 K HN 0.402 nan 8.250 nan 0.000 0.439 163 L N 0.340 121.536 121.223 -0.046 0.000 2.046 163 L HA -0.142 4.198 4.340 0.000 0.000 0.208 163 L C 2.464 179.371 176.870 0.062 0.000 1.077 163 L CA 1.204 56.066 54.840 0.037 0.000 0.747 163 L CB -0.485 41.624 42.059 0.083 0.000 0.896 163 L HN 0.244 nan 8.230 nan 0.000 0.432 164 L N 0.084 121.316 121.223 0.014 0.000 2.046 164 L HA -0.278 4.062 4.340 0.000 0.000 0.208 164 L C 2.827 179.585 176.870 -0.187 0.000 1.077 164 L CA 1.772 56.612 54.840 0.000 0.000 0.747 164 L CB -0.324 41.631 42.059 -0.174 0.000 0.896 164 L HN 0.411 nan 8.230 nan 0.000 0.432 165 Q N -1.629 117.978 119.800 -0.322 0.000 2.230 165 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 165 Q C 1.189 177.169 176.000 -0.033 0.000 0.963 165 Q CA 1.589 57.259 55.803 -0.222 0.000 0.866 165 Q CB -0.205 28.299 28.738 -0.390 0.000 0.931 165 Q HN 0.485 nan 8.270 nan 0.000 0.452 166 D N 0.979 121.317 120.400 -0.103 0.000 2.201 166 D HA 0.068 4.708 4.640 0.000 0.000 0.209 166 D C 1.775 178.012 176.300 -0.104 0.000 0.961 166 D CA 0.745 54.704 54.000 -0.070 0.000 0.861 166 D CB 0.209 40.979 40.800 -0.051 0.000 0.997 166 D HN 0.263 nan 8.370 nan 0.000 0.486 167 L N -0.398 120.663 121.223 -0.270 0.000 2.592 167 L HA 0.269 4.609 4.340 0.000 0.000 0.227 167 L C 1.069 177.355 176.870 -0.973 0.000 1.127 167 L CA 0.260 54.758 54.840 -0.571 0.000 0.884 167 L CB 0.093 41.802 42.059 -0.584 0.000 1.065 167 L HN 0.062 nan 8.230 nan 0.000 0.457 168 G N 0.140 108.271 108.800 -1.115 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 -0.112 174.257 174.900 -0.885 0.000 1.062 168 G CA -0.451 43.673 45.100 -1.626 0.000 0.815 168 G HN 0.092 nan 8.290 nan 0.000 0.497 169 F N 0.089 119.835 119.950 -0.340 0.000 2.370 169 F HA 0.450 4.977 4.527 0.000 0.000 0.324 169 F C 1.335 177.226 175.800 0.152 0.000 1.116 169 F CA -0.938 57.018 58.000 -0.073 0.000 1.123 169 F CB 0.845 39.793 39.000 -0.085 0.000 1.238 169 F HN 0.020 nan 8.300 nan 0.000 0.536 170 D N 0.552 121.224 120.400 0.453 0.000 2.349 170 D HA 0.287 4.927 4.640 0.000 0.000 0.214 170 D C 0.799 177.392 176.300 0.489 0.000 1.063 170 D CA 0.516 54.841 54.000 0.541 0.000 0.847 170 D CB 0.750 41.782 40.800 0.386 0.000 0.933 170 D HN 0.682 nan 8.370 nan 0.000 0.513 171 G N 0.084 109.056 108.800 0.288 0.000 2.323 171 G HA2 0.381 4.341 3.960 0.000 0.000 0.291 171 G HA3 0.381 4.341 3.960 0.000 0.000 0.291 171 G C -2.051 172.868 174.900 0.033 0.000 1.278 171 G CA -0.859 44.340 45.100 0.165 0.000 0.860 171 G HN 0.037 nan 8.290 nan 0.000 0.504 172 L N 0.200 121.426 121.223 0.005 0.000 2.401 172 L HA 0.623 4.963 4.340 0.000 0.000 0.266 172 L C -1.458 175.411 176.870 -0.002 0.000 0.991 172 L CA -0.820 54.010 54.840 -0.017 0.000 0.818 172 L CB 2.511 44.589 42.059 0.030 0.000 1.321 172 L HN 0.663 nan 8.230 nan 0.000 0.413 173 D N 2.519 122.943 120.400 0.040 0.000 2.391 173 D HA 0.516 5.156 4.640 0.000 0.000 0.245 173 D C -1.061 175.368 176.300 0.216 0.000 1.069 173 D CA -0.346 53.702 54.000 0.080 0.000 0.831 173 D CB 1.368 42.231 40.800 0.105 0.000 1.204 173 D HN 0.149 nan 8.370 nan 0.000 0.503 174 I N 3.320 124.021 120.570 0.217 0.000 2.339 174 I HA 0.256 4.426 4.170 0.000 0.000 0.290 174 I C -0.312 175.970 176.117 0.275 0.000 0.994 174 I CA -0.647 60.837 61.300 0.308 0.000 1.191 174 I CB 1.223 39.418 38.000 0.324 0.000 1.343 174 I HN 0.461 nan 8.210 nan 0.000 0.458 175 D N 7.399 127.979 120.400 0.300 0.000 2.458 175 D HA 0.097 4.737 4.640 0.000 0.000 0.258 175 D C -1.200 175.158 176.300 0.098 0.000 1.134 175 D CA -0.264 53.873 54.000 0.229 0.000 0.915 175 D CB 0.553 41.541 40.800 0.315 0.000 1.028 175 D HN 0.374 nan 8.370 nan 0.000 0.508 176 W N 4.139 125.209 121.300 -0.383 0.000 2.283 176 W HA 0.396 5.056 4.660 0.000 0.000 0.317 176 W C -0.890 175.388 176.519 -0.403 0.000 1.042 176 W CA -1.033 55.913 57.345 -0.665 0.000 1.348 176 W CB 0.408 28.994 29.460 -1.457 0.000 1.216 176 W HN 0.263 nan 8.180 nan 0.000 0.404 177 E N 6.193 126.367 120.200 -0.044 0.000 2.256 177 E HA 0.289 4.639 4.350 0.000 0.000 0.243 177 E C -1.478 174.955 176.600 -0.278 0.000 0.925 177 E CA -0.292 55.632 56.400 -0.795 0.000 0.748 177 E CB 1.020 30.126 29.700 -0.990 0.000 1.206 177 E HN 0.262 nan 8.360 nan 0.000 0.428 178 Y N 0.276 120.701 120.300 0.208 0.000 2.609 178 Y HA 0.307 4.857 4.550 0.000 0.000 0.336 178 Y C -2.491 173.279 175.900 -0.216 0.000 1.129 178 Y CA -2.846 55.238 58.100 -0.026 0.000 1.040 178 Y CB 1.151 39.587 38.460 -0.040 0.000 1.310 178 Y HN 0.290 nan 8.280 nan 0.000 0.460 179 P HA 0.088 nan 4.420 nan 0.000 0.264 179 P C -0.176 177.042 177.300 -0.135 0.000 1.193 179 P CA 0.466 63.206 63.100 -0.600 0.000 0.763 179 P CB 0.652 31.872 31.700 -0.799 0.000 0.810 180 E N 1.678 121.875 120.200 -0.006 0.000 2.415 180 E HA 0.013 4.363 4.350 0.000 0.000 0.197 180 E C 0.348 176.953 176.600 0.008 0.000 1.007 180 E CA 0.300 56.719 56.400 0.032 0.000 0.890 180 E CB 0.068 29.818 29.700 0.083 0.000 0.891 180 E HN 0.569 nan 8.360 nan 0.000 0.496 181 N N -1.140 117.554 118.700 -0.009 0.000 3.039 181 N HA 0.019 4.759 4.740 0.000 0.000 0.257 181 N C -0.210 175.289 175.510 -0.019 0.000 1.497 181 N CA -0.608 52.442 53.050 -0.001 0.000 0.861 181 N CB 0.456 38.958 38.487 0.024 0.000 1.479 181 N HN -0.262 nan 8.380 nan 0.000 0.547 182 D N -1.187 119.223 120.400 0.017 0.000 2.144 182 D HA -0.177 4.463 4.640 0.000 0.000 0.199 182 D C 1.462 177.772 176.300 0.017 0.000 0.984 182 D CA 1.457 55.486 54.000 0.048 0.000 0.834 182 D CB 0.254 41.120 40.800 0.111 0.000 0.955 182 D HN 0.567 nan 8.370 nan 0.000 0.465 183 Q N 0.229 120.047 119.800 0.030 0.000 2.084 183 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 183 Q C 2.035 178.051 176.000 0.026 0.000 0.978 183 Q CA 1.576 57.404 55.803 0.041 0.000 0.844 183 Q CB -0.157 28.613 28.738 0.053 0.000 0.898 183 Q HN 0.416 nan 8.270 nan 0.000 0.426 184 Q N -0.868 118.942 119.800 0.016 0.000 2.119 184 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 184 Q C 2.020 177.928 176.000 -0.154 0.000 0.972 184 Q CA 1.215 57.035 55.803 0.029 0.000 0.847 184 Q CB -0.216 28.555 28.738 0.054 0.000 0.903 184 Q HN 0.501 nan 8.270 nan 0.000 0.433 185 A N 1.420 124.083 122.820 -0.262 0.000 1.902 185 A HA -0.260 4.060 4.320 0.000 0.000 0.217 185 A C 1.793 179.089 177.584 -0.480 0.000 1.181 185 A CA 1.827 53.592 52.037 -0.453 0.000 0.623 185 A CB -0.785 17.812 19.000 -0.673 0.000 0.818 185 A HN 0.445 nan 8.150 nan 0.000 0.443 186 N N 0.059 118.551 118.700 -0.346 0.000 2.084 186 N HA -0.173 4.567 4.740 0.000 0.000 0.190 186 N C 1.111 176.638 175.510 0.028 0.000 1.030 186 N CA 1.909 54.922 53.050 -0.062 0.000 0.849 186 N CB -0.263 38.281 38.487 0.095 0.000 1.012 186 N HN 0.368 nan 8.380 nan 0.000 0.423 187 D N -0.535 119.902 120.400 0.063 0.000 2.178 187 D HA -0.131 4.509 4.640 0.000 0.000 0.201 187 D C 1.469 177.900 176.300 0.217 0.000 0.980 187 D CA 0.485 54.565 54.000 0.134 0.000 0.842 187 D CB -0.408 40.493 40.800 0.170 0.000 0.948 187 D HN 0.285 nan 8.370 nan 0.000 0.472 188 F N 1.537 121.479 119.950 -0.013 0.000 2.134 188 F HA -0.153 4.375 4.527 0.000 0.000 0.299 188 F C 2.156 177.917 175.800 -0.064 0.000 1.097 188 F CA 0.512 58.495 58.000 -0.028 0.000 1.264 188 F CB -0.658 38.141 39.000 -0.335 0.000 1.001 188 F HN -0.201 nan 8.300 nan 0.000 0.479 189 V N 0.785 120.718 119.914 0.031 0.000 2.295 189 V HA -0.311 3.809 4.120 0.000 0.000 0.246 189 V C 2.642 178.744 176.094 0.012 0.000 1.049 189 V CA 1.857 64.127 62.300 -0.049 0.000 1.024 189 V CB -0.780 31.050 31.823 0.012 0.000 0.648 189 V HN 0.296 nan 8.190 nan 0.000 0.447 190 L N -0.841 120.417 121.223 0.058 0.000 2.083 190 L HA -0.172 4.168 4.340 0.000 0.000 0.209 190 L C 2.435 179.336 176.870 0.051 0.000 1.083 190 L CA 1.088 55.962 54.840 0.056 0.000 0.752 190 L CB -0.608 41.490 42.059 0.064 0.000 0.899 190 L HN 0.346 nan 8.230 nan 0.000 0.433 191 L N -0.017 121.247 121.223 0.069 0.000 2.027 191 L HA -0.180 4.161 4.340 0.000 0.000 0.206 191 L C 2.340 179.219 176.870 0.014 0.000 1.074 191 L CA 1.689 56.536 54.840 0.011 0.000 0.745 191 L CB -0.405 41.646 42.059 -0.012 0.000 0.898 191 L HN 0.078 nan 8.230 nan 0.000 0.433 192 L N -0.387 120.850 121.223 0.023 0.000 2.042 192 L HA -0.261 4.079 4.340 0.000 0.000 0.210 192 L C 2.671 179.542 176.870 0.002 0.000 1.076 192 L CA 1.824 56.650 54.840 -0.023 0.000 0.749 192 L CB -0.652 41.313 42.059 -0.158 0.000 0.893 192 L HN 0.344 nan 8.230 nan 0.000 0.432 193 K N 0.144 120.549 120.400 0.008 0.000 2.057 193 K HA -0.251 4.069 4.320 0.000 0.000 0.207 193 K C 2.079 178.709 176.600 0.050 0.000 1.049 193 K CA 1.558 57.861 56.287 0.027 0.000 0.931 193 K CB 0.066 32.583 32.500 0.030 0.000 0.714 193 K HN 0.035 nan 8.250 nan 0.000 0.440 194 E N 0.203 120.437 120.200 0.057 0.000 2.110 194 E HA -0.125 4.225 4.350 0.000 0.000 0.193 194 E C 1.781 178.443 176.600 0.103 0.000 0.988 194 E CA 1.073 57.520 56.400 0.078 0.000 0.804 194 E CB -0.026 29.722 29.700 0.079 0.000 0.745 194 E HN 0.149 nan 8.360 nan 0.000 0.458 195 V N 0.286 120.268 119.914 0.113 0.000 2.379 195 V HA -0.193 3.927 4.120 0.000 0.000 0.245 195 V C 2.397 178.556 176.094 0.108 0.000 1.044 195 V CA 1.783 64.169 62.300 0.144 0.000 1.036 195 V CB -0.479 31.452 31.823 0.180 0.000 0.664 195 V HN 0.151 nan 8.190 nan 0.000 0.453 196 R N 0.795 121.344 120.500 0.081 0.000 2.083 196 R HA -0.163 4.177 4.340 0.000 0.000 0.237 196 R C 2.296 178.653 176.300 0.096 0.000 1.137 196 R CA 2.534 58.681 56.100 0.079 0.000 0.951 