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 3ch9_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 0.000 177.590 177.584 0.010 0.000 1.274 39 A CA 0.000 52.043 52.037 0.009 0.000 0.836 39 A CB 0.000 19.007 19.000 0.012 0.000 0.831 40 S N 0.154 115.865 115.700 0.018 0.000 2.627 40 S HA 0.705 5.175 4.470 0.000 0.000 0.283 40 S C -0.146 174.464 174.600 0.017 0.000 1.127 40 S CA 0.358 58.566 58.200 0.013 0.000 0.863 40 S CB 1.480 64.685 63.200 0.009 0.000 1.121 40 S HN 1.919 nan 8.310 nan 0.000 0.479 41 S N 0.262 115.962 115.700 -0.001 0.000 2.632 41 S HA 0.931 5.401 4.470 0.000 0.000 0.271 41 S C 0.546 175.121 174.600 -0.041 0.000 1.260 41 S CA 0.043 58.234 58.200 -0.015 0.000 1.010 41 S CB 0.552 63.734 63.200 -0.030 0.000 0.965 41 S HN 2.105 nan 8.310 nan 0.000 0.534 42 G N 0.143 108.898 108.800 -0.076 0.000 2.336 42 G HA2 0.352 4.312 3.960 0.000 0.000 0.286 42 G HA3 0.352 4.312 3.960 0.000 0.000 0.286 42 G C -1.887 172.921 174.900 -0.155 0.000 1.269 42 G CA -0.957 44.050 45.100 -0.155 0.000 0.873 42 G HN 0.611 nan 8.290 nan 0.000 0.494 43 Y N 0.945 121.293 120.300 0.079 0.000 2.326 43 Y HA 0.634 5.184 4.550 0.000 0.000 0.333 43 Y C 1.477 177.314 175.900 -0.105 0.000 1.240 43 Y CA 0.001 58.109 58.100 0.013 0.000 1.365 43 Y CB 0.725 39.241 38.460 0.092 0.000 1.289 43 Y HN 0.318 nan 8.280 nan 0.000 0.548 44 R N 0.409 120.891 120.500 -0.031 0.000 2.668 44 R HA 0.602 4.942 4.340 0.000 0.000 0.279 44 R C -0.818 175.323 176.300 -0.265 0.000 0.976 44 R CA -0.957 55.014 56.100 -0.215 0.000 0.978 44 R CB 1.769 31.833 30.300 -0.393 0.000 1.133 44 R HN 0.549 nan 8.270 nan 0.000 0.484 45 S N 1.722 117.232 115.700 -0.317 0.000 2.718 45 S HA 0.386 4.856 4.470 0.000 0.000 0.294 45 S C -0.941 173.700 174.600 0.068 0.000 1.157 45 S CA -0.613 57.510 58.200 -0.128 0.000 1.121 45 S CB 0.717 63.723 63.200 -0.325 0.000 1.015 45 S HN 0.307 nan 8.310 nan 0.000 0.479 46 V N 4.754 124.748 119.914 0.133 0.000 2.581 46 V HA 0.821 4.942 4.120 0.000 0.000 0.303 46 V C -0.273 175.996 176.094 0.292 0.000 1.041 46 V CA -0.690 61.714 62.300 0.173 0.000 0.907 46 V CB 1.718 33.589 31.823 0.079 0.000 0.994 46 V HN 0.624 nan 8.190 nan 0.000 0.442 47 V N 4.252 124.296 119.914 0.217 0.000 2.932 47 V HA 0.557 4.677 4.120 0.000 0.000 0.307 47 V C -1.773 174.369 176.094 0.080 0.000 1.147 47 V CA -0.536 61.920 62.300 0.261 0.000 0.951 47 V CB 2.337 34.322 31.823 0.269 0.000 1.031 47 V HN 0.744 nan 8.190 nan 0.000 0.426 48 Y N 5.243 125.594 120.300 0.086 0.000 2.316 48 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 48 Y C -0.233 175.530 175.900 -0.228 0.000 1.083 48 Y CA 0.039 58.083 58.100 -0.092 0.000 1.206 48 Y CB 1.432 39.726 38.460 -0.277 0.000 1.195 48 Y HN 0.634 nan 8.280 nan 0.000 0.497 49 F N 5.017 124.865 119.950 -0.169 0.000 2.426 49 F HA 0.573 5.100 4.527 0.000 0.000 0.348 49 F C -0.750 174.759 175.800 -0.486 0.000 1.124 49 F CA -1.272 56.590 58.000 -0.230 0.000 1.008 49 F CB 0.663 39.633 39.000 -0.050 0.000 1.139 49 F HN 0.230 nan 8.300 nan 0.000 0.452 50 V N 4.377 123.514 119.914 -1.296 0.000 2.439 50 V HA 0.306 4.426 4.120 0.000 0.000 0.282 50 V C 0.679 175.962 176.094 -1.353 0.000 1.039 50 V CA -0.576 60.819 62.300 -1.509 0.000 0.913 50 V CB 1.243 31.700 31.823 -2.276 0.000 0.983 50 V HN 0.872 nan 8.190 nan 0.000 0.460 51 N N 4.161 122.366 118.700 -0.824 0.000 2.520 51 N HA -0.139 4.601 4.740 0.000 0.000 0.185 51 N C 1.045 176.504 175.510 -0.086 0.000 1.068 51 N CA 1.567 54.447 53.050 -0.283 0.000 0.911 51 N CB -0.595 37.827 38.487 -0.109 0.000 0.961 51 N HN 0.993 nan 8.380 nan 0.000 0.446 52 W N -1.490 119.762 121.300 -0.081 0.000 3.256 52 W HA 0.629 5.289 4.660 0.000 0.000 0.269 52 W C 1.490 177.971 176.519 -0.063 0.000 1.310 52 W CA -0.247 57.168 57.345 0.116 0.000 1.673 52 W CB -0.342 29.217 29.460 0.165 0.000 1.115 52 W HN 0.097 nan 8.180 nan 0.000 0.686 53 A N 2.226 124.727 122.820 -0.533 0.000 2.119 53 A HA -0.076 4.244 4.320 0.000 0.000 0.217 53 A C 1.915 179.350 177.584 -0.250 0.000 1.153 53 A CA 1.354 53.092 52.037 -0.499 0.000 0.692 53 A CB -0.999 17.552 19.000 -0.748 0.000 0.799 53 A HN 0.681 nan 8.150 nan 0.000 0.458 54 I N -4.557 115.864 120.570 -0.249 0.000 3.291 54 I HA -0.009 4.161 4.170 0.000 0.000 0.279 54 I C 1.569 177.566 176.117 -0.200 0.000 1.294 54 I CA 0.470 61.658 61.300 -0.187 0.000 1.428 54 I CB -0.327 37.551 38.000 -0.204 0.000 1.070 54 I HN 0.210 nan 8.210 nan 0.000 0.478 55 Y N 2.106 122.452 120.300 0.077 0.000 3.173 55 Y HA 0.394 4.944 4.550 0.000 0.000 0.210 55 Y C 2.673 178.563 175.900 -0.016 0.000 0.894 55 Y CA 0.962 59.102 58.100 0.067 0.000 0.986 55 Y CB -1.319 37.192 38.460 0.085 0.000 1.094 55 Y HN -0.084 nan 8.280 nan 0.000 0.463 56 G N 0.028 108.904 108.800 0.126 0.000 2.469 56 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 56 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 56 G C 1.530 176.228 174.900 -0.337 0.000 1.150 56 G CA 1.029 46.112 45.100 -0.028 0.000 0.763 56 G HN 0.323 nan 8.290 nan 0.000 0.561 57 R N -0.305 119.788 120.500 -0.679 0.000 2.280 57 R HA 0.014 4.354 4.340 0.000 0.000 0.207 57 R C 1.142 177.363 176.300 -0.133 0.000 1.043 57 R CA 0.453 56.161 56.100 -0.652 0.000 1.006 57 R CB -0.201 29.672 30.300 -0.710 0.000 0.885 57 R HN 0.369 nan 8.270 nan 0.000 0.467 58 N N 0.876 119.549 118.700 -0.044 0.000 2.714 58 N HA -0.263 4.477 4.740 0.000 0.000 0.252 58 N C -1.429 174.148 175.510 0.113 0.000 1.014 58 N CA 0.777 53.864 53.050 0.061 0.000 0.735 58 N CB -1.215 37.332 38.487 0.100 0.000 0.924 58 N HN 0.467 nan 8.380 nan 0.000 0.540 59 H N 0.107 119.152 119.070 -0.042 0.000 2.589 59 H HA 0.664 5.220 4.556 0.000 0.000 0.335 59 H C -0.511 174.892 175.328 0.126 0.000 1.019 59 H CA -0.655 55.394 56.048 0.002 0.000 1.213 59 H CB 0.620 30.317 29.762 -0.107 0.000 1.472 59 H HN 0.340 nan 8.280 nan 0.000 0.508 60 N N 4.757 123.356 118.700 -0.168 0.000 2.453 60 N HA 0.264 5.004 4.740 0.000 0.000 0.290 60 N C -2.087 173.230 175.510 -0.321 0.000 1.250 60 N CA -1.825 51.190 53.050 -0.058 0.000 0.815 60 N CB 1.653 40.168 38.487 0.047 0.000 1.381 60 N HN 0.358 nan 8.380 nan 0.000 0.510 61 P HA -0.189 nan 4.420 nan 0.000 0.216 61 P C 0.560 177.601 177.300 -0.431 0.000 1.154 61 P CA 1.549 64.212 63.100 -0.729 0.000 0.865 61 P CB 0.206 31.459 31.700 -0.744 0.000 0.789 62 Q N -0.826 118.747 119.800 -0.378 0.000 2.368 62 Q HA -0.155 4.185 4.340 0.000 0.000 0.210 62 Q C 1.368 177.268 176.000 -0.167 0.000 0.982 62 Q CA 1.223 56.868 55.803 -0.262 0.000 0.884 62 Q CB -0.778 27.809 28.738 -0.251 0.000 0.933 62 Q HN 0.376 nan 8.270 nan 0.000 0.460 63 D N -0.475 119.825 120.400 -0.166 0.000 2.348 63 D HA 0.024 4.664 4.640 0.000 0.000 0.211 63 D C 0.041 176.348 176.300 0.012 0.000 0.998 63 D CA 0.139 54.109 54.000 -0.049 0.000 0.873 63 D CB 0.210 41.020 40.800 0.016 0.000 0.925 63 D HN 0.268 nan 8.370 nan 0.000 0.524 64 L N 2.942 124.139 121.223 -0.043 0.000 2.490 64 L HA 0.052 4.392 4.340 0.000 0.000 0.274 64 L C -1.581 175.290 176.870 0.003 0.000 1.201 64 L CA -0.947 53.902 54.840 0.015 0.000 0.869 64 L CB 0.108 42.143 42.059 -0.040 0.000 1.123 64 L HN -0.179 nan 8.230 nan 0.000 0.484 65 P HA 0.006 nan 4.420 nan 0.000 0.226 65 P C 1.029 178.345 177.300 0.026 0.000 1.783 65 P CA -0.167 62.941 63.100 0.013 0.000 0.980 65 P CB 0.091 31.792 31.700 0.001 0.000 1.967 66 V N -0.935 118.983 119.914 0.006 0.000 2.568 66 V HA -0.204 3.916 4.120 0.000 0.000 0.253 66 V C 1.857 177.978 176.094 0.045 0.000 1.072 66 V CA 1.562 63.869 62.300 0.011 0.000 1.084 66 V CB -1.139 30.665 31.823 -0.031 0.000 0.676 66 V HN 0.109 nan 8.190 nan 0.000 0.469 67 E N 0.826 121.052 120.200 0.044 0.000 2.418 67 E HA -0.008 4.342 4.350 0.000 0.000 0.197 67 E C 2.028 178.715 176.600 0.146 0.000 1.026 67 E CA 0.690 57.129 56.400 0.065 0.000 0.862 67 E CB -0.161 29.553 29.700 0.025 0.000 0.799 67 E HN 0.691 nan 8.360 nan 0.000 0.518 68 R N -0.106 120.498 120.500 0.173 0.000 2.468 68 R HA 0.319 4.659 4.340 0.000 0.000 0.280 68 R C 0.166 176.695 176.300 0.382 0.000 0.963 68 R CA -0.045 56.244 56.100 0.315 0.000 1.083 68 R CB 0.595 30.999 30.300 0.174 0.000 1.200 68 R HN -0.019 nan 8.270 nan 0.000 0.541 69 L N -0.898 120.472 121.223 0.244 0.000 2.341 69 L HA 0.384 