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 1w9u_1_A DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.589 177.584 0.008 0.000 1.274 39 A CA 0.000 52.042 52.037 0.009 0.000 0.836 39 A CB 0.000 19.008 19.000 0.013 0.000 0.831 40 S N 0.141 115.849 115.700 0.014 0.000 2.547 40 S HA 0.631 5.101 4.470 0.000 0.000 0.270 40 S C -0.270 174.336 174.600 0.009 0.000 1.150 40 S CA 0.322 58.526 58.200 0.008 0.000 0.850 40 S CB 1.254 64.458 63.200 0.006 0.000 1.118 40 S HN 1.843 nan 8.310 nan 0.000 0.461 41 S N 1.069 116.763 115.700 -0.009 0.000 2.614 41 S HA 0.907 5.377 4.470 0.000 0.000 0.265 41 S C 0.677 175.246 174.600 -0.052 0.000 1.303 41 S CA 0.045 58.230 58.200 -0.025 0.000 1.000 41 S CB 0.518 63.693 63.200 -0.041 0.000 0.935 41 S HN 2.206 nan 8.310 nan 0.000 0.551 42 G N -0.239 108.507 108.800 -0.090 0.000 2.323 42 G HA2 0.371 4.331 3.960 0.000 0.000 0.291 42 G HA3 0.371 4.331 3.960 0.000 0.000 0.291 42 G C -1.864 172.939 174.900 -0.162 0.000 1.278 42 G CA -1.022 43.980 45.100 -0.163 0.000 0.860 42 G HN 0.592 nan 8.290 nan 0.000 0.504 43 Y N 0.821 121.166 120.300 0.076 0.000 2.326 43 Y HA 0.605 5.155 4.550 0.000 0.000 0.333 43 Y C 1.528 177.370 175.900 -0.095 0.000 1.240 43 Y CA 0.037 58.147 58.100 0.017 0.000 1.365 43 Y CB 0.688 39.209 38.460 0.101 0.000 1.289 43 Y HN 0.316 nan 8.280 nan 0.000 0.548 44 R N 0.431 120.919 120.500 -0.021 0.000 2.668 44 R HA 0.595 4.935 4.340 0.000 0.000 0.279 44 R C -0.778 175.379 176.300 -0.238 0.000 0.976 44 R CA -0.935 55.040 56.100 -0.207 0.000 0.978 44 R CB 1.725 31.783 30.300 -0.402 0.000 1.133 44 R HN 0.551 nan 8.270 nan 0.000 0.484 45 S N 1.693 117.221 115.700 -0.287 0.000 2.745 45 S HA 0.358 4.828 4.470 0.000 0.000 0.283 45 S C -0.995 173.658 174.600 0.088 0.000 1.170 45 S CA -0.623 57.521 58.200 -0.093 0.000 1.119 45 S CB 0.709 63.758 63.200 -0.252 0.000 1.035 45 S HN 0.300 nan 8.310 nan 0.000 0.483 46 V N 4.911 124.911 119.914 0.143 0.000 2.513 46 V HA 0.779 4.899 4.120 0.000 0.000 0.299 46 V C -0.186 176.096 176.094 0.312 0.000 1.035 46 V CA -0.672 61.742 62.300 0.191 0.000 0.889 46 V CB 1.617 33.498 31.823 0.097 0.000 0.988 46 V HN 0.612 nan 8.190 nan 0.000 0.440 47 V N 4.793 124.854 119.914 0.245 0.000 2.971 47 V HA 0.576 4.696 4.120 0.000 0.000 0.309 47 V C -1.661 174.503 176.094 0.116 0.000 1.130 47 V CA -0.570 61.902 62.300 0.287 0.000 0.964 47 V CB 2.396 34.392 31.823 0.289 0.000 1.029 47 V HN 0.750 nan 8.190 nan 0.000 0.427 48 Y N 5.077 125.432 120.300 0.092 0.000 2.316 48 Y HA 0.498 5.048 4.550 0.000 0.000 0.331 48 Y C -0.282 175.481 175.900 -0.228 0.000 1.083 48 Y CA 0.047 58.088 58.100 -0.098 0.000 1.206 48 Y CB 1.468 39.742 38.460 -0.310 0.000 1.195 48 Y HN 0.626 nan 8.280 nan 0.000 0.497 49 F N 5.101 124.954 119.950 -0.162 0.000 2.427 49 F HA 0.562 5.089 4.527 0.000 0.000 0.348 49 F C -0.764 174.745 175.800 -0.484 0.000 1.125 49 F CA -1.270 56.594 58.000 -0.226 0.000 0.989 49 F CB 0.628 39.603 39.000 -0.041 0.000 1.165 49 F HN 0.231 nan 8.300 nan 0.000 0.442 50 V N 4.242 123.393 119.914 -1.272 0.000 2.465 50 V HA 0.290 4.411 4.120 0.000 0.000 0.279 50 V C 0.748 176.046 176.094 -1.327 0.000 1.045 50 V CA -0.544 60.841 62.300 -1.524 0.000 0.938 50 V CB 1.198 31.586 31.823 -2.391 0.000 0.986 50 V HN 0.865 nan 8.190 nan 0.000 0.467 51 N N 4.051 122.274 118.700 -0.795 0.000 2.519 51 N HA -0.153 4.587 4.740 0.000 0.000 0.186 51 N C 1.056 176.511 175.510 -0.091 0.000 1.062 51 N CA 1.681 54.573 53.050 -0.262 0.000 0.910 51 N CB -0.640 37.796 38.487 -0.084 0.000 0.958 51 N HN 0.994 nan 8.380 nan 0.000 0.445 52 W N -1.511 119.730 121.300 -0.097 0.000 3.256 52 W HA 0.638 5.298 4.660 0.000 0.000 0.269 52 W C 1.517 177.966 176.519 -0.117 0.000 1.310 52 W CA -0.259 57.132 57.345 0.075 0.000 1.673 52 W CB -0.325 29.232 29.460 0.162 0.000 1.115 52 W HN 0.097 nan 8.180 nan 0.000 0.686 53 A N 2.304 124.765 122.820 -0.597 0.000 2.121 53 A HA -0.093 4.227 4.320 0.000 0.000 0.218 53 A C 1.942 179.359 177.584 -0.277 0.000 1.154 53 A CA 1.420 53.125 52.037 -0.553 0.000 0.679 53 A CB -0.999 17.508 19.000 -0.823 0.000 0.795 53 A HN 0.685 nan 8.150 nan 0.000 0.458 54 I N -4.368 116.038 120.570 -0.272 0.000 3.001 54 I HA -0.044 4.126 4.170 0.000 0.000 0.268 54 I C 1.616 177.615 176.117 -0.196 0.000 1.267 54 I CA 0.572 61.756 61.300 -0.193 0.000 1.472 54 I CB -0.338 37.536 38.000 -0.209 0.000 1.089 54 I HN 0.226 nan 8.210 nan 0.000 0.468 55 Y N 2.127 122.474 120.300 0.078 0.000 3.173 55 Y HA 0.379 4.929 4.550 0.000 0.000 0.210 55 Y C 2.691 178.595 175.900 0.007 0.000 0.894 55 Y CA 0.993 59.139 58.100 0.076 0.000 0.986 55 Y CB -1.348 37.169 38.460 0.096 0.000 1.094 55 Y HN -0.083 nan 8.280 nan 0.000 0.463 56 G N -0.027 108.867 108.800 0.157 0.000 2.442 56 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 56 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 56 G C 1.537 176.333 174.900 -0.173 0.000 1.141 56 G CA 0.916 46.051 45.100 0.059 0.000 0.763 56 G HN 0.313 nan 8.290 nan 0.000 0.554 57 R N -0.331 119.842 120.500 -0.545 0.000 2.280 57 R HA 0.008 4.348 4.340 0.000 0.000 0.207 57 R C 1.135 177.390 176.300 -0.076 0.000 1.043 57 R CA 0.441 56.226 56.100 -0.526 0.000 1.006 57 R CB -0.202 29.692 30.300 -0.677 0.000 0.885 57 R HN 0.361 nan 8.270 nan 0.000 0.467 58 N N 0.866 119.563 118.700 -0.004 0.000 2.714 58 N HA -0.263 4.477 4.740 0.000 0.000 0.252 58 N C -1.400 174.183 175.510 0.122 0.000 1.014 58 N CA 0.756 53.854 53.050 0.080 0.000 0.735 58 N CB -1.182 37.374 38.487 0.115 0.000 0.924 58 N HN 0.437 nan 8.380 nan 0.000 0.540 59 H N 0.154 119.203 119.070 -0.035 0.000 2.505 59 H HA 0.668 5.224 4.556 0.000 0.000 0.338 59 H C -0.534 174.876 175.328 0.137 0.000 1.057 59 H CA -0.644 55.408 56.048 0.006 0.000 1.202 59 H CB 0.656 30.351 29.762 -0.113 0.000 1.466 59 H HN 0.347 nan 8.280 nan 0.000 0.499 60 N N 4.642 123.248 118.700 -0.156 0.000 2.381 60 N HA 0.254 4.994 4.740 0.000 0.000 0.294 60 N C -2.107 173.221 175.510 -0.303 0.000 1.216 60 N CA -1.804 51.233 53.050 -0.022 0.000 0.803 60 N CB 1.878 40.410 38.487 0.074 0.000 1.372 60 N HN 0.363 nan 8.380 nan 0.000 0.500 61 P HA -0.181 nan 4.420 nan 0.000 0.216 61 P C 0.535 177.575 177.300 -0.433 0.000 1.150 61 P CA 1.466 64.123 63.100 -0.739 0.000 0.843 61 P CB 0.230 31.466 31.700 -0.774 0.000 0.787 62 Q N -0.848 118.727 119.800 -0.376 0.000 2.368 62 Q HA -0.149 4.191 4.340 0.000 0.000 0.210 62 Q C 1.428 177.324 176.000 -0.173 0.000 0.982 62 Q CA 1.189 56.834 55.803 -0.264 0.000 0.884 62 Q CB -0.714 27.875 28.738 -0.248 0.000 0.933 62 Q HN 0.361 nan 8.270 nan 0.000 0.460 63 D N -0.425 119.867 120.400 -0.181 0.000 2.347 63 D HA 0.015 4.655 4.640 0.000 0.000 0.213 63 D C 0.063 176.361 176.300 -0.003 0.000 0.985 63 D CA 0.175 54.131 54.000 -0.073 0.000 0.879 63 D CB 0.213 40.981 40.800 -0.053 0.000 0.919 63 D HN 0.266 nan 8.370 nan 0.000 0.526 64 L N 2.798 123.988 121.223 -0.055 0.000 2.490 64 L HA 0.055 4.395 4.340 0.000 0.000 0.274 64 L C -1.608 175.264 176.870 0.003 0.000 1.201 64 L CA -0.952 53.897 54.840 0.014 0.000 0.869 64 L CB 0.154 42.191 42.059 -0.037 0.000 1.123 64 L HN -0.171 nan 8.230 nan 0.000 0.484 65 P HA 0.018 nan 4.420 nan 0.000 0.220 65 P C 1.016 178.333 177.300 0.028 0.000 1.806 65 P CA -0.209 62.901 63.100 0.016 0.000 0.976 65 P CB 0.175 31.879 31.700 0.007 0.000 1.952 66 V N -0.700 119.218 119.914 0.007 0.000 2.453 66 V HA -0.226 3.894 4.120 0.000 0.000 0.252 66 V C 1.905 178.026 176.094 0.045 0.000 1.068 66 V CA 1.592 63.898 62.300 0.009 0.000 1.070 66 V CB -1.166 30.636 31.823 -0.035 0.000 0.664 66 V HN 0.128 nan 8.190 nan 0.000 0.461 67 E N 0.883 121.109 120.200 0.044 0.000 2.347 67 E HA -0.049 4.301 4.350 0.000 0.000 0.196 67 E C 2.034 178.723 176.600 0.149 0.000 1.008 67 E CA 0.836 57.276 56.400 0.066 0.000 0.852 67 E CB -0.156 29.560 29.700 0.026 0.000 0.783 67 E HN 0.709 nan 8.360 nan 0.000 0.505 68 R N -0.059 120.548 120.500 0.178 0.000 2.507 68 R HA 0.323 4.663 4.340 0.000 0.000 0.298 68 R C 0.159 176.700 176.300 0.402 0.000 0.999 68 R CA -0.050 56.246 56.100 0.327 0.000 1.082 68 R CB 0.594 31.004 30.300 0.184 0.000 1.246 68 R HN -0.034 nan 8.270 nan 0.000 0.553 69 L N -0.836 120.536 121.223 0.248 0.000 2.354 69 L HA 0.390 4.730 4.340 0.000 0.000 0.264 69 L C 1.127 177.975 176.870 -0.036 0.000 1.008 69 L CA -0.511 54.375 54.840 0.076 0.000 0.819 69 L CB 2.306 44.413 42.059 0.081 0.000 1.339 69 L HN 0.005 nan 8.230 nan 0.000 0.420 70 T N -4.355 110.096 114.554 -0.171 0.000 2.978 70 T HA 0.257 4.607 4.350 0.000 0.000 0.248 70 T C 0.441 174.883 174.700 -0.431 0.000 1.018 70 T CA 0.177 62.110 62.100 -0.279 0.000 1.026 70 T CB 0.127 68.799 68.868 -0.326 0.000 1.032 70 T HN 0.482 nan 8.240 nan 0.000 0.485 71 H N -0.025 119.050 119.070 0.008 0.000 2.865 71 H HA 0.636 5.192 4.556 0.000 0.000 0.362 71 H C -1.658 173.708 175.328 0.063 0.000 1.114 71 H CA -0.689 55.402 56.048 0.073 0.000 1.208 71 H CB 2.544 32.398 29.762 0.154 0.000 1.727 71 H HN 0.008 nan 8.280 nan 0.000 0.534 72 V N 4.358 124.371 119.914 0.165 0.000 2.448 72 V HA 0.274 4.394 4.120 0.000 0.000 0.295 72 V C -0.037 176.112 176.094 0.091 0.000 1.025 72 V CA -0.682 61.685 62.300 0.113 0.000 0.859 72 V CB 2.033 33.906 31.823 0.084 0.000 0.988 72 V HN 0.471 nan 8.190 nan 0.000 0.431 73 L N 5.088 126.298 121.223 -0.021 0.000 2.276 73 L HA 0.452 4.792 4.340 0.000 0.000 0.286 73 L C -0.925 175.969 176.870 0.041 0.000 1.024 73 L CA -0.634 54.147 54.840 -0.098 0.000 0.826 73 L CB 0.910 42.651 42.059 -0.530 0.000 1.211 73 L HN 0.608 nan 8.230 nan 0.000 0.422 74 Y N 3.666 123.951 120.300 -0.025 0.000 2.452 74 Y HA 0.525 5.075 4.550 0.000 0.000 0.348 74 Y C 0.197 176.089 175.900 -0.014 0.000 0.985 74 Y CA -0.670 57.452 58.100 0.035 0.000 1.214 74 Y CB 0.851 39.373 38.460 0.104 0.000 1.136 74 Y HN 0.615 nan 8.280 nan 0.000 0.523 75 A N 6.011 128.560 122.820 -0.452 0.000 2.325 75 A HA 0.790 5.110 4.320 0.000 0.000 0.333 75 A C -1.768 175.602 177.584 -0.357 0.000 1.155 75 A CA -0.431 51.262 52.037 -0.575 0.000 0.814 75 A CB 0.572 18.762 19.000 -1.351 0.000 1.206 75 A HN 0.617 nan 8.150 nan 0.000 0.482 76 F N 0.166 120.255 119.950 0.231 0.000 2.576 76 F HA 0.657 5.184 4.527 0.000 0.000 0.313 76 F C 0.558 176.485 175.800 0.212 0.000 1.078 76 F CA -0.423 57.747 58.000 0.283 0.000 0.921 76 F CB 2.246 41.503 39.000 0.429 0.000 1.232 76 F HN 0.767 nan 8.300 nan 0.000 0.459 77 A N 2.182 125.194 122.820 0.320 0.000 2.293 77 A HA 0.614 4.934 4.320 0.000 0.000 0.302 77 A C -0.410 177.046 177.584 -0.213 0.000 1.119 77 A CA -0.405 51.630 52.037 -0.004 0.000 0.823 77 A CB 0.683 19.655 19.000 -0.047 0.000 1.097 77 A HN 0.697 nan 8.150 nan 0.000 0.491 78 N N -0.503 117.737 118.700 -0.766 0.000 2.518 78 N HA 0.669 5.409 4.740 0.000 0.000 0.284 78 N C -1.357 173.687 175.510 -0.777 0.000 1.230 78 N CA -0.408 51.986 53.050 -1.093 0.000 0.941 78 N CB 1.670 39.114 38.487 -1.739 0.000 1.219 78 N HN 0.343 nan 8.380 nan 0.000 0.560 79 V N 1.651 121.243 119.914 -0.537 0.000 2.638 79 V HA 0.475 4.595 4.120 0.000 0.000 0.306 79 V C -0.245 175.814 176.094 -0.057 0.000 1.052 79 V CA -0.978 61.172 62.300 -0.249 0.000 0.885 79 V CB 1.754 33.373 31.823 -0.339 0.000 0.999 79 V HN 0.508 nan 8.190 nan 0.000 0.424 80 R N 5.403 125.947 120.500 0.072 0.000 2.296 80 R HA 0.251 4.591 4.340 0.000 0.000 0.323 80 R C -1.583 174.691 176.300 -0.043 0.000 1.067 80 R CA -2.094 54.010 56.100 0.008 0.000 0.946 80 R CB 1.149 31.415 30.300 -0.055 0.000 0.991 80 R HN 0.481 nan 8.270 nan 0.000 0.448 81 P HA -0.142 nan 4.420 nan 0.000 0.218 81 P C 0.330 177.602 177.300 -0.046 0.000 1.149 81 P CA 1.187 64.240 63.100 -0.078 0.000 0.817 81 P CB 0.524 32.170 31.700 -0.088 0.000 0.785 82 E N -0.539 119.637 120.200 -0.040 0.000 2.299 82 E HA -0.030 4.321 4.350 0.000 0.000 0.193 82 E C 1.861 178.451 176.600 -0.017 0.000 0.998 82 E CA 1.614 57.997 56.400 -0.028 0.000 0.851 82 E CB -0.592 29.089 29.700 -0.033 0.000 0.795 82 E HN 0.457 nan 8.360 nan 0.000 0.492 83 T N -4.490 110.054 114.554 -0.017 0.000 2.959 83 T HA 0.344 4.694 4.350 0.000 0.000 0.254 83 T C 1.515 176.232 174.700 0.028 0.000 1.003 83 T CA 0.682 62.780 62.100 -0.003 0.000 0.950 83 T CB 0.781 69.635 68.868 -0.024 0.000 1.090 83 T HN 0.165 nan 8.240 nan 0.000 0.503 84 G N 1.784 110.609 108.800 0.041 0.000 2.159 84 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 84 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 84 G C -0.150 174.804 174.900 0.091 0.000 0.977 84 G CA 0.292 45.467 45.100 0.125 0.000 0.652 84 G HN 0.947 nan 8.290 nan 0.000 0.531 85 E N 0.505 120.714 120.200 0.015 0.000 2.376 85 E HA 0.381 4.731 4.350 0.000 0.000 0.266 85 E C 0.202 176.786 176.600 -0.027 0.000 1.009 85 E CA -0.395 55.990 56.400 -0.025 0.000 0.902 85 E CB 0.658 30.331 29.700 -0.045 0.000 0.972 85 E HN 0.150 nan 8.360 nan 0.000 0.439 86 V N 6.302 126.120 119.914 -0.160 0.000 2.439 86 V HA 0.309 4.429 4.120 0.000 0.000 0.282 86 V C -0.701 175.393 176.094 -0.000 0.000 1.039 86 V CA -0.330 61.824 62.300 -0.244 0.000 0.913 86 V CB 0.315 31.803 31.823 -0.559 0.000 0.983 86 V HN 0.614 nan 8.190 nan 0.000 0.460 87 Y N 3.166 123.355 120.300 -0.184 0.000 2.562 87 Y HA 0.771 5.321 4.550 0.000 0.000 0.345 87 Y C -0.740 175.127 175.900 -0.055 0.000 1.045 87 Y CA -2.075 55.963 58.100 -0.103 0.000 1.028 87 Y CB 1.164 39.565 38.460 -0.099 0.000 1.297 87 Y HN 0.362 nan 8.280 nan 0.000 0.463 88 M N 2.188 121.843 119.600 0.091 0.000 2.243 88 M HA 0.188 4.668 4.480 0.000 0.000 0.341 88 M C 0.898 177.239 176.300 0.068 0.000 1.130 88 M CA 0.406 55.758 55.300 0.088 0.000 1.162 88 M CB 0.795 33.506 32.600 0.185 0.000 1.497 88 M HN 0.981 nan 8.290 nan 0.000 0.456 89 T N -3.141 111.448 114.554 0.058 0.000 3.069 89 T HA 0.144 4.494 4.350 0.000 0.000 0.252 89 T C 0.085 174.905 174.700 0.200 0.000 