196 R CB -1.275 29.061 30.300 0.061 0.000 0.851 196 R HN 0.509 nan 8.270 nan 0.000 0.434 197 T N 0.158 114.766 114.554 0.089 0.000 2.746 197 T HA -0.102 4.248 4.350 0.000 0.000 0.267 197 T C 1.754 176.518 174.700 0.108 0.000 1.039 197 T CA 1.543 63.697 62.100 0.091 0.000 1.142 197 T CB -0.500 68.415 68.868 0.077 0.000 0.866 197 T HN 0.448 nan 8.240 nan 0.000 0.444 198 A N 1.031 123.919 122.820 0.112 0.000 1.930 198 A HA 0.056 4.376 4.320 0.000 0.000 0.217 198 A C 2.300 179.981 177.584 0.160 0.000 1.175 198 A CA 1.074 53.185 52.037 0.124 0.000 0.627 198 A CB -0.789 18.278 19.000 0.111 0.000 0.815 198 A HN 0.466 nan 8.150 nan 0.000 0.443 199 L N -0.449 120.869 121.223 0.157 0.000 2.046 199 L HA -0.196 4.144 4.340 0.000 0.000 0.208 199 L C 2.068 179.113 176.870 0.292 0.000 1.077 199 L CA 1.458 56.430 54.840 0.219 0.000 0.747 199 L CB -0.631 41.539 42.059 0.184 0.000 0.896 199 L HN 0.313 nan 8.230 nan 0.000 0.432 200 D N -0.532 119.989 120.400 0.201 0.000 2.117 200 D HA -0.133 4.507 4.640 0.000 0.000 0.197 200 D C 2.397 178.789 176.300 0.152 0.000 0.987 200 D CA 1.312 55.416 54.000 0.174 0.000 0.829 200 D CB -0.036 40.842 40.800 0.131 0.000 0.961 200 D HN 0.157 nan 8.370 nan 0.000 0.460 201 S N -0.055 115.732 115.700 0.144 0.000 2.368 201 S HA -0.172 4.298 4.470 0.000 0.000 0.224 201 S C 1.848 176.520 174.600 0.120 0.000 1.029 201 S CA 0.583 58.851 58.200 0.113 0.000 0.988 201 S CB -0.398 62.866 63.200 0.107 0.000 0.838 201 S HN 0.351 nan 8.310 nan 0.000 0.462 202 Y N 2.224 122.578 120.300 0.090 0.000 2.165 202 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 202 Y C 2.725 178.709 175.900 0.141 0.000 1.155 202 Y CA 1.561 59.712 58.100 0.085 0.000 1.164 202 Y CB -0.836 37.650 38.460 0.043 0.000 0.978 202 Y HN 0.252 nan 8.280 nan 0.000 0.513 203 S N 0.002 115.746 115.700 0.073 0.000 2.368 203 S HA -0.167 4.303 4.470 0.000 0.000 0.224 203 S C 2.270 176.825 174.600 -0.074 0.000 1.029 203 S CA 1.232 59.466 58.200 0.057 0.000 0.988 203 S CB -0.878 62.459 63.200 0.229 0.000 0.838 203 S HN 0.647 nan 8.310 nan 0.000 0.462 204 A N 0.813 123.618 122.820 -0.025 0.000 1.972 204 A HA 0.221 4.541 4.320 0.000 0.000 0.219 204 A C 2.318 179.861 177.584 -0.069 0.000 1.169 204 A CA 1.828 53.847 52.037 -0.031 0.000 0.635 204 A CB -0.997 18.005 19.000 0.004 0.000 0.810 204 A HN 0.747 nan 8.150 nan 0.000 0.446 205 A N -0.758 121.996 122.820 -0.111 0.000 1.997 205 A HA 0.091 4.411 4.320 0.000 0.000 0.212 205 A C 1.436 178.910 177.584 -0.183 0.000 1.178 205 A CA 1.289 53.255 52.037 -0.118 0.000 0.698 205 A CB -0.127 18.824 19.000 -0.082 0.000 0.842 205 A HN 0.583 nan 8.150 nan 0.000 0.458 206 N N -1.756 116.732 118.700 -0.354 0.000 2.143 206 N HA 0.406 5.146 4.740 0.000 0.000 0.222 206 N C 0.229 175.563 175.510 -0.294 0.000 1.264 206 N CA 0.647 53.482 53.050 -0.360 0.000 0.897 206 N CB 1.195 39.375 38.487 -0.512 0.000 1.092 206 N HN 0.330 nan 8.380 nan 0.000 0.516 207 A N 0.092 122.774 122.820 -0.231 0.000 2.592 207 A HA 0.601 4.921 4.320 0.000 0.000 0.290 207 A C 1.178 178.699 177.584 -0.104 0.000 0.998 207 A CA 0.053 52.022 52.037 -0.114 0.000 0.983 207 A CB -0.368 18.656 19.000 0.041 0.000 1.240 207 A HN 0.132 nan 8.150 nan 0.000 0.535 208 G N -0.565 108.178 108.800 -0.094 0.000 2.296 208 G HA2 0.097 4.057 3.960 0.000 0.000 0.282 208 G HA3 0.097 4.057 3.960 0.000 0.000 0.282 208 G C 1.607 176.466 174.900 -0.067 0.000 1.014 208 G CA 1.213 46.270 45.100 -0.071 0.000 0.812 208 G HN 2.242 nan 8.290 nan 0.000 0.508 209 G N -1.706 107.053 108.800 -0.068 0.000 2.176 209 G HA2 -0.108 3.853 3.960 0.000 0.000 0.253 209 G HA3 -0.108 3.853 3.960 0.000 0.000 0.253 209 G C 0.445 175.289 174.900 -0.093 0.000 0.979 209 G CA 1.106 46.176 45.100 -0.050 0.000 0.641 209 G HN 1.953 nan 8.290 nan 0.000 0.530 210 Q N 1.045 120.731 119.800 -0.190 0.000 2.310 210 Q HA 0.104 4.444 4.340 0.000 0.000 0.315 210 Q C 0.385 176.124 176.000 -0.434 0.000 1.081 210 Q CA 0.314 55.915 55.803 -0.337 0.000 0.981 210 Q CB 0.062 28.486 28.738 -0.524 0.000 1.184 210 Q HN 0.530 nan 8.270 nan 0.000 0.389 211 H N 5.587 124.446 119.070 -0.352 0.000 2.846 211 H HA 0.166 4.722 4.556 0.000 0.000 0.278 211 H C -0.981 174.201 175.328 -0.244 0.000 1.117 211 H CA -0.473 55.442 56.048 -0.222 0.000 1.406 211 H CB 0.009 29.728 29.762 -0.071 0.000 1.445 211 H HN 0.518 nan 8.280 nan 0.000 0.469 212 F N 4.609 124.407 119.950 -0.253 0.000 2.399 212 F HA 0.178 4.705 4.527 0.000 0.000 0.342 212 F C 0.438 176.027 175.800 -0.351 0.000 1.106 212 F CA -0.548 57.361 58.000 -0.151 0.000 1.196 212 F CB 0.718 39.724 39.000 0.010 0.000 1.163 212 F HN 0.351 nan 8.300 nan 0.000 0.547 213 L N 3.547 124.809 121.223 0.066 0.000 2.399 213 L HA 0.472 4.812 4.340 0.000 0.000 0.266 213 L C -0.762 176.089 176.870 -0.031 0.000 1.114 213 L CA -0.829 54.012 54.840 0.001 0.000 0.804 213 L CB 1.100 43.225 42.059 0.110 0.000 1.146 213 L HN 0.417 nan 8.230 nan 0.000 0.451 214 L N 2.130 123.296 121.223 -0.096 0.000 2.441 214 L HA 0.598 4.938 4.340 0.000 0.000 0.270 214 L C -0.242 176.463 176.870 -0.275 0.000 0.973 214 L CA 0.159 54.926 54.840 -0.122 0.000 0.842 214 L CB 1.767 43.788 42.059 -0.064 0.000 1.239 214 L HN 0.774 nan 8.230 nan 0.000 0.406 215 T N 1.806 116.165 114.554 -0.326 0.000 2.864 215 T HA 0.920 5.270 4.350 0.000 0.000 0.289 215 T C -0.564 173.971 174.700 -0.275 0.000 1.082 215 T CA -0.243 61.566 62.100 -0.484 0.000 1.009 215 T CB 1.734 70.134 68.868 -0.781 0.000 1.234 215 T HN 1.002 nan 8.240 nan 0.000 0.526 216 V N -2.158 117.596 119.914 -0.267 0.000 2.971 216 V HA 0.943 5.063 4.120 0.000 0.000 0.309 216 V C -0.211 175.940 176.094 0.096 0.000 1.130 216 V CA -1.358 60.900 62.300 -0.070 0.000 0.964 216 V CB 1.174 32.872 31.823 -0.209 0.000 1.029 216 V HN 1.488 nan 8.190 nan 0.000 0.427 217 A N 2.550 125.510 122.820 0.234 0.000 2.320 217 A HA 0.794 5.114 4.320 0.000 0.000 0.287 217 A C 0.355 178.114 177.584 0.292 0.000 1.181 217 A CA -0.191 52.029 52.037 0.306 0.000 0.831 217 A CB 0.156 19.363 19.000 0.344 0.000 1.102 217 A HN 1.169 nan 8.150 nan 0.000 0.513 218 S N 4.219 120.105 115.700 0.311 0.000 2.501 218 S HA 0.682 5.152 4.470 0.000 0.000 0.301 218 S C -2.672 172.134 174.600 0.344 0.000 1.096 218 S CA -1.142 57.298 58.200 0.400 0.000 1.063 218 S CB 1.527 64.999 63.200 0.454 0.000 1.042 218 S HN 0.703 nan 8.310 nan 0.000 0.494 219 P HA 0.298 nan 4.420 nan 0.000 0.274 219 P C -0.285 177.134 177.300 0.199 0.000 1.231 219 P CA -0.394 62.854 63.100 0.246 0.000 0.790 219 P CB 1.075 32.810 31.700 0.058 0.000 0.951 220 A N 2.341 125.207 122.820 0.076 0.000 2.252 220 A HA 0.326 4.646 4.320 0.000 0.000 0.213 220 A C 1.301 178.857 177.584 -0.048 0.000 1.188 220 A CA 0.368 52.452 52.037 0.079 0.000 0.863 220 A CB -0.603 18.491 19.000 0.158 0.000 0.893 220 A HN 0.621 nan 8.150 nan 0.000 0.495 221 G N 0.857 109.563 108.800 -0.157 0.000 2.358 221 G HA2 0.415 4.375 3.960 0.000 0.000 0.273 221 G HA3 0.415 4.375 3.960 0.000 0.000 0.273 221 G C -1.441 173.436 174.900 -0.039 0.000 1.215 221 G CA -0.806 44.235 45.100 -0.099 0.000 0.910 221 G HN 0.060 nan 8.290 nan 0.000 0.467 222 P HA -0.164 nan 4.420 nan 0.000 0.216 222 P C 1.306 178.565 177.300 -0.068 0.000 1.157 222 P CA 1.162 64.239 63.100 -0.037 0.000 0.880 222 P CB 0.338 32.027 31.700 -0.019 0.000 0.791 223 D N -0.926 119.448 120.400 -0.042 0.000 2.144 223 D HA -0.139 4.502 4.640 0.000 0.000 0.199 223 D C 1.798 178.039 176.300 -0.099 0.000 0.984 223 D CA 1.076 55.041 54.000 -0.058 0.000 0.834 223 D CB -0.303 40.478 40.800 -0.032 0.000 0.955 223 D HN 0.195 nan 8.370 nan 0.000 0.465 224 K N 0.648 120.954 120.400 -0.157 0.000 2.062 224 K HA 0.002 4.322 4.320 0.000 0.000 0.205 224 K C 2.420 178.932 176.600 -0.146 0.000 1.051 224 K CA 0.258 56.418 56.287 -0.212 0.000 0.941 224 K CB -0.396 31.833 32.500 -0.451 0.000 0.719 224 K HN 0.273 nan 8.250 nan 0.000 0.440 225 I N 1.507 121.981 120.570 -0.161 0.000 2.208 225 I HA -0.278 3.892 4.170 0.000 0.000 0.245 225 I C 2.111 178.119 176.117 -0.182 0.000 1.097 225 I CA 1.378 62.545 61.300 -0.222 0.000 1.363 225 I CB -0.246 37.532 38.000 -0.369 0.000 1.051 225 I HN 0.143 nan 8.210 nan 0.000 0.413 226 K N 0.232 120.549 120.400 -0.138 0.000 2.280 226 K HA -0.097 4.223 4.320 0.000 0.000 0.202 226 K C 1.948 178.520 176.600 -0.047 0.000 1.047 226 K CA 0.878 57.109 56.287 -0.093 0.000 0.942 226 K CB -0.044 32.411 32.500 -0.074 0.000 0.739 226 K HN 0.207 nan 8.250 nan 0.000 0.457 227 V N 1.803 121.687 119.914 -0.050 0.000 2.453 227 V HA -0.103 4.017 4.120 0.000 0.000 0.247 227 V C 1.234 177.326 176.094 -0.004 0.000 1.048 227 V CA 0.840 63.123 62.300 -0.028 0.000 1.049 227 V CB -0.362 31.423 31.823 -0.063 0.000 0.672 227 V HN 0.207 nan 8.190 nan 0.000 0.457 228 L N 0.352 121.567 121.223 -0.014 0.000 2.483 228 L HA 0.113 4.453 4.340 0.000 0.000 0.276 228 L C 0.346 177.313 176.870 0.161 0.000 1.213 228 L CA 0.248 55.101 54.840 0.022 0.000 0.843 228 L CB -0.204 41.899 42.059 0.074 0.000 1.107 228 L HN 0.327 nan 8.230 nan 0.000 0.487 229 H N 3.781 122.853 119.070 0.004 0.000 2.788 229 H HA 0.158 4.714 4.556 0.000 0.000 0.254 229 H C 0.852 176.213 175.328 0.054 0.000 1.541 229 H CA -0.598 55.455 56.048 0.007 0.000 1.295 229 H CB 0.580 30.341 29.762 -0.003 0.000 1.592 229 H HN 0.591 nan 8.280 nan 0.000 0.545 230 L N 1.325 122.651 121.223 0.172 0.000 1.990 230 L HA -0.273 4.067 4.340 0.000 0.000 0.213 230 L C 2.568 179.575 176.870 0.229 0.000 1.072 230 L CA 1.460 56.417 54.840 0.196 0.000 