4.724 4.340 0.000 0.000 0.267 69 L C 1.124 177.994 176.870 -0.001 0.000 1.009 69 L CA -0.465 54.427 54.840 0.086 0.000 0.819 69 L CB 2.299 44.406 42.059 0.081 0.000 1.323 69 L HN 0.010 nan 8.230 nan 0.000 0.425 70 T N -4.023 110.463 114.554 -0.114 0.000 2.964 70 T HA 0.254 4.604 4.350 0.000 0.000 0.249 70 T C 0.155 174.648 174.700 -0.344 0.000 1.000 70 T CA 0.110 62.092 62.100 -0.197 0.000 0.992 70 T CB 0.100 68.834 68.868 -0.224 0.000 1.087 70 T HN 0.553 nan 8.240 nan 0.000 0.489 71 H N -0.233 118.846 119.070 0.015 0.000 2.865 71 H HA 0.715 5.271 4.556 0.000 0.000 0.362 71 H C -1.561 173.801 175.328 0.056 0.000 1.114 71 H CA -0.726 55.365 56.048 0.072 0.000 1.208 71 H CB 2.238 32.089 29.762 0.149 0.000 1.727 71 H HN 0.035 nan 8.280 nan 0.000 0.534 72 V N 4.164 124.176 119.914 0.163 0.000 2.448 72 V HA 0.295 4.415 4.120 0.000 0.000 0.295 72 V C -0.464 175.677 176.094 0.079 0.000 1.025 72 V CA -0.689 61.673 62.300 0.103 0.000 0.859 72 V CB 1.551 33.416 31.823 0.071 0.000 0.988 72 V HN 0.551 nan 8.190 nan 0.000 0.431 73 L N 5.148 126.349 121.223 -0.036 0.000 2.276 73 L HA 0.442 4.782 4.340 0.000 0.000 0.286 73 L C -0.848 176.039 176.870 0.029 0.000 1.024 73 L CA -0.646 54.126 54.840 -0.114 0.000 0.826 73 L CB 0.902 42.626 42.059 -0.558 0.000 1.211 73 L HN 0.609 nan 8.230 nan 0.000 0.422 74 Y N 3.610 123.884 120.300 -0.043 0.000 2.486 74 Y HA 0.454 5.004 4.550 0.000 0.000 0.348 74 Y C 0.260 176.144 175.900 -0.027 0.000 1.000 74 Y CA -0.617 57.493 58.100 0.016 0.000 1.253 74 Y CB 0.813 39.301 38.460 0.047 0.000 1.140 74 Y HN 0.604 nan 8.280 nan 0.000 0.526 75 A N 6.412 128.954 122.820 -0.464 0.000 2.337 75 A HA 0.786 5.106 4.320 0.000 0.000 0.329 75 A C -1.711 175.615 177.584 -0.430 0.000 1.146 75 A CA -0.417 51.237 52.037 -0.638 0.000 0.800 75 A CB 0.458 18.599 19.000 -1.432 0.000 1.220 75 A HN 0.631 nan 8.150 nan 0.000 0.472 76 F N 0.332 120.387 119.950 0.175 0.000 2.588 76 F HA 0.661 5.188 4.527 0.000 0.000 0.310 76 F C 0.550 176.479 175.800 0.216 0.000 1.082 76 F CA -0.352 57.792 58.000 0.239 0.000 0.929 76 F CB 2.243 41.446 39.000 0.339 0.000 1.254 76 F HN 0.765 nan 8.300 nan 0.000 0.455 77 A N 1.896 124.911 122.820 0.325 0.000 2.279 77 A HA 0.635 4.955 4.320 0.000 0.000 0.303 77 A C -0.491 177.008 177.584 -0.142 0.000 1.108 77 A CA -0.400 51.656 52.037 0.032 0.000 0.830 77 A CB 0.733 19.716 19.000 -0.028 0.000 1.106 77 A HN 0.703 nan 8.150 nan 0.000 0.493 78 N N -0.702 117.589 118.700 -0.681 0.000 2.518 78 N HA 0.673 5.413 4.740 0.000 0.000 0.284 78 N C -1.362 173.723 175.510 -0.707 0.000 1.230 78 N CA -0.410 52.036 53.050 -1.007 0.000 0.941 78 N CB 1.712 39.182 38.487 -1.694 0.000 1.219 78 N HN 0.348 nan 8.380 nan 0.000 0.560 79 V N 1.606 121.225 119.914 -0.491 0.000 2.638 79 V HA 0.490 4.610 4.120 0.000 0.000 0.306 79 V C -0.165 175.903 176.094 -0.043 0.000 1.052 79 V CA -0.985 61.185 62.300 -0.216 0.000 0.885 79 V CB 1.725 33.359 31.823 -0.314 0.000 0.999 79 V HN 0.496 nan 8.190 nan 0.000 0.424 80 R N 5.378 125.913 120.500 0.059 0.000 2.288 80 R HA 0.235 4.575 4.340 0.000 0.000 0.330 80 R C -1.581 174.689 176.300 -0.050 0.000 1.069 80 R CA -2.002 54.091 56.100 -0.013 0.000 0.941 80 R CB 1.102 31.356 30.300 -0.076 0.000 0.998 80 R HN 0.496 nan 8.270 nan 0.000 0.452 81 P HA -0.137 nan 4.420 nan 0.000 0.222 81 P C 0.317 177.586 177.300 -0.051 0.000 1.147 81 P CA 1.135 64.186 63.100 -0.082 0.000 0.790 81 P CB 0.566 32.211 31.700 -0.092 0.000 0.780 82 E N -0.573 119.600 120.200 -0.045 0.000 2.318 82 E HA -0.010 4.340 4.350 0.000 0.000 0.193 82 E C 1.812 178.399 176.600 -0.021 0.000 0.998 82 E CA 1.484 57.864 56.400 -0.033 0.000 0.859 82 E CB -0.436 29.242 29.700 -0.038 0.000 0.812 82 E HN 0.439 nan 8.360 nan 0.000 0.492 83 T N -4.378 110.163 114.554 -0.021 0.000 2.975 83 T HA 0.338 4.688 4.350 0.000 0.000 0.257 83 T C 1.500 176.218 174.700 0.029 0.000 1.003 83 T CA 0.637 62.734 62.100 -0.005 0.000 0.932 83 T CB 0.782 69.634 68.868 -0.027 0.000 1.087 83 T HN 0.152 nan 8.240 nan 0.000 0.512 84 G N 1.876 110.703 108.800 0.044 0.000 2.162 84 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 84 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 84 G C -0.139 174.829 174.900 0.113 0.000 0.976 84 G CA 0.357 45.540 45.100 0.139 0.000 0.655 84 G HN 0.972 nan 8.290 nan 0.000 0.533 85 E N 0.380 120.593 120.200 0.022 0.000 2.376 85 E HA 0.398 4.748 4.350 0.000 0.000 0.266 85 E C 0.174 176.759 176.600 -0.025 0.000 1.009 85 E CA -0.456 55.931 56.400 -0.021 0.000 0.902 85 E CB 0.723 30.395 29.700 -0.048 0.000 0.972 85 E HN 0.159 nan 8.360 nan 0.000 0.439 86 V N 6.121 125.951 119.914 -0.139 0.000 2.439 86 V HA 0.324 4.444 4.120 0.000 0.000 0.282 86 V C -0.747 175.368 176.094 0.035 0.000 1.039 86 V CA -0.396 61.779 62.300 -0.208 0.000 0.913 86 V CB 0.294 31.816 31.823 -0.502 0.000 0.983 86 V HN 0.621 nan 8.190 nan 0.000 0.460 87 Y N 3.118 123.318 120.300 -0.167 0.000 2.562 87 Y HA 0.778 5.328 4.550 0.000 0.000 0.345 87 Y C -0.766 175.115 175.900 -0.031 0.000 1.045 87 Y CA -2.137 55.911 58.100 -0.087 0.000 1.028 87 Y CB 1.197 39.606 38.460 -0.086 0.000 1.297 87 Y HN 0.364 nan 8.280 nan 0.000 0.463 88 M N 2.329 121.990 119.600 0.101 0.000 2.238 88 M HA 0.190 4.670 4.480 0.000 0.000 0.347 88 M C 0.922 177.275 176.300 0.088 0.000 1.173 88 M CA 0.327 55.686 55.300 0.099 0.000 1.147 88 M CB 0.829 33.543 32.600 0.190 0.000 1.547 88 M HN 0.985 nan 8.290 nan 0.000 0.455 89 T N -2.886 111.708 114.554 0.067 0.000 3.044 89 T HA 0.101 4.451 4.350 0.000 0.000 0.250 89 T C 0.171 174.994 174.700 0.206 0.000 1.081 89 T CA 0.060 62.217 62.100 0.096 0.000 1.040 89 T CB 0.148 69.073 68.868 0.095 0.000 0.962 89 T HN 0.581 nan 8.240 nan 0.000 0.506 90 D N 1.280 121.828 120.400 0.247 0.000 2.337 90 D HA 0.240 4.880 4.640 0.000 0.000 0.238 90 D C 1.122 177.598 176.300 0.294 0.000 1.331 90 D CA -0.052 54.126 54.000 0.295 0.000 0.967 90 D CB 1.280 42.301 40.800 0.369 0.000 1.382 90 D HN 0.141 nan 8.370 nan 0.000 0.549 91 S N 1.965 117.821 115.700 0.261 0.000 2.382 91 S HA -0.160 4.310 4.470 0.000 0.000 0.228 91 S C 1.918 176.655 174.600 0.229 0.000 1.027 91 S CA 0.412 58.745 58.200 0.221 0.000 0.991 91 S CB -0.530 62.789 63.200 0.198 0.000 0.823 91 S HN 0.625 nan 8.310 nan 0.000 0.469 92 W N 2.739 124.140 121.300 0.168 0.000 2.333 92 W HA -0.033 4.627 4.660 0.000 0.000 0.316 92 W C 2.719 179.335 176.519 0.160 0.000 1.215 92 W CA 1.766 59.211 57.345 0.167 0.000 1.278 92 W CB -0.826 28.748 29.460 0.191 0.000 1.154 92 W HN 0.361 nan 8.180 nan 0.000 0.486 93 A N -0.121 122.868 122.820 0.282 0.000 1.930 93 A HA -0.189 4.131 4.320 0.000 0.000 0.217 93 A C 1.728 179.340 177.584 0.047 0.000 1.175 93 A CA 2.049 54.133 52.037 0.078 0.000 0.627 93 A CB -0.921 18.249 19.000 0.283 0.000 0.815 93 A HN 0.333 nan 8.150 nan 0.000 0.443 94 D N -0.250 120.238 120.400 0.147 0.000 2.103 94 D HA -0.062 4.578 4.640 0.000 0.000 0.199 94 D C 1.717 177.984 176.300 -0.056 0.000 0.978 94 D CA 1.922 56.007 54.000 0.142 0.000 0.829 94 D CB -0.134 40.795 40.800 0.216 0.000 0.981 94 D HN 0.730 nan 8.370 nan 0.000 0.464 95 I N -3.457 117.059 120.570 -0.091 0.000 4.670 95 I HA 0.284 4.454 4.170 0.000 0.000 0.339 95 I C 1.037 177.063 176.117 -0.150 0.000 1.310 95 I CA -0.135 61.050 61.300 -0.192 0.000 1.288 95 I CB 0.488 38.343 38.000 -0.242 0.000 1.427 95 I HN -0.283 nan 8.210 nan 0.000 0.494 96 E N 1.964 122.065 120.200 -0.165 0.000 2.340 96 E HA 0.143 4.493 4.350 0.000 0.000 0.198 96 E C 0.599 177.016 176.600 -0.306 0.000 0.961 96 E CA -0.216 56.121 56.400 -0.105 0.000 0.905 96 E CB 0.461 30.196 29.700 0.058 0.000 0.884 96 E HN 0.269 nan 8.360 nan 0.000 0.491 97 K N 1.732 121.608 120.400 -0.873 0.000 2.484 97 K HA -0.037 4.283 4.320 0.000 0.000 0.280 97 K C -1.028 175.272 176.600 -0.499 0.000 1.013 97 K CA 0.194 55.867 56.287 -1.022 0.000 1.029 97 K CB 0.287 31.850 32.500 -1.563 0.000 0.902 97 K HN -0.023 nan 8.250 nan 0.000 0.481 98 H N 3.046 121.789 119.070 -0.545 0.000 2.552 98 H HA 0.210 4.766 4.556 0.000 0.000 0.311 98 H C -0.906 174.181 175.328 -0.402 0.000 1.071 98 H CA -0.132 55.567 56.048 -0.583 0.000 1.307 98 H CB 0.329 29.503 29.762 -0.980 0.000 1.416 98 H HN 0.422 nan 8.280 nan 0.000 0.464 99 Y N 2.878 123.064 120.300 -0.191 0.000 2.496 99 Y HA 0.331 4.881 4.550 0.000 0.000 0.325 99 Y C -1.787 174.061 175.900 -0.087 0.000 1.271 99 Y CA -2.560 55.481 58.100 -0.098 0.000 1.368 99 Y CB 0.240 38.627 38.460 -0.121 0.000 1.415 99 Y HN 0.553 nan 8.280 nan 0.000 0.527 100 P HA 0.144 nan 4.420 nan 0.000 0.268 100 P C 0.313 177.629 177.300 0.026 0.000 1.204 100 P CA 1.598 64.744 63.100 0.076 0.000 0.768 100 P CB 0.501 32.246 31.700 0.075 0.000 0.842 101 G N 1.626 110.424 108.800 -0.002 0.000 2.176 101 G HA2 -0.158 3.802 3.960 0.000 0.000 0.232 101 G HA3 -0.158 3.802 3.960 0.000 0.000 0.232 101 G C -0.362 174.495 174.900 -0.072 0.000 0.986 101 G CA -0.411 44.674 45.100 -0.026 0.000 0.643 101 G HN 0.518 nan 8.290 nan 0.000 0.522 102 D N 1.678 121.980 120.400 -0.164 0.000 2.373 102 D HA 0.531 5.171 4.640 0.000 0.000 0.227 102 D C 0.740 176.759 176.300 -0.468 0.000 1.091 102 D CA 0.441 54.197 54.000 -0.407 0.000 0.840 102 D CB 1.399 41.714 40.800 -0.809 0.000 1.060 102 D HN 0.473 nan 8.370 nan 0.000 0.502 103 S N 1.115 116.629 115.700 -0.309 0.000 2.562 103 S HA 0.099 4.569 4.470 0.000 0.000 0.281 103 S C 0.651 175.114 174.600 -0.228 0.000 1.333 103 S CA -0.525 57.584 58.200 -0.153 0.000 1.052 103 S CB 1.057 64.254 63.200 -0.006 0.000 0.884 103 S HN 0.565 nan 8.310 nan 0.000 0.506 104 W N 1.009 122.329 121.300 0.032 0.000 2.872 104 W HA 0.149 4.809 4.660 0.000 0.000 0.266 104 W C 2.318 178.855 176.519 0.030 0.000 1.276 104 W CA 0.276 57.617 57.345 -0.006 0.000 1.471 104 W CB 0.011 29.418 29.460 -0.089 0.000 1.071 104 W HN 0.898 nan 8.180 nan 0.000 0.619 105 S N -1.588 114.248 115.700 0.228 0.000 2.540 105 S HA 0.076 4.546 4.470 0.000 0.000 0.218 105 S C 0.085 174.759 174.600 0.123 0.000 0.977 105 S CA -0.282 58.013 58.200 0.158 0.000 0.918 105 S CB -0.172 63.103 63.200 0.125 0.000 0.806 105 S HN -0.171 nan 8.310 nan 0.000 0.496 106 D N 3.625 124.101 120.400 0.126 0.000 2.423 106 D HA 0.277 4.917 4.640 0.000 0.000 0.238 106 D C 0.716 177.081 176.300 0.108 0.000 1.142 106 D CA 0.721 54.786 54.000 0.109 0.000 0.884 106 D CB 1.156 42.031 40.800 0.125 0.000 1.199 106 D HN 0.492 nan 8.370 nan 0.000 0.438 107 T N -1.051 113.549 114.554 0.077 0.000 2.902 107 T HA 0.697 5.047 4.350 0.000 0.000 0.280 107 T C 0.580 175.314 174.700 0.056 0.000 0.992 107 T CA -0.028 62.112 62.100 0.066 0.000 1.015 107 T CB 1.441 70.338 68.868 0.048 0.000 1.044 107 T HN 0.655 nan 8.240 nan 0.000 0.520 108 G N 1.017 109.847 108.800 0.049 0.000 2.525 108 G HA2 -0.024 3.936 3.960 0.000 0.000 0.685 108 G HA3 -0.024 3.936 3.960 0.000 0.000 0.685 108 G C -0.852 174.075 174.900 0.045 0.000 1.290 108 G CA -0.563 44.557 45.100 0.033 0.000 0.915 108 G HN 1.039 nan 8.290 nan 0.000 0.548 109 N N 1.289 120.009 118.700 0.033 0.000 2.645 109 N HA 0.355 5.095 4.740 0.000 0.000 0.233 109 N C -0.469 175.102 175.510 0.103 0.000 1.058 109 N CA -0.492 52.600 53.050 0.071 0.000 0.942 109 N CB -0.074 38.426 38.487 0.023 0.000 1.210 109 N HN 0.533 nan 8.380 nan 0.000 0.512 110 N N 1.279 119.977 118.700 -0.004 0.000 2.405 110 N HA 0.237 4.977 4.740 0.000 0.000 0.299 110 N C -1.061 174.053 175.510 -0.661 0.000 1.075 110 N CA -0.481 52.386 53.050 -0.305 0.000 0.884 110 N CB 2.437 40.658 38.487 -0.443 0.000 1.194 110 N HN 0.163 nan 8.380 nan 0.000 0.491 111 V N 2.922 122.258 119.914 -0.964 0.000 2.439 111 V HA 0.425 4.545 4.120 0.000 0.000 0.282 111 V C -0.997 174.446 176.094 -1.084 0.000 1.039 111 V CA 0.113 61.730 62.300 -1.138 0.000 0.913 111 V CB 0.186 31.160 31.823 -1.414 0.000 0.983 111 V HN 0.572 nan 8.190 nan 0.000 0.460 112 Y N 4.349 124.370 120.300 -0.463 0.000 3.171 112 Y HA 0.798 5.348 4.550 0.000 0.000 0.271 112 Y C 1.389 177.079 175.900 -0.349 0.000 1.865 112 Y CA 0.294 58.133 58.100 -0.435 0.000 0.855 112 Y CB -0.346 37.749 38.460 -0.607 0.000 1.298 112 Y HN 0.943 nan 8.280 nan 0.000 0.635 113 G N 0.272 109.006 108.800 -0.109 0.000 2.591 113 G HA2 -0.301 3.659 3.960 0.000 0.000 0.278 113 G HA3 -0.301 3.659 3.960 0.000 0.000 0.278 113 G C 0.972 175.862 174.900 -0.017 0.000 1.293 113 G CA 0.059 45.075 45.100 -0.140 0.000 0.930 113 G HN 0.786 nan 8.290 nan 0.000 0.562 114 C N -0.015 119.255 119.300 -0.050 0.000 2.440 114 C HA 0.001 4.461 4.460 0.000 0.000 0.278 114 C C 3.030 177.814 174.990 -0.344 0.000 1.295 114 C CA 1.115 60.049 59.018 -0.140 0.000 1.738 114 C CB -1.402 26.356 27.740 0.030 0.000 1.987 114 C HN 0.517 nan 8.230 nan 0.000 0.492 115 I N 1.734 122.082 120.570 -0.371 0.000 2.163 115 I HA -0.213 3.957 4.170 0.000 0.000 0.243 115 I C 2.520 178.399 176.117 -0.396 0.000 1.085 115 I CA 1.736 62.757 61.300 -0.466 0.000 1.347 115 I CB -1.438 36.277 38.000 -0.475 0.000 1.044 115 I HN 0.452 nan 8.210 nan 0.000 0.408 116 K N 0.539 120.728 120.400 -0.351 0.000 2.063 116 K HA -0.217 4.103 4.320 0.000 0.000 0.208 116 K C 2.107 178.568 176.600 -0.232 0.000 1.048 116 K CA 1.348 57.460 56.287 -0.290 0.000 0.928 116 K CB 0.062 32.401 32.500 -0.267 0.000 0.713 116 K HN 0.256 nan 8.250 nan 0.000 0.442 117 Q N 0.620 120.238 119.800 -0.303 0.000 2.124 117 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 117 Q C 2.259 178.068 176.000 -0.319 0.000 0.977 117 Q CA 1.188 56.775 55.803 -0.360 0.000 0.850 117 Q CB -0.199 28.212 28.738 -0.546 0.000 0.901 117 Q HN 0.404 nan 8.270 nan 0.000 0.429 118 L N -0.715 120.306 121.223 -0.337 0.000 2.093 118 L HA -0.186 4.155 4.340 0.000 0.000 0.208 118 L C 2.375 179.121 176.870 -0.207 0.000 1.085 118 L CA 1.151 55.812 54.840 -0.299 0.000 0.755 118 L CB -0.519 41.333 42.059 -0.344 0.000 0.904 118 L HN 0.155 nan 8.230 nan 0.000 0.435 119 Y N 0.533 120.651 120.300 -0.303 0.000 2.181 119 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 119 Y C 2.316 178.108 175.900 -0.180 0.000 1.146 119 Y CA 1.420 59.373 58.100 -0.245 0.000 1.164 119 Y CB -0.114 38.175 38.460 -0.285 0.000 0.982 119 Y HN -0.003 nan 8.280 nan 0.000 0.515 120 L N -0.508 120.632 121.223 -0.139 0.000 2.083 120 L HA -0.259 4.081 4.340 0.000 0.000 0.209 120 L C 2.349 179.087 176.870 -0.219 0.000 1.083 120 L CA 1.228 55.962 54.840 -0.176 0.000 0.752 120 L CB -0.597 41.383 42.059 -0.132 0.000 0.899 120 L HN 0.303 nan 8.230 nan 0.000 0.433 121 L N -0.506 120.588 121.223 -0.216 0.000 2.201 121 L HA -0.197 4.143 4.340 0.000 0.000 0.212 121 L C 2.462 179.223 176.870 -0.182 0.000 1.105 121 L CA 1.146 55.875 54.840 -0.186 0.000 0.775 121 L CB -0.415 41.533 42.059 -0.185 0.000 0.913 121 L HN 0.219 nan 8.230 nan 0.000 0.440 122 K N 0.224 120.481 120.400 -0.237 0.000 2.283 122 K HA -0.132 4.188 4.320 0.000 0.000 0.202 122 K C 1.909 178.369 176.600 -0.235 0.000 1.048 122 K CA 0.961 57.114 56.287 -0.224 0.000 0.948 122 K CB 0.053 32.395 32.500 -0.264 0.000 0.742 122 K HN 0.311 nan 8.250 nan 0.000 0.458 123 K N 0.168 120.396 120.400 -0.287 0.000 2.305 123 K HA -0.013 4.307 4.320 0.000 0.000 0.199 123 K C 1.880 178.400 176.600 -0.134 0.000 1.047 123 K CA 0.527 56.685 56.287 -0.215 0.000 0.976 123 K CB 0.279 32.644 32.500 -0.225 0.000 0.765 123 K HN 0.044 nan 8.250 nan 0.000 0.474 124 Q N 0.377 120.101 119.800 -0.126 0.000 2.269 124 Q HA 0.009 4.349 4.340 0.000 0.000 0.201 124 Q C 0.177 176.136 176.000 -0.067 0.000 0.946 124 Q CA 0.776 56.526 55.803 -0.088 0.000 0.877 124 Q CB 0.108 28.793 28.738 -0.087 0.000 0.963 124 Q HN 0.103 nan 8.270 nan 0.000 0.472 125 N N 0.450 119.107 118.700 -0.072 0.000 2.609 125 N HA 0.113 4.853 4.740 0.000 0.000 0.268 125 N C 0.028 175.509 175.510 -0.048 0.000 1.106 125 N CA -0.148 52.876 53.050 -0.044 0.000 0.823 125 N CB 0.700 39.172 38.487 -0.025 0.000 1.263 125 N HN -0.233 nan 8.380 nan 0.000 0.533 126 R N 1.576 122.052 120.500 -0.039 0.000 2.328 126 R HA 0.006 4.346 4.340 0.000 0.000 0.207 126 R C 0.545 176.833 176.300 -0.020 0.000 1.056 126 R CA 0.446 56.525 56.100 -0.035 0.000 1.016 126 R CB -0.583 29.700 30.300 -0.028 0.000 0.872 126 R HN 0.531 nan 8.270 nan 0.000 0.471 127 N N 0.219 118.913 118.700 -0.010 0.000 2.280 127 N HA -0.012 4.729 4.740 0.000 0.000 0.192 127 N C -0.612 174.871 175.510 -0.045 0.000 1.109 127 N CA -0.073 52.973 53.050 -0.006 0.000 0.855 127 N CB 0.257 38.768 38.487 0.039 0.000 0.974 127 N HN -0.026 nan 8.380 nan 0.000 0.482 128 L N 1.144 122.340 121.223 -0.046 0.000 2.261 128 L HA 0.431 4.771 