1.053 89 T CA -0.089 62.059 62.100 0.080 0.000 0.964 89 T CB 0.141 69.046 68.868 0.062 0.000 1.005 89 T HN 0.581 nan 8.240 nan 0.000 0.532 90 D N 1.347 121.894 120.400 0.244 0.000 2.411 90 D HA 0.210 4.850 4.640 0.000 0.000 0.239 90 D C 1.181 177.659 176.300 0.296 0.000 1.307 90 D CA 0.080 54.260 54.000 0.299 0.000 0.930 90 D CB 1.295 42.323 40.800 0.380 0.000 1.395 90 D HN 0.155 nan 8.370 nan 0.000 0.536 91 S N 1.970 117.828 115.700 0.264 0.000 2.383 91 S HA -0.184 4.286 4.470 0.000 0.000 0.229 91 S C 1.910 176.660 174.600 0.249 0.000 1.030 91 S CA 0.590 58.929 58.200 0.231 0.000 1.002 91 S CB -0.494 62.830 63.200 0.208 0.000 0.829 91 S HN 0.622 nan 8.310 nan 0.000 0.467 92 W N 2.533 123.938 121.300 0.175 0.000 2.354 92 W HA 0.067 4.727 4.660 0.000 0.000 0.315 92 W C 2.744 179.366 176.519 0.172 0.000 1.206 92 W CA 1.621 59.071 57.345 0.176 0.000 1.290 92 W CB -0.798 28.781 29.460 0.197 0.000 1.152 92 W HN 0.379 nan 8.180 nan 0.000 0.489 93 A N 0.041 123.047 122.820 0.310 0.000 1.902 93 A HA -0.207 4.113 4.320 0.000 0.000 0.217 93 A C 1.731 179.351 177.584 0.061 0.000 1.181 93 A CA 2.131 54.231 52.037 0.106 0.000 0.623 93 A CB -0.982 18.183 19.000 0.274 0.000 0.818 93 A HN 0.321 nan 8.150 nan 0.000 0.443 94 D N -0.216 120.279 120.400 0.159 0.000 2.091 94 D HA -0.077 4.563 4.640 0.000 0.000 0.199 94 D C 1.730 178.001 176.300 -0.048 0.000 0.980 94 D CA 1.954 56.043 54.000 0.148 0.000 0.831 94 D CB -0.200 40.733 40.800 0.221 0.000 0.987 94 D HN 0.722 nan 8.370 nan 0.000 0.460 95 I N -3.373 117.153 120.570 -0.073 0.000 4.442 95 I HA 0.300 4.470 4.170 0.000 0.000 0.331 95 I C 0.986 177.032 176.117 -0.118 0.000 1.364 95 I CA -0.115 61.082 61.300 -0.171 0.000 1.207 95 I CB 0.515 38.389 38.000 -0.210 0.000 1.298 95 I HN -0.264 nan 8.210 nan 0.000 0.463 96 E N 1.908 122.026 120.200 -0.135 0.000 2.290 96 E HA 0.138 4.488 4.350 0.000 0.000 0.197 96 E C 0.562 176.992 176.600 -0.284 0.000 0.948 96 E CA -0.242 56.107 56.400 -0.085 0.000 0.895 96 E CB 0.481 30.223 29.700 0.070 0.000 0.865 96 E HN 0.277 nan 8.360 nan 0.000 0.486 97 K N 1.768 121.654 120.400 -0.856 0.000 2.491 97 K HA -0.047 4.273 4.320 0.000 0.000 0.279 97 K C -1.043 175.274 176.600 -0.472 0.000 1.026 97 K CA 0.248 55.926 56.287 -1.016 0.000 1.070 97 K CB 0.271 31.869 32.500 -1.502 0.000 0.887 97 K HN -0.030 nan 8.250 nan 0.000 0.481 98 H N 3.249 121.993 119.070 -0.544 0.000 2.594 98 H HA 0.206 4.762 4.556 0.000 0.000 0.304 98 H C -0.914 174.186 175.328 -0.380 0.000 1.068 98 H CA -0.187 55.507 56.048 -0.590 0.000 1.308 98 H CB 0.260 29.370 29.762 -1.086 0.000 1.409 98 H HN 0.430 nan 8.280 nan 0.000 0.460 99 Y N 3.018 123.202 120.300 -0.195 0.000 2.418 99 Y HA 0.312 4.862 4.550 0.000 0.000 0.327 99 Y C -1.763 174.082 175.900 -0.092 0.000 1.309 99 Y CA -2.521 55.516 58.100 -0.104 0.000 1.423 99 Y CB 0.194 38.580 38.460 -0.125 0.000 1.423 99 Y HN 0.540 nan 8.280 nan 0.000 0.532 100 P HA 0.141 nan 4.420 nan 0.000 0.268 100 P C 0.332 177.646 177.300 0.024 0.000 1.204 100 P CA 1.586 64.729 63.100 0.071 0.000 0.768 100 P CB 0.517 32.260 31.700 0.072 0.000 0.842 101 G N 1.829 110.628 108.800 -0.001 0.000 2.194 101 G HA2 -0.168 3.792 3.960 0.000 0.000 0.236 101 G HA3 -0.168 3.792 3.960 0.000 0.000 0.236 101 G C -0.277 174.587 174.900 -0.059 0.000 0.987 101 G CA -0.399 44.688 45.100 -0.021 0.000 0.635 101 G HN 0.510 nan 8.290 nan 0.000 0.520 102 D N 1.289 121.605 120.400 -0.140 0.000 2.359 102 D HA 0.530 5.170 4.640 0.000 0.000 0.230 102 D C 0.357 176.389 176.300 -0.447 0.000 1.118 102 D CA 0.336 54.121 54.000 -0.359 0.000 0.844 102 D CB 1.521 41.910 40.800 -0.684 0.000 1.059 102 D HN 0.199 nan 8.370 nan 0.000 0.493 103 S N 2.014 117.538 115.700 -0.294 0.000 2.576 103 S HA 0.102 4.572 4.470 0.000 0.000 0.276 103 S C 0.540 175.001 174.600 -0.231 0.000 1.339 103 S CA -0.360 57.746 58.200 -0.157 0.000 1.039 103 S CB 0.593 63.799 63.200 0.010 0.000 0.902 103 S HN 0.523 nan 8.310 nan 0.000 0.516 104 W N 1.724 123.045 121.300 0.035 0.000 2.872 104 W HA 0.155 4.815 4.660 0.000 0.000 0.266 104 W C 2.301 178.836 176.519 0.028 0.000 1.276 104 W CA 0.278 57.619 57.345 -0.006 0.000 1.471 104 W CB 0.028 29.439 29.460 -0.081 0.000 1.071 104 W HN 0.844 nan 8.180 nan 0.000 0.619 105 S N -1.701 114.139 115.700 0.234 0.000 2.524 105 S HA 0.075 4.545 4.470 0.000 0.000 0.215 105 S C 0.067 174.743 174.600 0.127 0.000 0.986 105 S CA -0.272 58.025 58.200 0.162 0.000 0.911 105 S CB -0.162 63.114 63.200 0.128 0.000 0.805 105 S HN -0.180 nan 8.310 nan 0.000 0.501 106 D N 3.943 124.421 120.400 0.129 0.000 2.455 106 D HA 0.261 4.901 4.640 0.000 0.000 0.241 106 D C 0.728 177.097 176.300 0.115 0.000 1.138 106 D CA 0.619 54.686 54.000 0.112 0.000 0.877 106 D CB 1.236 42.108 40.800 0.120 0.000 1.187 106 D HN 0.496 nan 8.370 nan 0.000 0.451 107 T N -0.886 113.717 114.554 0.082 0.000 2.847 107 T HA 0.663 5.013 4.350 0.000 0.000 0.279 107 T C 0.686 175.423 174.700 0.062 0.000 0.984 107 T CA -0.112 62.032 62.100 0.073 0.000 0.988 107 T CB 1.394 70.293 68.868 0.053 0.000 1.040 107 T HN 0.642 nan 8.240 nan 0.000 0.528 108 G N 0.810 109.643 108.800 0.054 0.000 2.592 108 G HA2 -0.054 3.906 3.960 0.000 0.000 0.684 108 G HA3 -0.054 3.906 3.960 0.000 0.000 0.684 108 G C -0.765 174.166 174.900 0.052 0.000 1.291 108 G CA -0.530 44.592 45.100 0.037 0.000 0.891 108 G HN 1.049 nan 8.290 nan 0.000 0.544 109 N N 1.311 120.033 118.700 0.037 0.000 2.645 109 N HA 0.336 5.076 4.740 0.000 0.000 0.233 109 N C -0.332 175.250 175.510 0.119 0.000 1.058 109 N CA -0.448 52.643 53.050 0.069 0.000 0.942 109 N CB -0.131 38.357 38.487 0.002 0.000 1.210 109 N HN 0.542 nan 8.380 nan 0.000 0.512 110 N N 1.198 119.928 118.700 0.050 0.000 2.417 110 N HA 0.259 4.999 4.740 0.000 0.000 0.300 110 N C -1.092 174.114 175.510 -0.507 0.000 1.102 110 N CA -0.500 52.422 53.050 -0.215 0.000 0.886 110 N CB 2.366 40.629 38.487 -0.374 0.000 1.203 110 N HN 0.148 nan 8.380 nan 0.000 0.496 111 V N 2.529 121.921 119.914 -0.870 0.000 2.427 111 V HA 0.449 4.569 4.120 0.000 0.000 0.286 111 V C -1.060 174.393 176.094 -1.068 0.000 1.034 111 V CA 0.011 61.673 62.300 -1.063 0.000 0.893 111 V CB 0.298 31.273 31.823 -1.413 0.000 0.982 111 V HN 0.588 nan 8.190 nan 0.000 0.452 112 Y N 4.229 124.259 120.300 -0.450 0.000 3.171 112 Y HA 0.797 5.347 4.550 0.000 0.000 0.271 112 Y C 1.370 177.063 175.900 -0.344 0.000 1.865 112 Y CA 0.325 58.167 58.100 -0.429 0.000 0.855 112 Y CB -0.311 37.785 38.460 -0.607 0.000 1.298 112 Y HN 0.931 nan 8.280 nan 0.000 0.635 113 G N 0.264 109.009 108.800 -0.093 0.000 2.591 113 G HA2 -0.300 3.660 3.960 0.000 0.000 0.278 113 G HA3 -0.300 3.660 3.960 0.000 0.000 0.278 113 G C 0.947 175.838 174.900 -0.015 0.000 1.293 113 G CA 0.020 45.050 45.100 -0.117 0.000 0.930 113 G HN 0.797 nan 8.290 nan 0.000 0.562 114 C N -0.086 119.189 119.300 -0.042 0.000 2.440 114 C HA -0.010 4.450 4.460 0.000 0.000 0.278 114 C C 3.026 177.800 174.990 -0.360 0.000 1.295 114 C CA 1.105 60.035 59.018 -0.147 0.000 1.738 114 C CB -1.391 26.372 27.740 0.038 0.000 1.987 114 C HN 0.517 nan 8.230 nan 0.000 0.492 115 I N 1.665 122.002 120.570 -0.387 0.000 2.163 115 I HA -0.210 3.960 4.170 0.000 0.000 0.243 115 I C 2.537 178.396 176.117 -0.430 0.000 1.085 115 I CA 1.749 62.747 61.300 -0.503 0.000 1.347 115 I CB -1.357 36.338 38.000 -0.509 0.000 1.044 115 I HN 0.465 nan 8.210 nan 0.000 0.408 116 K N 0.480 120.653 120.400 -0.378 0.000 2.057 116 K HA -0.209 4.111 4.320 0.000 0.000 0.207 116 K C 2.109 178.554 176.600 -0.259 0.000 1.049 116 K CA 1.253 57.349 56.287 -0.319 0.000 0.931 116 K CB 0.064 32.380 32.500 -0.308 0.000 0.714 116 K HN 0.224 nan 8.250 nan 0.000 0.440 117 Q N 0.721 120.321 119.800 -0.334 0.000 2.124 117 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 117 Q C 2.252 178.047 176.000 -0.342 0.000 0.977 117 Q CA 1.259 56.828 55.803 -0.389 0.000 0.850 117 Q CB -0.230 28.159 28.738 -0.581 0.000 0.901 117 Q HN 0.400 nan 8.270 nan 0.000 0.429 118 L N -0.777 120.228 121.223 -0.362 0.000 2.093 118 L HA -0.184 4.156 4.340 0.000 0.000 0.208 118 L C 2.364 179.089 176.870 -0.240 0.000 1.085 118 L CA 1.126 55.770 54.840 -0.326 0.000 0.755 118 L CB -0.521 41.312 42.059 -0.376 0.000 0.904 118 L HN 0.163 nan 8.230 nan 0.000 0.435 119 Y N 0.541 120.641 120.300 -0.334 0.000 2.181 119 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 119 Y C 2.296 178.075 175.900 -0.201 0.000 1.146 119 Y CA 1.422 59.358 58.100 -0.274 0.000 1.164 119 Y CB -0.112 38.158 38.460 -0.317 0.000 0.982 119 Y HN 0.002 nan 8.280 nan 0.000 0.515 120 L N -0.520 120.600 121.223 -0.172 0.000 2.083 120 L HA -0.247 4.093 4.340 0.000 0.000 0.209 120 L C 2.330 179.055 176.870 -0.241 0.000 1.083 120 L CA 1.153 55.872 54.840 -0.202 0.000 0.752 120 L CB -0.561 41.409 42.059 -0.148 0.000 0.899 120 L HN 0.301 nan 8.230 nan 0.000 0.433 121 L N -0.537 120.544 121.223 -0.237 0.000 2.141 121 L HA -0.194 4.146 4.340 0.000 0.000 0.209 121 L C 2.500 179.251 176.870 -0.199 0.000 1.094 121 L CA 1.145 55.864 54.840 -0.202 0.000 0.763 121 L CB -0.409 41.530 42.059 -0.199 0.000 0.908 121 L HN 0.195 nan 8.230 nan 0.000 0.437 122 K N 0.256 120.502 120.400 -0.258 0.000 2.209 122 K HA -0.150 4.170 4.320 0.000 0.000 0.204 122 K C 1.982 178.434 176.600 -0.247 0.000 1.048 122 K CA 1.091 57.233 56.287 -0.242 0.000 0.940 122 K CB 0.035 32.361 32.500 -0.290 0.000 0.729 122 K HN 0.318 nan 8.250 nan 0.000 0.451 123 K N 0.167 120.382 120.400 -0.308 0.000 2.228 123 K HA -0.045 4.275 4.320 0.000 0.000 0.202 123 K C 1.980 178.494 176.600 -0.142 0.000 1.051 123 K CA 0.630 56.780 56.287 -0.228 0.000 0.960 123 K CB 0.194 32.551 32.500 -0.238 0.000 0.743 123 K HN 0.056 nan 8.250 nan 0.000 0.458 124 Q N 0.519 120.237 119.800 -0.136 0.000 2.187 124 Q HA -0.015 4.325 4.340 0.000 0.000 0.199 124 Q C 0.316 176.272 176.000 -0.073 0.000 0.957 124 Q CA 0.876 56.622 55.803 -0.095 0.000 0.857 124 Q CB -0.058 28.623 28.738 -0.095 0.000 0.929 124 Q HN 0.123 nan 8.270 nan 0.000 0.453 125 N N 0.493 119.147 118.700 -0.077 0.000 2.576 125 N HA 0.111 4.851 4.740 0.000 0.000 0.269 125 N C 0.069 175.547 175.510 -0.053 0.000 1.058 125 N CA -0.166 52.856 53.050 -0.048 0.000 0.860 125 N CB 0.709 39.178 38.487 -0.029 0.000 1.249 125 N HN -0.229 nan 8.380 nan 0.000 0.525 126 R N 1.723 122.198 120.500 -0.043 0.000 2.285 126 R HA -0.010 4.330 4.340 0.000 0.000 0.213 126 R C 0.544 176.829 176.300 -0.025 0.000 1.068 126 R CA 0.483 56.560 56.100 -0.039 0.000 1.004 126 R CB -0.591 29.692 30.300 -0.030 0.000 0.873 126 R HN 0.541 nan 8.270 nan 0.000 0.467 127 N N 0.237 118.928 118.700 -0.015 0.000 2.270 127 N HA -0.011 4.729 4.740 0.000 0.000 0.198 127 N C -0.632 174.844 175.510 -0.057 0.000 1.117 127 N CA -0.054 52.988 53.050 -0.014 0.000 0.845 127 N CB 0.240 38.747 38.487 0.034 0.000 0.980 127 N HN -0.023 nan 8.380 nan 0.000 0.486 128 L N 1.114 122.304 121.223 -0.056 0.000 2.260 128 L HA 0.428 4.768 4.340 0.000 0.000 0.289 128 L C -0.797 176.033 176.870 -0.067 0.000 1.057 128 L CA -0.373 54.422 54.840 -0.076 0.000 0.811 128 L CB 0.522 42.548 42.059 -0.055 0.000 1.184 128 L HN -0.161 nan 8.230 nan 0.000 0.429 129 K N 3.383 123.721 120.400 -0.104 0.000 2.159 129 K HA 0.657 4.977 4.320 0.000 0.000 0.266 129 K C -1.198 175.460 176.600 0.097 0.000 0.975 129 K CA -0.387 55.909 56.287 0.015 0.000 0.865 129 K CB 2.004 34.523 32.500 0.030 0.000 1.087 129 K HN 0.369 nan 8.250 nan 0.000 0.446 130 V N 4.712 124.722 119.914 0.159 0.000 2.378 130 V HA 0.408 4.528 4.120 0.000 0.000 0.288 130 V C -0.928 175.343 176.094 0.295 0.000 1.016 130 V CA -0.927 61.493 62.300 0.200 0.000 0.840 130 V CB 0.956 32.876 31.823 0.162 0.000 0.994 130 V HN 0.477 nan 8.190 nan 0.000 0.431 131 L N 5.014 126.340 121.223 0.171 0.000 2.334 131 L HA 0.588 4.928 4.340 0.000 0.000 0.273 131 L C -0.373 176.331 176.870 -0.277 0.000 1.013 131 L CA -0.547 54.296 54.840 0.005 0.000 0.816 131 L CB 1.602 43.677 42.059 0.027 0.000 1.278 131 L HN 0.541 nan 8.230 nan 0.000 0.431 132 L N 1.492 122.298 121.223 -0.695 0.000 2.319 132 L HA 0.464 4.804 4.340 0.000 0.000 0.280 132 L C 0.217 176.980 176.870 -0.179 0.000 1.099 132 L CA 0.615 55.005 54.840 -0.749 0.000 0.828 132 L CB 1.114 42.552 42.059 -1.034 0.000 1.150 132 L HN 0.614 nan 8.230 nan 0.000 0.442 133 S N 5.806 121.520 115.700 0.025 0.000 2.457 133 S HA 0.629 5.099 4.470 0.000 0.000 0.289 133 S C -0.350 174.500 174.600 0.418 0.000 1.163 133 S CA -0.622 57.737 58.200 0.264 0.000 1.078 133 S CB 0.090 63.519 63.200 0.381 0.000 0.987 133 S HN 0.542 nan 8.310 nan 0.000 0.482 134 I N 5.014 125.835 120.570 0.418 0.000 2.362 134 I HA 0.650 4.820 4.170 0.000 0.000 0.289 134 I C 0.930 177.336 176.117 0.482 0.000 0.994 134 I CA -0.084 61.448 61.300 0.387 0.000 1.158 134 I CB 1.233 39.426 38.000 0.320 0.000 1.315 134 I HN 0.947 nan 8.210 nan 0.000 0.451 135 G N 4.084 113.041 108.800 0.261 0.000 2.390 135 G HA2 0.370 4.330 3.960 0.000 0.000 0.202 135 G HA3 0.370 4.330 3.960 0.000 0.000 0.202 135 G C -0.046 174.463 174.900 -0.651 0.000 1.210 135 G CA 0.070 45.212 45.100 0.072 0.000 1.271 135 G HN 1.497 nan 8.290 nan 0.000 0.543 136 G N -2.114 106.222 108.800 -0.774 0.000 2.661 136 G HA2 0.097 4.057 3.960 0.000 0.000 0.685 136 G HA3 0.097 4.057 3.960 0.000 0.000 0.685 136 G C 0.719 175.339 174.900 -0.466 0.000 1.298 136 G CA 0.481 44.921 45.100 -1.100 0.000 0.855 136 G HN 1.911 nan 8.290 nan 0.000 0.560 137 W N 0.105 121.126 121.300 -0.465 0.000 2.355 137 W HA -0.130 4.530 4.660 0.000 0.000 0.309 137 W C 2.270 178.599 176.519 -0.316 0.000 1.206 137 W CA 2.721 59.867 57.345 -0.331 0.000 1.284 137 W CB -0.750 28.558 29.460 -0.254 0.000 1.145 137 W HN 0.642 nan 8.180 nan 0.000 0.502 138 T N 0.323 114.735 114.554 -0.237 0.000 2.821 138 T HA -0.225 4.125 4.350 0.000 0.000 0.267 138 T C 1.249 