0.755 230 L CB -0.289 41.769 42.059 -0.001 0.000 0.889 230 L HN 0.362 nan 8.230 nan 0.000 0.432 231 K N 0.251 120.725 120.400 0.122 0.000 2.057 231 K HA -0.167 4.154 4.320 0.000 0.000 0.206 231 K C 1.682 178.352 176.600 0.116 0.000 1.050 231 K CA 1.571 57.923 56.287 0.109 0.000 0.935 231 K CB -0.298 32.231 32.500 0.049 0.000 0.715 231 K HN 0.203 nan 8.250 nan 0.000 0.439 232 D N -0.102 120.359 120.400 0.101 0.000 2.144 232 D HA -0.141 4.499 4.640 0.000 0.000 0.199 232 D C 1.885 178.216 176.300 0.051 0.000 0.984 232 D CA 1.281 55.327 54.000 0.076 0.000 0.834 232 D CB -0.055 40.800 40.800 0.092 0.000 0.955 232 D HN 0.298 nan 8.370 nan 0.000 0.465 233 M N 0.103 119.741 119.600 0.063 0.000 2.099 233 M HA -0.147 4.333 4.480 0.000 0.000 0.262 233 M C 1.873 178.159 176.300 -0.023 0.000 1.067 233 M CA 1.210 56.462 55.300 -0.081 0.000 1.124 233 M CB -0.148 32.369 32.600 -0.138 0.000 1.353 233 M HN -0.146 nan 8.290 nan 0.000 0.410 234 D N 0.158 120.720 120.400 0.270 0.000 2.158 234 D HA -0.255 4.385 4.640 0.000 0.000 0.197 234 D C 1.959 178.344 176.300 0.141 0.000 0.995 234 D CA 1.327 55.530 54.000 0.339 0.000 0.846 234 D CB -0.042 41.026 40.800 0.447 0.000 0.941 234 D HN 0.367 nan 8.370 nan 0.000 0.456 235 Q N -0.902 118.954 119.800 0.093 0.000 2.291 235 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 235 Q C 1.190 177.210 176.000 0.032 0.000 0.976 235 Q CA 1.002 56.841 55.803 0.059 0.000 0.875 235 Q CB 0.155 28.922 28.738 0.048 0.000 0.927 235 Q HN 0.296 nan 8.270 nan 0.000 0.450 236 Q N -0.577 119.217 119.800 -0.011 0.000 2.319 236 Q HA 0.248 4.588 4.340 0.000 0.000 0.209 236 Q C -0.063 175.897 176.000 -0.066 0.000 0.884 236 Q CA 0.199 55.982 55.803 -0.033 0.000 0.938 236 Q CB 0.844 29.538 28.738 -0.073 0.000 1.098 236 Q HN 0.323 nan 8.270 nan 0.000 0.517 237 L N 0.521 121.683 121.223 -0.102 0.000 2.334 237 L HA 0.320 4.660 4.340 0.000 0.000 0.272 237 L C 0.928 177.775 176.870 -0.037 0.000 1.020 237 L CA -0.518 54.216 54.840 -0.176 0.000 0.812 237 L CB 1.294 43.077 42.059 -0.461 0.000 1.264 237 L HN -0.131 nan 8.230 nan 0.000 0.439 238 D N 1.215 121.582 120.400 -0.055 0.000 2.216 238 D HA 0.086 4.726 4.640 0.000 0.000 0.208 238 D C -0.300 176.167 176.300 0.277 0.000 0.960 238 D CA 1.363 55.438 54.000 0.124 0.000 0.861 238 D CB 0.624 41.516 40.800 0.154 0.000 0.985 238 D HN 0.337 nan 8.370 nan 0.000 0.493 239 F N -2.308 117.632 119.950 -0.017 0.000 2.807 239 F HA 0.484 5.011 4.527 0.000 0.000 0.316 239 F C -2.228 173.570 175.800 -0.003 0.000 1.162 239 F CA -1.668 56.371 58.000 0.065 0.000 0.910 239 F CB 0.439 39.456 39.000 0.029 0.000 1.314 239 F HN -0.342 nan 8.300 nan 0.000 0.454 240 W N 1.665 123.081 121.300 0.194 0.000 2.532 240 W HA 0.540 5.200 4.660 0.000 0.000 0.321 240 W C -0.757 175.831 176.519 0.115 0.000 1.037 240 W CA -0.679 56.700 57.345 0.057 0.000 1.220 240 W CB 1.519 30.928 29.460 -0.086 0.000 1.361 240 W HN 0.318 nan 8.180 nan 0.000 0.468 241 N N 3.848 122.744 118.700 0.327 0.000 2.589 241 N HA 0.165 4.905 4.740 0.000 0.000 0.232 241 N C -0.988 174.644 175.510 0.203 0.000 1.015 241 N CA -0.543 52.675 53.050 0.280 0.000 0.931 241 N CB 1.257 39.947 38.487 0.339 0.000 1.150 241 N HN 0.362 nan 8.380 nan 0.000 0.512 242 L N 2.756 124.031 121.223 0.086 0.000 2.433 242 L HA 0.196 4.537 4.340 0.000 0.000 0.275 242 L C 0.427 177.259 176.870 -0.064 0.000 1.128 242 L CA 0.348 55.189 54.840 0.002 0.000 0.875 242 L CB 0.209 42.217 42.059 -0.084 0.000 1.171 242 L HN 0.418 nan 8.230 nan 0.000 0.463 243 M N 6.444 125.968 119.600 -0.127 0.000 3.213 243 M HA 0.227 4.707 4.480 0.000 0.000 0.275 243 M C 0.644 176.553 176.300 -0.653 0.000 1.424 243 M CA -0.050 54.895 55.300 -0.593 0.000 1.561 243 M CB 0.153 32.520 32.600 -0.388 0.000 1.109 243 M HN 0.789 nan 8.290 nan 0.000 0.552 244 A N 3.540 126.050 122.820 -0.518 0.000 3.118 244 A HA 0.408 4.728 4.320 0.000 0.000 0.256 244 A C -0.757 176.531 177.584 -0.492 0.000 1.667 244 A CA -0.207 51.689 52.037 -0.236 0.000 1.338 244 A CB -0.885 18.093 19.000 -0.035 0.000 1.127 244 A HN 0.735 nan 8.150 nan 0.000 0.634 245 Y N -4.561 115.514 120.300 -0.374 0.000 2.764 245 Y HA 0.550 5.100 4.550 0.000 0.000 0.331 245 Y C -0.275 175.497 175.900 -0.213 0.000 1.280 245 Y CA -1.922 55.919 58.100 -0.431 0.000 1.065 245 Y CB 0.163 38.557 38.460 -0.109 0.000 1.319 245 Y HN 0.180 nan 8.280 nan 0.000 0.453 246 D N -0.632 119.935 120.400 0.279 0.000 2.870 246 D HA -0.203 4.437 4.640 0.000 0.000 0.228 246 D C 0.263 176.827 176.300 0.440 0.000 1.147 246 D CA 1.074 55.299 54.000 0.375 0.000 0.757 246 D CB -1.276 39.717 40.800 0.322 0.000 1.091 246 D HN 0.643 nan 8.370 nan 0.000 0.429 247 Y N -0.806 119.657 120.300 0.270 0.000 2.509 247 Y HA 0.327 4.877 4.550 0.000 0.000 0.293 247 Y C 1.617 177.813 175.900 0.494 0.000 1.133 247 Y CA 0.628 58.884 58.100 0.260 0.000 1.283 247 Y CB 0.146 38.794 38.460 0.313 0.000 1.001 247 Y HN 0.247 nan 8.280 nan 0.000 0.555 248 A N -1.422 121.748 122.820 0.584 0.000 2.572 248 A HA 0.821 5.141 4.320 0.000 0.000 0.295 248 A C 0.135 177.724 177.584 0.008 0.000 1.072 248 A CA 0.043 52.288 52.037 0.348 0.000 0.691 248 A CB 1.263 20.437 19.000 0.290 0.000 1.291 248 A HN 0.261 nan 8.150 nan 0.000 0.404 249 G N -0.722 107.709 108.800 -0.614 0.000 2.364 249 G HA2 0.523 4.483 3.960 0.000 0.000 0.286 249 G HA3 0.523 4.483 3.960 0.000 0.000 0.286 249 G C 0.858 175.295 174.900 -0.772 0.000 1.241 249 G CA 0.813 45.384 45.100 -0.882 0.000 0.887 249 G HN 1.793 nan 8.290 nan 0.000 0.484 250 S N -0.392 114.988 115.700 -0.534 0.000 2.442 250 S HA -0.084 4.387 4.470 0.000 0.000 0.236 250 S C 2.015 176.628 174.600 0.021 0.000 1.007 250 S CA 2.231 60.382 58.200 -0.083 0.000 0.965 250 S CB -0.641 62.565 63.200 0.009 0.000 0.773 250 S HN 1.108 nan 8.310 nan 0.000 0.504 251 F N 1.700 121.753 119.950 0.172 0.000 2.780 251 F HA 0.467 4.994 4.527 0.000 0.000 0.299 251 F C 0.571 176.497 175.800 0.210 0.000 1.146 251 F CA -0.903 57.193 58.000 0.160 0.000 1.428 251 F CB -1.009 38.055 39.000 0.107 0.000 1.115 251 F HN -0.036 nan 8.300 nan 0.000 0.583 252 S N 0.188 115.914 115.700 0.044 0.000 2.585 252 S HA 0.218 4.688 4.470 0.000 0.000 0.277 252 S C 1.123 175.888 174.600 0.275 0.000 1.241 252 S CA -0.396 57.920 58.200 0.193 0.000 1.041 252 S CB 1.706 64.957 63.200 0.084 0.000 0.987 252 S HN 0.223 nan 8.310 nan 0.000 0.512 253 S N 1.067 116.885 115.700 0.197 0.000 2.406 253 S HA 0.131 4.601 4.470 0.000 0.000 0.228 253 S C 0.468 175.177 174.600 0.181 0.000 1.020 253 S CA 0.774 59.060 58.200 0.144 0.000 0.965 253 S CB -0.246 63.001 63.200 0.077 0.000 0.798 253 S HN 0.474 nan 8.310 nan 0.000 0.488 254 L N 0.435 121.759 121.223 0.168 0.000 2.327 254 L HA 0.437 4.777 4.340 0.000 0.000 0.258 254 L C 0.114 176.869 176.870 -0.192 0.000 1.024 254 L CA -0.950 53.950 54.840 0.101 0.000 0.825 254 L CB 1.845 43.883 42.059 -0.036 0.000 1.386 254 L HN 0.038 nan 8.230 nan 0.000 0.417 255 S N -0.279 115.132 115.700 -0.482 0.000 2.579 255 S HA 0.719 5.189 4.470 0.000 0.000 0.275 255 S C -0.028 173.950 174.600 -1.037 0.000 1.345 255 S CA 0.172 57.479 58.200 -1.488 0.000 1.031 255 S CB 1.310 63.817 63.200 -1.155 0.000 0.892 255 S HN 0.948 nan 8.310 nan 0.000 0.529 256 G N 0.437 108.533 108.800 -1.174 0.000 2.495 256 G HA2 0.427 4.387 3.960 0.000 0.000 0.294 256 G HA3 0.427 4.387 3.960 0.000 0.000 0.294 256 G C -1.695 172.975 174.900 -0.384 0.000 1.397 256 G CA -0.966 43.766 45.100 -0.614 0.000 0.790 256 G HN 0.786 nan 8.290 nan 0.000 0.486 257 H N 0.429 119.479 119.070 -0.033 0.000 2.610 257 H HA 0.181 4.737 4.556 0.000 0.000 0.336 257 H C 1.004 176.448 175.328 0.194 0.000 1.087 257 H CA 0.532 56.622 56.048 0.069 0.000 1.405 257 H CB 1.948 31.747 29.762 0.062 0.000 1.460 257 H HN 0.721 nan 8.280 nan 0.000 0.538 258 Q N 1.594 121.562 119.800 0.280 0.000 2.408 258 Q HA 0.301 4.641 4.340 0.000 0.000 0.205 258 Q C 0.571 176.485 176.000 -0.144 0.000 0.919 258 Q CA 0.650 56.575 55.803 0.203 0.000 0.932 258 Q CB 0.865 29.717 28.738 0.190 0.000 1.058 258 Q HN 0.512 nan 8.270 nan 0.000 0.517 259 A N 1.469 124.222 122.820 -0.111 0.000 2.504 259 A HA 0.141 4.461 4.320 0.000 0.000 0.263 259 A C -0.576 176.964 177.584 -0.074 0.000 0.885 259 A CA -0.714 51.106 52.037 -0.361 0.000 1.086 259 A CB -0.242 18.638 19.000 -0.199 0.000 1.203 259 A HN 0.443 nan 8.150 nan 0.000 0.496 260 N N 0.416 119.196 118.700 0.133 0.000 2.441 260 N HA 0.107 4.847 4.740 0.000 0.000 0.251 260 N C 0.854 176.392 175.510 0.047 0.000 1.242 260 N CA 0.226 53.315 53.050 0.066 0.000 0.898 260 N CB 1.396 39.932 38.487 0.080 0.000 1.100 260 N HN -0.059 nan 8.380 nan 0.000 0.443 261 V N 0.991 120.785 119.914 -0.198 0.000 2.488 261 V HA -0.057 4.063 4.120 0.000 0.000 0.246 261 V C -0.063 175.721 176.094 -0.516 0.000 1.046 261 V CA 1.283 63.272 62.300 -0.518 0.000 1.053 261 V CB -0.737 30.445 31.823 -1.068 0.000 0.679 261 V HN 0.601 nan 8.190 nan 0.000 0.458 262 Y N -0.604 119.652 120.300 -0.074 0.000 2.562 262 Y HA 0.380 4.930 4.550 0.000 0.000 0.343 262 Y C 0.402 176.296 175.900 -0.010 0.000 1.025 262 Y CA -1.721 56.358 58.100 -0.035 0.000 1.082 262 Y CB 0.559 38.991 38.460 -0.046 0.000 1.264 262 Y HN -0.038 nan 8.280 nan 0.000 0.478 263 N N 1.462 120.270 118.700 0.181 0.000 2.518 263 N HA -0.073 4.667 4.740 0.000 0.000 0.266 263 N C -1.222 174.332 175.510 0.075 0.000 1.196 263 N CA 0.004 53.108 53.050 0.090 0.000 0.947 263 N CB 0.674 39.190 38.487 0.048 0.000 1.098 263 N HN 0.704 nan 8.380 nan 0.000 0.450 