4.340 0.000 0.000 0.289 128 L C -0.792 176.041 176.870 -0.061 0.000 1.059 128 L CA -0.357 54.444 54.840 -0.065 0.000 0.816 128 L CB 0.439 42.471 42.059 -0.045 0.000 1.191 128 L HN -0.159 nan 8.230 nan 0.000 0.431 129 K N 3.426 123.761 120.400 -0.108 0.000 2.159 129 K HA 0.636 4.956 4.320 0.000 0.000 0.266 129 K C -1.155 175.505 176.600 0.099 0.000 0.975 129 K CA -0.370 55.923 56.287 0.010 0.000 0.865 129 K CB 1.943 34.450 32.500 0.011 0.000 1.087 129 K HN 0.395 nan 8.250 nan 0.000 0.446 130 V N 4.820 124.832 119.914 0.164 0.000 2.378 130 V HA 0.381 4.501 4.120 0.000 0.000 0.288 130 V C -0.834 175.429 176.094 0.281 0.000 1.016 130 V CA -0.926 61.495 62.300 0.201 0.000 0.840 130 V CB 0.904 32.835 31.823 0.180 0.000 0.994 130 V HN 0.477 nan 8.190 nan 0.000 0.431 131 L N 4.861 126.175 121.223 0.153 0.000 2.334 131 L HA 0.594 4.934 4.340 0.000 0.000 0.272 131 L C -0.367 176.330 176.870 -0.288 0.000 1.020 131 L CA -0.528 54.310 54.840 -0.003 0.000 0.812 131 L CB 1.601 43.678 42.059 0.031 0.000 1.264 131 L HN 0.547 nan 8.230 nan 0.000 0.439 132 L N 1.207 122.062 121.223 -0.613 0.000 2.276 132 L HA 0.497 4.837 4.340 0.000 0.000 0.286 132 L C 0.121 176.902 176.870 -0.149 0.000 1.061 132 L CA 0.489 54.927 54.840 -0.669 0.000 0.807 132 L CB 1.228 42.744 42.059 -0.905 0.000 1.177 132 L HN 0.589 nan 8.230 nan 0.000 0.429 133 S N 5.700 121.426 115.700 0.043 0.000 2.457 133 S HA 0.633 5.103 4.470 0.000 0.000 0.289 133 S C -0.337 174.513 174.600 0.418 0.000 1.163 133 S CA -0.572 57.804 58.200 0.293 0.000 1.078 133 S CB 0.085 63.558 63.200 0.454 0.000 0.987 133 S HN 0.541 nan 8.310 nan 0.000 0.482 134 I N 4.944 125.767 120.570 0.421 0.000 2.378 134 I HA 0.630 4.800 4.170 0.000 0.000 0.291 134 I C 0.938 177.352 176.117 0.495 0.000 0.992 134 I CA 0.008 61.538 61.300 0.384 0.000 1.154 134 I CB 1.303 39.494 38.000 0.319 0.000 1.315 134 I HN 0.953 nan 8.210 nan 0.000 0.448 135 G N 4.196 113.168 108.800 0.285 0.000 2.785 135 G HA2 0.330 4.290 3.960 0.000 0.000 0.218 135 G HA3 0.330 4.290 3.960 0.000 0.000 0.218 135 G C 0.053 174.648 174.900 -0.508 0.000 1.251 135 G CA 0.033 45.218 45.100 0.141 0.000 1.129 135 G HN 1.581 nan 8.290 nan 0.000 0.573 136 G N -2.217 106.170 108.800 -0.689 0.000 2.663 136 G HA2 0.106 4.066 3.960 0.000 0.000 0.686 136 G HA3 0.106 4.066 3.960 0.000 0.000 0.686 136 G C 0.646 175.251 174.900 -0.492 0.000 1.288 136 G CA 0.458 44.815 45.100 -1.238 0.000 0.836 136 G HN 1.894 nan 8.290 nan 0.000 0.584 137 W N 0.226 121.221 121.300 -0.508 0.000 2.342 137 W HA -0.127 4.533 4.660 0.000 0.000 0.297 137 W C 2.182 178.515 176.519 -0.309 0.000 1.213 137 W CA 2.505 59.638 57.345 -0.353 0.000 1.251 137 W CB -0.597 28.688 29.460 -0.292 0.000 1.136 137 W HN 0.640 nan 8.180 nan 0.000 0.526 138 T N -0.059 114.392 114.554 -0.172 0.000 2.857 138 T HA -0.195 4.155 4.350 0.000 0.000 0.266 138 T C 1.257 175.854 174.700 -0.172 0.000 1.048 138 T CA 1.371 63.340 62.100 -0.218 0.000 1.139 138 T CB -0.529 68.101 68.868 -0.397 0.000 0.874 138 T HN 0.020 nan 8.240 nan 0.000 0.455 139 Y N 1.142 121.298 120.300 -0.241 0.000 2.523 139 Y HA 0.324 4.874 4.550 0.000 0.000 0.279 139 Y C 2.635 178.318 175.900 -0.362 0.000 1.139 139 Y CA -1.035 56.889 58.100 -0.294 0.000 1.296 139 Y CB -0.838 37.421 38.460 -0.335 0.000 1.045 139 Y HN 0.100 nan 8.280 nan 0.000 0.538 140 S N 0.793 116.395 115.700 -0.163 0.000 2.440 140 S HA -0.128 4.342 4.470 0.000 0.000 0.240 140 S C -0.640 173.839 174.600 -0.202 0.000 1.014 140 S CA 1.224 59.355 58.200 -0.116 0.000 0.980 140 S CB -0.972 62.132 63.200 -0.160 0.000 0.775 140 S HN 0.362 nan 8.310 nan 0.000 0.499 141 P HA 0.019 nan 4.420 nan 0.000 0.225 141 P C 0.796 177.971 177.300 -0.209 0.000 1.148 141 P CA 0.758 63.756 63.100 -0.170 0.000 0.779 141 P CB -0.061 31.563 31.700 -0.126 0.000 0.780 142 N N -1.796 116.725 118.700 -0.298 0.000 2.463 142 N HA 0.022 4.762 4.740 0.000 0.000 0.181 142 N C 1.251 176.496 175.510 -0.441 0.000 1.078 142 N CA 0.579 53.429 53.050 -0.335 0.000 0.902 142 N CB -0.490 37.790 38.487 -0.345 0.000 0.970 142 N HN 0.165 nan 8.380 nan 0.000 0.451 143 F N 1.997 121.575 119.950 -0.620 0.000 2.075 143 F HA -0.072 4.455 4.527 0.000 0.000 0.297 143 F C 2.490 177.736 175.800 -0.924 0.000 1.113 143 F CA 1.002 58.367 58.000 -1.059 0.000 1.218 143 F CB -0.900 36.733 39.000 -2.279 0.000 0.984 143 F HN -0.008 nan 8.300 nan 0.000 0.472 144 A N 0.796 123.328 122.820 -0.480 0.000 1.869 144 A HA -0.212 4.108 4.320 0.000 0.000 0.218 144 A C -0.006 177.538 177.584 -0.068 0.000 1.203 144 A CA 2.333 54.314 52.037 -0.092 0.000 0.638 144 A CB -2.283 16.759 19.000 0.071 0.000 0.831 144 A HN 0.293 nan 8.150 nan 0.000 0.450 145 P HA -0.080 nan 4.420 nan 0.000 0.217 145 P C 1.618 178.886 177.300 -0.054 0.000 1.151 145 P CA 1.851 64.918 63.100 -0.054 0.000 0.828 145 P CB -0.214 31.450 31.700 -0.059 0.000 0.788 146 A N 0.886 123.651 122.820 -0.092 0.000 1.902 146 A HA -0.060 4.260 4.320 0.000 0.000 0.217 146 A C 2.437 180.009 177.584 -0.021 0.000 1.181 146 A CA 2.249 54.262 52.037 -0.040 0.000 0.623 146 A CB -1.528 17.456 19.000 -0.027 0.000 0.818 146 A HN 0.246 nan 8.150 nan 0.000 0.443 147 A N 0.034 122.815 122.820 -0.065 0.000 2.169 147 A HA 0.129 4.449 4.320 0.000 0.000 0.212 147 A C 2.243 179.855 177.584 0.046 0.000 1.153 147 A CA 1.455 53.484 52.037 -0.014 0.000 0.756 147 A CB -0.739 18.275 19.000 0.023 0.000 0.813 147 A HN 0.943 nan 8.150 nan 0.000 0.471 148 S N -0.150 115.573 115.700 0.038 0.000 2.442 148 S HA -0.040 4.430 4.470 0.000 0.000 0.236 148 S C 1.035 175.660 174.600 0.042 0.000 1.007 148 S CA 1.191 59.420 58.200 0.050 0.000 0.965 148 S CB -0.903 62.320 63.200 0.037 0.000 0.773 148 S HN 0.819 nan 8.310 nan 0.000 0.504 149 T N -2.104 112.472 114.554 0.036 0.000 2.924 149 T HA 0.497 4.847 4.350 0.000 0.000 0.291 149 T C 0.260 174.985 174.700 0.042 0.000 1.045 149 T CA -0.311 61.810 62.100 0.036 0.000 1.015 149 T CB 1.771 70.657 68.868 0.029 0.000 1.103 149 T HN -0.014 nan 8.240 nan 0.000 0.496 150 D N 1.397 121.822 120.400 0.041 0.000 2.097 150 D HA -0.068 4.572 4.640 0.000 0.000 0.195 150 D C 2.272 178.602 176.300 0.049 0.000 0.989 150 D CA 1.939 55.966 54.000 0.045 0.000 0.827 150 D CB -0.401 40.423 40.800 0.039 0.000 0.966 150 D HN 0.739 nan 8.370 nan 0.000 0.456 151 A N -0.052 122.794 122.820 0.043 0.000 1.933 151 A HA 0.022 4.342 4.320 0.000 0.000 0.218 151 A C 2.339 179.958 177.584 0.057 0.000 1.175 151 A CA 2.007 54.071 52.037 0.045 0.000 0.628 151 A CB -1.313 17.706 19.000 0.033 0.000 0.814 151 A HN 0.382 nan 8.150 nan 0.000 0.444 152 G N -0.503 108.330 108.800 0.056 0.000 2.433 152 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 1.746 176.715 174.900 0.115 0.000 1.186 152 G CA 0.836 45.980 45.100 0.073 0.000 0.779 152 G HN 0.552 nan 8.290 nan 0.000 0.543 153 R N 0.416 120.967 120.500 0.084 0.000 2.091 153 R HA -0.061 4.279 4.340 0.000 0.000 0.238 153 R C 2.638 179.025 176.300 0.145 0.000 1.136 153 R CA 1.514 57.664 56.100 0.083 0.000 0.959 153 R CB -0.250 30.079 30.300 0.050 0.000 0.856 153 R HN 0.310 nan 8.270 nan 0.000 0.437 154 K N -0.018 120.451 120.400 0.115 0.000 2.097 154 K HA -0.111 4.210 4.320 0.000 0.000 0.205 154 K C 1.813 178.490 176.600 0.128 0.000 1.050 154 K CA 1.231 57.587 56.287 0.114 0.000 0.938 154 K CB -0.141 32.407 32.500 0.080 0.000 0.718 154 K HN 0.052 nan 8.250 nan 0.000 0.442 155 N N 0.672 119.447 118.700 0.125 0.000 2.270 155 N HA -0.133 4.607 4.740 0.000 0.000 0.181 155 N C 1.469 177.062 175.510 0.138 0.000 1.016 155 N CA 0.703 53.814 53.050 0.102 0.000 0.870 155 N CB -0.117 38.413 38.487 0.072 0.000 0.979 155 N HN 0.063 nan 8.380 nan 0.000 0.431 156 F N 1.119 121.090 119.950 0.034 0.000 2.069 156 F HA -0.081 4.446 4.527 0.000 0.000 0.298 156 F C 2.145 177.976 175.800 0.052 0.000 1.113 156 F CA 1.728 59.755 58.000 0.044 0.000 1.214 156 F CB -0.738 38.300 39.000 0.064 0.000 0.978 156 F HN 0.103 nan 8.300 nan 0.000 0.474 157 A N -0.015 123.044 122.820 0.399 0.000 1.902 157 A HA -0.222 4.098 4.320 0.000 0.000 0.217 157 A C 2.326 179.978 177.584 0.114 0.000 1.181 157 A CA 1.859 54.054 52.037 0.263 0.000 0.623 157 A CB -0.854 18.275 19.000 0.215 0.000 0.818 157 A HN 0.474 nan 8.150 nan 0.000 0.443 158 K N -0.459 