175.777 174.700 -0.287 0.000 1.046 138 T CA 1.653 63.567 62.100 -0.310 0.000 1.139 138 T CB -0.554 68.032 68.868 -0.470 0.000 0.871 138 T HN 0.075 nan 8.240 nan 0.000 0.454 139 Y N 0.815 120.943 120.300 -0.287 0.000 2.500 139 Y HA 0.362 4.912 4.550 0.000 0.000 0.270 139 Y C 2.609 178.224 175.900 -0.475 0.000 1.134 139 Y CA -1.047 56.837 58.100 -0.360 0.000 1.293 139 Y CB -0.760 37.468 38.460 -0.387 0.000 1.063 139 Y HN 0.088 nan 8.280 nan 0.000 0.534 140 S N 0.819 116.348 115.700 -0.286 0.000 2.440 140 S HA -0.105 4.365 4.470 0.000 0.000 0.238 140 S C -0.658 173.760 174.600 -0.303 0.000 1.010 140 S CA 1.083 59.143 58.200 -0.234 0.000 0.972 140 S CB -0.942 62.144 63.200 -0.189 0.000 0.774 140 S HN 0.347 nan 8.310 nan 0.000 0.501 141 P HA 0.008 nan 4.420 nan 0.000 0.225 141 P C 0.778 177.931 177.300 -0.245 0.000 1.148 141 P CA 0.799 63.763 63.100 -0.227 0.000 0.779 141 P CB -0.056 31.534 31.700 -0.184 0.000 0.780 142 N N -1.966 116.524 118.700 -0.349 0.000 2.412 142 N HA 0.046 4.786 4.740 0.000 0.000 0.184 142 N C 1.193 176.421 175.510 -0.469 0.000 1.101 142 N CA 0.493 53.326 53.050 -0.363 0.000 0.881 142 N CB -0.403 37.869 38.487 -0.357 0.000 0.969 142 N HN 0.164 nan 8.380 nan 0.000 0.459 143 F N 1.994 121.559 119.950 -0.642 0.000 2.084 143 F HA -0.029 4.498 4.527 0.000 0.000 0.296 143 F C 2.482 177.743 175.800 -0.898 0.000 1.111 143 F CA 0.856 58.212 58.000 -1.073 0.000 1.224 143 F CB -0.874 36.710 39.000 -2.361 0.000 0.991 143 F HN -0.012 nan 8.300 nan 0.000 0.471 144 A N 0.910 123.475 122.820 -0.426 0.000 1.869 144 A HA -0.203 4.118 4.320 0.000 0.000 0.218 144 A C 0.020 177.583 177.584 -0.034 0.000 1.203 144 A CA 2.272 54.295 52.037 -0.024 0.000 0.638 144 A CB -2.274 16.797 19.000 0.118 0.000 0.831 144 A HN 0.280 nan 8.150 nan 0.000 0.450 145 P HA -0.123 nan 4.420 nan 0.000 0.216 145 P C 1.652 178.928 177.300 -0.041 0.000 1.153 145 P CA 1.985 65.059 63.100 -0.043 0.000 0.848 145 P CB -0.252 31.416 31.700 -0.055 0.000 0.787 146 A N 0.861 123.635 122.820 -0.077 0.000 1.908 146 A HA -0.079 4.241 4.320 0.000 0.000 0.218 146 A C 2.421 180.002 177.584 -0.005 0.000 1.181 146 A CA 2.343 54.363 52.037 -0.028 0.000 0.627 146 A CB -1.557 17.433 19.000 -0.016 0.000 0.818 146 A HN 0.261 nan 8.150 nan 0.000 0.445 147 A N -0.012 122.783 122.820 -0.043 0.000 2.238 147 A HA 0.192 4.512 4.320 0.000 0.000 0.208 147 A C 2.149 179.766 177.584 0.055 0.000 1.177 147 A CA 1.302 53.341 52.037 0.002 0.000 0.804 147 A CB -0.695 18.328 19.000 0.037 0.000 0.823 147 A HN 0.903 nan 8.150 nan 0.000 0.482 148 S N -0.236 115.491 115.700 0.045 0.000 2.474 148 S HA -0.008 4.462 4.470 0.000 0.000 0.235 148 S C 0.983 175.610 174.600 0.045 0.000 0.997 148 S CA 1.008 59.240 58.200 0.053 0.000 0.949 148 S CB -0.781 62.444 63.200 0.042 0.000 0.766 148 S HN 0.789 nan 8.310 nan 0.000 0.517 149 T N -2.007 112.570 114.554 0.039 0.000 2.907 149 T HA 0.492 4.842 4.350 0.000 0.000 0.292 149 T C 0.193 174.918 174.700 0.042 0.000 1.043 149 T CA -0.369 61.753 62.100 0.037 0.000 1.003 149 T CB 1.794 70.680 68.868 0.030 0.000 1.084 149 T HN -0.039 nan 8.240 nan 0.000 0.483 150 D N 1.513 121.938 120.400 0.041 0.000 2.123 150 D HA -0.080 4.560 4.640 0.000 0.000 0.196 150 D C 2.246 178.575 176.300 0.048 0.000 0.992 150 D CA 1.962 55.988 54.000 0.044 0.000 0.833 150 D CB -0.362 40.461 40.800 0.039 0.000 0.954 150 D HN 0.743 nan 8.370 nan 0.000 0.455 151 A N -0.068 122.777 122.820 0.043 0.000 1.902 151 A HA 0.032 4.352 4.320 0.000 0.000 0.217 151 A C 2.363 179.982 177.584 0.057 0.000 1.181 151 A CA 1.955 54.019 52.037 0.044 0.000 0.623 151 A CB -1.300 17.720 19.000 0.032 0.000 0.818 151 A HN 0.375 nan 8.150 nan 0.000 0.443 152 G N -0.503 108.330 108.800 0.056 0.000 2.421 152 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 152 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 152 G C 1.770 176.740 174.900 0.117 0.000 1.171 152 G CA 0.854 45.999 45.100 0.075 0.000 0.775 152 G HN 0.562 nan 8.290 nan 0.000 0.543 153 R N 0.363 120.915 120.500 0.087 0.000 2.081 153 R HA -0.007 4.333 4.340 0.000 0.000 0.235 153 R C 2.626 179.011 176.300 0.140 0.000 1.131 153 R CA 1.356 57.507 56.100 0.085 0.000 0.960 153 R CB -0.233 30.095 30.300 0.046 0.000 0.856 153 R HN 0.295 nan 8.270 nan 0.000 0.436 154 K N 0.122 120.588 120.400 0.111 0.000 2.097 154 K HA -0.112 4.208 4.320 0.000 0.000 0.205 154 K C 1.804 178.478 176.600 0.124 0.000 1.050 154 K CA 1.271 57.623 56.287 0.109 0.000 0.938 154 K CB -0.133 32.412 32.500 0.076 0.000 0.718 154 K HN 0.042 nan 8.250 nan 0.000 0.442 155 N N 0.583 119.356 118.700 0.121 0.000 2.270 155 N HA -0.129 4.611 4.740 0.000 0.000 0.181 155 N C 1.458 177.049 175.510 0.134 0.000 1.016 155 N CA 0.652 53.761 53.050 0.099 0.000 0.870 155 N CB -0.101 38.427 38.487 0.069 0.000 0.979 155 N HN 0.067 nan 8.380 nan 0.000 0.431 156 F N 1.130 121.098 119.950 0.031 0.000 2.069 156 F HA -0.081 4.446 4.527 0.000 0.000 0.298 156 F C 2.125 177.951 175.800 0.044 0.000 1.113 156 F CA 1.697 59.720 58.000 0.039 0.000 1.214 156 F CB -0.765 38.269 39.000 0.057 0.000 0.978 156 F HN 0.098 nan 8.300 nan 0.000 0.474 157 A N 0.157 123.219 122.820 0.403 0.000 1.877 157 A HA -0.230 4.090 4.320 0.000 0.000 0.216 157 A C 2.336 179.985 177.584 0.108 0.000 1.186 157 A CA 1.891 54.086 52.037 0.263 0.000 0.620 157 A CB -0.910 18.217 19.000 0.212 0.000 0.822 157 A HN 0.486 nan 8.150 nan 0.000 0.443 158 K N -0.397 120.054 120.400 0.085 0.000 2.026 158 K HA -0.170 4.150 4.320 0.000 0.000 0.208 158 K C 2.163 178.761 176.600 -0.003 0.000 1.048 158 K CA 2.128 58.439 56.287 0.041 0.000 0.929 158 K CB -0.367 32.158 32.500 0.043 0.000 0.713 158 K HN 0.632 nan 8.250 nan 0.000 0.439 159 T N -1.669 112.871 114.554 -0.024 0.000 2.904 159 T HA 0.036 4.386 4.350 0.000 0.000 0.267 159 T C 2.029 176.674 174.700 -0.092 0.000 1.059 159 T CA 0.864 62.930 62.100 -0.058 0.000 1.137 159 T CB -0.249 68.578 68.868 -0.069 0.000 0.879 159 T HN 0.248 nan 8.240 nan 0.000 0.467 160 A N 1.066 123.802 122.820 -0.139 0.000 1.930 160 A HA 0.149 4.469 4.320 0.000 0.000 0.217 160 A C 2.557 180.085 177.584 -0.093 0.000 1.175 160 A CA 1.274 53.221 52.037 -0.151 0.000 0.627 160 A CB -0.929 17.951 19.000 -0.200 0.000 0.815 160 A HN 0.406 nan 8.150 nan 0.000 0.443 161 V N 0.177 120.041 119.914 -0.083 0.000 2.667 161 V HA -0.175 3.945 4.120 0.000 0.000 0.252 161 V C 2.506 178.476 176.094 -0.207 0.000 1.065 161 V CA 2.220 64.427 62.300 -0.154 0.000 1.083 161 V CB -0.490 31.272 31.823 -0.102 0.000 0.692 161 V HN 0.620 nan 8.190 nan 0.000 0.468 162 K N 0.772 121.101 120.400 -0.117 0.000 2.057 162 K HA -0.089 4.231 4.320 0.000 0.000 0.206 162 K C 1.885 178.434 176.600 -0.085 0.000 1.050 162 K CA 1.609 57.836 56.287 -0.100 0.000 0.935 162 K CB -0.529 31.938 32.500 -0.055 0.000 0.715 162 K HN 0.393 nan 8.250 nan 0.000 0.439 163 L N 0.374 121.574 121.223 -0.039 0.000 2.046 163 L HA -0.147 4.193 4.340 0.000 0.000 0.208 163 L C 2.471 179.383 176.870 0.070 0.000 1.077 163 L CA 1.242 56.110 54.840 0.047 0.000 0.747 163 L CB -0.496 41.622 42.059 0.098 0.000 0.896 163 L HN 0.259 nan 8.230 nan 0.000 0.432 164 L N 0.126 121.364 121.223 0.026 0.000 2.017 164 L HA -0.278 4.062 4.340 0.000 0.000 0.208 164 L C 2.837 179.599 176.870 -0.180 0.000 1.073 164 L CA 1.747 56.592 54.840 0.007 0.000 0.745 164 L CB -0.313 41.643 42.059 -0.172 0.000 0.894 164 L HN 0.408 nan 8.230 nan 0.000 0.432 165 Q N -1.548 118.064 119.800 -0.314 0.000 2.224 165 Q HA -0.195 4.145 4.340 0.000 0.000 0.203 165 Q C 1.192 177.180 176.000 -0.020 0.000 0.970 165 Q CA 1.633 57.320 55.803 -0.193 0.000 0.865 165 Q CB -0.219 28.320 28.738 -0.331 0.000 0.922 165 Q HN 0.491 nan 8.270 nan 0.000 0.445 166 D N 0.997 121.336 120.400 -0.100 0.000 2.201 166 D HA 0.064 4.704 4.640 0.000 0.000 0.209 166 D C 1.777 178.008 176.300 -0.115 0.000 0.961 166 D CA 0.749 54.705 54.000 -0.073 0.000 0.861 166 D CB 0.190 40.958 40.800 -0.055 0.000 0.997 166 D HN 0.263 nan 8.370 nan 0.000 0.486 167 L N -0.294 120.753 121.223 -0.293 0.000 2.592 167 L HA 0.262 4.602 4.340 0.000 0.000 0.227 167 L C 1.081 177.345 176.870 -1.010 0.000 1.127 167 L CA 0.247 54.719 54.840 -0.613 0.000 0.884 167 L CB 0.045 41.708 42.059 -0.659 0.000 1.065 167 L HN 0.065 nan 8.230 nan 0.000 0.457 168 G N 0.118 108.237 108.800 -1.136 0.000 2.212 168 G HA2 -0.276 3.684 3.960 0.000 0.000 0.255 168 G HA3 -0.276 3.684 3.960 0.000 0.000 0.255 168 G C -0.082 174.311 174.900 -0.845 0.000 1.062 168 G CA -0.415 43.720 45.100 -1.608 0.000 0.815 168 G HN 0.101 nan 8.290 nan 0.000 0.497 169 F N 0.100 119.865 119.950 -0.308 0.000 2.370 169 F HA 0.441 4.968 4.527 0.000 0.000 0.324 169 F C 1.356 177.257 175.800 0.168 0.000 1.116 169 F CA -0.928 57.040 58.000 -0.054 0.000 1.123 169 F CB 0.779 39.736 39.000 -0.072 0.000 1.238 169 F HN 0.020 nan 8.300 nan 0.000 0.536 170 D N 0.438 121.111 120.400 0.456 0.000 2.349 170 D HA 0.283 4.923 4.640 0.000 0.000 0.214 170 D C 0.806 177.390 176.300 0.474 0.000 1.063 170 D CA 0.515 54.837 54.000 0.536 0.000 0.847 170 D CB 0.798 41.825 40.800 0.379 0.000 0.933 170 D HN 0.678 nan 8.370 nan 0.000 0.513 171 G N 0.094 109.056 108.800 0.271 0.000 2.325 171 G HA2 0.410 4.370 3.960 0.000 0.000 0.295 171 G HA3 0.410 4.370 3.960 0.000 0.000 0.295 171 G C -2.050 172.861 174.900 0.017 0.000 1.274 171 G CA -0.833 44.353 45.100 0.143 0.000 0.857 171 G HN 0.031 nan 8.290 nan 0.000 0.499 172 L N 0.214 121.432 121.223 -0.009 0.000 2.401 172 L HA 0.642 4.982 4.340 0.000 0.000 0.266 172 L C -1.433 175.430 176.870 -0.012 0.000 0.991 172 L CA -0.818 54.005 54.840 -0.028 0.000 0.818 172 L CB 2.523 44.595 42.059 0.022 0.000 1.321 172 L HN 0.693 nan 8.230 nan 0.000 0.413 173 D N 2.270 122.687 120.400 0.029 0.000 2.498 173 D HA 0.617 5.257 4.640 0.000 0.000 0.247 173 D C -1.171 175.251 176.300 0.203 0.000 1.070 173 D CA -0.221 53.819 54.000 0.067 0.000 0.842 173 D CB 1.699 42.543 40.800 0.074 0.000 1.361 173 D HN 0.339 nan 8.370 nan 0.000 0.484 174 I N 2.778 123.476 120.570 0.214 0.000 2.389 174 I HA 0.281 4.451 4.170 0.000 0.000 0.288 174 I C -0.840 175.435 176.117 0.264 0.000 0.999 174 I CA -0.796 60.681 61.300 0.296 0.000 1.129 174 I CB 1.814 39.997 38.000 0.306 0.000 1.288 174 I HN 0.280 nan 8.210 nan 0.000 0.444 175 D N 6.400 126.973 120.400 0.288 0.000 2.485 175 D HA 0.116 4.756 4.640 0.000 0.000 0.256 175 D C -0.923 175.415 176.300 0.064 0.000 1.141 175 D CA -0.167 53.968 54.000 0.224 0.000 0.942 175 D CB 0.647 41.650 40.800 0.337 0.000 1.003 175 D HN 0.322 nan 8.370 nan 0.000 0.507 176 W N 2.646 123.673 121.300 -0.454 0.000 2.357 176 W HA 0.283 4.943 4.660 0.000 0.000 0.317 176 W C -0.562 175.661 176.519 -0.493 0.000 1.101 176 W CA -0.906 55.975 57.345 -0.773 0.000 1.380 176 W CB 0.234 28.800 29.460 -1.490 0.000 1.266 176 W HN 0.200 nan 8.180 nan 0.000 0.419 177 E N 6.392 126.488 120.200 -0.173 0.000 2.173 177 E HA 0.256 4.606 4.350 0.000 0.000 0.249 177 E C -1.446 174.749 176.600 -0.675 0.000 0.923 177 E CA -0.282 55.472 56.400 -1.078 0.000 0.754 177 E CB 0.838 29.852 29.700 -1.143 0.000 1.177 177 E HN 0.244 nan 8.360 nan 0.000 0.430 178 Y N 0.202 120.543 120.300 0.068 0.000 2.597 178 Y HA 0.322 4.872 4.550 0.000 0.000 0.340 178 Y C -2.494 173.252 175.900 -0.255 0.000 1.097 178 Y CA -3.016 55.047 58.100 -0.063 0.000 1.037 178 Y CB 0.996 39.416 38.460 -0.068 0.000 1.305 178 Y HN 0.274 nan 8.280 nan 0.000 0.463 179 P HA 0.091 nan 4.420 nan 0.000 0.264 179 P C -0.149 177.043 177.300 -0.180 0.000 1.193 179 P CA 0.411 63.114 63.100 -0.663 0.000 0.763 179 P CB 0.653 31.839 31.700 -0.857 0.000 0.810 180 E N 1.768 121.936 120.200 -0.053 0.000 2.415 180 E HA 0.008 4.358 4.350 0.000 0.000 0.197 180 E C 0.345 176.935 176.600 -0.017 0.000 1.007 180 E CA 0.325 56.724 56.400 -0.002 0.000 0.890 180 E CB 0.030 29.758 29.700 0.046 0.000 0.891 180 E HN 0.575 nan 8.360 nan 0.000 0.496 181 N N -1.103 117.575 118.700 -0.038 0.000 3.039 181 N HA 0.005 4.745 4.740 0.000 0.000 0.257 181 N C -0.219 175.263 175.510 -0.046 0.000 1.497 181 N CA -0.602 52.434 53.050 -0.023 0.000 0.861 181 N CB 0.488 38.978 38.487 0.006 0.000 1.479 181 N HN -0.255 nan 8.380 nan 0.000 0.547 182 D N -1.155 119.242 120.400 -0.005 0.000 2.144 182 D HA -0.183 4.457 4.640 0.000 0.000 0.199 182 D C 1.465 177.759 176.300 -0.009 0.000 0.984 182 D CA 1.505 55.519 54.000 0.022 0.000 0.834 182 D CB 0.253 41.111 40.800 0.097 0.000 0.955 182 D HN 0.560 nan 8.370 nan 0.000 0.465 183 Q N 0.257 120.064 119.800 0.011 0.000 2.050 183 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 183 Q C 2.074 178.078 176.000 0.007 0.000 0.980 183 Q CA 1.633 57.451 55.803 0.025 0.000 0.840 183 Q CB -0.201 28.562 28.738 0.042 0.000 0.898 183 Q HN 0.419 nan 8.270 nan 0.000 0.424 184 Q N -0.846 118.948 119.800 -0.010 0.000 2.079 184 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 184 Q C 2.027 177.899 176.000 -0.215 0.000 0.974 184 Q CA 1.283 57.075 55.803 -0.017 0.000 0.840 184 Q CB -0.245 28.488 28.738 -0.008 0.000 0.898 184 Q HN 0.504 nan 8.270 nan 0.000 0.430 185 A N 1.254 123.891 122.820 -0.306 0.000 1.902 185 A HA -0.256 4.064 4.320 0.000 0.000 0.217 185 A C 1.778 179.069 177.584 -0.487 0.000 1.181 185 A CA 1.837 53.592 52.037 -0.470 0.000 0.623 185 A CB -0.744 17.860 19.000 -0.660 0.000 0.818 185 A HN 0.425 nan 8.150 nan 0.000 0.443 186 N N -0.073 118.417 118.700 -0.351 0.000 2.106 186 N HA -0.155 4.585 4.740 0.000 0.000 0.188 186 N C 1.139 176.660 175.510 0.019 0.000 1.029 186 N CA 1.753 54.762 53.050 -0.069 0.000 0.848 186 N CB -0.208 38.332 38.487 0.088 0.000 1.007 186 N HN 0.358 nan 8.380 nan 0.000 0.423 187 D N -0.476 119.952 120.400 0.048 0.000 2.178 187 D HA -0.132 4.508 4.640 0.000 0.000 0.202 187 D C 1.473 177.897 176.300 0.207 0.000 0.974 187 D CA 0.471 54.545 54.000 0.124 0.000 0.841 