264 D N 1.913 122.346 120.400 0.055 0.000 2.428 264 D HA 0.062 4.702 4.640 0.000 0.000 0.221 264 D C 1.234 177.542 176.300 0.014 0.000 1.123 264 D CA -0.321 53.702 54.000 0.038 0.000 0.869 264 D CB 0.875 41.708 40.800 0.055 0.000 1.032 264 D HN 0.653 nan 8.370 nan 0.000 0.506 265 T N -0.259 114.295 114.554 0.000 0.000 2.929 265 T HA -0.177 4.173 4.350 0.000 0.000 0.271 265 T C 1.676 176.369 174.700 -0.012 0.000 1.085 265 T CA 1.280 63.374 62.100 -0.011 0.000 1.125 265 T CB -0.106 68.751 68.868 -0.019 0.000 0.874 265 T HN 0.265 nan 8.240 nan 0.000 0.494 266 S N 0.609 116.305 115.700 -0.008 0.000 2.528 266 S HA 0.143 4.613 4.470 0.000 0.000 0.219 266 S C 0.894 175.486 174.600 -0.014 0.000 0.985 266 S CA -0.038 58.155 58.200 -0.010 0.000 0.914 266 S CB -0.255 62.941 63.200 -0.006 0.000 0.776 266 S HN 0.482 nan 8.310 nan 0.000 0.526 267 N N 1.003 119.697 118.700 -0.010 0.000 2.805 267 N HA 0.256 4.996 4.740 0.000 0.000 0.216 267 N C -2.524 172.975 175.510 -0.019 0.000 1.447 267 N CA -1.430 51.607 53.050 -0.022 0.000 0.785 267 N CB 1.201 39.673 38.487 -0.025 0.000 1.458 267 N HN 0.017 nan 8.380 nan 0.000 0.547 268 P HA -0.121 nan 4.420 nan 0.000 0.219 268 P C 1.498 178.771 177.300 -0.046 0.000 1.146 268 P CA 0.678 63.761 63.100 -0.028 0.000 0.808 268 P CB 0.645 32.324 31.700 -0.035 0.000 0.779 269 L N 0.336 121.524 121.223 -0.059 0.000 2.275 269 L HA -0.103 4.237 4.340 0.000 0.000 0.215 269 L C 2.617 179.427 176.870 -0.099 0.000 1.119 269 L CA 1.745 56.539 54.840 -0.076 0.000 0.790 269 L CB -0.873 41.139 42.059 -0.077 0.000 0.919 269 L HN 0.140 nan 8.230 nan 0.000 0.443 270 S N -2.094 113.545 115.700 -0.101 0.000 2.527 270 S HA -0.040 4.430 4.470 0.000 0.000 0.222 270 S C 1.115 175.698 174.600 -0.028 0.000 0.985 270 S CA 0.430 58.531 58.200 -0.164 0.000 0.921 270 S CB -0.389 62.687 63.200 -0.207 0.000 0.772 270 S HN 0.434 nan 8.310 nan 0.000 0.529 271 T N -0.306 114.269 114.554 0.036 0.000 3.390 271 T HA 0.455 4.805 4.350 0.000 0.000 0.351 271 T C -1.948 172.751 174.700 -0.002 0.000 1.759 271 T CA -1.554 60.605 62.100 0.099 0.000 1.561 271 T CB 1.265 70.206 68.868 0.121 0.000 1.011 271 T HN 0.033 nan 8.240 nan 0.000 0.689 272 P HA 0.053 nan 4.420 nan 0.000 0.222 272 P C -0.296 176.617 177.300 -0.646 0.000 1.147 272 P CA 0.596 63.539 63.100 -0.262 0.000 0.790 272 P CB -0.003 31.624 31.700 -0.121 0.000 0.780 273 F N -0.240 119.636 119.950 -0.123 0.000 2.664 273 F HA 0.428 4.955 4.527 0.000 0.000 0.317 273 F C 0.062 175.661 175.800 -0.336 0.000 1.108 273 F CA -0.882 56.900 58.000 -0.364 0.000 0.957 273 F CB 1.427 39.927 39.000 -0.834 0.000 1.365 273 F HN -0.182 nan 8.300 nan 0.000 0.475 274 N N -2.689 115.917 118.700 -0.157 0.000 2.446 274 N HA 0.304 5.044 4.740 0.000 0.000 0.272 274 N C -0.749 174.763 175.510 0.002 0.000 1.127 274 N CA -0.671 52.373 53.050 -0.010 0.000 0.896 274 N CB 1.662 40.175 38.487 0.043 0.000 1.658 274 N HN 0.372 nan 8.380 nan 0.000 0.483 275 T N -0.021 114.598 114.554 0.109 0.000 2.788 275 T HA -0.203 4.147 4.350 0.000 0.000 0.268 275 T C 1.453 176.210 174.700 0.095 0.000 1.044 275 T CA 1.741 63.917 62.100 0.127 0.000 1.139 275 T CB -0.290 68.637 68.868 0.098 0.000 0.867 275 T HN 0.645 nan 8.240 nan 0.000 0.454 276 Q N 1.208 121.032 119.800 0.040 0.000 2.061 276 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 276 Q C 2.308 178.381 176.000 0.122 0.000 0.984 276 Q CA 2.081 57.964 55.803 0.135 0.000 0.846 276 Q CB -1.011 27.845 28.738 0.196 0.000 0.902 276 Q HN 0.424 nan 8.270 nan 0.000 0.421 277 T N 0.309 114.914 114.554 0.085 0.000 2.720 277 T HA -0.188 4.162 4.350 0.000 0.000 0.268 277 T C 1.663 176.392 174.700 0.049 0.000 1.037 277 T CA 1.487 63.619 62.100 0.053 0.000 1.144 277 T CB -0.621 68.260 68.868 0.021 0.000 0.864 277 T HN 0.498 nan 8.240 nan 0.000 0.444 278 A N 1.109 123.975 122.820 0.077 0.000 1.873 278 A HA 0.044 4.364 4.320 0.000 0.000 0.215 278 A C 2.296 180.004 177.584 0.206 0.000 1.186 278 A CA 1.117 53.226 52.037 0.119 0.000 0.616 278 A CB -0.806 18.307 19.000 0.189 0.000 0.823 278 A HN 0.480 nan 8.150 nan 0.000 0.442 279 L N -0.375 120.958 121.223 0.182 0.000 2.131 279 L HA -0.193 4.147 4.340 0.000 0.000 0.210 279 L C 1.940 178.870 176.870 0.099 0.000 1.092 279 L CA 1.274 56.206 54.840 0.152 0.000 0.759 279 L CB -0.669 41.449 42.059 0.098 0.000 0.903 279 L HN 0.337 nan 8.230 nan 0.000 0.435 280 D N 0.192 120.635 120.400 0.072 0.000 2.117 280 D HA -0.148 4.492 4.640 0.000 0.000 0.197 280 D C 2.392 178.688 176.300 -0.007 0.000 0.987 280 D CA 1.144 55.164 54.000 0.032 0.000 0.829 280 D CB -0.161 40.658 40.800 0.031 0.000 0.961 280 D HN 0.265 nan 8.370 nan 0.000 0.460 281 L N -0.360 120.839 121.223 -0.040 0.000 2.017 281 L HA -0.197 4.143 4.340 0.000 0.000 0.208 281 L C 2.477 179.236 176.870 -0.186 0.000 1.073 281 L CA 1.043 55.801 54.840 -0.137 0.000 0.745 281 L CB -0.480 41.445 42.059 -0.224 0.000 0.894 281 L HN 0.040 nan 8.230 nan 0.000 0.432 282 Y N 0.137 120.352 120.300 -0.141 0.000 2.145 282 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 282 Y C 2.827 178.604 175.900 -0.204 0.000 1.145 282 Y CA 1.426 59.384 58.100 -0.237 0.000 1.148 282 Y CB -0.308 37.964 38.460 -0.314 0.000 0.981 282 Y HN 0.010 nan 8.280 nan 0.000 0.507 283 R N -0.483 120.031 120.500 0.023 0.000 2.075 283 R HA -0.099 4.241 4.340 0.000 0.000 0.232 283 R C 2.467 178.749 176.300 -0.029 0.000 1.126 283 R CA 1.108 57.196 56.100 -0.019 0.000 0.963 283 R CB -0.635 29.656 30.300 -0.014 0.000 0.858 283 R HN 0.291 nan 8.270 nan 0.000 0.435 284 A N 0.703 123.504 122.820 -0.032 0.000 2.015 284 A HA -0.049 4.271 4.320 0.000 0.000 0.219 284 A C 2.175 179.731 177.584 -0.048 0.000 1.163 284 A CA 1.523 53.538 52.037 -0.036 0.000 0.646 284 A CB -0.685 18.292 19.000 -0.038 0.000 0.806 284 A HN 0.464 nan 8.150 nan 0.000 0.448 285 G N -1.988 106.771 108.800 -0.068 0.000 2.848 285 G HA2 0.341 4.301 3.960 0.000 0.000 0.208 285 G HA3 0.341 4.301 3.960 0.000 0.000 0.208 285 G C 1.107 175.978 174.900 -0.048 0.000 1.152 285 G CA 0.578 45.633 45.100 -0.075 0.000 0.789 285 G HN 1.626 nan 8.290 nan 0.000 0.531 286 G N -1.501 107.275 108.800 -0.039 0.000 2.179 286 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 286 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 286 G C 0.108 174.997 174.900 -0.018 0.000 0.990 286 G CA -0.011 45.078 45.100 -0.019 0.000 0.646 286 G HN 0.683 nan 8.290 nan 0.000 0.517 287 V N 3.442 123.316 119.914 -0.066 0.000 2.385 287 V HA 0.447 4.567 4.120 0.000 0.000 0.269 287 V C -1.166 174.874 176.094 -0.089 0.000 1.043 287 V CA -1.378 60.851 62.300 -0.118 0.000 0.906 287 V CB 1.279 32.866 31.823 -0.394 0.000 0.995 287 V HN 0.269 nan 8.190 nan 0.000 0.467 288 P HA 0.149 nan 4.420 nan 0.000 0.271 288 P C 0.645 177.916 177.300 -0.049 0.000 1.216 288 P CA -0.114 62.969 63.100 -0.028 0.000 0.776 288 P CB 1.418 33.120 31.700 0.004 0.000 0.881 289 A N 4.411 127.200 122.820 -0.052 0.000 1.917 289 A HA -0.268 4.052 4.320 0.000 0.000 0.219 289 A C 1.679 179.236 177.584 -0.046 0.000 1.182 289 A CA 2.372 54.371 52.037 -0.064 0.000 0.633 289 A CB -1.653 17.310 19.000 -0.062 0.000 0.819 289 A HN 0.732 nan 8.150 nan 0.000 0.448 290 N N -0.680 118.003 118.700 -0.029 0.000 2.571 290 N HA -0.068 4.672 4.740 0.000 0.000 0.189 290 N C 0.880 176.393 175.510 0.005 0.000 1.154 290 N CA 1.266 54.302 53.050 -0.024 0.000 0.907 290 N CB -0.251 38.212 38.487 -0.041 0.000 0.977 290 N HN 0.559 nan 8.380 nan 0.000 0.449 291 K N -0.222 120.203 120.400 0.043 0.000 2.358 291 K HA 0.299 4.619 4.320 0.000 0.000 0.200 291 K C -0.277 176.434 176.600 0.185 0.000 1.030 291 K CA -0.075 56.306 56.287 0.156 0.000 1.097 291 K CB 0.686 33.337 32.500 0.251 0.000 0.862 291 K HN 0.235 nan 8.250 nan 0.000 0.534 292 I N 2.030 122.614 120.570 0.025 0.000 2.312 292 I HA 0.150 4.320 4.170 0.000 0.000 0.290 292 I C -0.403 175.701 176.117 -0.020 0.000 1.008 292 I CA -0.913 60.366 61.300 -0.035 0.000 1.226 292 I CB 1.597 39.474 38.000 -0.206 0.000 1.371 292 I HN -0.295 nan 8.210 nan 0.000 0.468 293 V N 7.137 127.067 119.914 0.027 0.000 2.407 293 V HA 0.184 4.304 4.120 0.000 0.000 0.278 293 V C 0.055 176.125 176.094 -0.040 0.000 1.037 293 V CA -0.669 61.613 62.300 -0.030 0.000 0.900 293 V CB 1.655 33.460 31.823 -0.030 0.000 0.983 293 V HN 0.435 nan 8.190 nan 0.000 0.459 294 L N 5.925 127.098 121.223 -0.084 0.000 2.407 294 L HA 0.551 4.891 4.340 0.000 0.000 0.282 294 L C 0.874 177.664 176.870 -0.132 0.000 1.110 294 L CA 0.553 55.345 54.840 -0.079 0.000 0.863 294 L CB 0.194 42.224 42.059 -0.048 0.000 1.207 294 L HN 0.720 nan 8.230 nan 0.000 0.454 295 G N 5.823 114.587 108.800 -0.060 0.000 2.483 295 G HA2 0.478 4.438 3.960 0.000 0.000 0.248 295 G HA3 0.478 4.438 3.960 0.000 0.000 0.248 295 G C -0.541 174.397 174.900 0.063 0.000 1.248 295 G CA -0.528 44.588 45.100 0.028 0.000 0.838 295 G HN 0.623 nan 8.290 nan 0.000 0.566 296 M N 2.727 122.408 119.600 0.135 0.000 2.484 296 M HA 0.347 4.827 4.480 0.000 0.000 0.289 296 M C -2.598 173.883 176.300 0.301 0.000 1.206 296 M CA -1.777 53.618 55.300 0.159 0.000 0.892 296 M CB 3.593 36.175 32.600 -0.030 0.000 1.712 296 M HN 0.297 nan 8.290 nan 0.000 0.462 297 P HA 0.297 nan 4.420 nan 0.000 0.288 297 P C -0.902 176.368 177.300 -0.049 0.000 1.267 297 P CA -0.342 62.632 63.100 -0.210 0.000 0.815 297 P CB 1.039 32.245 31.700 -0.824 0.000 0.989 298 L N 3.928 125.231 121.223 0.132 0.000 3.108 298 L HA 0.305 4.645 4.340 0.000 0.000 0.251 298 L C -0.361 176.710 176.870 