119.995 120.400 0.090 0.000 2.057 158 K HA -0.148 4.172 4.320 0.000 0.000 0.206 158 K C 2.184 178.784 176.600 -0.000 0.000 1.050 158 K CA 1.983 58.297 56.287 0.045 0.000 0.935 158 K CB -0.301 32.227 32.500 0.048 0.000 0.715 158 K HN 0.646 nan 8.250 nan 0.000 0.439 159 T N -1.602 112.939 114.554 -0.021 0.000 2.857 159 T HA 0.037 4.387 4.350 0.000 0.000 0.266 159 T C 2.029 176.676 174.700 -0.088 0.000 1.048 159 T CA 0.850 62.917 62.100 -0.055 0.000 1.139 159 T CB -0.234 68.596 68.868 -0.063 0.000 0.874 159 T HN 0.221 nan 8.240 nan 0.000 0.455 160 A N 1.178 123.917 122.820 -0.135 0.000 1.898 160 A HA 0.102 4.422 4.320 0.000 0.000 0.216 160 A C 2.584 180.117 177.584 -0.085 0.000 1.181 160 A CA 1.435 53.389 52.037 -0.139 0.000 0.620 160 A CB -1.035 17.859 19.000 -0.176 0.000 0.819 160 A HN 0.405 nan 8.150 nan 0.000 0.442 161 V N 0.218 120.083 119.914 -0.081 0.000 2.515 161 V HA -0.197 3.924 4.120 0.000 0.000 0.250 161 V C 2.529 178.492 176.094 -0.219 0.000 1.058 161 V CA 2.293 64.498 62.300 -0.157 0.000 1.064 161 V CB -0.541 31.220 31.823 -0.104 0.000 0.675 161 V HN 0.651 nan 8.190 nan 0.000 0.461 162 K N 0.696 121.020 120.400 -0.127 0.000 2.097 162 K HA -0.093 4.227 4.320 0.000 0.000 0.205 162 K C 1.886 178.425 176.600 -0.102 0.000 1.050 162 K CA 1.586 57.804 56.287 -0.115 0.000 0.938 162 K CB -0.509 31.953 32.500 -0.064 0.000 0.718 162 K HN 0.398 nan 8.250 nan 0.000 0.442 163 L N 0.391 121.585 121.223 -0.048 0.000 2.017 163 L HA -0.156 4.184 4.340 0.000 0.000 0.208 163 L C 2.477 179.368 176.870 0.035 0.000 1.073 163 L CA 1.321 56.181 54.840 0.034 0.000 0.745 163 L CB -0.533 41.590 42.059 0.106 0.000 0.894 163 L HN 0.261 nan 8.230 nan 0.000 0.432 164 L N 0.093 121.324 121.223 0.013 0.000 2.042 164 L HA -0.278 4.062 4.340 0.000 0.000 0.210 164 L C 2.843 179.579 176.870 -0.223 0.000 1.076 164 L CA 1.730 56.558 54.840 -0.021 0.000 0.749 164 L CB -0.309 41.650 42.059 -0.167 0.000 0.893 164 L HN 0.419 nan 8.230 nan 0.000 0.432 165 Q N -1.657 117.944 119.800 -0.331 0.000 2.230 165 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 165 Q C 1.205 177.162 176.000 -0.071 0.000 0.963 165 Q CA 1.522 57.196 55.803 -0.215 0.000 0.866 165 Q CB -0.203 28.317 28.738 -0.364 0.000 0.931 165 Q HN 0.484 nan 8.270 nan 0.000 0.452 166 D N 1.044 121.352 120.400 -0.154 0.000 2.201 166 D HA 0.059 4.699 4.640 0.000 0.000 0.209 166 D C 1.815 178.009 176.300 -0.176 0.000 0.961 166 D CA 0.789 54.704 54.000 -0.143 0.000 0.861 166 D CB 0.230 40.951 40.800 -0.131 0.000 0.997 166 D HN 0.272 nan 8.370 nan 0.000 0.486 167 L N -0.476 120.536 121.223 -0.351 0.000 2.567 167 L HA 0.279 4.619 4.340 0.000 0.000 0.225 167 L C 1.050 177.282 176.870 -1.063 0.000 1.119 167 L CA 0.233 54.683 54.840 -0.650 0.000 0.871 167 L CB 0.161 41.799 42.059 -0.702 0.000 1.036 167 L HN 0.039 nan 8.230 nan 0.000 0.459 168 G N 0.267 108.351 108.800 -1.194 0.000 2.248 168 G HA2 -0.265 3.695 3.960 0.000 0.000 0.263 168 G HA3 -0.265 3.695 3.960 0.000 0.000 0.263 168 G C -0.110 174.294 174.900 -0.827 0.000 1.082 168 G CA -0.420 43.684 45.100 -1.661 0.000 0.863 168 G HN 0.077 nan 8.290 nan 0.000 0.495 169 F N -0.228 119.561 119.950 -0.267 0.000 2.368 169 F HA 0.492 5.019 4.527 0.000 0.000 0.315 169 F C 1.359 177.255 175.800 0.159 0.000 1.145 169 F CA -0.918 57.057 58.000 -0.042 0.000 1.095 169 F CB 0.682 39.644 39.000 -0.064 0.000 1.286 169 F HN 0.019 nan 8.300 nan 0.000 0.530 170 D N -0.203 120.458 120.400 0.436 0.000 2.398 170 D HA 0.320 4.960 4.640 0.000 0.000 0.210 170 D C 0.694 177.260 176.300 0.443 0.000 1.094 170 D CA 0.491 54.796 54.000 0.508 0.000 0.839 170 D CB 0.972 41.999 40.800 0.378 0.000 0.963 170 D HN 0.661 nan 8.370 nan 0.000 0.506 171 G N 0.224 109.177 108.800 0.255 0.000 2.323 171 G HA2 0.386 4.347 3.960 0.000 0.000 0.291 171 G HA3 0.386 4.347 3.960 0.000 0.000 0.291 171 G C -2.083 172.837 174.900 0.034 0.000 1.278 171 G CA -0.843 44.343 45.100 0.144 0.000 0.860 171 G HN 0.032 nan 8.290 nan 0.000 0.504 172 L N 0.190 121.418 121.223 0.009 0.000 2.422 172 L HA 0.622 4.962 4.340 0.000 0.000 0.264 172 L C -1.524 175.352 176.870 0.010 0.000 0.984 172 L CA -0.817 54.020 54.840 -0.004 0.000 0.819 172 L CB 2.548 44.632 42.059 0.041 0.000 1.330 172 L HN 0.683 nan 8.230 nan 0.000 0.410 173 D N 2.435 122.866 120.400 0.052 0.000 2.375 173 D HA 0.560 5.200 4.640 0.000 0.000 0.247 173 D C -1.124 175.314 176.300 0.230 0.000 1.061 173 D CA -0.347 53.708 54.000 0.092 0.000 0.834 173 D CB 1.471 42.337 40.800 0.109 0.000 1.247 173 D HN 0.168 nan 8.370 nan 0.000 0.489 174 I N 3.131 123.846 120.570 0.240 0.000 2.362 174 I HA 0.271 4.441 4.170 0.000 0.000 0.289 174 I C -0.582 175.710 176.117 0.291 0.000 0.994 174 I CA -0.746 60.755 61.300 0.334 0.000 1.158 174 I CB 1.247 39.464 38.000 0.362 0.000 1.315 174 I HN 0.378 nan 8.210 nan 0.000 0.451 175 D N 6.453 127.043 120.400 0.317 0.000 2.514 175 D HA 0.113 4.753 4.640 0.000 0.000 0.267 175 D C -0.614 175.732 176.300 0.077 0.000 1.165 175 D CA -0.073 54.071 54.000 0.240 0.000 0.958 175 D CB 0.400 41.427 40.800 0.378 0.000 0.992 175 D HN 0.345 nan 8.370 nan 0.000 0.506 176 W N 2.391 123.398 121.300 -0.488 0.000 2.308 176 W HA 0.335 4.995 4.660 0.000 0.000 0.311 176 W C -0.663 175.534 176.519 -0.538 0.000 1.088 176 W CA -0.983 55.836 57.345 -0.877 0.000 1.309 176 W CB 0.316 28.753 29.460 -1.705 0.000 1.229 176 W HN 0.155 nan 8.180 nan 0.000 0.427 177 E N 6.421 126.545 120.200 -0.127 0.000 2.183 177 E HA 0.281 4.632 4.350 0.000 0.000 0.250 177 E C -1.455 174.782 176.600 -0.604 0.000 0.901 177 E CA -0.331 55.531 56.400 -0.897 0.000 0.741 177 E CB 1.104 30.074 29.700 -1.216 0.000 1.182 177 E HN 0.277 nan 8.360 nan 0.000 0.425 178 Y N 0.378 120.667 120.300 -0.018 0.000 2.625 178 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 178 Y C -2.476 173.256 175.900 -0.280 0.000 1.123 178 Y CA -2.865 55.143 58.100 -0.153 0.000 1.046 178 Y CB 1.026 39.391 38.460 -0.159 0.000 1.299 178 Y HN 0.293 nan 8.280 nan 0.000 0.464 179 P HA 0.117 nan 4.420 nan 0.000 0.267 179 P C -0.294 176.909 177.300 -0.162 0.000 1.205 179 P CA 0.325 63.074 63.100 -0.585 0.000 0.765 179 P CB 0.596 31.816 31.700 -0.801 0.000 0.828 180 E N 1.709 121.884 120.200 -0.042 0.000 2.476 180 E HA 0.068 4.418 4.350 0.000 0.000 0.199 180 E C 0.130 176.717 176.600 -0.022 0.000 1.021 180 E CA 0.045 56.440 56.400 -0.009 0.000 0.907 180 E CB 0.023 29.746 29.700 0.038 0.000 0.974 180 E HN 0.548 nan 8.360 nan 0.000 0.489 181 N N -1.165 117.511 118.700 -0.041 0.000 3.227 181 N HA -0.018 4.723 4.740 0.000 0.000 0.241 181 N C -0.305 175.174 175.510 -0.051 0.000 1.480 181 N CA -0.602 52.431 53.050 -0.028 0.000 0.886 181 N CB 0.526 39.015 38.487 0.003 0.000 1.406 181 N HN -0.238 nan 8.380 nan 0.000 0.514 182 D N -0.887 119.504 120.400 -0.015 0.000 2.133 182 D HA -0.219 4.421 4.640 0.000 0.000 0.195 182 D C 1.450 177.739 176.300 -0.018 0.000 0.997 182 D CA 1.771 55.773 54.000 0.003 0.000 0.840 182 D CB 0.237 41.088 40.800 0.085 0.000 0.947 182 D HN 0.570 nan 8.370 nan 0.000 0.452 183 Q N 0.251 120.058 119.800 0.012 0.000 2.084 183 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 183 Q C 2.067 178.079 176.000 0.020 0.000 0.978 183 Q CA 1.656 57.477 55.803 0.030 0.000 0.844 183 Q CB -0.207 28.557 28.738 0.044 0.000 0.898 183 Q HN 0.451 nan 8.270 nan 0.000 0.426 184 Q N -0.889 118.915 119.800 0.006 0.000 2.079 184 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 184 Q C 2.054 177.949 176.000 -0.175 0.000 0.974 184 Q CA 1.264 57.075 55.803 0.015 0.000 0.840 184 Q CB -0.266 28.497 28.738 0.042 0.000 0.898 184 Q HN 0.496 nan 8.270 nan 0.000 0.430 185 A N 1.244 123.896 122.820 -0.281 0.000 1.908 185 A HA -0.261 4.059 4.320 0.000 0.000 0.218 185 A C 1.756 179.094 177.584 -0.410 0.000 1.181 185 A CA 1.919 53.687 52.037 -0.448 0.000 0.627 185 A CB -0.733 17.844 19.000 -0.706 0.000 0.818 185 A HN 0.337 nan 8.150 nan 0.000 0.445 186 N N 0.026 118.553 118.700 -0.288 0.000 2.084 186 N HA -0.137 4.603 4.740 0.000 0.000 0.190 186 N C 1.225 176.759 175.510 0.040 0.000 1.030 186 N CA 1.659 54.690 53.050 -0.032 0.000 0.849 186 N CB -0.173 38.365 38.487 0.085 0.000 1.012 186 N HN 0.413 nan 8.380 nan 0.000 0.423 187 D N -0.350 120.092 120.400 0.069 0.000 