187 D CB -0.368 40.532 40.800 0.167 0.000 0.953 187 D HN 0.276 nan 8.370 nan 0.000 0.478 188 F N 1.600 121.526 119.950 -0.040 0.000 2.134 188 F HA -0.156 4.371 4.527 0.000 0.000 0.299 188 F C 2.162 177.915 175.800 -0.078 0.000 1.097 188 F CA 0.520 58.487 58.000 -0.055 0.000 1.264 188 F CB -0.660 38.124 39.000 -0.360 0.000 1.001 188 F HN -0.207 nan 8.300 nan 0.000 0.479 189 V N 0.733 120.650 119.914 0.006 0.000 2.343 189 V HA -0.309 3.811 4.120 0.000 0.000 0.247 189 V C 2.646 178.737 176.094 -0.005 0.000 1.051 189 V CA 1.831 64.089 62.300 -0.069 0.000 1.036 189 V CB -0.780 31.044 31.823 0.002 0.000 0.654 189 V HN 0.296 nan 8.190 nan 0.000 0.451 190 L N -0.861 120.389 121.223 0.046 0.000 2.083 190 L HA -0.174 4.166 4.340 0.000 0.000 0.209 190 L C 2.435 179.331 176.870 0.043 0.000 1.083 190 L CA 1.109 55.978 54.840 0.048 0.000 0.752 190 L CB -0.588 41.506 42.059 0.060 0.000 0.899 190 L HN 0.345 nan 8.230 nan 0.000 0.433 191 L N -0.034 121.225 121.223 0.060 0.000 2.017 191 L HA -0.187 4.153 4.340 0.000 0.000 0.208 191 L C 2.347 179.218 176.870 0.002 0.000 1.073 191 L CA 1.695 56.539 54.840 0.006 0.000 0.745 191 L CB -0.418 41.636 42.059 -0.008 0.000 0.894 191 L HN 0.078 nan 8.230 nan 0.000 0.432 192 L N -0.500 120.722 121.223 -0.001 0.000 2.042 192 L HA -0.248 4.092 4.340 0.000 0.000 0.210 192 L C 2.629 179.491 176.870 -0.013 0.000 1.076 192 L CA 1.576 56.387 54.840 -0.049 0.000 0.749 192 L CB -0.648 41.293 42.059 -0.196 0.000 0.893 192 L HN 0.277 nan 8.230 nan 0.000 0.432 193 K N 0.245 120.642 120.400 -0.005 0.000 2.032 193 K HA -0.192 4.128 4.320 0.000 0.000 0.209 193 K C 2.037 178.664 176.600 0.044 0.000 1.048 193 K CA 1.401 57.700 56.287 0.019 0.000 0.927 193 K CB -0.098 32.415 32.500 0.023 0.000 0.712 193 K HN 0.117 nan 8.250 nan 0.000 0.441 194 E N 0.051 120.282 120.200 0.053 0.000 2.077 194 E HA -0.125 4.225 4.350 0.000 0.000 0.193 194 E C 2.103 178.763 176.600 0.101 0.000 0.989 194 E CA 1.263 57.709 56.400 0.076 0.000 0.800 194 E CB -0.390 29.360 29.700 0.084 0.000 0.746 194 E HN 0.162 nan 8.360 nan 0.000 0.452 195 V N 1.306 121.287 119.914 0.112 0.000 2.295 195 V HA -0.241 3.879 4.120 0.000 0.000 0.246 195 V C 2.521 178.678 176.094 0.106 0.000 1.049 195 V CA 1.821 64.206 62.300 0.142 0.000 1.024 195 V CB -0.488 31.439 31.823 0.174 0.000 0.648 195 V HN 0.115 nan 8.190 nan 0.000 0.447 196 R N 0.698 121.245 120.500 0.079 0.000 2.083 196 R HA -0.159 4.181 4.340 0.000 0.000 0.237 196 R C 2.319 178.679 176.300 0.100 0.000 1.137 196 R CA 2.530 58.678 56.100 0.080 0.000 0.951 196 R CB -1.288 29.048 30.300 0.060 0.000 0.851 196 R HN 0.514 nan 8.270 nan 0.000 0.434 197 T N 0.214 114.821 114.554 0.090 0.000 2.746 197 T HA -0.117 4.233 4.350 0.000 0.000 0.267 197 T C 1.755 176.520 174.700 0.109 0.000 1.039 197 T CA 1.569 63.725 62.100 0.092 0.000 1.142 197 T CB -0.513 68.401 68.868 0.077 0.000 0.866 197 T HN 0.451 nan 8.240 nan 0.000 0.444 198 A N 1.003 123.891 122.820 0.113 0.000 1.930 198 A HA 0.056 4.376 4.320 0.000 0.000 0.217 198 A C 2.305 179.985 177.584 0.160 0.000 1.175 198 A CA 1.069 53.180 52.037 0.124 0.000 0.627 198 A CB -0.780 18.286 19.000 0.110 0.000 0.815 198 A HN 0.467 nan 8.150 nan 0.000 0.443 199 L N -0.460 120.857 121.223 0.157 0.000 2.046 199 L HA -0.190 4.150 4.340 0.000 0.000 0.208 199 L C 2.023 179.072 176.870 0.299 0.000 1.077 199 L CA 1.455 56.424 54.840 0.216 0.000 0.747 199 L CB -0.615 41.553 42.059 0.182 0.000 0.896 199 L HN 0.316 nan 8.230 nan 0.000 0.432 200 D N -0.610 119.918 120.400 0.213 0.000 2.144 200 D HA -0.126 4.514 4.640 0.000 0.000 0.200 200 D C 2.388 178.781 176.300 0.156 0.000 0.978 200 D CA 1.203 55.315 54.000 0.186 0.000 0.833 200 D CB 0.007 40.892 40.800 0.141 0.000 0.961 200 D HN 0.156 nan 8.370 nan 0.000 0.470 201 S N -0.069 115.719 115.700 0.148 0.000 2.368 201 S HA -0.158 4.312 4.470 0.000 0.000 0.224 201 S C 1.832 176.502 174.600 0.117 0.000 1.029 201 S CA 0.473 58.741 58.200 0.113 0.000 0.988 201 S CB -0.349 62.915 63.200 0.107 0.000 0.838 201 S HN 0.348 nan 8.310 nan 0.000 0.462 202 Y N 2.215 122.569 120.300 0.089 0.000 2.145 202 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 202 Y C 2.723 178.706 175.900 0.139 0.000 1.145 202 Y CA 1.577 59.727 58.100 0.083 0.000 1.148 202 Y CB -0.848 37.638 38.460 0.042 0.000 0.981 202 Y HN 0.243 nan 8.280 nan 0.000 0.507 203 S N 0.018 115.765 115.700 0.079 0.000 2.356 203 S HA -0.190 4.280 4.470 0.000 0.000 0.223 203 S C 2.301 176.856 174.600 -0.075 0.000 1.032 203 S CA 1.336 59.572 58.200 0.059 0.000 1.005 203 S CB -0.937 62.403 63.200 0.233 0.000 0.867 203 S HN 0.666 nan 8.310 nan 0.000 0.449 204 A N 0.972 123.779 122.820 -0.022 0.000 1.940 204 A HA 0.114 4.434 4.320 0.000 0.000 0.219 204 A C 2.347 179.889 177.584 -0.071 0.000 1.176 204 A CA 2.012 54.031 52.037 -0.030 0.000 0.631 204 A CB -1.110 17.893 19.000 0.005 0.000 0.814 204 A HN 0.759 nan 8.150 nan 0.000 0.446 205 A N -0.934 121.819 122.820 -0.111 0.000 1.984 205 A HA 0.077 4.397 4.320 0.000 0.000 0.214 205 A C 1.478 178.953 177.584 -0.182 0.000 1.173 205 A CA 1.373 53.339 52.037 -0.119 0.000 0.673 205 A CB -0.160 18.791 19.000 -0.081 0.000 0.830 205 A HN 0.605 nan 8.150 nan 0.000 0.453 206 N N -1.861 116.630 118.700 -0.348 0.000 2.143 206 N HA 0.368 5.108 4.740 0.000 0.000 0.222 206 N C 0.424 175.762 175.510 -0.287 0.000 1.264 206 N CA 0.645 53.487 53.050 -0.347 0.000 0.897 206 N CB 1.034 39.236 38.487 -0.474 0.000 1.092 206 N HN 0.317 nan 8.380 nan 0.000 0.516 207 A N 0.208 122.882 122.820 -0.243 0.000 2.609 207 A HA 0.617 4.937 4.320 0.000 0.000 0.286 207 A C 1.229 178.746 177.584 -0.111 0.000 1.138 207 A CA 0.082 52.046 52.037 -0.122 0.000 0.960 207 A CB -0.340 18.679 19.000 0.032 0.000 1.208 207 A HN 0.145 nan 8.150 nan 0.000 0.541 208 G N -0.716 108.025 108.800 -0.099 0.000 2.283 208 G HA2 0.102 4.062 3.960 0.000 0.000 0.280 208 G HA3 0.102 4.062 3.960 0.000 0.000 0.280 208 G C 1.559 176.417 174.900 -0.070 0.000 1.029 208 G CA 1.129 46.184 45.100 -0.074 0.000 0.840 208 G HN 2.187 nan 8.290 nan 0.000 0.505 209 G N -1.657 107.102 108.800 -0.068 0.000 2.176 209 G HA2 -0.115 3.845 3.960 0.000 0.000 0.253 209 G HA3 -0.115 3.845 3.960 0.000 0.000 0.253 209 G C 0.472 175.319 174.900 -0.088 0.000 0.979 209 G CA 1.076 46.146 45.100 -0.049 0.000 0.641 209 G HN 1.964 nan 8.290 nan 0.000 0.530 210 Q N 0.639 120.328 119.800 -0.185 0.000 2.368 210 Q HA 0.214 4.554 4.340 0.000 0.000 0.331 210 Q C 0.263 176.015 176.000 -0.412 0.000 1.086 210 Q CA 0.415 56.018 55.803 -0.334 0.000 1.031 210 Q CB 0.061 28.473 28.738 -0.543 0.000 1.125 210 Q HN 0.630 nan 8.270 nan 0.000 0.389 211 H N 4.698 123.570 119.070 -0.329 0.000 2.934 211 H HA 0.268 4.824 4.556 0.000 0.000 0.273 211 H C -1.167 174.031 175.328 -0.216 0.000 1.121 211 H CA -0.342 55.589 56.048 -0.195 0.000 1.451 211 H CB -0.187 29.538 29.762 -0.062 0.000 1.469 211 H HN 0.473 nan 8.280 nan 0.000 0.476 212 F N 4.773 124.556 119.950 -0.279 0.000 2.384 212 F HA 0.229 4.756 4.527 0.000 0.000 0.338 212 F C 0.128 175.684 175.800 -0.406 0.000 1.103 212 F CA -0.634 57.255 58.000 -0.186 0.000 1.157 212 F CB 0.669 39.668 39.000 -0.000 0.000 1.167 212 F HN 0.383 nan 8.300 nan 0.000 0.529 213 L N 3.462 124.694 121.223 0.016 0.000 2.399 213 L HA 0.485 4.825 4.340 0.000 0.000 0.266 213 L C -0.811 176.023 176.870 -0.060 0.000 1.114 213 L CA -0.849 53.959 54.840 -0.053 0.000 0.804 213 L CB 1.142 43.232 42.059 0.052 0.000 1.146 213 L HN 0.411 nan 8.230 nan 0.000 0.451 214 L N 2.200 123.348 121.223 -0.125 0.000 2.441 214 L HA 0.595 4.935 4.340 0.000 0.000 0.270 214 L C -0.250 176.445 176.870 -0.291 0.000 0.973 214 L CA 0.171 54.928 54.840 -0.139 0.000 0.842 214 L CB 1.773 43.786 42.059 -0.075 0.000 1.239 214 L HN 0.777 nan 8.230 nan 0.000 0.406 215 T N 1.844 116.199 114.554 -0.332 0.000 2.864 215 T HA 0.924 5.274 4.350 0.000 0.000 0.289 215 T C -0.556 173.984 174.700 -0.266 0.000 1.082 215 T CA -0.216 61.600 62.100 -0.473 0.000 1.009 215 T CB 1.734 70.153 68.868 -0.748 0.000 1.234 215 T HN 0.999 nan 8.240 nan 0.000 0.526 216 V N -2.262 117.499 119.914 -0.256 0.000 3.049 216 V HA 0.964 5.084 4.120 0.000 0.000 0.309 216 V C -0.332 175.823 176.094 0.102 0.000 1.148 216 V CA -1.337 60.928 62.300 -0.057 0.000 0.990 216 V CB 1.195 32.919 31.823 -0.165 0.000 1.039 216 V HN 1.507 nan 8.190 nan 0.000 0.430 217 A N 2.519 125.486 122.820 0.245 0.000 2.301 217 A HA 0.910 5.230 4.320 0.000 0.000 0.298 217 A C 0.320 178.095 177.584 0.318 0.000 1.185 217 A CA 0.146 52.379 52.037 0.326 0.000 0.830 217 A CB 0.628 19.878 19.000 0.417 0.000 1.112 217 A HN 1.961 nan 8.150 nan 0.000 0.508 218 S N 2.626 118.526 115.700 0.333 0.000 2.568 218 S HA 0.839 5.309 4.470 0.000 0.000 0.293 218 S C -3.044 171.757 174.600 0.334 0.000 1.089 218 S CA -1.549 56.895 58.200 0.408 0.000 0.945 218 S CB 2.058 65.621 63.200 0.605 0.000 1.077 218 S HN 0.563 nan 8.310 nan 0.000 0.485 219 P HA 0.343 nan 4.420 nan 0.000 0.274 219 P C 0.029 177.442 177.300 0.189 0.000 1.237 219 P CA -0.465 62.748 63.100 0.188 0.000 0.793 219 P CB 1.166 32.863 31.700 -0.006 0.000 0.977 220 A N 1.785 124.651 122.820 0.076 0.000 2.252 220 A HA 0.322 4.643 4.320 0.000 0.000 0.213 220 A C 1.325 178.885 177.584 -0.041 0.000 1.188 220 A CA 0.364 52.455 52.037 0.090 0.000 0.863 220 A CB -0.697 18.405 19.000 0.169 0.000 0.893 220 A HN 0.627 nan 8.150 nan 0.000 0.495 221 G N 0.969 109.676 108.800 -0.155 0.000 2.354 221 G HA2 0.397 4.357 3.960 0.000 0.000 0.266 221 G HA3 0.397 4.357 3.960 0.000 0.000 0.266 221 G C -1.396 173.487 174.900 -0.029 0.000 1.242 221 G CA -0.724 44.303 45.100 -0.121 0.000 0.923 221 G HN 0.077 nan 8.290 nan 0.000 0.476 222 P HA -0.162 nan 4.420 nan 0.000 0.216 222 P C 1.352 178.625 177.300 -0.045 0.000 1.157 222 P CA 1.146 64.234 63.100 -0.019 0.000 0.880 222 P CB 0.337 32.039 31.700 0.004 0.000 0.791 223 D N -0.702 119.689 120.400 -0.015 0.000 2.144 223 D HA -0.138 4.502 4.640 0.000 0.000 0.199 223 D C 1.763 178.024 176.300 -0.065 0.000 0.984 223 D CA 1.175 55.156 54.000 -0.032 0.000 0.834 223 D CB -0.298 40.497 40.800 -0.008 0.000 0.955 223 D HN 0.298 nan 8.370 nan 0.000 0.465 224 K N 0.288 120.627 120.400 -0.101 0.000 2.062 224 K HA 0.010 4.330 4.320 0.000 0.000 0.205 224 K C 2.362 178.903 176.600 -0.098 0.000 1.051 224 K CA 0.464 56.675 56.287 -0.128 0.000 0.941 224 K CB 0.076 32.422 32.500 -0.257 0.000 0.719 224 K HN 0.152 nan 8.250 nan 0.000 0.440 225 I N 1.681 122.175 120.570 -0.126 0.000 2.226 225 I HA -0.287 3.883 4.170 0.000 0.000 0.245 225 I C 1.990 178.007 176.117 -0.166 0.000 1.100 225 I CA 1.397 62.574 61.300 -0.204 0.000 1.374 225 I CB -0.225 37.547 38.000 -0.380 0.000 1.057 225 I HN 0.114 nan 8.210 nan 0.000 0.413 226 K N 0.265 120.591 120.400 -0.123 0.000 2.280 226 K HA -0.096 4.224 4.320 0.000 0.000 0.202 226 K C 1.971 178.548 176.600 -0.037 0.000 1.047 226 K CA 0.895 57.134 56.287 -0.081 0.000 0.942 226 K CB -0.057 32.405 32.500 -0.064 0.000 0.739 226 K HN 0.200 nan 8.250 nan 0.000 0.457 227 V N 1.818 121.707 119.914 -0.041 0.000 2.453 227 V HA -0.102 4.018 4.120 0.000 0.000 0.247 227 V C 1.204 177.290 176.094 -0.014 0.000 1.048 227 V CA 0.849 63.133 62.300 -0.028 0.000 1.049 227 V CB -0.356 31.430 31.823 -0.063 0.000 0.672 227 V HN 0.203 nan 8.190 nan 0.000 0.457 228 L N 0.298 121.513 121.223 -0.014 0.000 2.461 228 L HA 0.142 4.482 4.340 0.000 0.000 0.272 228 L C 0.331 177.295 176.870 0.156 0.000 1.197 228 L CA 0.196 55.048 54.840 0.021 0.000 0.836 228 L CB -0.158 41.953 42.059 0.087 0.000 1.105 228 L HN 0.312 nan 8.230 nan 0.000 0.477 229 H N 3.956 123.033 119.070 0.012 0.000 2.788 229 H HA 0.155 4.711 4.556 0.000 0.000 0.254 229 H C 0.858 176.225 175.328 0.065 0.000 1.541 229 H CA -0.587 55.469 56.048 0.013 0.000 1.295 229 H CB 0.544 30.305 29.762 -0.001 0.000 1.592 229 H HN 0.595 nan 8.280 nan 0.000 0.545 230 L N 1.302 122.637 121.223 0.186 0.000 1.990 230 L HA -0.265 4.075 4.340 0.000 0.000 0.213 230 L C 2.553 179.566 176.870 0.240 0.000 1.072 230 L CA 1.409 56.378 54.840 0.215 0.000 0.755 230 L CB -0.280 41.787 42.059 0.012 0.000 0.889 230 L HN 0.358 nan 8.230 nan 0.000 0.432 231 K N 0.318 120.796 120.400 0.129 0.000 2.057 231 K HA -0.164 4.157 4.320 0.000 0.000 0.206 231 K C 1.699 178.368 176.600 0.115 0.000 1.050 231 K CA 1.572 57.925 56.287 0.110 0.000 0.935 231 K CB -0.276 32.253 32.500 0.049 0.000 0.715 231 K HN 0.192 nan 8.250 nan 0.000 0.439 232 D N -0.145 120.315 120.400 0.100 0.000 2.144 232 D HA -0.139 4.502 4.640 0.000 0.000 0.199 232 D C 1.875 178.202 176.300 0.045 0.000 0.984 232 D CA 1.228 55.271 54.000 0.072 0.000 0.834 232 D CB -0.039 40.813 40.800 0.088 0.000 0.955 232 D HN 0.304 nan 8.370 nan 0.000 0.465 233 M N 0.068 119.706 119.600 0.064 0.000 2.099 233 M HA -0.137 4.343 4.480 0.000 0.000 0.262 233 M C 1.879 178.163 176.300 -0.027 0.000 1.067 233 M CA 1.167 56.418 55.300 -0.080 0.000 1.124 233 M CB -0.157 32.374 32.600 -0.115 0.000 1.353 233 M HN -0.152 nan 8.290 nan 0.000 0.410 234 D N 0.244 120.808 120.400 0.274 0.000 2.158 234 D HA -0.255 4.385 4.640 0.000 0.000 0.197 234 D C 1.969 178.351 176.300 0.136 0.000 0.995 234 D CA 1.358 55.560 54.000 0.338 0.000 0.846 234 D CB -0.051 41.009 40.800 0.432 0.000 0.941 234 D HN 0.364 nan 8.370 nan 0.000 0.456 235 Q N -0.866 118.987 119.800 0.089 0.000 2.297 235 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 235 Q C 1.223 177.237 176.000 0.024 0.000 0.981 235 Q CA 1.052 56.887 55.803 0.054 0.000 0.876 235 Q CB 0.142 28.906 28.738 0.043 0.000 0.921 235 Q HN 0.294 nan 8.270 nan 0.000 0.446 236 Q N -0.518 119.269 119.800 -0.022 0.000 2.319 236 Q HA 0.246 4.586 4.340 0.000 0.000 0.209 236 Q C -0.040 175.912 176.000 -0.080 0.000 0.884 236 Q CA 0.206 55.982 55.803 -0.045 0.000 0.938 236 Q CB 0.782 29.468 28.738 -0.086 0.000 1.098 236 Q HN 0.328 nan 8.270 nan 0.000 0.517 237 L N 0.491 121.644 121.223 -0.117 0.000 2.334 237 L HA 0.318 4.658 4.340 0.000 0.000 0.272 237 L C 0.951 177.791 176.870 -0.050 0.000 1.020 237 L CA -0.527 54.199 54.840 -0.190 0.000 0.812 237 L CB 1.233 43.006 42.059 -0.477 0.000 1.264 237 L HN -0.140 nan 8.230 nan 0.000 0.439 238 D N 1.147 121.500 120.400 -0.079 0.000 2.216 238 D HA 0.089 4.729 4.640 0.000 0.000 0.208 238 D C -0.298 176.151 176.300 0.249 0.000 0.960 238 D CA 1.375 55.432 54.000 0.095 0.000 0.861 238 D CB 0.614 41.469 40.800 0.093 0.000 0.985 238 D HN 0.336 nan 8.370 nan 0.000 0.493 239 F N -2.287 117.658 119.950 -0.010 0.000 2.770 239 F HA 0.493 5.020 4.527 0.000 0.000 0.313 239 F C -2.191 173.619 175.800 0.016 0.000 1.154 239 F CA -1.679 56.364 58.000 0.071 0.000 0.923 239 F CB 0.426 39.446 39.000 0.033 0.000 1.301 239 F HN -0.341 nan 8.300 nan 0.000 0.449 240 W N 1.518 122.937 121.300 0.197 0.000 2.587 240 W HA 0.557 5.218 4.660 0.000 0.000 0.324 240 W C -0.779 175.809 176.519 0.115 0.000 1.040 240 W CA -0.679 56.705 57.345 0.065 0.000 1.222 240 W CB 1.523 30.938 29.460 -0.074 0.000 1.381 240 W HN 0.318 nan 8.180 nan 0.000 0.483 241 N N 3.649 122.549 118.700 0.332 0.000 2.527 241 N HA 0.191 4.931 4.740 0.000 0.000 0.236 241 N C -1.094 174.535 175.510 0.198 0.000 0.999 241 N CA -0.576 52.636 53.050 0.269 0.000 0.935 241 N CB 1.360 40.039 38.487 0.320 0.000 1.132 241 N HN 0.357 nan 8.380 nan 0.000 0.511 242 L N 2.747 124.016 121.223 0.075 0.000 2.418 242 L HA 0.233 4.573 4.340 0.000 0.000 0.274 242 L C 0.484 177.302 176.870 -0.087 0.000 1.135 242 L CA 0.256 55.088 54.840 -0.014 0.000 0.870 242 L CB 0.262 42.258 42.059 -0.105 0.000 1.154 242 L HN 0.434 nan 8.230 nan 0.000 0.462 243 M N 6.413 125.937 119.600 -0.127 0.000 3.436 243 M HA 0.201 4.681 4.480 0.000 0.000 0.240 243 M C 0.747 176.640 176.300 -0.677 0.000 1.469 243 M CA -0.002 54.965 55.300 -0.554 0.000 1.622 243 M CB -0.022 32.451 32.600 -0.212 0.000 1.098 243 M HN 0.785 nan 8.290 nan 0.000 0.568 244 A N 3.037 125.482 122.820 -0.625 0.000 3.074 244 A HA 0.379 4.699 4.320 0.000 0.000 0.251 244 A C -0.697 176.554 177.584 -0.555 0.000 1.695 244 A CA -0.142 51.708 52.037 -0.311 0.000 1.343 244 A CB -0.969 17.981 19.000 -0.083 0.000 1.078 244 A HN 0.729 nan 8.150 nan 0.000 0.644 245 Y N -4.555 115.507 120.300 -0.397 0.000 2.788 245 Y HA 0.512 5.062 4.550 0.000 0.000 0.335 245 Y C -0.262 175.490 175.900 -0.248 0.000 1.287 245 Y CA -1.864 55.944 58.100 -0.488 0.000 1.068 245 Y CB 0.218 38.563 38.460 -0.191 0.000 1.340 245 Y HN 0.187 nan 8.280 nan 0.000 0.449 246 D N -0.716 119.814 120.400 0.216 0.000 2.870 246 D HA -0.204 4.436 4.640 0.000 0.000 0.228 246 D C 0.254 176.813 176.300 0.432 0.000 1.147 246 D CA 0.982 55.196 54.000 0.357 0.000 0.757 246 D CB -1.309 39.720 40.800 0.382 0.000 1.091 246 D HN 0.641 nan 8.370 nan 0.000 0.429 247 Y N -0.610 119.845 120.300 0.258 0.000 2.509 247 Y HA 0.301 4.851 4.550 0.000 0.000 0.293 247 Y C 1.674 177.833 175.900 0.431 0.000 1.133 247 Y CA 0.649 58.899 58.100 0.250 0.000 1.283 247 Y CB 0.182 38.822 38.460 0.298 0.000 1.001 247 Y HN 0.275 nan 8.280 nan 0.000 0.555 248 A N -1.418 121.708 122.820 0.511 0.000 2.572 248 A HA 0.825 5.145 4.320 0.000 0.000 0.295 248 A C 0.099 177.713 177.584 0.051 0.000 1.072 248 A CA 0.037 52.276 52.037 0.337 0.000 0.691 248 A CB 1.274 20.442 19.000 0.278 0.000 1.291 248 A HN 0.248 nan 8.150 nan 0.000 0.404 249 G N -0.802 107.713 108.800 -0.475 0.000 2.428 249 G HA2 0.536 4.496 3.960 0.000 0.000 0.305 249 G HA3 0.536 4.496 3.960 0.000 0.000 0.305 249 G C 0.840 175.261 174.900 -0.798 0.000 1.260 249 G CA 0.797 45.378 45.100 -0.866 0.000 0.853 249 G HN 1.828 nan 8.290 nan 0.000 0.480 250 S N -0.569 114.766 115.700 -0.609 0.000 2.440 250 S HA -0.111 4.359 4.470 0.000 0.000 0.238 250 S C 1.927 176.527 174.600 0.000 0.000 1.010 250 S CA 2.306 60.415 58.200 -0.152 0.000 0.972 250 S CB -0.637 62.531 63.200 -0.053 0.000 0.774 250 S HN 1.139 nan 8.310 nan 0.000 0.501 251 F N 1.332 121.381 119.950 0.165 0.000 2.797 251 F HA 0.516 5.043 4.527 0.000 0.000 0.302 251 F C 0.533 176.462 175.800 0.216 0.000 1.130 251 F CA -1.102 56.994 58.000 0.160 0.000 1.387 251 F CB -0.969 38.093 39.000 0.103 0.000 1.107 251 F HN -0.040 nan 8.300 nan 0.000 0.577 252 S N 0.283 116.080 115.700 0.162 0.000 2.586 252 S HA 0.204 4.674 4.470 0.000 0.000 0.274 252 S C 1.159 175.955 174.600 0.328 0.000 1.281 252 S CA -0.379 57.989 58.200 0.281 0.000 1.035 252 S CB 1.676 64.988 63.200 0.187 0.000 0.962 252 S HN 0.240 nan 8.310 nan 0.000 0.512 253 S N 1.258 117.097 115.700 0.233 0.000 2.402 253 S HA 0.107 4.577 4.470 0.000 0.000 0.229 253 S C 0.507 175.225 174.600 0.197 0.000 1.021 253 S CA 0.838 59.136 58.200 0.162 0.000 0.974 253 S CB -0.231 63.025 63.200 0.094 0.000 0.800 253 S HN 0.478 nan 8.310 nan 0.000 0.484 254 L N 0.419 121.763 121.223 0.201 0.000 2.327 254 L HA 0.444 4.784 4.340 0.000 0.000 0.258 254 L C 0.162 176.968 176.870 -0.105 0.000 1.024 254 L CA -0.943 53.984 54.840 0.146 0.000 0.825 254 L CB 1.825 43.879 42.059 -0.008 0.000 1.386 254 L HN 0.045 nan 8.230 nan 0.000 0.417 255 S N -0.322 115.141 115.700 -0.396 0.000 2.584 255 S HA 0.742 5.212 4.470 0.000 0.000 0.270 255 S C -0.027 173.984 174.600 -0.981 0.000 1.346 255 S CA 0.162 57.531 58.200 -1.385 0.000 1.018 255 S CB 1.377 63.898 63.200 -1.132 0.000 0.899 255 S HN 0.952 nan 8.310 nan 0.000 0.542 256 G N 0.321 108.426 108.800 -1.158 0.000 2.495 256 G HA2 0.422 4.382 3.960 0.000 0.000 0.294 256 G HA3 0.422 4.382 3.960 0.000 0.000 0.294 256 G C -1.695 172.942 174.900 -0.438 0.000 1.397 256 G CA -0.962 43.762 45.100 -0.627 0.000 0.790 256 G HN 0.787 nan 8.290 nan 0.000 0.486 257 H N 0.334 119.369 119.070 -0.059 0.000 2.610 257 H HA 0.200 4.756 4.556 0.000 0.000 0.336 257 H C 0.984 176.416 175.328 0.174 0.000 1.087 257 H CA 0.576 56.650 56.048 0.044 0.000 1.405 257 H CB 1.998 31.785 29.762 0.042 0.000 1.460 257 H HN 0.723 nan 8.280 nan 0.000 0.538 258 Q N 1.506 121.462 119.800 0.260 0.000 2.384 258 Q HA 0.306 4.646 4.340 0.000 0.000 0.207 258 Q C 0.523 176.428 176.000 -0.158 0.000 0.904 258 Q CA 0.604 56.516 55.803 0.182 0.000 0.933 258 Q CB 0.889 29.725 28.738 0.163 0.000 1.077 258 Q HN 0.509 nan 8.270 nan 0.000 0.522 259 A N 1.537 124.290 122.820 -0.111 0.000 2.524 259 A HA 0.155 4.476 4.320 0.000 0.000 0.267 259 A C -0.610 176.944 177.584 -0.050 0.000 0.881 259 A CA -0.723 51.105 52.037 -0.349 0.000 1.077 259 A CB -0.249 18.633 19.000 -0.196 0.000 1.220 259 A HN 0.447 nan 8.150 nan 0.000 0.488 260 N N 0.415 119.206 118.700 0.150 0.000 2.454 260 N HA 0.104 4.844 4.740 0.000 0.000 0.254 260 N C 0.854 176.392 175.510 0.048 0.000 1.228 260 N CA 0.184 53.275 53.050 0.068 0.000 0.900 260 N CB 1.424 39.955 38.487 0.075 0.000 1.089 260 N HN -0.060 nan 8.380 nan 0.000 0.449 261 V N 1.037 120.829 119.914 -0.203 0.000 2.407 261 V HA -0.064 4.056 4.120 0.000 0.000 0.245 261 V C -0.060 175.719 176.094 -0.526 0.000 1.041 261 V CA 1.295 63.281 62.300 -0.523 0.000 1.040 261 V CB -0.731 30.447 31.823 -1.075 0.000 0.671 261 V HN 0.599 nan 8.190 nan 0.000 0.455 262 Y N -0.596 119.653 120.300 -0.084 0.000 2.562 262 Y HA 0.378 4.928 4.550 0.000 0.000 0.343 262 Y C 0.406 176.293 175.900 -0.022 0.000 1.025 262 Y CA -1.804 56.268 58.100 -0.046 0.000 1.082 262 Y CB 0.536 38.963 38.460 -0.055 0.000 1.264 262 Y HN -0.031 nan 8.280 nan 0.000 0.478 263 N N 1.419 120.223 118.700 0.172 0.000 2.518 263 N HA -0.068 4.672 4.740 0.000 0.000 0.266 263 N C -1.242 174.306 175.510 0.063 0.000 1.196 263 N CA -0.030 53.068 53.050 0.079 0.000 0.947 263 N CB 0.660 39.170 38.487 0.038 0.000 1.098 263 N HN 0.698 nan 8.380 nan 0.000 0.450 264 D N 1.875 122.300 120.400 0.043 0.000 2.428 264 D HA 0.066 4.706 4.640 0.000 0.000 0.221 264 D C 1.201 177.504 176.300 0.004 0.000 1.123 264 D CA -0.344 53.671 54.000 0.025 0.000 0.869 264 D CB 0.908 41.732 40.800 0.040 0.000 1.032 264 D HN 0.650 nan 8.370 nan 0.000 0.506 265 T N -0.258 114.292 114.554 -0.007 0.000 3.007 265 T HA -0.159 4.191 4.350 0.000 0.000 0.270 265 T C 1.650 176.339 174.700 -0.018 0.000 1.107 265 T CA 1.201 63.291 62.100 -0.017 0.000 1.118 265 T CB -0.097 68.756 68.868 -0.024 0.000 0.889 265 T HN 0.261 nan 8.240 nan 0.000 0.506 266 S N 0.582 116.273 115.700 -0.015 0.000 2.528 266 S HA 0.154 4.624 4.470 0.000 0.000 0.219 266 S C 0.899 175.486 174.600 -0.021 0.000 0.985 266 S CA -0.070 58.120 58.200 -0.017 0.000 0.914 266 S CB -0.235 62.957 63.200 -0.014 0.000 0.776 266 S HN 0.475 nan 8.310 nan 0.000 0.526 267 N N 1.065 119.754 118.700 -0.018 0.000 2.732 267 N HA 0.260 5.000 4.740 0.000 0.000 0.230 267 N C -2.509 172.986 175.510 -0.025 0.000 1.487 267 N CA -1.460 51.572 53.050 -0.030 0.000 0.765 267 N CB 1.205 39.671 38.487 -0.035 0.000 1.384 267 N HN 0.018 nan 8.380 nan 0.000 0.530 268 P HA -0.123 nan 4.420 nan 0.000 0.219 268 P C 1.467 178.737 177.300 -0.050 0.000 1.146 268 P CA 0.681 63.761 63.100 -0.034 0.000 0.808 268 P CB 0.634 32.310 31.700 -0.040 0.000 0.779 269 L N 0.358 121.545 121.223 -0.061 0.000 2.275 269 L HA -0.101 4.239 4.340 0.000 0.000 0.215 269 L C 2.665 179.476 176.870 -0.098 0.000 1.119 269 L CA 1.772 56.567 54.840 -0.076 0.000 0.790 269 L CB -0.908 41.105 42.059 -0.076 0.000 0.919 269 L HN 0.138 nan 8.230 nan 0.000 0.443 270 S N -1.920 113.719 115.700 -0.102 0.000 2.527 270 S HA -0.049 4.421 4.470 0.000 0.000 0.222 270 S C 1.132 175.714 174.600 -0.030 0.000 0.985 270 S CA 0.493 58.594 58.200 -0.165 0.000 0.921 270 S CB -0.431 62.645 63.200 -0.207 0.000 0.772 270 S HN 0.444 nan 8.310 nan 0.000 0.529 271 T N -0.405 114.168 114.554 0.032 0.000 3.401 271 T HA 0.457 4.807 4.350 0.000 0.000 0.341 271 T C -1.905 172.786 174.700 -0.015 0.000 1.674 271 T CA -1.540 60.614 62.100 0.089 0.000 1.600 271 T CB 1.293 70.227 68.868 0.110 0.000 0.974 271 T HN 0.043 nan 8.240 nan 0.000 0.672 272 P HA 0.055 nan 4.420 nan 0.000 0.222 272 P C -0.296 176.597 177.300 -0.679 0.000 1.147 272 P CA 0.574 63.500 63.100 -0.290 0.000 0.790 272 P CB -0.004 31.603 31.700 -0.155 0.000 0.780 273 F N -0.247 119.629 119.950 -0.124 0.000 2.664 273 F HA 0.431 4.958 4.527 0.000 0.000 0.317 273 F C 0.046 175.626 175.800 -0.367 0.000 1.108 273 F CA -0.864 56.921 58.000 -0.359 0.000 0.957 273 F CB 1.443 39.990 39.000 -0.755 0.000 1.365 273 F HN -0.173 nan 8.300 nan 0.000 0.475 274 N N -2.731 115.846 118.700 -0.205 0.000 2.504 274 N HA 0.297 5.037 4.740 0.000 0.000 0.268 274 N C -0.740 174.752 175.510 -0.029 0.000 1.184 274 N CA -0.671 52.348 53.050 -0.052 0.000 0.875 274 N CB 1.590 40.093 38.487 0.027 0.000 1.630 274 N HN 0.368 nan 8.380 nan 0.000 0.486 275 T N -0.084 114.526 114.554 0.093 0.000 2.788 275 T HA -0.211 4.139 4.350 0.000 0.000 0.268 275 T C 1.451 176.209 174.700 0.097 0.000 1.044 275 T CA 1.816 63.987 62.100 0.118 0.000 1.139 275 T CB -0.320 68.598 68.868 0.083 0.000 0.867 275 T HN 0.646 nan 8.240 nan 0.000 0.454 276 Q N 1.142 120.972 119.800 0.050 0.000 2.077 276 Q HA -0.134 4.207 4.340 0.000 0.000 0.206 276 Q C 2.307 178.385 176.000 0.131 0.000 0.989 276 Q CA 2.123 58.019 55.803 0.155 0.000 0.853 276 Q CB -1.010 27.868 28.738 0.233 0.000 0.907 276 Q HN 0.438 nan 8.270 nan 0.000 0.418 277 T N 0.265 114.872 114.554 0.089 0.000 2.720 277 T HA -0.166 4.184 4.350 0.000 0.000 0.268 277 T C 1.666 176.398 174.700 0.053 0.000 1.037 277 T CA 1.449 63.583 62.100 0.056 0.000 1.144 277 T CB -0.627 68.255 68.868 0.024 0.000 0.864 277 T HN 0.498 nan 8.240 nan 0.000 0.444 278 A N 1.241 124.109 122.820 0.080 0.000 1.877 278 A HA 0.011 4.331 4.320 0.000 0.000 0.216 278 A C 2.297 180.010 177.584 0.214 0.000 1.186 278 A CA 1.210 53.324 52.037 0.128 0.000 0.620 278 A CB -0.864 18.252 19.000 0.193 0.000 0.822 278 A HN 0.482 nan 8.150 nan 0.000 0.443 279 L N -0.415 120.922 121.223 0.189 0.000 2.131 279 L HA -0.195 4.145 4.340 0.000 0.000 0.210 279 L C 1.966 178.898 176.870 0.104 0.000 1.092 279 L CA 1.288 56.223 54.840 0.159 0.000 0.759 279 L CB -0.702 41.421 42.059 0.107 0.000 0.903 279 L HN 0.341 nan 8.230 nan 0.000 0.435 280 D N 0.224 120.670 120.400 0.076 0.000 2.117 280 D HA -0.147 4.493 4.640 0.000 0.000 0.197 280 D C 2.396 178.693 176.300 -0.004 0.000 0.987 280 D CA 1.152 55.173 54.000 0.036 0.000 0.829 280 D CB -0.159 40.661 40.800 0.034 0.000 0.961 280 D HN 0.268 nan 8.370 nan 0.000 0.460 281 L N -0.368 120.833 121.223 -0.037 0.000 2.017 281 L HA -0.197 4.143 4.340 0.000 0.000 0.208 281 L C 2.484 179.242 176.870 -0.187 0.000 1.073 281 L CA 1.045 55.803 54.840 -0.136 0.000 0.745 281 L CB -0.493 41.432 42.059 -0.224 0.000 0.894 281 L HN 0.039 nan 8.230 nan 0.000 0.432 282 Y N 0.129 120.348 120.300 -0.134 0.000 2.145 282 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 282 Y C 2.825 178.606 175.900 -0.197 0.000 1.145 282 Y CA 1.398 59.361 58.100 -0.229 0.000 1.148 282 Y CB -0.303 37.975 38.460 -0.302 0.000 0.981 282 Y HN 0.010 nan 8.280 nan 0.000 0.507 283 R N -0.505 120.010 120.500 0.026 0.000 2.066 283 R HA -0.093 4.247 4.340 0.000 0.000 0.232 283 R C 2.485 178.769 176.300 -0.026 0.000 1.131 283 R CA 1.098 57.189 56.100 -0.015 0.000 0.955 283 R CB -0.641 29.653 30.300 -0.009 0.000 0.851 283 R HN 0.288 nan 8.270 nan 0.000 0.432 284 A N 0.701 123.504 122.820 -0.029 0.000 2.019 284 A HA -0.061 4.259 4.320 0.000 0.000 0.219 284 A C 2.165 179.722 177.584 -0.045 0.000 1.164 284 A CA 1.577 53.594 52.037 -0.034 0.000 0.644 284 A CB -0.722 18.257 19.000 -0.035 0.000 0.805 284 A HN 0.467 nan 8.150 nan 0.000 0.449 285 G N -2.079 106.681 108.800 -0.065 0.000 2.920 285 G HA2 0.350 4.310 3.960 0.000 0.000 0.208 285 G HA3 0.350 4.310 3.960 0.000 0.000 0.208 285 G C 1.092 175.965 174.900 -0.045 0.000 1.159 285 G CA 0.566 45.624 45.100 -0.071 0.000 0.784 285 