0.335 0.000 1.315 298 L CA -0.386 54.565 54.840 0.184 0.000 1.048 298 L CB -0.680 41.491 42.059 0.186 0.000 1.432 298 L HN 0.498 nan 8.230 nan 0.000 0.543 299 Y N -3.201 117.238 120.300 0.232 0.000 2.713 299 Y HA 0.784 5.334 4.550 0.000 0.000 0.335 299 Y C -0.390 175.680 175.900 0.283 0.000 1.222 299 Y CA -1.361 56.891 58.100 0.254 0.000 1.061 299 Y CB 0.723 39.314 38.460 0.219 0.000 1.314 299 Y HN -0.109 nan 8.280 nan 0.000 0.453 300 G N 1.074 110.134 108.800 0.433 0.000 2.481 300 G HA2 0.679 4.639 3.960 0.000 0.000 0.315 300 G HA3 0.679 4.639 3.960 0.000 0.000 0.315 300 G C -1.554 173.608 174.900 0.436 0.000 1.231 300 G CA -1.473 43.870 45.100 0.405 0.000 0.968 300 G HN 0.575 nan 8.290 nan 0.000 0.482 301 R N 0.730 121.403 120.500 0.288 0.000 2.338 301 R HA 0.467 4.807 4.340 0.000 0.000 0.317 301 R C -0.119 176.099 176.300 -0.137 0.000 0.968 301 R CA -0.397 55.747 56.100 0.074 0.000 0.849 301 R CB 1.748 32.056 30.300 0.013 0.000 1.128 301 R HN 0.689 nan 8.270 nan 0.000 0.448 302 S N 2.151 117.699 115.700 -0.253 0.000 2.651 302 S HA 0.721 5.191 4.470 0.000 0.000 0.291 302 S C -0.472 173.575 174.600 -0.922 0.000 1.141 302 S CA -0.640 57.289 58.200 -0.450 0.000 1.027 302 S CB 1.119 64.187 63.200 -0.220 0.000 1.043 302 S HN 0.381 nan 8.310 nan 0.000 0.530 303 F N 0.021 119.716 119.950 -0.426 0.000 2.557 303 F HA 0.683 5.210 4.527 0.000 0.000 0.316 303 F C 0.316 176.049 175.800 -0.112 0.000 1.141 303 F CA -0.800 57.020 58.000 -0.300 0.000 0.922 303 F CB 1.842 40.570 39.000 -0.455 0.000 1.194 303 F HN 0.928 nan 8.300 nan 0.000 0.443 304 A N 2.158 125.197 122.820 0.365 0.000 2.295 304 A HA 0.592 4.912 4.320 0.000 0.000 0.318 304 A C 0.100 177.914 177.584 0.384 0.000 1.134 304 A CA -0.790 51.541 52.037 0.489 0.000 0.827 304 A CB 0.029 19.331 19.000 0.504 0.000 1.136 304 A HN 0.986 nan 8.150 nan 0.000 0.493 305 N N -0.589 118.300 118.700 0.315 0.000 2.714 305 N HA -0.148 4.592 4.740 0.000 0.000 0.253 305 N C -0.423 175.226 175.510 0.232 0.000 1.024 305 N CA 1.229 54.414 53.050 0.227 0.000 0.726 305 N CB -1.006 37.585 38.487 0.173 0.000 0.908 305 N HN 0.742 nan 8.380 nan 0.000 0.542 306 T N -1.406 113.307 114.554 0.265 0.000 2.876 306 T HA 0.272 4.622 4.350 0.000 0.000 0.289 306 T C 0.263 175.113 174.700 0.252 0.000 1.014 306 T CA -0.805 61.429 62.100 0.224 0.000 0.986 306 T CB 1.260 70.244 68.868 0.195 0.000 1.021 306 T HN 0.050 nan 8.240 nan 0.000 0.458 307 D N 2.138 122.609 120.400 0.118 0.000 2.317 307 D HA 0.272 4.912 4.640 0.000 0.000 0.211 307 D C 1.061 177.253 176.300 -0.180 0.000 0.966 307 D CA 1.032 55.070 54.000 0.064 0.000 0.876 307 D CB 0.300 41.105 40.800 0.007 0.000 0.927 307 D HN 0.844 nan 8.370 nan 0.000 0.519 308 G N -0.415 108.247 108.800 -0.230 0.000 2.327 308 G HA2 0.190 4.150 3.960 0.000 0.000 0.291 308 G HA3 0.190 4.150 3.960 0.000 0.000 0.291 308 G C -3.041 171.608 174.900 -0.419 0.000 1.290 308 G CA -1.040 43.791 45.100 -0.448 0.000 0.857 308 G HN -0.250 nan 8.290 nan 0.000 0.520 309 P HA 0.389 nan 4.420 nan 0.000 0.268 309 P C 0.820 177.865 177.300 -0.426 0.000 1.204 309 P CA 1.892 64.605 63.100 -0.646 0.000 0.768 309 P CB 0.957 32.158 31.700 -0.832 0.000 0.842 310 G N 0.875 109.422 108.800 -0.421 0.000 2.198 310 G HA2 -0.202 3.758 3.960 0.000 0.000 0.257 310 G HA3 -0.202 3.758 3.960 0.000 0.000 0.257 310 G C -0.042 174.745 174.900 -0.188 0.000 1.042 310 G CA -0.096 44.845 45.100 -0.266 0.000 0.791 310 G HN 0.485 nan 8.290 nan 0.000 0.502 311 K N -0.660 119.624 120.400 -0.193 0.000 2.400 311 K HA 0.564 4.884 4.320 0.000 0.000 0.246 311 K C -2.747 173.843 176.600 -0.017 0.000 0.995 311 K CA -2.197 54.031 56.287 -0.097 0.000 0.840 311 K CB 1.784 34.227 32.500 -0.095 0.000 1.293 311 K HN -0.081 nan 8.250 nan 0.000 0.445 312 P HA 0.043 nan 4.420 nan 0.000 0.269 312 P C -1.092 176.292 177.300 0.140 0.000 1.209 312 P CA 0.284 63.412 63.100 0.046 0.000 0.776 312 P CB 0.162 31.861 31.700 -0.000 0.000 0.876 313 Y N -0.141 120.169 120.300 0.016 0.000 2.677 313 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 313 Y C -1.158 174.796 175.900 0.090 0.000 1.154 313 Y CA -1.519 56.626 58.100 0.075 0.000 1.070 313 Y CB 1.253 39.794 38.460 0.134 0.000 1.294 313 Y HN 0.158 nan 8.280 nan 0.000 0.475 314 N N 0.915 119.678 118.700 0.104 0.000 2.607 314 N HA 0.519 5.259 4.740 0.000 0.000 0.271 314 N C -0.566 175.043 175.510 0.164 0.000 1.142 314 N CA 0.636 53.686 53.050 -0.000 0.000 0.810 314 N CB 1.189 39.693 38.487 0.029 0.000 1.306 314 N HN 1.480 nan 8.380 nan 0.000 0.536 315 G N 0.368 109.278 108.800 0.183 0.000 2.746 315 G HA2 -0.142 3.818 3.960 0.000 0.000 0.685 315 G HA3 -0.142 3.818 3.960 0.000 0.000 0.685 315 G C 0.282 175.408 174.900 0.376 0.000 1.350 315 G CA -0.278 44.971 45.100 0.249 0.000 0.837 315 G HN 1.206 nan 8.290 nan 0.000 0.564 316 V N -1.360 118.701 119.914 0.245 0.000 3.477 316 V HA 0.680 4.800 4.120 0.000 0.000 0.297 316 V C 1.763 178.052 176.094 0.325 0.000 1.433 316 V CA 1.170 63.562 62.300 0.153 0.000 1.052 316 V CB -0.296 31.494 31.823 -0.054 0.000 0.895 316 V HN 2.991 nan 8.190 nan 0.000 0.438 317 G N 1.015 110.022 108.800 0.346 0.000 2.645 317 G HA2 -0.170 3.790 3.960 0.000 0.000 0.239 317 G HA3 -0.170 3.790 3.960 0.000 0.000 0.239 317 G C -0.297 174.735 174.900 0.219 0.000 1.331 317 G CA 0.289 45.607 45.100 0.363 0.000 0.890 317 G HN 0.564 nan 8.290 nan 0.000 0.572 318 Q N -0.093 119.841 119.800 0.223 0.000 2.214 318 Q HA 0.683 5.023 4.340 0.000 0.000 0.168 318 Q C 0.794 176.494 176.000 -0.500 0.000 1.047 318 Q CA 0.389 56.168 55.803 -0.041 0.000 1.102 318 Q CB 0.518 29.257 28.738 0.002 0.000 1.458 318 Q HN 1.897 nan 8.270 nan 0.000 0.561 319 G N -1.370 106.810 108.800 -1.033 0.000 2.550 319 G HA2 0.315 4.275 3.960 0.000 0.000 0.293 319 G HA3 0.315 4.275 3.960 0.000 0.000 0.293 319 G C -0.037 174.112 174.900 -1.251 0.000 1.402 319 G CA -0.142 43.861 45.100 -1.827 0.000 0.784 319 G HN 0.353 nan 8.290 nan 0.000 0.482 320 S N -1.059 114.036 115.700 -1.009 0.000 2.355 320 S HA -0.044 4.426 4.470 0.000 0.000 0.222 320 S C 1.326 175.157 174.600 -1.282 0.000 1.031 320 S CA 1.982 59.609 58.200 -0.956 0.000 0.993 320 S CB -0.168 62.572 63.200 -0.767 0.000 0.859 320 S HN 0.610 nan 8.310 nan 0.000 0.453 321 W N 1.185 122.390 121.300 -0.159 0.000 2.782 321 W HA 0.330 4.990 4.660 0.000 0.000 0.268 321 W C 0.309 176.764 176.519 -0.106 0.000 1.043 321 W CA -0.538 56.758 57.345 -0.082 0.000 1.387 321 W CB 0.623 30.078 29.460 -0.007 0.000 0.904 321 W HN 0.182 nan 8.180 nan 0.000 0.625 322 E N 0.503 120.678 120.200 -0.041 0.000 2.366 322 E HA 0.293 4.643 4.350 0.000 0.000 0.278 322 E C -0.670 175.805 176.600 -0.209 0.000 0.923 322 E CA -0.996 55.356 56.400 -0.080 0.000 0.761 322 E CB 0.791 30.475 29.700 -0.027 0.000 1.231 322 E HN -0.280 nan 8.360 nan 0.000 0.443 323 N N 0.703 119.302 118.700 -0.168 0.000 2.412 323 N HA 0.182 4.922 4.740 0.000 0.000 0.254 323 N C 1.004 176.402 175.510 -0.185 0.000 1.232 323 N CA 1.722 54.660 53.050 -0.186 0.000 0.880 323 N CB 0.932 39.368 38.487 -0.084 0.000 1.076 323 N HN 0.958 nan 8.380 nan 0.000 0.458 324 G N -0.200 108.476 108.800 -0.206 0.000 2.179 324 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 324 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 324 G C -0.312 174.484 174.900 -0.174 0.000 0.977 324 G CA 0.329 45.342 45.100 -0.145 0.000 0.641 324 G HN 0.511 nan 8.290 nan 0.000 0.533 325 V N -0.287 119.426 119.914 -0.334 0.000 2.531 325 V HA 0.751 4.871 4.120 0.000 0.000 0.301 325 V C -0.664 175.222 176.094 -0.348 0.000 1.034 325 V CA -0.876 61.329 62.300 -0.159 0.000 0.865 325 V CB 1.422 33.183 31.823 -0.104 0.000 0.995 325 V HN 0.311 nan 8.190 nan 0.000 0.424 326 W N 1.453 122.830 121.300 0.127 0.000 2.702 326 W HA 0.561 5.221 4.660 0.000 0.000 0.331 326 W C -0.180 176.426 176.519 0.145 0.000 1.049 326 W CA -0.623 56.768 57.345 0.076 0.000 1.230 326 W CB 1.059 30.539 29.460 0.034 0.000 1.408 326 W HN 0.429 nan 8.180 nan 0.000 0.492 327 D N 1.330 121.924 120.400 0.323 0.000 2.443 327 D HA -0.124 4.516 4.640 0.000 0.000 0.239 327 D C 0.809 177.247 176.300 0.230 0.000 1.136 327 D CA 0.184 54.366 54.000 0.303 0.000 0.879 327 D CB 0.589 41.546 40.800 0.261 0.000 1.195 327 D HN 0.465 nan 8.370 nan 0.000 0.443 328 Y N 2.950 123.321 120.300 0.119 0.000 2.333 328 Y HA -0.223 4.327 4.550 0.000 0.000 0.290 328 Y C 1.960 177.849 175.900 -0.018 0.000 1.144 328 Y CA 1.652 59.755 58.100 0.005 0.000 1.228 328 Y CB 0.060 38.549 38.460 0.049 0.000 0.985 328 Y HN 0.410 nan 8.280 nan 0.000 0.542 329 K N -0.431 119.912 120.400 -0.094 0.000 2.360 329 K HA 0.020 4.340 4.320 0.000 0.000 0.201 329 K C 1.688 178.170 176.600 -0.198 0.000 1.046 329 K CA 1.195 57.370 56.287 -0.187 0.000 0.945 329 K CB -0.349 32.134 32.500 -0.029 0.000 0.750 329 K HN 0.260 nan 8.250 nan 0.000 0.464 330 A N 1.174 123.909 122.820 -0.142 0.000 2.308 330 A HA 0.288 4.609 4.320 0.000 0.000 0.217 330 A C 0.424 177.873 177.584 -0.225 0.000 1.216 330 A CA -0.356 51.610 52.037 -0.118 0.000 0.864 330 A CB 0.034 19.042 19.000 0.014 0.000 0.902 330 A HN 0.175 nan 8.150 nan 0.000 0.499 331 L N 1.258 122.252 121.223 -0.382 0.000 2.334 331 L HA 0.431 4.771 4.340 0.000 0.000 0.276 331 L C -2.371 174.274 176.870 -0.375 0.000 1.014 331 L CA -2.390 52.161 54.840 -0.482 0.000 0.815 331 L CB 2.021 43.534 42.059 -0.910 0.000 1.268 331 L HN 0.026 nan 8.230 nan 0.000 0.428 332 P HA 0.158 nan 4.420 nan 0.000 0.276 332 P C -1.335 175.883 177.300 -0.138 0.000 1.244 