2.178 187 D HA -0.146 4.494 4.640 0.000 0.000 0.201 187 D C 1.611 178.042 176.300 0.218 0.000 0.980 187 D CA 0.496 54.579 54.000 0.138 0.000 0.842 187 D CB -0.298 40.611 40.800 0.181 0.000 0.948 187 D HN 0.206 nan 8.370 nan 0.000 0.472 188 F N 1.846 121.778 119.950 -0.030 0.000 2.095 188 F HA -0.186 4.341 4.527 0.000 0.000 0.298 188 F C 2.243 177.999 175.800 -0.073 0.000 1.104 188 F CA 0.580 58.541 58.000 -0.066 0.000 1.232 188 F CB -0.739 38.015 39.000 -0.411 0.000 0.987 188 F HN -0.211 nan 8.300 nan 0.000 0.475 189 V N 0.776 120.684 119.914 -0.012 0.000 2.287 189 V HA -0.321 3.799 4.120 0.000 0.000 0.248 189 V C 2.666 178.756 176.094 -0.007 0.000 1.053 189 V CA 1.946 64.200 62.300 -0.078 0.000 1.027 189 V CB -0.820 31.002 31.823 -0.002 0.000 0.646 189 V HN 0.313 nan 8.190 nan 0.000 0.447 190 L N -0.861 120.390 121.223 0.047 0.000 2.083 190 L HA -0.197 4.143 4.340 0.000 0.000 0.209 190 L C 2.447 179.347 176.870 0.049 0.000 1.083 190 L CA 1.200 56.070 54.840 0.051 0.000 0.752 190 L CB -0.634 41.463 42.059 0.064 0.000 0.899 190 L HN 0.347 nan 8.230 nan 0.000 0.433 191 L N -0.092 121.172 121.223 0.070 0.000 2.017 191 L HA -0.194 4.146 4.340 0.000 0.000 0.208 191 L C 2.344 179.229 176.870 0.025 0.000 1.073 191 L CA 1.705 56.561 54.840 0.027 0.000 0.745 191 L CB -0.439 41.636 42.059 0.026 0.000 0.894 191 L HN 0.084 nan 8.230 nan 0.000 0.432 192 L N -0.576 120.649 121.223 0.004 0.000 2.012 192 L HA -0.267 4.073 4.340 0.000 0.000 0.210 192 L C 2.639 179.508 176.870 -0.002 0.000 1.073 192 L CA 1.692 56.508 54.840 -0.041 0.000 0.748 192 L CB -0.708 41.236 42.059 -0.191 0.000 0.891 192 L HN 0.273 nan 8.230 nan 0.000 0.431 193 K N -0.349 120.053 120.400 0.002 0.000 2.032 193 K HA -0.235 4.085 4.320 0.000 0.000 0.209 193 K C 2.096 178.728 176.600 0.052 0.000 1.048 193 K CA 1.470 57.773 56.287 0.026 0.000 0.927 193 K CB -0.179 32.338 32.500 0.028 0.000 0.712 193 K HN 0.101 nan 8.250 nan 0.000 0.441 194 E N 0.867 121.104 120.200 0.061 0.000 2.058 194 E HA -0.146 4.204 4.350 0.000 0.000 0.194 194 E C 1.951 178.617 176.600 0.110 0.000 0.997 194 E CA 1.007 57.457 56.400 0.085 0.000 0.801 194 E CB -0.187 29.566 29.700 0.088 0.000 0.746 194 E HN 0.042 nan 8.360 nan 0.000 0.450 195 V N 0.412 120.401 119.914 0.125 0.000 2.307 195 V HA -0.226 3.894 4.120 0.000 0.000 0.245 195 V C 2.421 178.584 176.094 0.115 0.000 1.045 195 V CA 1.896 64.287 62.300 0.152 0.000 1.024 195 V CB -0.548 31.387 31.823 0.186 0.000 0.651 195 V HN 0.160 nan 8.190 nan 0.000 0.449 196 R N 0.864 121.416 120.500 0.087 0.000 2.096 196 R HA -0.178 4.162 4.340 0.000 0.000 0.240 196 R C 2.277 178.641 176.300 0.106 0.000 1.139 196 R CA 2.620 58.772 56.100 0.086 0.000 0.952 196 R CB -1.306 29.032 30.300 0.063 0.000 0.854 196 R HN 0.538 nan 8.270 nan 0.000 0.436 197 T N 0.082 114.694 114.554 0.097 0.000 2.708 197 T HA -0.081 4.269 4.350 0.000 0.000 0.266 197 T C 1.779 176.550 174.700 0.117 0.000 1.037 197 T CA 1.511 63.670 62.100 0.098 0.000 1.146 197 T CB -0.511 68.406 68.868 0.082 0.000 0.865 197 T HN 0.446 nan 8.240 nan 0.000 0.435 198 A N 0.964 123.857 122.820 0.122 0.000 1.930 198 A HA 0.079 4.399 4.320 0.000 0.000 0.217 198 A C 2.293 179.985 177.584 0.179 0.000 1.175 198 A CA 1.014 53.133 52.037 0.136 0.000 0.627 198 A CB -0.767 18.305 19.000 0.120 0.000 0.815 198 A HN 0.460 nan 8.150 nan 0.000 0.443 199 L N -0.507 120.822 121.223 0.177 0.000 2.056 199 L HA -0.177 4.163 4.340 0.000 0.000 0.207 199 L C 2.032 179.094 176.870 0.320 0.000 1.078 199 L CA 1.376 56.366 54.840 0.249 0.000 0.749 199 L CB -0.550 41.636 42.059 0.212 0.000 0.901 199 L HN 0.310 nan 8.230 nan 0.000 0.433 200 D N -0.949 119.583 120.400 0.220 0.000 2.117 200 D HA -0.179 4.461 4.640 0.000 0.000 0.197 200 D C 2.338 178.731 176.300 0.155 0.000 0.987 200 D CA 1.518 55.629 54.000 0.185 0.000 0.829 200 D CB -0.054 40.828 40.800 0.138 0.000 0.961 200 D HN 0.142 nan 8.370 nan 0.000 0.460 201 S N -0.538 115.250 115.700 0.148 0.000 2.355 201 S HA -0.210 4.260 4.470 0.000 0.000 0.222 201 S C 2.079 176.746 174.600 0.111 0.000 1.031 201 S CA 0.759 59.026 58.200 0.111 0.000 0.993 201 S CB -0.497 62.768 63.200 0.109 0.000 0.859 201 S HN 0.301 nan 8.310 nan 0.000 0.453 202 Y N 1.949 122.309 120.300 0.099 0.000 2.114 202 Y HA -0.108 4.442 4.550 0.000 0.000 0.282 202 Y C 2.767 178.760 175.900 0.155 0.000 1.165 202 Y CA 2.037 60.197 58.100 0.099 0.000 1.148 202 Y CB -1.114 37.387 38.460 0.069 0.000 0.972 202 Y HN 0.371 nan 8.280 nan 0.000 0.504 203 S N -0.026 115.720 115.700 0.076 0.000 2.356 203 S HA -0.183 4.287 4.470 0.000 0.000 0.223 203 S C 2.289 176.835 174.600 -0.090 0.000 1.032 203 S CA 1.332 59.563 58.200 0.051 0.000 1.005 203 S CB -0.926 62.396 63.200 0.203 0.000 0.867 203 S HN 0.657 nan 8.310 nan 0.000 0.449 204 A N 0.880 123.678 122.820 -0.037 0.000 1.978 204 A HA 0.179 4.499 4.320 0.000 0.000 0.220 204 A C 2.331 179.866 177.584 -0.081 0.000 1.170 204 A CA 1.895 53.907 52.037 -0.043 0.000 0.636 204 A CB -1.043 17.954 19.000 -0.006 0.000 0.810 204 A HN 0.757 nan 8.150 nan 0.000 0.448 205 A N -0.648 122.096 122.820 -0.127 0.000 1.943 205 A HA 0.068 4.388 4.320 0.000 0.000 0.213 205 A C 1.396 178.862 177.584 -0.196 0.000 1.181 205 A CA 1.337 53.293 52.037 -0.134 0.000 0.653 205 A CB -0.147 18.793 19.000 -0.100 0.000 0.833 205 A HN 0.588 nan 8.150 nan 0.000 0.451 206 N N -1.732 116.746 118.700 -0.371 0.000 2.160 206 N HA 0.417 5.157 4.740 0.000 0.000 0.226 206 N C 0.165 175.514 175.510 -0.268 0.000 1.256 206 N CA 0.642 53.487 53.050 -0.343 0.000 0.890 206 N CB 1.238 39.465 38.487 -0.434 0.000 1.116 206 N HN 0.326 nan 8.380 nan 0.000 0.517 207 A N 0.147 122.837 122.820 -0.217 0.000 2.592 207 A HA 0.611 4.932 4.320 0.000 0.000 0.290 207 A C 1.221 178.734 177.584 -0.118 0.000 0.998 207 A CA 0.025 51.993 52.037 -0.114 0.000 0.983 207 A CB -0.401 18.611 19.000 0.020 0.000 1.240 207 A HN 0.144 nan 8.150 nan 0.000 0.535 208 G N -0.566 108.172 108.800 -0.103 0.000 2.321 208 G HA2 0.091 4.051 3.960 0.000 0.000 0.287 208 G HA3 0.091 4.051 3.960 0.000 0.000 0.287 208 G C 1.595 176.447 174.900 -0.079 0.000 1.018 208 G CA 1.247 46.299 45.100 -0.080 0.000 0.855 208 G HN 2.235 nan 8.290 nan 0.000 0.507 209 G N -1.735 107.014 108.800 -0.086 0.000 2.176 209 G HA2 -0.129 3.831 3.960 0.000 0.000 0.253 209 G HA3 -0.129 3.831 3.960 0.000 0.000 0.253 209 G C 0.427 175.259 174.900 -0.114 0.000 0.979 209 G CA 1.080 46.138 45.100 -0.070 0.000 0.641 209 G HN 1.889 nan 8.290 nan 0.000 0.530 210 Q N 0.540 120.211 119.800 -0.214 0.000 2.304 210 Q HA 0.222 4.562 4.340 0.000 0.000 0.315 210 Q C 0.321 176.048 176.000 -0.454 0.000 1.075 210 Q CA 0.323 55.909 55.803 -0.361 0.000 0.988 210 Q CB 0.080 28.480 28.738 -0.564 0.000 1.146 210 Q HN 0.606 nan 8.270 nan 0.000 0.383 211 H N 4.922 123.787 119.070 -0.342 0.000 3.004 211 H HA 0.236 4.792 4.556 0.000 0.000 0.267 211 H C -1.112 174.091 175.328 -0.207 0.000 1.165 211 H CA -0.328 55.597 56.048 -0.206 0.000 1.450 211 H CB -0.349 29.373 29.762 -0.066 0.000 1.488 211 H HN 0.453 nan 8.280 nan 0.000 0.478 212 F N 4.537 124.349 119.950 -0.231 0.000 2.389 212 F HA 0.199 4.726 4.527 0.000 0.000 0.337 212 F C 0.244 175.808 175.800 -0.392 0.000 1.112 212 F CA -0.534 57.368 58.000 -0.163 0.000 1.192 212 F CB 0.534 39.540 39.000 0.011 0.000 1.185 212 F HN 0.374 nan 8.300 nan 0.000 0.552 213 L N 3.175 124.415 121.223 0.029 0.000 2.399 213 L HA 0.556 4.896 4.340 0.000 0.000 0.265 213 L C -0.850 175.990 176.870 -0.049 0.000 1.089 213 L CA -0.959 53.850 54.840 -0.052 0.000 0.802 213 L CB 1.216 43.314 42.059 0.065 0.000 1.180 213 L HN 0.409 nan 8.230 nan 0.000 0.454 214 L N 1.693 122.845 121.223 -0.118 0.000 2.476 214 L HA 0.648 4.988 4.340 0.000 0.000 0.269 214 L C -0.319 176.384 176.870 -0.279 0.000 0.965 214 L CA 0.176 54.940 54.840 -0.126 0.000 0.845 214 L CB 1.837 43.856 42.059 -0.067 0.000 1.259 214 L HN 0.796 nan 8.230 nan 0.000 0.403 215 T N 1.772 116.140 114.554 -0.311 0.000 2.864 215 T HA 0.921 5.271 4.350 0.000 0.000 0.289 215 T C -0.599 173.953 174.700 -0.247 0.000 1.082 215 T CA -0.187 61.638 62.100 -0.458 0.000 1.009 215 T CB 1.666 70.092 68.868 -0.737 0.000 1.234 215 T HN 1.161 nan 8.240 nan 0.000 0.526 216 V N -2.283 117.492 119.914 -0.233 0.000 2.971 216 V HA 0.947 5.067 4.120 0.000 0.000 0.309 216 V C -0.325 175.841 176.094 0.120 0.000 1.130 216 V CA -1.310 60.969 62.300 -0.036 0.000 0.964 216 V CB 1.207 32.942 31.823 -0.146 0.000 1.029 216 V HN 1.514 nan 8.190 nan 0.000 0.427 217 A N 2.533 125.504 122.820 0.253 0.000 2.320 217 A HA 0.823 5.143 4.320 0.000 0.000 0.287 217 A C 0.313 178.080 177.584 0.305 0.000 1.181 217 A CA -0.238 51.993 52.037 0.323 0.000 0.831 217 A CB 0.228 19.460 19.000 0.386 0.000 1.102 217 A HN 1.200 nan 8.150 nan 0.000 0.513 218 S N 4.211 120.102 115.700 0.320 0.000 2.501 218 S HA 0.693 5.163 4.470 0.000 0.000 0.301 218 S C -2.692 172.115 174.600 0.346 0.000 1.096 218 S CA -1.218 57.220 58.200 0.398 0.000 1.063 218 S CB 1.503 65.038 63.200 0.557 0.000 1.042 218 S HN 0.700 nan 8.310 nan 0.000 0.494 219 P HA 0.245 nan 4.420 nan 0.000 0.272 219 P C -0.238 177.177 177.300 0.192 0.000 1.223 219 P CA -0.298 62.934 63.100 0.221 0.000 0.784 219 P CB 0.908 32.594 31.700 -0.022 0.000 0.923 220 A N 2.372 125.237 122.820 0.076 0.000 2.288 220 A HA 0.322 4.642 4.320 0.000 0.000 0.216 220 A C 1.324 178.875 177.584 -0.055 0.000 1.199 220 A CA 0.405 52.489 52.037 0.077 0.000 0.891 220 A CB -0.601 18.492 19.000 0.155 0.000 0.923 220 A HN 0.623 nan 8.150 nan 0.000 0.500 221 G N 1.025 109.727 108.800 -0.163 0.000 2.354 221 G HA2 0.399 4.359 3.960 0.000 0.000 0.266 221 G HA3 0.399 4.359 3.960 0.000 0.000 0.266 221 G C -1.396 173.474 174.900 -0.051 0.000 1.242 221 G CA -0.721 44.307 45.100 -0.119 0.000 0.923 221 G HN 0.080 nan 8.290 nan 0.000 0.476 222 P HA -0.161 nan 4.420 nan 0.000 0.216 222 P C 1.337 178.595 177.300 -0.070 0.000 1.157 222 P CA 1.144 64.221 63.100 -0.039 0.000 0.880 222 P CB 0.330 32.022 31.700 -0.013 0.000 0.791 223 D N -0.923 119.452 120.400 -0.041 0.000 2.178 223 D HA -0.136 4.504 4.640 0.000 0.000 0.201 223 D C 1.770 178.006 176.300 -0.107 0.000 0.980 223 D CA 1.062 55.026 54.000 -0.060 0.000 0.842 223 D CB -0.241 40.541 40.800 -0.029 0.000 0.948 223 D HN 0.196 nan 8.370 nan 0.000 0.472 224 K N 0.634 120.933 120.400 -0.168 0.000 2.103 224 K HA 0.029 4.349 4.320 0.000 0.000 0.204 224 K C 2.393 178.894 176.600 -0.167 0.000 1.052 224 K CA 0.189 56.336 56.287 -0.234 0.000 0.945 224 K CB -0.301 31.913 32.500 -0.477 0.000 0.722 224 K HN 0.276 nan 8.250 nan 0.000 0.443 225 I N 1.438 121.903 120.570 -0.175 0.000 2.226 225 I HA -0.278 3.892 4.170 0.000 0.000 0.245 225 I C 2.091 178.096 176.117 -0.186 0.000 1.100 225 I CA 1.362 62.523 61.300 -0.232 0.000 1.374 225 I CB -0.287 37.473 38.000 -0.399 0.000 1.057 225 I HN 0.128 nan 8.210 nan 0.000 0.413 226 K N 0.356 120.670 120.400 -0.145 0.000 2.281 226 K HA -0.114 4.206 4.320 0.000 0.000 0.203 226 K C 1.968 178.536 176.600 -0.054 0.000 1.046 226 K CA 0.974 57.204 56.287 -0.096 0.000 0.938 226 K CB -0.109 32.345 32.500 -0.077 0.000 0.737 226 K HN 0.198 nan 8.250 nan 0.000 0.458 227 V N 1.785 121.660 119.914 -0.066 0.000 2.548 227 V HA -0.105 4.015 4.120 0.000 0.000 0.249 227 V C 1.174 177.235 176.094 -0.056 0.000 1.055 227 V CA 0.859 63.124 62.300 -0.058 0.000 1.065 227 V CB -0.411 31.355 31.823 -0.094 0.000 0.681 227 V HN 0.198 nan 8.190 nan 0.000 0.462 228 L N 0.172 121.369 121.223 -0.044 0.000 2.461 228 L HA 0.165 4.505 4.340 0.000 0.000 0.272 228 L C 0.309 177.255 176.870 0.126 0.000 1.197 228 L CA 0.163 54.998 54.840 -0.009 0.000 0.836 228 L CB -0.166 41.942 42.059 0.082 0.000 1.105 228 L HN 0.286 nan 8.230 nan 0.000 0.477 229 H N 3.641 122.719 119.070 0.014 0.000 2.788 229 H HA 0.163 4.719 4.556 0.000 0.000 0.254 229 H C 0.817 176.187 175.328 0.070 0.000 1.541 229 H CA -0.597 55.460 56.048 0.015 0.000 1.295 229 H CB 0.610 30.372 29.762 -0.001 0.000 1.592 229 H HN 0.591 nan 8.280 nan 0.000 0.545 230 L N 1.503 122.844 121.223 0.197 0.000 1.971 230 L HA -0.276 4.064 4.340 0.000 0.000 0.215 230 L C 2.198 179.221 176.870 0.256 0.000 1.072 230 L CA 1.651 56.630 54.840 0.233 0.000 0.758 230 L CB -0.305 41.779 42.059 0.041 0.000 0.889 230 L HN 0.530 nan 8.230 nan 0.000 0.433 231 K N -0.359 120.124 120.400 0.139 0.000 2.057 231 K HA -0.163 4.157 4.320 0.000 0.000 0.207 231 K C 1.768 178.440 176.600 0.120 0.000 1.049 231 K CA 1.439 57.798 56.287 0.120 0.000 0.931 231 K CB -0.272 32.263 32.500 0.057 0.000 0.714 231 K HN 0.305 nan 8.250 nan 0.000 0.440 232 D N 0.857 121.318 120.400 0.102 0.000 2.117 232 D HA -0.127 4.513 4.640 0.000 0.000 0.197 232 D C 1.924 178.249 176.300 0.041 0.000 0.987 232 D CA 1.293 55.336 54.000 0.071 0.000 0.829 232 D CB -0.035 40.818 40.800 0.088 0.000 0.961 232 D HN 0.206 nan 8.370 nan 0.000 0.460 233 M N 0.177 119.810 119.600 0.055 0.000 2.099 233 M HA -0.144 4.336 4.480 0.000 0.000 0.262 233 M C 1.903 178.170 176.300 -0.055 0.000 1.067 233 M CA 1.136 56.372 55.300 -0.107 0.000 1.124 233 M CB -0.160 32.334 32.600 -0.177 0.000 1.353 233 M HN -0.162 nan 8.290 nan 0.000 0.410 234 D N 0.284 120.838 120.400 0.256 0.000 2.158 234 D HA -0.242 4.398 4.640 0.000 0.000 0.197 234 D C 1.957 178.338 176.300 0.135 0.000 0.995 234 D CA 1.334 55.533 54.000 0.332 0.000 0.846 234 D CB -0.090 40.987 40.800 0.461 0.000 0.941 234 D HN 0.344 nan 8.370 nan 0.000 0.456 235 Q N -0.991 118.861 119.800 0.087 0.000 2.297 235 Q HA -0.171 4.169 4.340 0.000 0.000 0.208 235 Q C 1.262 177.276 176.000 0.024 0.000 0.981 235 Q CA 1.005 56.840 55.803 0.053 0.000 0.876 235 Q CB 0.165 28.927 28.738 0.041 0.000 0.921 235 Q HN 0.322 nan 8.270 nan 0.000 0.446 236 Q N -0.653 119.132 119.800 -0.024 0.000 2.378 236 Q HA 0.210 4.550 4.340 0.000 0.000 0.216 236 Q C 0.236 176.188 176.000 -0.079 0.000 0.892 236 Q CA 0.221 55.995 55.803 -0.048 0.000 0.931 236 Q CB 0.627 29.308 28.738 -0.096 0.000 1.086 236 Q HN 0.319 nan 8.270 nan 0.000 0.528 237 L N 0.882 122.028 121.223 -0.128 0.000 2.360 237 L HA 0.251 4.591 4.340 0.000 0.000 0.271 237 L C 0.993 177.829 176.870 -0.057 0.000 1.057 237 L CA -0.413 54.307 54.840 -0.201 0.000 0.803 237 L CB 0.897 42.661 42.059 -0.492 0.000 1.207 237 L HN -0.093 nan 8.230 nan 0.000 0.445 238 D N 1.052 121.394 120.400 -0.097 0.000 2.216 238 D HA 0.097 4.737 4.640 0.000 0.000 0.208 238 D C -0.327 176.119 176.300 0.244 0.000 0.960 238 D CA 1.261 55.311 54.000 0.084 0.000 0.861 238 D CB 0.663 41.511 40.800 0.079 0.000 0.985 238 D HN 0.342 nan 8.370 nan 0.000 0.493 239 F N -2.230 117.721 119.950 0.002 0.000 2.770 239 F HA 0.471 4.998 4.527 0.000 0.000 0.313 239 F C -2.208 173.618 175.800 0.043 0.000 1.154 239 F CA -1.709 56.346 58.000 0.093 0.000 0.923 239 F CB 0.338 39.369 39.000 0.052 0.000 1.301 239 F HN -0.343 nan 8.300 nan 0.000 0.449 240 W N 1.554 122.972 121.300 0.196 0.000 2.529 240 W HA 0.554 5.214 4.660 0.000 0.000 0.321 240 W C -0.626 175.970 176.519 0.128 0.000 1.047 240 W CA -0.695 56.687 57.345 0.062 0.000 1.216 240 W CB 1.386 30.787 29.460 -0.099 0.000 1.357 240 W HN 0.321 nan 8.180 nan 0.000 0.489 241 N N 3.682 122.588 118.700 0.344 0.000 2.678 241 N HA 0.159 4.899 4.740 0.000 0.000 0.231 241 N C -1.011 174.627 175.510 0.213 0.000 1.038 241 N CA -0.525 52.699 53.050 0.290 0.000 0.932 241 N CB 1.030 39.728 38.487 0.353 0.000 1.176 241 N HN 0.347 nan 8.380 nan 0.000 0.511 242 L N 2.563 123.843 121.223 0.096 0.000 2.418 242 L HA 0.210 4.550 4.340 0.000 0.000 0.274 242 L C 0.457 177.289 176.870 -0.063 0.000 1.135 242 L CA 0.343 55.189 54.840 0.011 0.000 0.870 242 L CB 0.235 42.249 42.059 -0.075 0.000 1.154 242 L HN 0.403 nan 8.230 nan 0.000 0.462 243 M N 6.500 126.026 119.600 -0.125 0.000 3.237 243 M HA 0.222 4.703 4.480 0.000 0.000 0.266 243 M C 0.653 176.554 176.300 -0.664 0.000 1.456 243 M CA -0.046 54.895 55.300 -0.597 0.000 1.593 243 M CB 0.083 32.490 32.600 -0.322 0.000 1.129 243 M HN 0.792 nan 8.290 nan 0.000 0.547 244 A N 3.372 125.859 122.820 -0.555 0.000 3.135 244 A HA 0.404 4.724 4.320 0.000 0.000 0.253 244 A C -0.708 176.580 177.584 -0.493 0.000 1.638 244 A CA -0.218 51.676 52.037 -0.238 0.000 1.295 244 A CB -0.868 18.111 19.000 -0.034 0.000 1.106 244 A HN 0.737 nan 8.150 nan 0.000 0.648 245 Y N -4.691 115.395 120.300 -0.356 0.000 2.853 245 Y HA 0.561 5.111 4.550 0.000 0.000 0.326 245 Y C -0.264 175.512 175.900 -0.208 0.000 1.384 245 Y CA -1.958 55.886 58.100 -0.428 0.000 1.077 245 Y CB 0.139 38.526 