G HN 1.629 nan 8.290 nan 0.000 0.535 286 G N -1.512 107.267 108.800 -0.035 0.000 2.179 286 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 286 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 286 G C 0.104 174.996 174.900 -0.013 0.000 0.990 286 G CA -0.008 45.083 45.100 -0.015 0.000 0.646 286 G HN 0.667 nan 8.290 nan 0.000 0.517 287 V N 3.534 123.412 119.914 -0.059 0.000 2.385 287 V HA 0.451 4.571 4.120 0.000 0.000 0.269 287 V C -1.193 174.855 176.094 -0.077 0.000 1.043 287 V CA -1.407 60.829 62.300 -0.105 0.000 0.906 287 V CB 1.337 32.931 31.823 -0.383 0.000 0.995 287 V HN 0.264 nan 8.190 nan 0.000 0.467 288 P HA 0.131 nan 4.420 nan 0.000 0.271 288 P C 0.653 177.931 177.300 -0.036 0.000 1.216 288 P CA -0.076 63.014 63.100 -0.017 0.000 0.776 288 P CB 1.376 33.084 31.700 0.014 0.000 0.881 289 A N 4.512 127.308 122.820 -0.039 0.000 1.927 289 A HA -0.278 4.042 4.320 0.000 0.000 0.220 289 A C 1.789 179.355 177.584 -0.030 0.000 1.185 289 A CA 2.440 54.447 52.037 -0.050 0.000 0.639 289 A CB -1.764 17.206 19.000 -0.049 0.000 0.820 289 A HN 0.755 nan 8.150 nan 0.000 0.451 290 N N -0.830 117.864 118.700 -0.010 0.000 2.573 290 N HA -0.100 4.640 4.740 0.000 0.000 0.187 290 N C 1.020 176.547 175.510 0.028 0.000 1.107 290 N CA 1.454 54.504 53.050 0.001 0.000 0.918 290 N CB -0.236 38.245 38.487 -0.010 0.000 0.966 290 N HN 0.541 nan 8.380 nan 0.000 0.448 291 K N -0.252 120.184 120.400 0.061 0.000 2.358 291 K HA 0.284 4.604 4.320 0.000 0.000 0.200 291 K C -0.346 176.371 176.600 0.195 0.000 1.030 291 K CA -0.075 56.314 56.287 0.170 0.000 1.097 291 K CB 0.655 33.310 32.500 0.259 0.000 0.862 291 K HN 0.259 nan 8.250 nan 0.000 0.534 292 I N 2.070 122.662 120.570 0.038 0.000 2.328 292 I HA 0.146 4.316 4.170 0.000 0.000 0.287 292 I C -0.383 175.724 176.117 -0.017 0.000 1.012 292 I CA -0.909 60.377 61.300 -0.025 0.000 1.195 292 I CB 1.562 39.449 38.000 -0.189 0.000 1.350 292 I HN -0.287 nan 8.210 nan 0.000 0.464 293 V N 7.084 127.013 119.914 0.024 0.000 2.432 293 V HA 0.160 4.280 4.120 0.000 0.000 0.275 293 V C 0.097 176.161 176.094 -0.050 0.000 1.043 293 V CA -0.628 61.650 62.300 -0.037 0.000 0.925 293 V CB 1.622 33.419 31.823 -0.043 0.000 0.985 293 V HN 0.436 nan 8.190 nan 0.000 0.466 294 L N 5.889 127.056 121.223 -0.094 0.000 2.342 294 L HA 0.559 4.899 4.340 0.000 0.000 0.285 294 L C 0.852 177.637 176.870 -0.142 0.000 1.095 294 L CA 0.545 55.331 54.840 -0.090 0.000 0.843 294 L CB 0.202 42.224 42.059 -0.060 0.000 1.201 294 L HN 0.719 nan 8.230 nan 0.000 0.445 295 G N 5.809 114.566 108.800 -0.072 0.000 2.442 295 G HA2 0.482 4.442 3.960 0.000 0.000 0.249 295 G HA3 0.482 4.442 3.960 0.000 0.000 0.249 295 G C -0.556 174.396 174.900 0.086 0.000 1.263 295 G CA -0.541 44.578 45.100 0.032 0.000 0.846 295 G HN 0.618 nan 8.290 nan 0.000 0.555 296 M N 2.912 122.604 119.600 0.154 0.000 2.484 296 M HA 0.340 4.820 4.480 0.000 0.000 0.289 296 M C -2.581 173.870 176.300 0.251 0.000 1.206 296 M CA -1.809 53.594 55.300 0.171 0.000 0.892 296 M CB 3.616 36.194 32.600 -0.036 0.000 1.712 296 M HN 0.299 nan 8.290 nan 0.000 0.462 297 P HA 0.279 nan 4.420 nan 0.000 0.288 297 P C -0.841 176.407 177.300 -0.086 0.000 1.267 297 P CA -0.331 62.571 63.100 -0.331 0.000 0.815 297 P CB 1.017 32.144 31.700 -0.954 0.000 0.989 298 L N 3.939 125.231 121.223 0.114 0.000 3.034 298 L HA 0.290 4.630 4.340 0.000 0.000 0.245 298 L C -0.287 176.801 176.870 0.364 0.000 1.295 298 L CA -0.363 54.594 54.840 0.195 0.000 1.068 298 L CB -0.718 41.461 42.059 0.201 0.000 1.426 298 L HN 0.497 nan 8.230 nan 0.000 0.531 299 Y N -3.242 117.196 120.300 0.230 0.000 2.713 299 Y HA 0.797 5.347 4.550 0.000 0.000 0.335 299 Y C -0.367 175.701 175.900 0.280 0.000 1.222 299 Y CA -1.358 56.895 58.100 0.254 0.000 1.061 299 Y CB 0.774 39.365 38.460 0.218 0.000 1.314 299 Y HN -0.121 nan 8.280 nan 0.000 0.453 300 G N 1.081 110.159 108.800 0.463 0.000 2.481 300 G HA2 0.665 4.625 3.960 0.000 0.000 0.315 300 G HA3 0.665 4.625 3.960 0.000 0.000 0.315 300 G C -1.550 173.605 174.900 0.425 0.000 1.231 300 G CA -1.451 43.900 45.100 0.419 0.000 0.968 300 G HN 0.532 nan 8.290 nan 0.000 0.482 301 R N 0.802 121.467 120.500 0.275 0.000 2.295 301 R HA 0.454 4.794 4.340 0.000 0.000 0.324 301 R C 0.033 176.255 176.300 -0.129 0.000 0.968 301 R CA -0.391 55.744 56.100 0.058 0.000 0.837 301 R CB 1.560 31.856 30.300 -0.008 0.000 1.133 301 R HN 0.695 nan 8.270 nan 0.000 0.450 302 S N 2.188 117.746 115.700 -0.238 0.000 2.651 302 S HA 0.737 5.207 4.470 0.000 0.000 0.291 302 S C -0.443 173.627 174.600 -0.883 0.000 1.141 302 S CA -0.601 57.354 58.200 -0.409 0.000 1.027 302 S CB 1.091 64.218 63.200 -0.121 0.000 1.043 302 S HN 0.371 nan 8.310 nan 0.000 0.530 303 F N 0.014 119.720 119.950 -0.407 0.000 2.573 303 F HA 0.684 5.211 4.527 0.000 0.000 0.316 303 F C 0.292 176.043 175.800 -0.083 0.000 1.148 303 F CA -0.795 57.026 58.000 -0.297 0.000 0.940 303 F CB 1.821 40.531 39.000 -0.484 0.000 1.214 303 F HN 0.935 nan 8.300 nan 0.000 0.448 304 A N 2.319 125.376 122.820 0.396 0.000 2.295 304 A HA 0.603 4.923 4.320 0.000 0.000 0.318 304 A C 0.286 178.109 177.584 0.398 0.000 1.134 304 A CA -0.709 51.636 52.037 0.512 0.000 0.827 304 A CB 0.300 19.606 19.000 0.510 0.000 1.136 304 A HN 0.887 nan 8.150 nan 0.000 0.493 305 N N -0.109 118.784 118.700 0.321 0.000 2.714 305 N HA -0.139 4.601 4.740 0.000 0.000 0.253 305 N C -0.311 175.342 175.510 0.238 0.000 1.024 305 N CA 1.525 54.714 53.050 0.231 0.000 0.726 305 N CB -1.182 37.411 38.487 0.177 0.000 0.908 305 N HN 0.797 nan 8.380 nan 0.000 0.542 306 T N -0.983 113.734 114.554 0.272 0.000 2.893 306 T HA 0.281 4.631 4.350 0.000 0.000 0.291 306 T C 0.579 175.428 174.700 0.248 0.000 1.028 306 T CA -0.631 61.607 62.100 0.230 0.000 0.995 306 T CB 1.262 70.252 68.868 0.204 0.000 1.051 306 T HN -0.050 nan 8.240 nan 0.000 0.470 307 D N 2.172 122.644 120.400 0.120 0.000 2.317 307 D HA 0.269 4.909 4.640 0.000 0.000 0.211 307 D C 1.044 177.239 176.300 -0.175 0.000 0.966 307 D CA 0.987 55.027 54.000 0.067 0.000 0.876 307 D CB 0.323 41.130 40.800 0.011 0.000 0.927 307 D HN 0.856 nan 8.370 nan 0.000 0.519 308 G N -0.232 108.434 108.800 -0.223 0.000 2.343 308 G HA2 0.128 4.088 3.960 0.000 0.000 0.289 308 G HA3 0.128 4.088 3.960 0.000 0.000 0.289 308 G C -3.033 171.620 174.900 -0.412 0.000 1.295 308 G CA -1.073 43.753 45.100 -0.455 0.000 0.869 308 G HN -0.254 nan 8.290 nan 0.000 0.522 309 P HA 0.370 nan 4.420 nan 0.000 0.265 309 P C 0.873 177.915 177.300 -0.429 0.000 1.193 309 P CA 2.056 64.770 63.100 -0.642 0.000 0.765 309 P CB 0.872 32.073 31.700 -0.831 0.000 0.823 310 G N 1.024 109.573 108.800 -0.419 0.000 2.176 310 G HA2 -0.208 3.752 3.960 0.000 0.000 0.252 310 G HA3 -0.208 3.752 3.960 0.000 0.000 0.252 310 G C 0.003 174.795 174.900 -0.180 0.000 1.024 310 G CA -0.081 44.863 45.100 -0.261 0.000 0.755 310 G HN 0.478 nan 8.290 nan 0.000 0.507 311 K N -0.607 119.685 120.400 -0.181 0.000 2.400 311 K HA 0.578 4.898 4.320 0.000 0.000 0.246 311 K C -2.724 173.876 176.600 -0.000 0.000 0.995 311 K CA -2.201 54.034 56.287 -0.086 0.000 0.840 311 K CB 1.665 34.114 32.500 -0.086 0.000 1.293 311 K HN -0.075 nan 8.250 nan 0.000 0.445 312 P HA 0.074 nan 4.420 nan 0.000 0.269 312 P C -1.116 176.279 177.300 0.157 0.000 1.215 312 P CA 0.231 63.367 63.100 0.060 0.000 0.780 312 P CB 0.195 31.900 31.700 0.008 0.000 0.898 313 Y N -0.382 119.938 120.300 0.032 0.000 2.689 313 Y HA 0.729 5.279 4.550 0.000 0.000 0.333 313 Y C -1.327 174.633 175.900 0.100 0.000 1.190 313 Y CA -1.457 56.696 58.100 0.088 0.000 1.063 313 Y CB 1.243 39.792 38.460 0.150 0.000 1.294 313 Y HN 0.154 nan 8.280 nan 0.000 0.466 314 N N 0.936 119.712 118.700 0.127 0.000 2.607 314 N HA 0.527 5.267 4.740 0.000 0.000 0.271 314 N C -0.557 175.062 175.510 0.182 0.000 1.142 314 N CA 0.666 53.723 53.050 0.011 0.000 0.810 314 N CB 1.331 39.836 38.487 0.029 0.000 1.306 314 N HN 1.493 nan 8.380 nan 0.000 0.536 315 G N 0.475 109.396 108.800 0.201 0.000 2.781 315 G HA2 -0.144 3.816 3.960 0.000 0.000 0.683 315 G HA3 -0.144 3.816 3.960 0.000 0.000 0.683 315 G C 0.306 175.430 174.900 0.374 0.000 1.390 315 G CA -0.271 44.980 45.100 0.253 0.000 0.850 315 G HN 1.226 nan 8.290 nan 0.000 0.557 316 V N -1.206 118.853 119.914 0.242 0.000 3.477 316 V HA 0.678 4.798 4.120 0.000 0.000 0.297 316 V C 1.795 178.097 176.094 0.346 0.000 1.433 316 V CA 1.202 63.598 62.300 0.161 0.000 1.052 316 V CB -0.312 31.477 31.823 -0.058 0.000 0.895 316 V HN 2.996 nan 8.190 nan 0.000 0.438 317 G N 1.022 110.025 108.800 0.337 0.000 2.598 317 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 317 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 317 G C -0.259 174.773 174.900 0.221 0.000 1.302 317 G CA 0.328 45.626 45.100 0.330 0.000 0.903 317 G HN 0.564 nan 8.290 nan 0.000 0.575 318 Q N -0.014 119.931 119.800 0.241 0.000 2.315 318 Q HA 0.667 5.007 4.340 0.000 0.000 0.166 318 Q C 0.784 176.531 176.000 -0.422 0.000 1.056 318 Q CA 0.404 56.206 55.803 -0.002 0.000 1.061 318 Q CB 0.471 29.227 28.738 0.029 0.000 1.981 318 Q HN 1.899 nan 8.270 nan 0.000 0.530 319 G N -1.368 106.808 108.800 -1.039 0.000 2.550 319 G HA2 0.309 4.269 3.960 0.000 0.000 0.293 319 G HA3 0.309 4.269 3.960 0.000 0.000 0.293 319 G C -0.060 174.034 174.900 -1.344 0.000 1.402 319 G CA -0.165 43.801 45.100 -1.889 0.000 0.784 319 G HN 0.348 nan 8.290 nan 0.000 0.482 320 S N -1.058 113.998 115.700 -1.074 0.000 2.355 320 S HA -0.037 4.433 4.470 0.000 0.000 0.222 320 S C 1.315 175.173 174.600 -1.237 0.000 1.031 320 S CA 1.953 59.587 58.200 -0.944 0.000 0.993 320 S CB -0.158 62.603 63.200 -0.732 0.000 0.859 320 S HN 0.610 nan 8.310 nan 0.000 0.453 321 W N 0.192 121.381 121.300 -0.185 0.000 2.974 321 W HA 0.431 5.091 4.660 0.000 0.000 0.250 321 W C 0.089 176.532 176.519 -0.127 0.000 1.074 321 W CA -0.357 56.927 57.345 -0.101 0.000 1.410 321 W CB 0.755 30.203 29.460 -0.021 0.000 0.846 321 W HN -0.089 nan 8.180 nan 0.000 0.680 322 E N 0.792 120.960 120.200 -0.052 0.000 2.356 322 E HA 0.187 4.537 4.350 0.000 0.000 0.275 322 E C -0.967 175.497 176.600 -0.226 0.000 0.904 322 E CA -0.762 55.580 56.400 -0.096 0.000 0.757 322 E CB 1.121 30.791 29.700 -0.051 0.000 1.232 322 E HN -0.208 nan 8.360 nan 0.000 0.442 323 N N 0.215 118.802 118.700 -0.187 0.000 2.412 323 N HA 0.165 4.905 4.740 0.000 0.000 0.254 323 N C 1.163 176.557 175.510 -0.194 0.000 1.232 323 N CA 1.536 54.465 53.050 -0.202 0.000 0.880 323 N CB 0.581 39.011 38.487 -0.094 0.000 1.076 323 N HN 0.828 nan 8.380 nan 0.000 0.458 324 G N -0.333 108.347 108.800 -0.200 0.000 2.199 324 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 324 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 324 G C -0.321 174.481 174.900 -0.162 0.000 0.982 324 G CA 0.296 45.316 45.100 -0.134 0.000 0.632 324 G HN 0.517 nan 8.290 nan 0.000 0.529 325 V N -0.171 119.548 119.914 -0.325 0.000 2.531 325 V HA 0.756 4.876 4.120 0.000 0.000 0.301 325 V C -0.718 175.161 176.094 -0.359 0.000 1.034 325 V CA -0.845 61.357 62.300 -0.163 0.000 0.865 325 V CB 1.449 33.201 31.823 -0.118 0.000 0.995 325 V HN 0.311 nan 8.190 nan 0.000 0.424 326 W N 1.441 122.816 121.300 0.125 0.000 2.656 326 W HA 0.553 5.213 4.660 0.000 0.000 0.327 326 W C -0.217 176.392 176.519 0.150 0.000 1.041 326 W CA -0.640 56.754 57.345 0.082 0.000 1.229 326 W CB 1.045 30.529 29.460 0.040 0.000 1.397 326 W HN 0.429 nan 8.180 nan 0.000 0.479 327 D N 1.437 122.033 120.400 0.326 0.000 2.488 327 D HA -0.132 4.509 4.640 0.000 0.000 0.238 327 D C 0.831 177.268 176.300 0.228 0.000 1.138 327 D CA 0.241 54.423 54.000 0.303 0.000 0.873 327 D CB 0.538 41.495 40.800 0.261 0.000 1.183 327 D HN 0.465 nan 8.370 nan 0.000 0.458 328 Y N 3.351 123.726 120.300 0.126 0.000 2.274 328 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 328 Y C 1.923 177.807 175.900 -0.027 0.000 1.145 328 Y CA 1.714 59.818 58.100 0.006 0.000 1.203 328 Y CB 0.061 38.554 38.460 0.056 0.000 0.984 328 Y HN 0.417 nan 8.280 nan 0.000 0.533 329 K N -0.320 119.996 120.400 -0.141 0.000 2.442 329 K HA 0.062 4.382 4.320 0.000 0.000 0.198 329 K C 1.602 178.073 176.600 -0.216 0.000 1.042 329 K CA 1.131 57.279 56.287 -0.231 0.000 0.958 329 K CB -0.297 32.174 32.500 -0.047 0.000 0.766 329 K HN 0.263 nan 8.250 nan 0.000 0.474 330 A N 1.158 123.883 122.820 -0.158 0.000 2.348 330 A HA 0.301 4.621 4.320 0.000 0.000 0.224 330 A C 0.345 177.796 177.584 -0.222 0.000 1.227 330 A CA -0.423 51.541 52.037 -0.121 0.000 0.885 330 A CB 0.066 19.073 19.000 0.011 0.000 0.933 330 A HN 0.178 nan 8.150 nan 0.000 0.506 331 L N 1.288 122.282 121.223 -0.382 0.000 2.334 331 L HA 0.438 4.778 4.340 0.000 0.000 0.276 331 L C -2.359 174.280 176.870 -0.384 0.000 1.014 331 L CA -2.372 52.176 54.840 -0.485 0.000 0.815 331 L CB 1.985 43.489 42.059 -0.924 0.000 1.268 331 L HN 0.031 nan 8.230 nan 0.000 0.428 332 P HA 0.167 nan 4.420 nan 0.000 0.276 332 P C -1.323 175.890 177.300 -0.145 0.000 1.244 332 P CA -0.579 62.450 63.100 -0.118 0.000 0.801 332 P CB 0.920 32.645 31.700 0.041 0.000 1.006 333 Q N 0.202 119.909 119.800 -0.155 0.000 2.317 333 Q HA 0.475 4.816 4.340 0.000 0.000 0.229 333 Q C 0.271 176.207 176.000 -0.107 0.000 0.984 333 Q CA -0.733 54.971 55.803 -0.165 0.000 0.911 333 Q CB 0.499 29.092 28.738 -0.242 0.000 1.217 333 Q HN 0.532 nan 8.270 nan 0.000 0.501 334 A N 0.489 123.249 122.820 -0.101 0.000 2.540 334 A HA 0.376 4.696 4.320 0.000 0.000 0.239 334 A C 1.156 178.699 177.584 -0.069 0.000 1.061 334 A CA 0.797 52.789 52.037 -0.074 0.000 0.758 334 A CB -0.735 18.224 19.000 -0.069 0.000 0.991 334 A HN 0.979 nan 8.150 nan 0.000 0.502 335 G N 0.520 109.289 108.800 -0.050 0.000 2.217 335 G HA2 0.158 4.118 3.960 0.000 0.000 0.246 335 G HA3 0.158 4.118 3.960 0.000 0.000 0.246 335 G C 0.531 175.411 174.900 -0.032 0.000 0.990 335 G