332 P CA -0.578 62.464 63.100 -0.096 0.000 0.801 332 P CB 0.894 32.636 31.700 0.070 0.000 1.006 333 Q N 0.301 120.008 119.800 -0.154 0.000 2.368 333 Q HA 0.462 4.802 4.340 0.000 0.000 0.237 333 Q C 0.307 176.241 176.000 -0.109 0.000 0.987 333 Q CA -0.688 55.011 55.803 -0.172 0.000 0.896 333 Q CB 0.528 29.110 28.738 -0.259 0.000 1.241 333 Q HN 0.532 nan 8.270 nan 0.000 0.485 334 A N 0.671 123.428 122.820 -0.105 0.000 2.565 334 A HA 0.354 4.674 4.320 0.000 0.000 0.237 334 A C 1.199 178.742 177.584 -0.069 0.000 1.053 334 A CA 0.829 52.821 52.037 -0.075 0.000 0.755 334 A CB -0.712 18.245 19.000 -0.071 0.000 0.980 334 A HN 0.998 nan 8.150 nan 0.000 0.506 335 G N 0.473 109.244 108.800 -0.048 0.000 2.241 335 G HA2 0.147 4.107 3.960 0.000 0.000 0.244 335 G HA3 0.147 4.107 3.960 0.000 0.000 0.244 335 G C 0.574 175.459 174.900 -0.024 0.000 0.998 335 G CA 0.593 45.669 45.100 -0.039 0.000 0.621 335 G HN 2.228 nan 8.290 nan 0.000 0.519 336 A N -0.239 122.571 122.820 -0.016 0.000 2.282 336 A HA 0.836 5.156 4.320 0.000 0.000 0.319 336 A C 0.232 177.827 177.584 0.019 0.000 1.121 336 A CA 0.737 52.786 52.037 0.020 0.000 0.836 336 A CB 1.082 20.112 19.000 0.049 0.000 1.146 336 A HN 0.696 nan 8.150 nan 0.000 0.494 337 T N 1.697 116.272 114.554 0.035 0.000 2.829 337 T HA 0.395 4.745 4.350 0.000 0.000 0.280 337 T C -0.466 174.090 174.700 -0.240 0.000 0.999 337 T CA -0.385 61.664 62.100 -0.085 0.000 0.983 337 T CB 1.092 69.916 68.868 -0.074 0.000 0.968 337 T HN 0.684 nan 8.240 nan 0.000 0.446 338 E N 2.203 122.217 120.200 -0.309 0.000 2.313 338 E HA 0.283 4.633 4.350 0.000 0.000 0.272 338 E C -0.473 175.688 176.600 -0.732 0.000 1.038 338 E CA -0.656 55.531 56.400 -0.354 0.000 0.863 338 E CB 0.731 30.339 29.700 -0.153 0.000 1.060 338 E HN 0.541 nan 8.360 nan 0.000 0.402 339 H N 0.544 119.377 119.070 -0.396 0.000 2.679 339 H HA 0.361 4.917 4.556 0.000 0.000 0.360 339 H C -0.993 174.127 175.328 -0.346 0.000 1.105 339 H CA -0.634 55.149 56.048 -0.441 0.000 1.196 339 H CB 1.689 30.964 29.762 -0.812 0.000 1.636 339 H HN 0.159 nan 8.280 nan 0.000 0.531 340 V N 4.130 123.997 119.914 -0.078 0.000 2.540 340 V HA 0.174 4.294 4.120 0.000 0.000 0.302 340 V C -0.470 175.630 176.094 0.011 0.000 1.035 340 V CA -0.753 61.522 62.300 -0.041 0.000 0.873 340 V CB 2.034 33.831 31.823 -0.044 0.000 0.992 340 V HN 0.399 nan 8.190 nan 0.000 0.428 341 L N 8.558 129.792 121.223 0.019 0.000 2.371 341 L HA 0.425 4.765 4.340 0.000 0.000 0.262 341 L C -1.147 175.716 176.870 -0.010 0.000 1.054 341 L CA -1.663 53.187 54.840 0.018 0.000 0.924 341 L CB 1.226 43.293 42.059 0.014 0.000 1.295 341 L HN 0.394 nan 8.230 nan 0.000 0.441 342 P HA -0.177 nan 4.420 nan 0.000 0.218 342 P C 0.733 178.050 177.300 0.028 0.000 1.148 342 P CA 1.058 64.163 63.100 0.010 0.000 0.822 342 P CB 0.608 32.316 31.700 0.013 0.000 0.784 343 D N 0.441 120.853 120.400 0.020 0.000 2.158 343 D HA -0.142 4.498 4.640 0.000 0.000 0.197 343 D C 1.782 178.139 176.300 0.094 0.000 0.995 343 D CA 1.205 55.218 54.000 0.022 0.000 0.846 343 D CB -0.350 40.448 40.800 -0.003 0.000 0.941 343 D HN 0.405 nan 8.370 nan 0.000 0.456 344 I N -3.936 116.674 120.570 0.068 0.000 4.025 344 I HA 0.247 4.418 4.170 0.000 0.000 0.336 344 I C -0.052 176.058 176.117 -0.012 0.000 1.390 344 I CA -0.202 61.156 61.300 0.097 0.000 1.099 344 I CB -0.033 37.968 38.000 0.002 0.000 1.049 344 I HN -0.230 nan 8.210 nan 0.000 0.394 345 M N 1.610 121.197 119.600 -0.021 0.000 2.350 345 M HA -0.180 4.300 4.480 0.000 0.000 0.190 345 M C -0.193 176.042 176.300 -0.108 0.000 0.710 345 M CA 0.788 56.043 55.300 -0.075 0.000 0.495 345 M CB -1.594 30.919 32.600 -0.144 0.000 1.136 345 M HN 0.683 nan 8.290 nan 0.000 0.901 346 A N 0.537 123.284 122.820 -0.122 0.000 2.539 346 A HA 0.951 5.271 4.320 0.000 0.000 0.296 346 A C -0.080 177.458 177.584 -0.077 0.000 1.073 346 A CA 0.105 52.053 52.037 -0.148 0.000 0.700 346 A CB 1.835 20.600 19.000 -0.392 0.000 1.296 346 A HN 0.670 nan 8.150 nan 0.000 0.405 347 S N -0.131 115.549 115.700 -0.033 0.000 2.595 347 S HA 0.933 5.403 4.470 0.000 0.000 0.281 347 S C -0.932 173.684 174.600 0.027 0.000 1.117 347 S CA -0.577 57.594 58.200 -0.047 0.000 0.873 347 S CB 1.436 64.526 63.200 -0.183 0.000 1.108 347 S HN 1.913 nan 8.310 nan 0.000 0.477 348 Y N -1.548 118.676 120.300 -0.128 0.000 2.624 348 Y HA 0.800 5.350 4.550 0.000 0.000 0.334 348 Y C -0.787 175.137 175.900 0.040 0.000 1.155 348 Y CA -0.998 57.050 58.100 -0.087 0.000 1.046 348 Y CB 0.678 39.203 38.460 0.110 0.000 1.316 348 Y HN 0.919 nan 8.280 nan 0.000 0.457 349 S N 1.316 117.182 115.700 0.276 0.000 2.565 349 S HA 0.753 5.223 4.470 0.000 0.000 0.290 349 S C -1.654 173.234 174.600 0.479 0.000 1.150 349 S CA -0.551 57.827 58.200 0.297 0.000 1.058 349 S CB 1.899 65.333 63.200 0.390 0.000 1.032 349 S HN 0.886 nan 8.310 nan 0.000 0.510 350 Y N 0.861 121.326 120.300 0.274 0.000 2.470 350 Y HA 0.504 5.054 4.550 0.000 0.000 0.341 350 Y C -1.731 174.297 175.900 0.213 0.000 1.021 350 Y CA -0.955 57.319 58.100 0.289 0.000 1.025 350 Y CB 2.032 40.698 38.460 0.343 0.000 1.266 350 Y HN 0.843 nan 8.280 nan 0.000 0.448 351 D N 4.251 124.406 120.400 -0.409 0.000 2.454 351 D HA 0.413 5.053 4.640 0.000 0.000 0.247 351 D C 0.343 176.312 176.300 -0.553 0.000 1.129 351 D CA 0.177 54.011 54.000 -0.277 0.000 0.877 351 D CB 1.744 42.473 40.800 -0.118 0.000 1.082 351 D HN 0.784 nan 8.370 nan 0.000 0.537 352 A N 2.740 125.372 122.820 -0.313 0.000 2.019 352 A HA -0.148 4.172 4.320 0.000 0.000 0.219 352 A C 2.027 179.570 177.584 -0.067 0.000 1.164 352 A CA 2.055 54.017 52.037 -0.125 0.000 0.644 352 A CB -0.630 18.461 19.000 0.151 0.000 0.805 352 A HN 0.642 nan 8.150 nan 0.000 0.449 353 T N -0.717 113.797 114.554 -0.066 0.000 2.867 353 T HA -0.152 4.198 4.350 0.000 0.000 0.268 353 T C 1.157 175.835 174.700 -0.037 0.000 1.057 353 T CA 1.514 63.594 62.100 -0.034 0.000 1.136 353 T CB -0.421 68.428 68.868 -0.031 0.000 0.874 353 T HN 0.643 nan 8.240 nan 0.000 0.466 354 N N 0.188 118.849 118.700 -0.065 0.000 2.170 354 N HA 0.132 4.872 4.740 0.000 0.000 0.222 354 N C -0.058 175.461 175.510 0.014 0.000 1.218 354 N CA -0.356 52.678 53.050 -0.027 0.000 0.889 354 N CB -0.006 38.450 38.487 -0.051 0.000 1.083 354 N HN 0.474 nan 8.380 nan 0.000 0.520 355 K N -0.097 120.258 120.400 -0.076 0.000 3.071 355 K HA -0.211 4.109 4.320 0.000 0.000 0.265 355 K C -1.152 175.516 176.600 0.113 0.000 1.060 355 K CA 0.399 56.668 56.287 -0.030 0.000 0.767 355 K CB -1.939 30.655 32.500 0.157 0.000 1.241 355 K HN 0.264 nan 8.250 nan 0.000 0.486 356 F N 1.285 121.127 119.950 -0.180 0.000 2.410 356 F HA 0.491 5.018 4.527 0.000 0.000 0.349 356 F C -0.019 175.818 175.800 0.061 0.000 1.117 356 F CA -1.069 56.922 58.000 -0.015 0.000 1.104 356 F CB 0.843 39.810 39.000 -0.054 0.000 1.122 356 F HN 0.093 nan 8.300 nan 0.000 0.483 357 L N 7.216 128.383 121.223 -0.094 0.000 2.346 357 L HA 0.685 5.025 4.340 0.000 0.000 0.276 357 L C -1.450 175.388 176.870 -0.052 0.000 1.006 357 L CA -0.511 54.422 54.840 0.155 0.000 0.817 357 L CB 1.449 43.683 42.059 0.292 0.000 1.272 357 L HN 0.531 nan 8.230 nan 0.000 0.421 358 I N 3.424 124.090 120.570 0.159 0.000 2.499 358 I HA 0.267 4.437 4.170 0.000 0.000 0.288 358 I C -0.483 175.878 176.117 0.408 0.000 1.048 358 I CA -0.470 60.953 61.300 0.205 0.000 1.062 358 I CB 2.077 40.192 38.000 0.192 0.000 1.238 358 I HN 0.501 nan 8.210 nan 0.000 0.426 359 S N 7.060 122.975 115.700 0.359 0.000 2.410 359 S HA 0.634 5.104 4.470 0.000 0.000 0.304 359 S C -0.999 173.803 174.600 0.338 0.000 1.095 359 S CA -0.252 58.140 58.200 0.319 0.000 1.089 359 S CB -0.033 63.343 63.200 0.294 0.000 0.968 359 S HN 0.488 nan 8.310 nan 0.000 0.480 360 Y N 0.915 121.315 120.300 0.167 0.000 2.656 360 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 360 Y C -1.328 174.615 175.900 0.073 0.000 1.179 360 Y CA -1.503 56.650 58.100 0.088 0.000 1.050 360 Y CB 0.399 38.958 38.460 0.166 0.000 1.308 360 Y HN 0.274 nan 8.280 nan 0.000 0.456 361 D N 2.333 122.775 120.400 0.070 0.000 2.225 361 D HA 0.218 4.858 4.640 0.000 0.000 0.248 361 D C -0.493 175.810 176.300 0.006 0.000 1.096 361 D CA -0.116 53.859 54.000 -0.043 0.000 0.863 361 D CB 1.147 41.918 40.800 -0.049 0.000 1.156 361 D HN 0.710 nan 8.370 nan 0.000 0.450 362 N N 1.277 119.976 118.700 -0.001 0.000 2.530 362 N HA 0.369 5.109 4.740 0.000 0.000 0.283 362 N C -2.345 173.196 175.510 0.051 0.000 1.238 362 N CA -1.640 51.493 53.050 0.138 0.000 0.971 362 N CB -0.200 38.382 38.487 0.159 0.000 1.195 362 N HN -0.104 nan 8.380 nan 0.000 0.583 363 P HA -0.104 nan 4.420 nan 0.000 0.216 363 P C 0.952 178.278 177.300 0.043 0.000 1.150 363 P CA 1.740 64.880 63.100 0.067 0.000 0.837 363 P CB 0.179 31.935 31.700 0.094 0.000 0.786 364 Q N -0.910 118.911 119.800 0.035 0.000 2.084 364 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 364 Q C 2.097 178.103 176.000 0.011 0.000 0.978 364 Q CA 1.352 57.166 55.803 0.019 0.000 0.844 364 Q CB -1.266 27.477 28.738 0.007 0.000 0.898 364 Q HN 0.107 nan 8.270 nan 0.000 0.426 365 V N 0.443 120.357 119.914 -0.002 0.000 2.453 365 V HA -0.201 3.920 4.120 0.000 0.000 0.247 365 V C 2.095 178.192 176.094 0.005 0.000 1.048 365 V CA 1.505 63.798 62.300 -0.013 0.000 1.049 365 V CB -0.943 30.857 31.823 -0.039 0.000 0.672 365 V HN 0.425 nan 8.190 nan 0.000 0.457 366 A N 0.338 123.170 122.820 0.020 0.000 1.933 366 A HA -0.223 4.097 4.320 0.000 0.000 0.218 366 A C 2.095 179.713 177.584 0.056 0.000 1.175 366 A CA 1.942 