CA 0.520 45.594 45.100 -0.043 0.000 0.627 335 G HN 2.207 nan 8.290 nan 0.000 0.522 336 A N -0.172 122.632 122.820 -0.027 0.000 2.295 336 A HA 0.832 5.152 4.320 0.000 0.000 0.318 336 A C 0.228 177.810 177.584 -0.004 0.000 1.134 336 A CA 0.632 52.670 52.037 0.001 0.000 0.827 336 A CB 1.085 20.102 19.000 0.028 0.000 1.136 336 A HN 0.666 nan 8.150 nan 0.000 0.493 337 T N 1.456 116.012 114.554 0.004 0.000 2.797 337 T HA 0.369 4.719 4.350 0.000 0.000 0.279 337 T C -0.342 174.199 174.700 -0.264 0.000 0.991 337 T CA -0.247 61.777 62.100 -0.126 0.000 0.979 337 T CB 1.066 69.849 68.868 -0.142 0.000 0.943 337 T HN 0.687 nan 8.240 nan 0.000 0.444 338 E N 2.510 122.534 120.200 -0.292 0.000 2.229 338 E HA 0.179 4.529 4.350 0.000 0.000 0.283 338 E C -0.515 175.751 176.600 -0.557 0.000 1.030 338 E CA -0.557 55.671 56.400 -0.288 0.000 0.836 338 E CB 0.442 30.087 29.700 -0.091 0.000 1.068 338 E HN 0.577 nan 8.360 nan 0.000 0.401 339 H N 1.937 120.750 119.070 -0.427 0.000 2.569 339 H HA 0.451 5.007 4.556 0.000 0.000 0.357 339 H C -0.841 174.249 175.328 -0.397 0.000 1.153 339 H CA -0.743 55.015 56.048 -0.484 0.000 1.193 339 H CB 1.809 31.062 29.762 -0.849 0.000 1.602 339 H HN 0.201 nan 8.280 nan 0.000 0.523 340 V N 3.801 123.670 119.914 -0.075 0.000 2.588 340 V HA 0.241 4.361 4.120 0.000 0.000 0.304 340 V C -0.122 175.984 176.094 0.020 0.000 1.042 340 V CA -0.685 61.593 62.300 -0.036 0.000 0.877 340 V CB 2.215 34.018 31.823 -0.034 0.000 0.996 340 V HN 0.501 nan 8.190 nan 0.000 0.425 341 L N 7.216 128.455 121.223 0.026 0.000 2.387 341 L HA 0.359 4.699 4.340 0.000 0.000 0.259 341 L C -1.282 175.584 176.870 -0.007 0.000 1.050 341 L CA -1.400 53.453 54.840 0.022 0.000 0.922 341 L CB 1.821 43.887 42.059 0.013 0.000 1.280 341 L HN 0.470 nan 8.230 nan 0.000 0.449 342 P HA -0.195 nan 4.420 nan 0.000 0.218 342 P C 0.649 177.967 177.300 0.031 0.000 1.148 342 P CA 1.145 64.253 63.100 0.013 0.000 0.822 342 P CB 0.513 32.223 31.700 0.017 0.000 0.784 343 D N 0.453 120.866 120.400 0.023 0.000 2.158 343 D HA -0.136 4.504 4.640 0.000 0.000 0.197 343 D C 1.801 178.164 176.300 0.104 0.000 0.995 343 D CA 1.214 55.231 54.000 0.029 0.000 0.846 343 D CB -0.300 40.499 40.800 -0.000 0.000 0.941 343 D HN 0.419 nan 8.370 nan 0.000 0.456 344 I N -3.886 116.724 120.570 0.068 0.000 4.025 344 I HA 0.248 4.418 4.170 0.000 0.000 0.336 344 I C -0.036 176.063 176.117 -0.030 0.000 1.390 344 I CA -0.228 61.123 61.300 0.085 0.000 1.099 344 I CB -0.010 37.983 38.000 -0.012 0.000 1.049 344 I HN -0.240 nan 8.210 nan 0.000 0.394 345 M N 1.579 121.161 119.600 -0.030 0.000 2.350 345 M HA -0.183 4.297 4.480 0.000 0.000 0.190 345 M C -0.171 176.067 176.300 -0.105 0.000 0.710 345 M CA 0.800 56.052 55.300 -0.079 0.000 0.495 345 M CB -1.599 30.909 32.600 -0.155 0.000 1.136 345 M HN 0.681 nan 8.290 nan 0.000 0.901 346 A N 0.549 123.301 122.820 -0.113 0.000 2.475 346 A HA 0.946 5.266 4.320 0.000 0.000 0.301 346 A C -0.021 177.529 177.584 -0.056 0.000 1.059 346 A CA 0.129 52.088 52.037 -0.131 0.000 0.710 346 A CB 1.823 20.609 19.000 -0.356 0.000 1.288 346 A HN 0.666 nan 8.150 nan 0.000 0.408 347 S N -0.073 115.614 115.700 -0.022 0.000 2.627 347 S HA 0.952 5.422 4.470 0.000 0.000 0.283 347 S C -0.892 173.703 174.600 -0.008 0.000 1.127 347 S CA -0.540 57.625 58.200 -0.058 0.000 0.863 347 S CB 1.468 64.561 63.200 -0.179 0.000 1.121 347 S HN 1.947 nan 8.310 nan 0.000 0.479 348 Y N -1.753 118.439 120.300 -0.179 0.000 2.677 348 Y HA 0.777 5.327 4.550 0.000 0.000 0.334 348 Y C -0.888 175.014 175.900 0.003 0.000 1.196 348 Y CA -0.937 57.069 58.100 -0.157 0.000 1.059 348 Y CB 0.545 39.043 38.460 0.064 0.000 1.315 348 Y HN 0.949 nan 8.280 nan 0.000 0.455 349 S N 1.053 116.902 115.700 0.250 0.000 2.549 349 S HA 0.768 5.238 4.470 0.000 0.000 0.297 349 S C -1.724 173.146 174.600 0.450 0.000 1.115 349 S CA -0.582 57.781 58.200 0.271 0.000 1.059 349 S CB 2.035 65.448 63.200 0.355 0.000 1.046 349 S HN 0.913 nan 8.310 nan 0.000 0.506 350 Y N 1.006 121.454 120.300 0.247 0.000 2.433 350 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 350 Y C -1.664 174.352 175.900 0.193 0.000 1.026 350 Y CA -0.947 57.316 58.100 0.271 0.000 1.037 350 Y CB 1.944 40.623 38.460 0.366 0.000 1.245 350 Y HN 0.850 nan 8.280 nan 0.000 0.443 351 D N 4.523 124.663 120.400 -0.433 0.000 2.460 351 D HA 0.396 5.036 4.640 0.000 0.000 0.232 351 D C 0.423 176.386 176.300 -0.562 0.000 1.079 351 D CA 0.212 54.033 54.000 -0.298 0.000 0.864 351 D CB 1.709 42.434 40.800 -0.125 0.000 1.048 351 D HN 0.791 nan 8.370 nan 0.000 0.523 352 A N 2.778 125.402 122.820 -0.327 0.000 2.019 352 A HA -0.150 4.170 4.320 0.000 0.000 0.219 352 A C 2.031 179.576 177.584 -0.065 0.000 1.164 352 A CA 2.007 53.966 52.037 -0.130 0.000 0.644 352 A CB -0.599 18.489 19.000 0.147 0.000 0.805 352 A HN 0.637 nan 8.150 nan 0.000 0.449 353 T N -1.105 113.410 114.554 -0.065 0.000 2.915 353 T HA -0.141 4.209 4.350 0.000 0.000 0.269 353 T C 1.059 175.738 174.700 -0.035 0.000 1.071 353 T CA 1.410 63.490 62.100 -0.032 0.000 1.132 353 T CB -0.684 68.165 68.868 -0.031 0.000 0.878 353 T HN 0.847 nan 8.240 nan 0.000 0.479 354 N N -0.210 118.452 118.700 -0.062 0.000 2.160 354 N HA 0.187 4.928 4.740 0.000 0.000 0.226 354 N C -0.318 175.200 175.510 0.014 0.000 1.256 354 N CA -0.734 52.299 53.050 -0.027 0.000 0.890 354 N CB 0.175 38.630 38.487 -0.053 0.000 1.116 354 N HN 0.166 nan 8.380 nan 0.000 0.517 355 K N 0.480 120.841 120.400 -0.065 0.000 3.077 355 K HA -0.217 4.103 4.320 0.000 0.000 0.264 355 K C -1.257 175.415 176.600 0.120 0.000 1.008 355 K CA 0.422 56.699 56.287 -0.018 0.000 0.740 355 K CB -1.600 30.997 32.500 0.161 0.000 1.273 355 K HN 0.352 nan 8.250 nan 0.000 0.477 356 F N 1.284 121.119 119.950 -0.191 0.000 2.415 356 F HA 0.486 5.013 4.527 0.000 0.000 0.348 356 F C -0.038 175.790 175.800 0.047 0.000 1.119 356 F CA -1.205 56.778 58.000 -0.030 0.000 1.069 356 F CB 0.882 39.840 39.000 -0.071 0.000 1.124 356 F HN 0.100 nan 8.300 nan 0.000 0.472 357 L N 7.307 128.446 121.223 -0.139 0.000 2.346 357 L HA 0.688 5.028 4.340 0.000 0.000 0.276 357 L C -1.460 175.350 176.870 -0.100 0.000 1.006 357 L CA -0.570 54.333 54.840 0.105 0.000 0.817 357 L CB 1.473 43.676 42.059 0.240 0.000 1.272 357 L HN 0.540 nan 8.230 nan 0.000 0.421 358 I N 3.448 124.083 120.570 0.109 0.000 2.499 358 I HA 0.246 4.416 4.170 0.000 0.000 0.288 358 I C -0.489 175.849 176.117 0.368 0.000 1.048 358 I CA -0.439 60.961 61.300 0.167 0.000 1.062 358 I CB 2.100 40.185 38.000 0.141 0.000 1.238 358 I HN 0.488 nan 8.210 nan 0.000 0.426 359 S N 6.923 122.825 115.700 0.337 0.000 2.410 359 S HA 0.650 5.120 4.470 0.000 0.000 0.304 359 S C -1.008 173.777 174.600 0.308 0.000 1.095 359 S CA -0.259 58.114 58.200 0.287 0.000 1.089 359 S CB -0.005 63.357 63.200 0.270 0.000 0.968 359 S HN 0.490 nan 8.310 nan 0.000 0.480 360 Y N 0.963 121.367 120.300 0.173 0.000 2.656 360 Y HA 0.633 5.183 4.550 0.000 0.000 0.334 360 Y C -1.280 174.674 175.900 0.089 0.000 1.179 360 Y CA -1.492 56.672 58.100 0.105 0.000 1.050 360 Y CB 0.406 38.975 38.460 0.182 0.000 1.308 360 Y HN 0.274 nan 8.280 nan 0.000 0.456 361 D N 2.261 122.721 120.400 0.100 0.000 2.210 361 D HA 0.220 4.860 4.640 0.000 0.000 0.249 361 D C -0.496 175.841 176.300 0.063 0.000 1.078 361 D CA -0.132 53.862 54.000 -0.010 0.000 0.875 361 D CB 1.215 41.996 40.800 -0.032 0.000 1.175 361 D HN 0.710 nan 8.370 nan 0.000 0.440 362 N N 1.049 119.778 118.700 0.048 0.000 2.563 362 N HA 0.373 5.113 4.740 0.000 0.000 0.288 362 N C -2.371 173.184 175.510 0.075 0.000 1.246 362 N CA -1.637 51.520 53.050 0.178 0.000 0.946 362 N CB 0.042 38.641 38.487 0.187 0.000 1.213 362 N HN -0.121 nan 8.380 nan 0.000 0.578 363 P HA -0.181 nan 4.420 nan 0.000 0.216 363 P C 1.389 178.719 177.300 0.051 0.000 1.153 363 P CA 1.785 64.931 63.100 0.077 0.000 0.858 363 P CB 0.211 31.970 31.700 0.098 0.000 0.789 364 Q N -0.252 119.574 119.800 0.043 0.000 2.084 364 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 364 Q C 1.862 177.874 176.000 0.020 0.000 0.978 364 Q CA 1.570 57.390 55.803 0.028 0.000 0.844 364 Q CB -0.455 28.293 28.738 0.017 0.000 0.898 364 Q HN 0.037 nan 8.270 nan 0.000 0.426 365 V N 0.857 120.776 119.914 0.009 0.000 2.427 365 V HA -0.225 3.895 4.120 0.000 0.000 0.248 365 V C 2.322 178.423 176.094 0.012 0.000 1.051 365 V CA 1.574 63.871 62.300 -0.004 0.000 1.048 365 V CB -0.871 30.935 31.823 -0.028 0.000 0.666 365 V HN 0.505 nan 8.190 nan 0.000 0.456 366 A N 0.230 123.068 122.820 0.029 0.000 1.933 366 A HA -0.219 4.101 4.320 0.000 0.000 0.218 366 A C 2.113 179.735 177.584 0.064 0.000 1.175 366 A CA 1.917 53.991 52.037 0.062 0.000 0.628 366 A CB -0.575 18.471 19.000 0.076 0.000 0.814 366 A HN 0.582 nan 8.150 nan 0.000 0.444 367 N N 0.090 118.820 118.700 0.051 0.000 2.142 367 N HA -0.066 4.674 4.740 0.000 0.000 0.186 367 N C 1.754 177.292 175.510 0.047 0.000 1.023 367 N CA 1.300 54.380 53.050 0.049 0.000 0.852 367 N CB -0.399 38.114 38.487 0.043 0.000 0.998 367 N HN 0.495 nan 8.380 nan 0.000 0.424 368 L N 1.358 122.604 121.223 0.039 0.000 2.012 368 L HA -0.161 4.179 4.340 0.000 0.000 0.210 368 L C 2.213 179.116 176.870 0.056 0.000 1.073 368 L CA 1.307 56.173 54.840 0.043 0.000 0.748 368 L CB -0.299 41.773 42.059 0.021 0.000 0.891 368 L HN 0.114 nan 8.230 nan 0.000 0.431 369 K N -0.622 119.799 120.400 0.035 0.000 2.211 369 K HA -0.079 4.241 4.320 0.000 0.000 0.203 369 K C 2.238 178.891 176.600 0.088 0.000 1.050 369 K CA 1.158 57.478 56.287 0.054 0.000 0.945 369 K CB -0.017 32.491 32.500 0.012 0.000 0.732 369 K HN 0.184 nan 8.250 nan 0.000 0.451 370 S N 0.339 116.072 115.700 0.054 0.000 2.387 370 S HA -0.079 4.391 4.470 0.000 0.000 0.226 370 S C 2.064 176.675 174.600 0.018 0.000 1.026 370 S CA 1.241 59.449 58.200 0.012 0.000 0.972 370 S CB -0.246 62.966 63.200 0.019 0.000 0.814 370 S HN 0.558 nan 8.310 nan 0.000 0.477 371 G N 0.017 108.855 108.800 0.063 0.000 2.408 371 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 371 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 371 G C 1.255 176.227 174.900 0.119 0.000 1.150 371 G CA 0.659 45.807 45.100 0.079 0.000 0.776 371 G HN 0.520 nan 8.290 nan 0.000 0.542 372 Y N 1.233 121.533 120.300 -0.001 0.000 2.145 372 Y HA -0.045 4.505 4.550 0.000 0.000 0.286 372 Y C 2.575 178.468 175.900 -0.012 0.000 1.145 372 Y CA 1.143 59.242 58.100 -0.002 0.000 1.148 372 Y CB -0.229 38.205 38.460 -0.042 0.000 0.981 372 Y HN 0.178 nan 8.280 nan 0.000 0.507 373 I N 0.131 120.697 120.570 -0.007 0.000 2.208 373 I HA -0.368 3.802 4.170 0.000 0.000 0.245 373 I C 2.286 178.359 176.117 -0.073 0.000 1.097 373 I CA 1.804 63.037 61.300 -0.112 0.000 1.363 373 I CB -0.350 37.560 38.000 -0.150 0.000 1.051 373 I HN 0.189 nan 8.210 nan 0.000 0.413 374 K N -0.137 120.243 120.400 -0.034 0.000 2.097 374 K HA -0.135 4.185 4.320 0.000 0.000 0.205 374 K C 2.342 178.964 176.600 0.038 0.000 1.050 374 K CA 1.470 57.796 56.287 0.064 0.000 0.938 374 K CB -0.245 32.294 32.500 0.065 0.000 0.718 374 K HN 0.159 nan 8.250 nan 0.000 0.442 375 S N 0.934 116.631 115.700 -0.006 0.000 2.356 375 S HA -0.107 4.363 4.470 0.000 0.000 0.223 375 S C 1.671 176.231 174.600 -0.067 0.000 1.032 375 S CA 1.103 59.294 58.200 -0.015 0.000 1.005 375 S CB -0.018 63.192 63.200 0.015 0.000 0.867 375 S HN 0.108 nan 8.310 nan 0.000 0.449 376 L N 1.304 122.419 121.223 -0.179 0.000 2.591 376 L HA 0.362 4.702 4.340 0.000 0.000 0.228 376 L C 1.545 178.356 176.870 -0.099 0.000 1.133 376 L CA 0.875 55.602 54.840 -0.189 0.000 0.880 376 L CB -0.738 41.089 42.059 -0.387 0.000 1.033 376 L HN 0.503 nan 8.230 nan 0.000 0.450 377 G N 0.189 108.969 108.800 -0.034 0.000 2.295 377 G HA2 -0.275 3.686 3.960 0.000 0.000 0.287 377 G HA3 -0.275 3.686 3.960 0.000 0.000 0.287 377 G C 0.367 175.286 174.900 0.031 0.000 1.055 377 G CA 0.168 45.286 45.100 0.031 0.000 0.922 377 G HN 0.269 nan 8.290 nan 0.000 0.503 378 L N -0.926 120.312 121.223 0.025 0.000 2.476 378 L HA 0.445 4.785 4.340 0.000 0.000 0.255 378 L C 2.029 178.960 176.870 0.102 0.000 1.218 378 L CA 0.192 55.037 54.840 0.008 0.000 0.819 378 L CB 0.296 42.320 42.059 -0.058 0.000 1.119 378 L HN 0.205 nan 8.230 nan 0.000 0.485 379 G N -0.649 108.175 108.800 0.039 0.000 2.848 379 G HA2 0.386 4.346 3.960 0.000 0.000 0.208 379 G HA3 0.386 4.346 3.960 0.000 0.000 0.208 379 G C 0.584 175.517 174.900 0.054 0.000 1.152 379 G CA 0.673 45.790 45.100 0.028 0.000 0.789 379 G HN 1.015 nan 8.290 nan 0.000 0.531 380 G N -1.472 107.372 108.800 0.072 0.000 2.250 380 G HA2 0.520 4.480 3.960 0.000 0.000 0.252 380 G HA3 0.520 4.480 3.960 0.000 0.000 0.252 380 G C -0.984 173.815 174.900 -0.168 0.000 1.325 380 G CA -0.224 44.868 45.100 -0.013 0.000 1.091 380 G HN 1.196 nan 8.290 nan 0.000 0.476 381 A N -0.527 122.136 122.820 -0.262 0.000 2.401 381 A HA 0.921 5.241 4.320 0.000 0.000 0.310 381 A C -0.296 176.923 177.584 -0.609 0.000 1.075 381 A CA -0.146 51.579 52.037 -0.520 0.000 0.746 381 A CB 1.952 20.510 19.000 -0.737 0.000 1.277 381 A HN 1.857 nan 8.150 nan 0.000 0.425 382 M N 2.103 121.303 119.600 -0.667 0.000 2.501 382 M HA 0.597 5.077 4.480 0.000 0.000 0.293 382 M C -2.346 173.767 176.300 -0.312 0.000 1.192 382 M CA -0.495 54.641 55.300 -0.274 0.000 0.886 382 M CB 1.725 34.360 32.600 0.059 0.000 1.710 382 M HN 0.800 nan 8.290 nan 0.000 0.457 383 W N 2.982 124.469 121.300 0.312 0.000 3.032 383 W HA 0.422 5.082 4.660 0.000 0.000 0.335 383 W C -1.416 175.356 176.519 0.421 0.000 1.154 383 W CA -0.667 56.869 57.345 0.319 0.000 1.204 383 W CB 1.607 31.172 29.460 0.175 0.000 1.416 383 W HN 0.711 nan 8.180 nan 0.000 0.521 384 W N 5.000 126.550 121.300 0.416 0.000 2.538 384 W HA 0.357 5.017 4.660 0.000 0.000 0.322 384 W C -1.343 175.319 176.519 0.239 0.000 1.028 384 W CA -0.605 56.887 57.345 0.245 0.000 1.228 384 W