54.011 52.037 0.053 0.000 0.628 366 A CB -0.591 18.450 19.000 0.067 0.000 0.814 366 A HN 0.575 nan 8.150 nan 0.000 0.444 367 N N 0.156 118.883 118.700 0.045 0.000 2.142 367 N HA -0.076 4.664 4.740 0.000 0.000 0.186 367 N C 1.724 177.261 175.510 0.044 0.000 1.023 367 N CA 1.315 54.391 53.050 0.044 0.000 0.852 367 N CB -0.434 38.075 38.487 0.038 0.000 0.998 367 N HN 0.513 nan 8.380 nan 0.000 0.424 368 L N 1.236 122.481 121.223 0.036 0.000 2.017 368 L HA -0.152 4.188 4.340 0.000 0.000 0.208 368 L C 2.190 179.094 176.870 0.057 0.000 1.073 368 L CA 1.273 56.138 54.840 0.042 0.000 0.745 368 L CB -0.329 41.742 42.059 0.020 0.000 0.894 368 L HN 0.120 nan 8.230 nan 0.000 0.432 369 K N -0.506 119.915 120.400 0.035 0.000 2.211 369 K HA -0.084 4.236 4.320 0.000 0.000 0.203 369 K C 2.265 178.923 176.600 0.097 0.000 1.050 369 K CA 1.193 57.514 56.287 0.056 0.000 0.945 369 K CB -0.034 32.474 32.500 0.014 0.000 0.732 369 K HN 0.178 nan 8.250 nan 0.000 0.451 370 S N 0.389 116.125 115.700 0.060 0.000 2.368 370 S HA -0.092 4.378 4.470 0.000 0.000 0.224 370 S C 2.082 176.697 174.600 0.026 0.000 1.029 370 S CA 1.303 59.515 58.200 0.020 0.000 0.988 370 S CB -0.323 62.889 63.200 0.019 0.000 0.838 370 S HN 0.564 nan 8.310 nan 0.000 0.462 371 G N -0.001 108.839 108.800 0.066 0.000 2.422 371 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 371 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 371 G C 1.258 176.232 174.900 0.125 0.000 1.146 371 G CA 0.732 45.880 45.100 0.081 0.000 0.769 371 G HN 0.522 nan 8.290 nan 0.000 0.547 372 Y N 1.221 121.525 120.300 0.006 0.000 2.145 372 Y HA -0.048 4.502 4.550 0.000 0.000 0.286 372 Y C 2.585 178.483 175.900 -0.002 0.000 1.145 372 Y CA 1.178 59.282 58.100 0.006 0.000 1.148 372 Y CB -0.226 38.214 38.460 -0.033 0.000 0.981 372 Y HN 0.182 nan 8.280 nan 0.000 0.507 373 I N 0.112 120.692 120.570 0.016 0.000 2.208 373 I HA -0.359 3.811 4.170 0.000 0.000 0.245 373 I C 2.297 178.394 176.117 -0.034 0.000 1.097 373 I CA 1.752 63.007 61.300 -0.076 0.000 1.363 373 I CB -0.362 37.580 38.000 -0.097 0.000 1.051 373 I HN 0.176 nan 8.210 nan 0.000 0.413 374 K N -0.093 120.302 120.400 -0.009 0.000 2.057 374 K HA -0.143 4.177 4.320 0.000 0.000 0.206 374 K C 2.353 178.979 176.600 0.043 0.000 1.050 374 K CA 1.526 57.857 56.287 0.073 0.000 0.935 374 K CB -0.263 32.274 32.500 0.062 0.000 0.715 374 K HN 0.162 nan 8.250 nan 0.000 0.439 375 S N 1.185 116.886 115.700 0.001 0.000 2.356 375 S HA -0.050 4.420 4.470 0.000 0.000 0.223 375 S C 1.733 176.293 174.600 -0.066 0.000 1.032 375 S CA 0.935 59.128 58.200 -0.011 0.000 1.005 375 S CB -0.079 63.134 63.200 0.022 0.000 0.867 375 S HN 0.200 nan 8.310 nan 0.000 0.449 376 L N 0.684 121.800 121.223 -0.179 0.000 2.591 376 L HA 0.239 4.580 4.340 0.000 0.000 0.228 376 L C 1.540 178.348 176.870 -0.104 0.000 1.133 376 L CA 0.478 55.203 54.840 -0.190 0.000 0.880 376 L CB -0.968 40.862 42.059 -0.381 0.000 1.033 376 L HN 0.579 nan 8.230 nan 0.000 0.450 377 G N 1.507 110.284 108.800 -0.039 0.000 2.295 377 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 377 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 377 G C 0.250 175.156 174.900 0.009 0.000 1.055 377 G CA -0.011 45.098 45.100 0.014 0.000 0.922 377 G HN 0.254 nan 8.290 nan 0.000 0.503 378 L N -0.951 120.280 121.223 0.013 0.000 2.474 378 L HA 0.433 4.773 4.340 0.000 0.000 0.259 378 L C 2.027 178.943 176.870 0.076 0.000 1.232 378 L CA 0.250 55.089 54.840 -0.002 0.000 0.821 378 L CB 0.264 42.290 42.059 -0.054 0.000 1.108 378 L HN 0.204 nan 8.230 nan 0.000 0.495 379 G N -0.725 108.086 108.800 0.018 0.000 2.848 379 G HA2 0.397 4.357 3.960 0.000 0.000 0.208 379 G HA3 0.397 4.357 3.960 0.000 0.000 0.208 379 G C 0.571 175.488 174.900 0.027 0.000 1.152 379 G CA 0.662 45.760 45.100 -0.003 0.000 0.789 379 G HN 1.016 nan 8.290 nan 0.000 0.531 380 G N -1.454 107.396 108.800 0.083 0.000 2.270 380 G HA2 0.518 4.478 3.960 0.000 0.000 0.268 380 G HA3 0.518 4.478 3.960 0.000 0.000 0.268 380 G C -0.994 173.822 174.900 -0.140 0.000 1.312 380 G CA -0.230 44.882 45.100 0.020 0.000 1.050 380 G HN 1.186 nan 8.290 nan 0.000 0.474 381 A N -0.480 122.190 122.820 -0.250 0.000 2.401 381 A HA 0.906 5.226 4.320 0.000 0.000 0.310 381 A C -0.262 176.955 177.584 -0.612 0.000 1.075 381 A CA -0.178 51.546 52.037 -0.523 0.000 0.746 381 A CB 1.911 20.453 19.000 -0.764 0.000 1.277 381 A HN 1.781 nan 8.150 nan 0.000 0.425 382 M N 2.261 121.476 119.600 -0.642 0.000 2.518 382 M HA 0.587 5.067 4.480 0.000 0.000 0.300 382 M C -2.292 173.833 176.300 -0.290 0.000 1.175 382 M CA -0.492 54.656 55.300 -0.253 0.000 0.890 382 M CB 1.699 34.343 32.600 0.074 0.000 1.710 382 M HN 0.794 nan 8.290 nan 0.000 0.453 383 W N 3.069 124.556 121.300 0.310 0.000 3.022 383 W HA 0.395 5.055 4.660 0.000 0.000 0.335 383 W C -1.365 175.403 176.519 0.415 0.000 1.133 383 W CA -0.692 56.846 57.345 0.321 0.000 1.219 383 W CB 1.611 31.177 29.460 0.176 0.000 1.409 383 W HN 0.695 nan 8.180 nan 0.000 0.507 384 W N 5.240 126.793 121.300 0.422 0.000 2.411 384 W HA 0.347 5.007 4.660 0.000 0.000 0.317 384 W C -1.277 175.382 176.519 0.233 0.000 1.030 384 W CA -0.472 57.013 57.345 0.234 0.000 1.239 384 W CB 1.489 30.915 29.460 -0.056 0.000 1.304 384 W HN 0.563 nan 8.180 nan 0.000 0.437 385 D N 0.869 121.144 120.400 -0.209 0.000 2.531 385 D HA 0.292 4.933 4.640 0.000 0.000 0.244 385 D C 0.905 177.033 176.300 -0.286 0.000 1.090 385 D CA -0.415 53.239 54.000 -0.577 0.000 0.989 385 D CB 1.521 41.482 40.800 -1.398 0.000 1.433 385 D HN 0.059 nan 8.370 nan 0.000 0.492 386 S N -0.163 115.391 115.700 -0.243 0.000 2.440 386 S HA -0.242 4.229 4.470 0.000 0.000 0.238 386 S C 1.767 176.106 174.600 -0.435 0.000 1.010 386 S CA 1.312 59.433 58.200 -0.131 0.000 0.972 386 S CB -0.973 62.337 63.200 0.183 0.000 0.774 386 S HN 0.600 nan 8.310 nan 0.000 0.501 387 S N 1.543 116.787 115.700 -0.760 0.000 2.522 387 S HA 0.041 4.511 4.470 0.000 0.000 0.227 387 S C 1.570 175.905 174.600 -0.441 0.000 0.986 387 S CA 0.559 58.101 58.200 -1.097 0.000 0.929 387 S CB -0.559 62.128 63.200 -0.854 0.000 0.769 387 S HN 0.762 nan 8.310 nan 0.000 0.529 388 S N -0.165 115.410 115.700 -0.209 0.000 2.593 388 S HA 0.278 4.748 4.470 0.000 0.000 0.236 388 S C -0.121 174.535 174.600 0.094 0.000 0.991 388 S CA -0.586 57.623 58.200 0.016 0.000 0.963 388 S CB -0.159 63.124 63.200 0.138 0.000 0.865 388 S HN 0.379 nan 8.310 nan 0.000 0.488 389 D N 2.266 122.685 120.400 0.032 0.000 2.354 389 D HA 0.336 4.976 4.640 0.000 0.000 0.247 389 D C -0.001 176.364 176.300 0.108 0.000 1.138 389 D CA -0.238 53.828 54.000 0.111 0.000 0.958 389 D CB 0.903 41.688 40.800 -0.025 0.000 1.144 389 D HN 0.163 nan 8.370 nan 0.000 0.458 390 K N -0.318 120.185 120.400 0.172 0.000 2.102 390 K HA 0.347 4.667 4.320 0.000 0.000 0.244 390 K C 0.223 176.851 176.600 0.046 0.000 1.021 390 K CA -0.498 55.823 56.287 0.056 0.000 0.913 390 K CB 0.723 33.241 32.500 0.030 0.000 1.062 390 K HN 0.554 nan 8.250 nan 0.000 0.485 391 T N -2.119 112.450 114.554 0.025 0.000 2.923 391 T HA 0.601 4.951 4.350 0.000 0.000 0.281 391 T C 0.786 175.497 174.700 0.019 0.000 0.995 391 T CA -0.254 61.858 62.100 0.021 0.000 0.985 391 T CB 1.362 70.243 68.868 0.021 0.000 1.114 391 T HN 0.817 nan 8.240 nan 0.000 0.548 392 G N 0.993 109.802 108.800 0.015 0.000 2.574 392 G HA2 -0.294 3.666 3.960 0.000 0.000 0.282 392 G HA3 -0.294 3.666 3.960 0.000 0.000 0.282 392 G C 0.920 175.830 174.900 0.016 0.000 1.257 392 G CA 0.213 45.321 45.100 0.013 0.000 0.956 392 G HN 1.223 nan 8.290 nan 0.000 0.560 393 S N 0.789 116.500 115.700 0.018 0.000 2.603 393 S HA 0.072 4.542 4.470 0.000 0.000 0.229 393 S C 1.339 175.962 174.600 0.040 0.000 0.972 393 S CA 1.372 59.586 58.200 0.023 0.000 0.935 393 S CB -0.055 63.157 63.200 0.020 0.000 0.769 393 S HN 0.524 nan 8.310 nan 0.000 0.536 394 D N 1.286 121.715 120.400 0.049 0.000 2.350 394 D HA 0.084 4.724 4.640 0.000 0.000 0.213 394 D C 0.737 177.118 176.300 0.136 0.000 1.031 394 D CA 0.182 54.235 54.000 0.088 0.000 0.861 394 D CB -0.024 40.815 40.800 0.065 0.000 0.926 394 D HN 0.252 nan 8.370 nan 0.000 0.520 395 S N 0.467 116.212 115.700 0.074 0.000 2.546 395 S HA 0.034 4.504 4.470 0.000 0.000 0.290 395 S C 1.530 176.127 174.600 -0.006 0.000 1.290 395 S CA -0.362 57.861 58.200 0.039 0.000 1.069 395 S CB 0.370 63.554 63.200 -0.026 0.000 0.846 395 S HN 0.117 nan 8.310 nan 0.000 0.495 396 L N 5.464 126.646 121.223 -0.068 0.000 2.109 396 L HA -0.048 4.292 4.340 0.000 0.000 0.207 396 L C 2.216 178.957 176.870 -0.215 0.000 1.086 396 L CA 0.931 55.693 54.840 -0.130 0.000 0.760 396 L CB -0.399 41.522 42.059 -0.230 0.000 0.910 396 L HN 0.740 nan 8.230 nan 0.000 0.437 397 I N -0.325 119.928 120.570 -0.529 0.000 2.163 397 I HA -0.289 3.881 4.170 0.000 0.000 0.243 397 I C 2.492 178.464 176.117 -0.241 0.000 1.085 397 I CA 1.624 62.429 61.300 -0.824 0.000 1.347 397 I CB -0.550 36.896 38.000 -0.925 0.000 1.044 397 I HN 0.264 nan 8.210 nan 0.000 0.408 398 T N -0.023 114.449 114.554 -0.136 0.000 2.746 398 T HA -0.161 4.190 4.350 0.000 0.000 0.267 398 T C 1.898 176.610 174.700 0.021 0.000 1.039 398 T CA 1.975 64.060 62.100 -0.026 0.000 1.142 398 T CB -0.371 68.486 68.868 -0.019 0.000 0.866 398 T HN 0.365 nan 8.240 nan 0.000 0.444 399 T N 1.859 116.426 114.554 0.020 0.000 2.684 399 T HA -0.091 4.259 4.350 0.000 0.000 0.267 399 T C 2.174 176.926 174.700 0.087 0.000 1.036 399 T CA 1.081 63.212 62.100 0.051 0.000 1.148 399 T CB -0.534 68.365 68.868 0.051 0.000 0.863 399 T HN 0.154 nan 8.240 nan 0.000 0.436 400 V N 1.009 121.012 119.914 0.148 0.000 2.307 400 V HA -0.125 3.995 4.120 0.000 0.000 0.245 400 V C 2.663 178.876 176.094 0.198 0.000 1.045 400 V CA 1.183 63.613 62.300 0.217 0.000 1.024 400 V CB -0.681 31.418 31.823 0.459 0.000 0.651 400 V HN 0.295 nan 8.190 nan 0.000 0.449 401 V N 0.892 120.951 119.914 0.243 0.000 2.332 401 V HA -0.272 3.849 4.120 0.000 0.000 0.248 401 V C 2.353 178.521 176.094 0.124 0.000 1.055 401 V CA 2.286 64.744 62.300 0.264 0.000 1.038 401 V CB -0.835 31.171 31.823 0.304 0.000 0.651 401 V HN 0.585 nan 8.190 nan 0.000 0.450 402 N N 0.470 119.215 118.700 0.074 0.000 2.142 402 N HA -0.081 4.659 4.740 0.000 0.000 0.186 402 N C 1.865 177.395 175.510 0.033 0.000 1.023 402 N CA 1.589 54.658 53.050 0.032 0.000 0.852 402 N CB -0.567 37.935 38.487 0.024 0.000 0.998 402 N HN 0.486 nan 8.380 nan 0.000 0.424 403 A N 0.963 123.809 122.820 0.044 0.000 1.972 403 A HA -0.026 4.294 4.320 0.000 0.000 0.219 403 A C 2.165 179.752 177.584 0.005 0.000 1.169 403 A CA 0.867 52.922 52.037 0.030 0.000 0.635 403 A CB -0.604 18.419 19.000 0.039 0.000 0.810 403 A HN 0.237 nan 8.150 nan 0.000 0.446 404 L N -1.846 119.369 121.223 -0.014 0.000 2.478 404 L HA 0.164 4.504 4.340 0.000 0.000 0.223 404 L C 1.661 178.541 176.870 0.017 0.000 1.140 404 L CA 0.680 55.458 54.840 -0.102 0.000 0.842 404 L CB -0.044 41.846 42.059 -0.282 0.000 0.953 404 L HN 0.600 nan 8.230 nan 0.000 0.452 405 G N -1.180 107.643 108.800 0.039 0.000 2.273 405 G HA2 0.083 4.044 3.960 0.000 0.000 0.162 405 G HA3 0.083 4.044 3.960 0.000 0.000 0.162 405 G C 0.502 175.405 174.900 0.005 0.000 1.006 405 G CA -0.350 44.779 45.100 0.049 0.000 0.704 405 G HN 0.702 nan 8.290 nan 0.000 0.487 406 G N -1.316 107.467 108.800 -0.028 0.000 2.712 406 G HA2 0.288 4.248 3.960 0.000 0.000 0.683 406 G HA3 0.288 4.248 3.960 0.000 0.000 0.683 406 G C 0.995 175.667 174.900 -0.380 0.000 1.320 406 G CA 0.878 45.895 45.100 -0.139 0.000 0.847 406 G HN 1.827 nan 8.290 nan 0.000 0.553 407 T N -2.092 112.099 114.554 -0.605 0.000 2.977 407 T HA 0.105 4.455 4.350 0.000 0.000 0.271 407 T C 2.488 176.795 174.700 -0.655 0.000 1.105 407 T CA 1.981 63.355 62.100 -1.212 0.000 1.116 407 T CB -0.334 68.087 68.868 -0.744 0.000 0.878 407 T HN 1.986 nan 8.240 nan 0.000 0.509 408 G N 1.477 110.099 108.800 -0.298 0.000 2.471 408 G HA2 -0.023 3.937 3.960 0.000 0.000 0.219 408 G HA3 -0.023 3.937 3.960 0.000 0.000 0.219 408 G C 1.471 176.357 174.900 -0.025 0.000 1.125 408 G CA 0.862 45.890 45.100 -0.119 0.000 0.775 408 G HN 0.787 nan 8.290 nan 0.000 0.548 409 V N -3.231 116.695 119.914 0.020 0.000 3.596 409 V HA 0.438 4.558 4.120 0.000 0.000 0.289 409 V C 0.497 176.790 176.094 0.332 0.000 1.336 409 V CA -1.086 61.316 62.300 0.170 0.000 1.137 409 V CB -0.922 31.064 31.823 0.271 0.000 0.966 409 V HN -0.041 nan 8.190 nan 0.000 0.428 410 F N 2.434 122.450 119.950 0.109 0.000 2.506 410 F HA 0.348 4.875 4.527 0.000 0.000 0.351 410 F C 1.025 176.852 175.800 0.044 0.000 1.136 410 F CA -1.324 56.737 58.000 0.101 0.000 1.298 410 F CB 0.462 39.508 39.000 0.077 0.000 1.145 410 F HN 0.334 nan 8.300 nan 0.000 0.593 411 E N 2.477 122.792 120.200 0.191 0.000 2.414 411 E HA -0.020 4.330 4.350 0.000 0.000 0.263 411 E C -0.942 175.722 176.600 0.107 0.000 1.000 411 E CA -0.392 56.060 56.400 0.087 0.000 0.914 411 E CB 0.505 30.226 29.700 0.035 0.000 0.948 411 E HN 0.373 nan 8.360 nan 0.000 0.444 412 Q N 2.493 122.339 119.800 0.076 0.000 2.348 412 Q HA 0.316 4.656 4.340 0.000 0.000 0.265 412 Q C -1.250 174.777 176.000 0.044 0.000 0.998 412 Q CA -0.404 55.438 55.803 0.065 0.000 0.831 412 Q CB 1.894 30.663 28.738 0.053 0.000 1.251 412 Q HN 0.400 nan 8.270 nan 0.000 0.456 413 S N 2.454 118.177 115.700 0.037 0.000 2.706 413 S HA 0.160 4.630 4.470 0.000 0.000 0.270 413 S C -0.962 173.650 174.600 0.021 0.000 1.163 413 S CA -0.521 57.702 58.200 0.038 0.000 1.042 413 S CB 1.067 64.312 63.200 0.074 0.000 1.079 413 S HN 0.604 nan 8.310 nan 0.000 0.474 414 Q N 3.260 123.067 119.800 0.013 0.000 2.337 414 Q HA 0.200 4.540 4.340 0.000 0.000 0.270 414 Q C 0.612 176.618 176.000 0.010 0.000 1.002 414 Q CA -0.157 55.648 55.803 0.004 0.000 0.888 414 Q CB 0.483 29.218 28.738 -0.005 0.000 1.222 414 Q HN 0.784 nan 8.270 nan 0.000 0.400 415 N N 1.662 120.370 118.700 0.013 0.000 2.322 415 N HA 0.109 4.849 4.740 0.000 0.000 0.270 415 N C -0.997 174.550 175.510 0.061 0.000 1.286 415 N CA -0.470 52.610 53.050 0.049 0.000 0.948 415 N CB 0.529 39.041 38.487 0.042 0.000 1.164 415 N HN 0.502 nan 8.380 nan 0.000 0.551 416 E N -1.162 119.129 120.200 0.151 0.000 2.171 416 E HA 0.388 4.738 4.350 0.000 0.000 0.271 416 E C -0.582 176.172 176.600 0.257 0.000 0.916 416 E CA -0.428 56.065 56.400 0.154 0.000 0.774 416 E CB 0.908 30.744 29.700 0.226 0.000 1.128 416 E HN 0.652 nan 8.360 nan 0.000 0.403 417 L N 2.288 123.612 121.223 0.169 0.000 2.817 417 L HA 0.383 4.723 4.340 0.000 0.000 0.248 417 L C 0.016 177.107 176.870 0.370 0.000 1.133 417 L CA -0.123 54.893 54.840 0.294 0.000 0.935 417 L CB 0.591 42.706 42.059 0.093 0.000 1.266 417 L HN 0.462 nan 8.230 nan 0.000 0.535 418 D N -0.156 120.279 120.400 0.060 0.000 2.329 418 D HA 0.225 4.866 4.640 0.000 0.000 0.232 418 D C -1.131 174.993 176.300 -0.293 0.000 1.088 418 D CA -0.194 53.804 54.000 -0.004 0.000 0.835 418 D CB 0.647 41.432 40.800 -0.026 0.000 1.078 418 D HN -0.067 nan 8.370 nan 0.000 0.495 419 Y N 4.936 125.303 120.300 0.112 0.000 2.658 419 Y HA 0.265 4.815 4.550 0.000 0.000 0.362 419 Y C -1.453 174.483 175.900 0.060 0.000 1.017 419 Y CA -1.712 56.454 58.100 0.110 0.000 1.134 419 Y CB 1.561 40.041 38.460 0.034 0.000 1.144 419 Y HN 0.401 nan 8.280 nan 0.000 0.655 420 P HA -0.160 nan 4.420 nan 0.000 0.223 420 P C 0.764 178.100 177.300 0.060 0.000 1.144 420 P CA 1.425 64.557 63.100 0.055 0.000 0.783 420 P CB 0.365 32.073 31.700 0.013 0.000 0.771 421 V N -3.995 115.983 119.914 0.106 0.000 3.085 421 V HA 0.303 4.423 4.120 0.000 0.000 0.345 421 V C 0.802 176.923 176.094 0.045 0.000 1.397 421 V CA -0.628 61.717 62.300 0.076 0.000 1.165 421 V CB -0.603 31.283 31.823 0.105 0.000 1.153 421 V HN -0.009 nan 8.190 nan 0.000 0.495 422 S N 1.715 117.446 115.700 0.051 0.000 2.562 422 S HA 0.112 4.582 4.470 0.000 0.000 0.281 422 S C 1.380 175.903 174.600 -0.128 0.000 1.333 422 S CA 0.460 58.646 58.200 -0.023 0.000 1.052 422 S CB 1.227 64.433 63.200 0.010 0.000 0.884 422 S HN 0.813 nan 8.310 nan 0.000 0.506 423 Q N 3.057 122.680 119.800 -0.294 0.000 2.369 423 Q HA -0.032 4.308 4.340 0.000 0.000 0.206 423 Q C -0.668 175.057 176.000 -0.458 0.000 0.963 423 Q CA 0.989 56.550 55.803 -0.403 0.000 0.894 423 Q CB -0.278 28.121 28.738 -0.564 0.000 0.965 423 Q HN 0.742 nan 8.270 nan 0.000 0.475 424 Y N 2.423 122.644 120.300 -0.132 0.000 2.452 424 Y HA 0.117 4.667 4.550 0.000 0.000 0.348 424 Y C 0.607 176.404 175.900 -0.171 0.000 0.985 424 Y CA -0.986 57.008 58.100 -0.176 0.000 1.214 424 Y CB 0.839 39.146 38.460 -0.256 0.000 1.136 424 Y HN 0.041 nan 8.280 nan 0.000 0.523 425 D N 1.658 122.052 120.400 -0.009 0.000 2.123 425 D HA -0.211 4.429 4.640 0.000 0.000 0.196 425 D C 1.601 177.858 176.300 -0.072 0.000 0.992 425 D CA 1.667 55.643 54.000 -0.041 0.000 0.833 425 D CB -0.026 40.757 40.800 -0.029 0.000 0.954 425 D HN 0.646 nan 8.370 nan 0.000 0.455 426 N N 1.342 119.972 118.700 -0.116 0.000 2.171 426 N HA -0.140 4.600 4.740 0.000 0.000 0.184 426 N C 2.094 177.474 175.510 -0.218 0.000 1.021 426 N CA 0.556 53.506 53.050 -0.167 0.000 0.854 426 N CB -0.993 37.347 38.487 -0.244 0.000 0.994 426 N HN 0.268 nan 8.380 nan 0.000 0.426 427 L N 0.203 121.253 121.223 -0.289 0.000 2.109 427 L HA 0.069 4.409 4.340 0.000 0.000 0.207 427 L C 2.826 179.509 176.870 -0.311 0.000 1.086 427 L CA 0.832 55.389 54.840 -0.472 0.000 0.760 427 L CB -0.168 41.560 42.059 -0.551 0.000 0.910 427 L HN 0.102 nan 8.230 nan 0.000 0.437 428 R N -0.149 120.265 120.500 -0.143 0.000 2.152 428 R HA -0.138 4.202 4.340 0.000 0.000 0.232 428 R C 0.629 176.910 176.300 -0.031 0.000 1.117 428 R CA 1.435 57.506 56.100 -0.048 0.000 0.981 428 R CB -0.037 30.247 30.300 -0.027 0.000 0.870 428 R HN 0.367 nan 8.270 nan 0.000 0.451 429 N N -0.554 118.113 118.700 -0.055 0.000 2.327 429 N HA 0.147 4.887 4.740 0.000 0.000 0.231 429 N C -0.137 175.369 175.510 -0.007 0.000 1.130 429 N CA 0.729 53.765 53.050 -0.024 0.000 0.845 429 N CB 1.240 39.711 38.487 -0.027 0.000 1.073 429 N HN 0.375 nan 8.380 nan 0.000 0.496 430 G N 0.804 109.606 108.800 0.003 0.000 2.153 430 G HA2 -0.368 3.592 3.960 0.000 0.000 0.252 430 G HA3 -0.368 3.592 3.960 0.000 0.000 0.252 430 G C 0.392 175.378 174.900 0.142 0.000 0.994 430 G CA 0.443 45.618 45.100 0.124 0.000 0.698 430 G HN 0.395 nan 8.290 nan 0.000 0.521 431 M N -0.690 118.893 119.600 -0.028 0.000 2.350 431 M HA -0.153 4.327 4.480 0.000 0.000 0.190 431 M C 0.515 176.824 176.300 0.016 0.000 0.710 431 M CA 0.487 55.769 55.300 -0.030 0.000 0.495 431 M CB -1.041 31.587 32.600 0.047 0.000 1.136 431 M HN 0.496 nan 8.290 nan 0.000 0.901 432 Q N 1.055 120.854 119.800 -0.002 0.000 2.300 432 Q HA 0.470 4.810 4.340 0.000 0.000 0.280 432 Q C 0.879 176.875 176.000 -0.006 0.000 1.033 432 Q CA 1.029 56.834 55.803 0.003 0.000 0.903 432 Q CB 0.497 29.235 28.738 -0.000 0.000 1.195 432 Q HN 0.703 nan 8.270 nan 0.000 0.386 433 T N 0.000 114.551 114.554 -0.005 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 433 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658