CB 1.557 31.035 29.460 0.030 0.000 1.356 384 W HN 0.573 nan 8.180 nan 0.000 0.452 385 D N 0.920 121.231 120.400 -0.148 0.000 2.531 385 D HA 0.325 4.965 4.640 0.000 0.000 0.244 385 D C 0.945 177.087 176.300 -0.265 0.000 1.090 385 D CA -0.392 53.275 54.000 -0.556 0.000 0.989 385 D CB 1.590 41.589 40.800 -1.335 0.000 1.433 385 D HN 0.061 nan 8.370 nan 0.000 0.492 386 S N -0.126 115.434 115.700 -0.235 0.000 2.419 386 S HA -0.247 4.223 4.470 0.000 0.000 0.235 386 S C 1.796 176.141 174.600 -0.425 0.000 1.019 386 S CA 1.333 59.458 58.200 -0.125 0.000 0.982 386 S CB -0.999 62.311 63.200 0.182 0.000 0.789 386 S HN 0.594 nan 8.310 nan 0.000 0.490 387 S N 1.720 116.971 115.700 -0.749 0.000 2.489 387 S HA 0.012 4.482 4.470 0.000 0.000 0.228 387 S C 1.647 175.997 174.600 -0.417 0.000 0.995 387 S CA 0.653 58.216 58.200 -1.062 0.000 0.934 387 S CB -0.640 62.062 63.200 -0.829 0.000 0.771 387 S HN 0.772 nan 8.310 nan 0.000 0.522 388 S N -0.016 115.571 115.700 -0.188 0.000 2.568 388 S HA 0.266 4.736 4.470 0.000 0.000 0.232 388 S C -0.081 174.582 174.600 0.106 0.000 0.975 388 S CA -0.565 57.653 58.200 0.030 0.000 0.949 388 S CB -0.226 63.067 63.200 0.155 0.000 0.829 388 S HN 0.394 nan 8.310 nan 0.000 0.479 389 D N 2.239 122.665 120.400 0.043 0.000 2.354 389 D HA 0.330 4.970 4.640 0.000 0.000 0.247 389 D C 0.024 176.393 176.300 0.115 0.000 1.138 389 D CA -0.245 53.830 54.000 0.125 0.000 0.958 389 D CB 0.914 41.701 40.800 -0.022 0.000 1.144 389 D HN 0.167 nan 8.370 nan 0.000 0.458 390 K N -0.268 120.240 120.400 0.180 0.000 2.117 390 K HA 0.344 4.664 4.320 0.000 0.000 0.240 390 K C 0.260 176.889 176.600 0.049 0.000 1.031 390 K CA -0.486 55.834 56.287 0.057 0.000 0.909 390 K CB 0.655 33.175 32.500 0.033 0.000 1.097 390 K HN 0.561 nan 8.250 nan 0.000 0.492 391 T N -2.238 112.332 114.554 0.026 0.000 2.923 391 T HA 0.603 4.953 4.350 0.000 0.000 0.281 391 T C 0.784 175.498 174.700 0.022 0.000 0.995 391 T CA -0.256 61.858 62.100 0.023 0.000 0.985 391 T CB 1.373 70.254 68.868 0.022 0.000 1.114 391 T HN 0.816 nan 8.240 nan 0.000 0.548 392 G N 0.990 109.800 108.800 0.017 0.000 2.566 392 G HA2 -0.299 3.661 3.960 0.000 0.000 0.280 392 G HA3 -0.299 3.661 3.960 0.000 0.000 0.280 392 G C 0.971 175.883 174.900 0.019 0.000 1.225 392 G CA 0.272 45.381 45.100 0.015 0.000 0.966 392 G HN 1.190 nan 8.290 nan 0.000 0.560 393 S N 0.792 116.504 115.700 0.021 0.000 2.555 393 S HA 0.049 4.519 4.470 0.000 0.000 0.230 393 S C 1.442 176.068 174.600 0.042 0.000 0.978 393 S CA 1.452 59.667 58.200 0.026 0.000 0.934 393 S CB -0.091 63.123 63.200 0.023 0.000 0.766 393 S HN 0.535 nan 8.310 nan 0.000 0.533 394 D N 1.365 121.797 120.400 0.052 0.000 2.349 394 D HA 0.072 4.712 4.640 0.000 0.000 0.215 394 D C 0.756 177.140 176.300 0.139 0.000 1.016 394 D CA 0.196 54.251 54.000 0.092 0.000 0.870 394 D CB -0.099 40.744 40.800 0.072 0.000 0.917 394 D HN 0.254 nan 8.370 nan 0.000 0.524 395 S N 0.532 116.279 115.700 0.078 0.000 2.544 395 S HA 0.029 4.499 4.470 0.000 0.000 0.290 395 S C 1.524 176.121 174.600 -0.006 0.000 1.276 395 S CA -0.389 57.836 58.200 0.042 0.000 1.075 395 S CB 0.353 63.541 63.200 -0.020 0.000 0.849 395 S HN 0.116 nan 8.310 nan 0.000 0.494 396 L N 5.435 126.615 121.223 -0.072 0.000 2.156 396 L HA -0.047 4.293 4.340 0.000 0.000 0.208 396 L C 2.195 178.934 176.870 -0.218 0.000 1.095 396 L CA 0.918 55.677 54.840 -0.135 0.000 0.770 396 L CB -0.419 41.495 42.059 -0.242 0.000 0.914 396 L HN 0.736 nan 8.230 nan 0.000 0.439 397 I N -0.289 119.966 120.570 -0.524 0.000 2.179 397 I HA -0.269 3.901 4.170 0.000 0.000 0.242 397 I C 2.486 178.465 176.117 -0.230 0.000 1.088 397 I CA 1.552 62.367 61.300 -0.808 0.000 1.357 397 I CB -0.484 36.974 38.000 -0.903 0.000 1.051 397 I HN 0.249 nan 8.210 nan 0.000 0.409 398 T N 0.001 114.478 114.554 -0.128 0.000 2.746 398 T HA -0.149 4.201 4.350 0.000 0.000 0.267 398 T C 1.892 176.607 174.700 0.025 0.000 1.039 398 T CA 1.911 63.999 62.100 -0.020 0.000 1.142 398 T CB -0.330 68.529 68.868 -0.015 0.000 0.866 398 T HN 0.365 nan 8.240 nan 0.000 0.444 399 T N 1.889 116.457 114.554 0.023 0.000 2.684 399 T HA -0.094 4.256 4.350 0.000 0.000 0.267 399 T C 2.175 176.931 174.700 0.093 0.000 1.036 399 T CA 1.116 63.248 62.100 0.054 0.000 1.148 399 T CB -0.562 68.339 68.868 0.054 0.000 0.863 399 T HN 0.151 nan 8.240 nan 0.000 0.436 400 V N 1.064 121.071 119.914 0.155 0.000 2.307 400 V HA -0.135 3.985 4.120 0.000 0.000 0.245 400 V C 2.686 178.904 176.094 0.208 0.000 1.045 400 V CA 1.236 63.671 62.300 0.226 0.000 1.024 400 V CB -0.733 31.371 31.823 0.468 0.000 0.651 400 V HN 0.294 nan 8.190 nan 0.000 0.449 401 V N 0.904 120.973 119.914 0.258 0.000 2.324 401 V HA -0.288 3.832 4.120 0.000 0.000 0.250 401 V C 2.325 178.497 176.094 0.130 0.000 1.060 401 V CA 2.329 64.795 62.300 0.278 0.000 1.042 401 V CB -0.823 31.189 31.823 0.316 0.000 0.650 401 V HN 0.594 nan 8.190 nan 0.000 0.450 402 N N 0.207 118.955 118.700 0.080 0.000 2.216 402 N HA -0.050 4.690 4.740 0.000 0.000 0.183 402 N C 1.856 177.391 175.510 0.042 0.000 1.017 402 N CA 1.472 54.544 53.050 0.037 0.000 0.861 402 N CB -0.373 38.130 38.487 0.027 0.000 0.986 402 N HN 0.496 nan 8.380 nan 0.000 0.428 403 A N 0.987 123.840 122.820 0.055 0.000 2.015 403 A HA -0.002 4.318 4.320 0.000 0.000 0.219 403 A C 2.195 179.796 177.584 0.028 0.000 1.163 403 A CA 0.756 52.819 52.037 0.043 0.000 0.646 403 A CB -0.505 18.525 19.000 0.049 0.000 0.806 403 A HN 0.205 nan 8.150 nan 0.000 0.448 404 L N -1.933 119.303 121.223 0.021 0.000 2.492 404 L HA 0.162 4.502 4.340 0.000 0.000 0.223 404 L C 1.682 178.599 176.870 0.079 0.000 1.132 404 L CA 0.736 55.560 54.840 -0.028 0.000 0.850 404 L CB 0.025 41.996 42.059 -0.147 0.000 0.966 404 L HN 0.591 nan 8.230 nan 0.000 0.454 405 G N -1.202 107.637 108.800 0.065 0.000 2.273 405 G HA2 0.095 4.055 3.960 0.000 0.000 0.162 405 G HA3 0.095 4.055 3.960 0.000 0.000 0.162 405 G C 0.490 175.392 174.900 0.002 0.000 1.006 405 G CA -0.354 44.781 45.100 0.058 0.000 0.704 405 G HN 0.687 nan 8.290 nan 0.000 0.487 406 G N -1.301 107.477 108.800 -0.037 0.000 2.707 406 G HA2 0.297 4.257 3.960 0.000 0.000 0.686 406 G HA3 0.297 4.257 3.960 0.000 0.000 0.686 406 G C 0.966 175.619 174.900 -0.412 0.000 1.315 406 G CA 0.825 45.834 45.100 -0.152 0.000 0.832 406 G HN 1.796 nan 8.290 nan 0.000 0.573 407 T N -2.003 112.188 114.554 -0.604 0.000 2.946 407 T HA 0.095 4.445 4.350 0.000 0.000 0.271 407 T C 2.478 176.783 174.700 -0.659 0.000 1.104 407 T CA 1.975 63.375 62.100 -1.166 0.000 1.114 407 T CB -0.307 68.178 68.868 -0.638 0.000 0.867 407 T HN 1.963 nan 8.240 nan 0.000 0.513 408 G N 1.505 110.120 108.800 -0.309 0.000 2.471 408 G HA2 -0.015 3.945 3.960 0.000 0.000 0.219 408 G HA3 -0.015 3.945 3.960 0.000 0.000 0.219 408 G C 1.463 176.335 174.900 -0.046 0.000 1.125 408 G CA 0.824 45.846 45.100 -0.130 0.000 0.775 408 G HN 0.776 nan 8.290 nan 0.000 0.548 409 V N -3.124 116.780 119.914 -0.017 0.000 3.596 409 V HA 0.442 4.562 4.120 0.000 0.000 0.289 409 V C 0.443 176.706 176.094 0.283 0.000 1.336 409 V CA -1.083 61.291 62.300 0.123 0.000 1.137 409 V CB -0.943 31.008 31.823 0.213 0.000 0.966 409 V HN -0.044 nan 8.190 nan 0.000 0.428 410 F N 2.239 122.245 119.950 0.094 0.000 2.450 410 F HA 0.375 4.902 4.527 0.000 0.000 0.339 410 F C 1.006 176.826 175.800 0.034 0.000 1.146 410 F CA -1.397 56.658 58.000 0.091 0.000 1.267 410 F CB 0.499 39.544 39.000 0.076 0.000 1.178 410 F HN 0.308 nan 8.300 nan 0.000 0.585 411 E N 2.157 122.472 120.200 0.192 0.000 2.414 411 E HA -0.013 4.337 4.350 0.000 0.000 0.263 411 E C -0.934 175.729 176.600 0.106 0.000 1.000 411 E CA -0.382 56.072 56.400 0.089 0.000 0.914 411 E CB 0.506 30.233 29.700 0.045 0.000 0.948 411 E HN 0.369 nan 8.360 nan 0.000 0.444 412 Q N 2.435 122.281 119.800 0.076 0.000 2.348 412 Q HA 0.312 4.652 4.340 0.000 0.000 0.265 412 Q C -1.260 174.767 176.000 0.045 0.000 0.998 412 Q CA -0.388 55.453 55.803 0.064 0.000 0.831 412 Q CB 1.880 30.649 28.738 0.052 0.000 1.251 412 Q HN 0.394 nan 8.270 nan 0.000 0.456 413 S N 2.521 118.243 115.700 0.037 0.000 2.689 413 S HA 0.158 4.628 4.470 0.000 0.000 0.274 413 S C -0.988 173.624 174.600 0.020 0.000 1.176 413 S CA -0.530 57.693 58.200 0.039 0.000 1.014 413 S CB 1.082 64.328 63.200 0.078 0.000 1.071 413 S HN 0.605 nan 8.310 nan 0.000 0.478 414 Q N 3.297 123.105 119.800 0.012 0.000 2.337 414 Q HA 0.192 4.532 4.340 0.000 0.000 0.270 414 Q C 0.579 176.582 176.000 0.006 0.000 1.002 414 Q CA -0.136 55.667 55.803 0.001 0.000 0.888 414 Q CB 0.465 29.199 28.738 -0.007 0.000 1.222 414 Q HN 0.788 nan 8.270 nan 0.000 0.400 415 N N 1.721 120.426 118.700 0.009 0.000 2.364 415 N HA 0.110 4.850 4.740 0.000 0.000 0.264 415 N C -0.986 174.558 175.510 0.058 0.000 1.263 415 N CA -0.486 52.591 53.050 0.045 0.000 0.959 415 N CB 0.542 39.054 38.487 0.041 0.000 1.204 415 N HN 0.490 nan 8.380 nan 0.000 0.550 416 E N -1.070 119.220 120.200 0.149 0.000 2.179 416 E HA 0.376 4.726 4.350 0.000 0.000 0.275 416 E C -0.491 176.272 176.600 0.272 0.000 0.945 416 E CA -0.395 56.097 56.400 0.154 0.000 0.792 416 E CB 0.861 30.686 29.700 0.208 0.000 1.125 416 E HN 0.655 nan 8.360 nan 0.000 0.397 417 L N 2.190 123.523 121.223 0.184 0.000 2.781 417 L HA 0.360 4.700 4.340 0.000 0.000 0.245 417 L C 0.058 177.166 176.870 0.398 0.000 1.118 417 L CA -0.111 54.916 54.840 0.313 0.000 0.918 417 L CB 0.591 42.711 42.059 0.102 0.000 1.246 417 L HN 0.453 nan 8.230 nan 0.000 0.526 418 D N -0.054 120.403 120.400 0.094 0.000 2.329 418 D HA 0.208 4.848 4.640 0.000 0.000 0.232 418 D C -1.172 174.981 176.300 -0.245 0.000 1.088 418 D CA -0.185 53.829 54.000 0.022 0.000 0.835 418 D CB 0.607 41.397 40.800 -0.017 0.000 1.078 418 D HN -0.071 nan 8.370 nan 0.000 0.495 419 Y N 4.947 125.314 120.300 0.111 0.000 2.748 419 Y HA 0.261 4.811 4.550 0.000 0.000 0.359 419 Y C -1.403 174.531 175.900 0.057 0.000 1.030 419 Y CA -1.725 56.440 58.100 0.109 0.000 1.169 419 Y CB 1.603 40.082 38.460 0.032 0.000 1.127 419 Y HN 0.369 nan 8.280 nan 0.000 0.644 420 P HA -0.159 nan 4.420 nan 0.000 0.221 420 P C 0.770 178.105 177.300 0.059 0.000 1.145 420 P CA 1.438 64.571 63.100 0.056 0.000 0.795 420 P CB 0.381 32.090 31.700 0.015 0.000 0.775 421 V N -4.054 115.921 119.914 0.103 0.000 3.085 421 V HA 0.303 4.423 4.120 0.000 0.000 0.345 421 V C 0.798 176.918 176.094 0.044 0.000 1.397 421 V CA -0.622 61.722 62.300 0.072 0.000 1.165 421 V CB -0.579 31.303 31.823 0.099 0.000 1.153 421 V HN -0.008 nan 8.190 nan 0.000 0.495 422 S N 1.696 117.425 115.700 0.049 0.000 2.562 422 S HA 0.110 4.580 4.470 0.000 0.000 0.281 422 S C 1.383 175.905 174.600 -0.131 0.000 1.333 422 S CA 0.491 58.676 58.200 -0.025 0.000 1.052 422 S CB 1.248 64.451 63.200 0.005 0.000 0.884 422 S HN 0.814 nan 8.310 nan 0.000 0.506 423 Q N 3.063 122.684 119.800 -0.298 0.000 2.369 423 Q HA -0.033 4.307 4.340 0.000 0.000 0.206 423 Q C -0.655 175.064 176.000 -0.467 0.000 0.963 423 Q CA 1.010 56.568 55.803 -0.409 0.000 0.894 423 Q CB -0.285 28.115 28.738 -0.563 0.000 0.965 423 Q HN 0.743 nan 8.270 nan 0.000 0.475 424 Y N 2.474 122.694 120.300 -0.134 0.000 2.452 424 Y HA 0.112 4.662 4.550 0.000 0.000 0.348 424 Y C 0.609 176.406 175.900 -0.172 0.000 0.985 424 Y CA -0.976 57.017 58.100 -0.178 0.000 1.214 424 Y CB 0.776 39.080 38.460 -0.260 0.000 1.136 424 Y HN 0.048 nan 8.280 nan 0.000 0.523 425 D N 1.717 122.111 120.400 -0.010 0.000 2.123 425 D HA -0.215 4.425 4.640 0.000 0.000 0.196 425 D C 1.607 177.865 176.300 -0.070 0.000 0.992 425 D CA 1.718 55.694 54.000 -0.040 0.000 0.833 425 D CB -0.034 40.749 40.800 -0.029 0.000 0.954 425 D HN 0.644 nan 8.370 nan 0.000 0.455 426 N N 1.386 120.018 118.700 -0.113 0.000 2.106 426 N HA -0.148 4.593 4.740 0.000 0.000 0.188 426 N C 2.102 177.485 175.510 -0.211 0.000 1.029 426 N CA 0.614 53.566 53.050 -0.164 0.000 0.848 426 N CB -1.031 37.309 38.487 -0.245 0.000 1.007 426 N HN 0.268 nan 8.380 nan 0.000 0.423 427 L N 0.161 121.212 121.223 -0.286 0.000 2.109 427 L HA 0.062 4.402 4.340 0.000 0.000 0.207 427 L C 2.821 179.505 176.870 -0.310 0.000 1.086 427 L CA 0.861 55.420 54.840 -0.469 0.000 0.760 427 L CB -0.170 41.551 42.059 -0.564 0.000 0.910 427 L HN 0.114 nan 8.230 nan 0.000 0.437 428 R N -0.185 120.230 120.500 -0.143 0.000 2.152 428 R HA -0.116 4.224 4.340 0.000 0.000 0.232 428 R C 0.767 177.050 176.300 -0.029 0.000 1.117 428 R CA 1.187 57.258 56.100 -0.048 0.000 0.981 428 R CB -0.031 30.253 30.300 -0.027 0.000 0.870 428 R HN 0.436 nan 8.270 nan 0.000 0.451 429 N N -0.239 118.429 118.700 -0.052 0.000 2.320 429 N HA 0.074 4.814 4.740 0.000 0.000 0.237 429 N C 0.134 175.642 175.510 -0.003 0.000 1.129 429 N CA 0.800 53.838 53.050 -0.021 0.000 0.854 429 N CB 1.301 39.773 38.487 -0.025 0.000 1.083 429 N HN 0.421 nan 8.380 nan 0.000 0.504 430 G N 1.333 110.140 108.800 0.011 0.000 2.155 430 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 430 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 430 G C 0.416 175.409 174.900 0.155 0.000 0.983 430 G CA 0.538 45.717 45.100 0.133 0.000 0.676 430 G HN 0.396 nan 8.290 nan 0.000 0.528 431 M N -0.655 118.939 119.600 -0.010 0.000 2.350 431 M HA -0.150 4.330 4.480 0.000 0.000 0.190 431 M C 0.500 176.811 176.300 0.018 0.000 0.710 431 M CA 0.479 55.768 55.300 -0.018 0.000 0.495 431 M CB -1.133 31.509 32.600 0.069 0.000 1.136 431 M HN 0.494 nan 8.290 nan 0.000 0.901 432 Q N 1.033 120.834 119.800 0.000 0.000 2.263 432 Q HA 0.436 4.776 4.340 0.000 0.000 0.289 432 Q C 0.887 176.883 176.000 -0.007 0.000 1.061 432 Q CA 1.085 56.889 55.803 0.003 0.000 0.927 432 Q CB 0.372 29.110 28.738 -0.000 0.000 1.154 432 Q HN 0.706 nan 8.270 nan 0.000 0.378 433 T N 0.000 114.550 114.554 -0.007 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 433 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658