38.460 -0.121 0.000 1.395 245 Y HN 0.164 nan 8.280 nan 0.000 0.451 246 D N -0.611 119.953 120.400 0.272 0.000 2.837 246 D HA -0.203 4.437 4.640 0.000 0.000 0.230 246 D C 0.111 176.675 176.300 0.440 0.000 1.152 246 D CA 1.043 55.263 54.000 0.367 0.000 0.736 246 D CB -1.333 39.649 40.800 0.304 0.000 1.084 246 D HN 0.636 nan 8.370 nan 0.000 0.429 247 Y N -0.871 119.595 120.300 0.277 0.000 2.561 247 Y HA 0.391 4.941 4.550 0.000 0.000 0.291 247 Y C 1.559 177.753 175.900 0.489 0.000 1.141 247 Y CA 0.405 58.667 58.100 0.270 0.000 1.303 247 Y CB 0.162 38.814 38.460 0.321 0.000 1.015 247 Y HN 0.255 nan 8.280 nan 0.000 0.547 248 A N -1.496 121.676 122.820 0.587 0.000 2.594 248 A HA 0.817 5.137 4.320 0.000 0.000 0.295 248 A C 0.049 177.632 177.584 -0.001 0.000 1.071 248 A CA 0.004 52.263 52.037 0.369 0.000 0.685 248 A CB 1.093 20.268 19.000 0.292 0.000 1.285 248 A HN 0.268 nan 8.150 nan 0.000 0.405 249 G N -0.731 107.723 108.800 -0.578 0.000 2.335 249 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 249 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 249 G C 0.872 175.263 174.900 -0.849 0.000 1.261 249 G CA 0.835 45.363 45.100 -0.953 0.000 0.871 249 G HN 1.928 nan 8.290 nan 0.000 0.491 250 S N -0.500 114.830 115.700 -0.617 0.000 2.462 250 S HA -0.114 4.356 4.470 0.000 0.000 0.243 250 S C 1.930 176.530 174.600 -0.000 0.000 1.003 250 S CA 2.329 60.447 58.200 -0.137 0.000 0.970 250 S CB -0.668 62.510 63.200 -0.036 0.000 0.762 250 S HN 1.193 nan 8.310 nan 0.000 0.510 251 F N 1.414 121.468 119.950 0.173 0.000 2.797 251 F HA 0.517 5.044 4.527 0.000 0.000 0.302 251 F C 0.495 176.434 175.800 0.232 0.000 1.130 251 F CA -1.026 57.082 58.000 0.180 0.000 1.387 251 F CB -0.907 38.177 39.000 0.141 0.000 1.107 251 F HN -0.024 nan 8.300 nan 0.000 0.577 252 S N -0.069 115.723 115.700 0.154 0.000 2.617 252 S HA 0.268 4.738 4.470 0.000 0.000 0.283 252 S C 1.048 175.841 174.600 0.322 0.000 1.189 252 S CA -0.492 57.869 58.200 0.269 0.000 1.036 252 S CB 1.803 65.111 63.200 0.181 0.000 1.014 252 S HN 0.195 nan 8.310 nan 0.000 0.522 253 S N 0.878 116.717 115.700 0.232 0.000 2.387 253 S HA 0.138 4.608 4.470 0.000 0.000 0.226 253 S C 0.485 175.213 174.600 0.215 0.000 1.026 253 S CA 0.812 59.113 58.200 0.168 0.000 0.972 253 S CB -0.236 63.021 63.200 0.095 0.000 0.814 253 S HN 0.465 nan 8.310 nan 0.000 0.477 254 L N 0.410 121.757 121.223 0.206 0.000 2.303 254 L HA 0.456 4.796 4.340 0.000 0.000 0.256 254 L C 0.124 176.913 176.870 -0.135 0.000 1.034 254 L CA -0.947 53.980 54.840 0.145 0.000 0.832 254 L CB 1.751 43.806 42.059 -0.008 0.000 1.403 254 L HN 0.036 nan 8.230 nan 0.000 0.419 255 S N -0.450 114.972 115.700 -0.462 0.000 2.585 255 S HA 0.755 5.225 4.470 0.000 0.000 0.273 255 S C -0.068 173.934 174.600 -0.996 0.000 1.339 255 S CA 0.079 57.397 58.200 -1.470 0.000 1.028 255 S CB 1.358 63.806 63.200 -1.253 0.000 0.906 255 S HN 0.923 nan 8.310 nan 0.000 0.528 256 G N 0.510 108.643 108.800 -1.112 0.000 2.550 256 G HA2 0.442 4.402 3.960 0.000 0.000 0.293 256 G HA3 0.442 4.402 3.960 0.000 0.000 0.293 256 G C -1.624 173.018 174.900 -0.429 0.000 1.402 256 G CA -0.957 43.782 45.100 -0.602 0.000 0.784 256 G HN 0.787 nan 8.290 nan 0.000 0.482 257 H N 0.278 119.325 119.070 -0.039 0.000 2.683 257 H HA 0.168 4.724 4.556 0.000 0.000 0.339 257 H C 0.915 176.349 175.328 0.178 0.000 1.081 257 H CA 0.578 56.660 56.048 0.058 0.000 1.432 257 H CB 1.958 31.755 29.762 0.058 0.000 1.462 257 H HN 0.710 nan 8.280 nan 0.000 0.557 258 Q N 1.380 121.330 119.800 0.250 0.000 2.356 258 Q HA 0.322 4.662 4.340 0.000 0.000 0.205 258 Q C 0.560 176.458 176.000 -0.170 0.000 0.901 258 Q CA 0.574 56.485 55.803 0.181 0.000 0.938 258 Q CB 0.902 29.744 28.738 0.174 0.000 1.081 258 Q HN 0.521 nan 8.270 nan 0.000 0.517 259 A N 1.438 124.179 122.820 -0.132 0.000 2.504 259 A HA 0.144 4.464 4.320 0.000 0.000 0.263 259 A C -0.587 176.944 177.584 -0.088 0.000 0.885 259 A CA -0.713 51.096 52.037 -0.381 0.000 1.086 259 A CB -0.240 18.633 19.000 -0.212 0.000 1.203 259 A HN 0.439 nan 8.150 nan 0.000 0.496 260 N N 0.485 119.259 118.700 0.123 0.000 2.454 260 N HA 0.099 4.839 4.740 0.000 0.000 0.254 260 N C 0.847 176.379 175.510 0.036 0.000 1.228 260 N CA 0.262 53.352 53.050 0.066 0.000 0.900 260 N CB 1.372 39.913 38.487 0.091 0.000 1.089 260 N HN -0.050 nan 8.380 nan 0.000 0.449 261 V N 0.997 120.782 119.914 -0.215 0.000 2.535 261 V HA -0.048 4.072 4.120 0.000 0.000 0.246 261 V C -0.093 175.676 176.094 -0.542 0.000 1.045 261 V CA 1.245 63.222 62.300 -0.538 0.000 1.058 261 V CB -0.787 30.381 31.823 -1.092 0.000 0.689 261 V HN 0.598 nan 8.190 nan 0.000 0.461 262 Y N -0.604 119.653 120.300 -0.071 0.000 2.562 262 Y HA 0.389 4.939 4.550 0.000 0.000 0.343 262 Y C 0.390 176.285 175.900 -0.010 0.000 1.025 262 Y CA -1.814 56.266 58.100 -0.033 0.000 1.082 262 Y CB 0.573 39.009 38.460 -0.041 0.000 1.264 262 Y HN -0.055 nan 8.280 nan 0.000 0.478 263 N N 1.410 120.220 118.700 0.182 0.000 2.518 263 N HA -0.074 4.666 4.740 0.000 0.000 0.266 263 N C -1.196 174.357 175.510 0.073 0.000 1.196 263 N CA 0.045 53.149 53.050 0.090 0.000 0.947 263 N CB 0.703 39.220 38.487 0.049 0.000 1.098 263 N HN 0.708 nan 8.380 nan 0.000 0.450 264 D N 1.763 122.194 120.400 0.051 0.000 2.456 264 D HA 0.066 4.706 4.640 0.000 0.000 0.219 264 D C 1.282 177.588 176.300 0.011 0.000 1.126 264 D CA -0.343 53.676 54.000 0.032 0.000 0.890 264 D CB 0.702 41.529 40.800 0.046 0.000 1.025 264 D HN 0.635 nan 8.370 nan 0.000 0.511 265 T N -0.286 114.267 114.554 -0.001 0.000 2.929 265 T HA -0.183 4.167 4.350 0.000 0.000 0.271 265 T C 1.658 176.351 174.700 -0.013 0.000 1.085 265 T CA 1.315 63.409 62.100 -0.011 0.000 1.125 265 T CB -0.148 68.709 68.868 -0.019 0.000 0.874 265 T HN 0.256 nan 8.240 nan 0.000 0.494 266 S N 0.577 116.272 115.700 -0.009 0.000 2.528 266 S HA 0.152 4.622 4.470 0.000 0.000 0.219 266 S C 0.853 175.445 174.600 -0.014 0.000 0.985 266 S CA 0.008 58.202 58.200 -0.011 0.000 0.914 266 S CB -0.285 62.910 63.200 -0.007 0.000 0.776 266 S HN 0.510 nan 8.310 nan 0.000 0.526 267 N N 0.945 119.639 118.700 -0.010 0.000 2.805 267 N HA 0.246 4.986 4.740 0.000 0.000 0.216 267 N C -2.477 173.024 175.510 -0.015 0.000 1.447 267 N CA -1.348 51.690 53.050 -0.021 0.000 0.785 267 N CB 1.089 39.561 38.487 -0.024 0.000 1.458 267 N HN -0.006 nan 8.380 nan 0.000 0.547 268 P HA -0.128 nan 4.420 nan 0.000 0.219 268 P C 1.429 178.706 177.300 -0.038 0.000 1.146 268 P CA 0.692 63.778 63.100 -0.023 0.000 0.808 268 P CB 0.585 32.266 31.700 -0.031 0.000 0.779 269 L N 0.360 121.553 121.223 -0.051 0.000 2.265 269 L HA -0.103 4.237 4.340 0.000 0.000 0.215 269 L C 2.618 179.436 176.870 -0.086 0.000 1.117 269 L CA 1.810 56.610 54.840 -0.066 0.000 0.782 269 L CB -0.912 41.105 42.059 -0.069 0.000 0.914 269 L HN 0.147 nan 8.230 nan 0.000 0.441 270 S N -1.995 113.652 115.700 -0.087 0.000 2.527 270 S HA -0.038 4.432 4.470 0.000 0.000 0.222 270 S C 1.110 175.707 174.600 -0.005 0.000 0.985 270 S CA 0.406 58.520 58.200 -0.144 0.000 0.921 270 S CB -0.384 62.708 63.200 -0.180 0.000 0.772 270 S HN 0.438 nan 8.310 nan 0.000 0.529 271 T N -0.408 114.176 114.554 0.051 0.000 3.466 271 T HA 0.452 4.802 4.350 0.000 0.000 0.297 271 T C -1.904 172.798 174.700 0.005 0.000 1.640 271 T CA -1.519 60.647 62.100 0.109 0.000 1.631 271 T CB 1.223 70.168 68.868 0.128 0.000 0.928 271 T HN 0.031 nan 8.240 nan 0.000 0.688 272 P HA 0.033 nan 4.420 nan 0.000 0.221 272 P C -0.261 176.656 177.300 -0.639 0.000 1.145 272 P CA 0.653 63.595 63.100 -0.263 0.000 0.795 272 P CB -0.001 31.623 31.700 -0.127 0.000 0.775 273 F N -0.214 119.679 119.950 -0.095 0.000 2.650 273 F HA 0.434 4.961 4.527 0.000 0.000 0.320 273 F C 0.117 175.731 175.800 -0.311 0.000 1.091 273 F CA -0.894 56.909 58.000 -0.329 0.000 0.962 273 F CB 1.446 39.988 39.000 -0.764 0.000 1.363 273 F HN -0.178 nan 8.300 nan 0.000 0.482 274 N N -2.639 115.971 118.700 -0.151 0.000 2.446 274 N HA 0.293 5.033 4.740 0.000 0.000 0.272 274 N C -0.689 174.820 175.510 -0.001 0.000 1.127 274 N CA -0.672 52.373 53.050 -0.008 0.000 0.896 274 N CB 1.626 40.141 38.487 0.047 0.000 1.658 274 N HN 0.372 nan 8.380 nan 0.000 0.483 275 T N 0.053 114.675 114.554 0.114 0.000 2.788 275 T HA -0.219 4.131 4.350 0.000 0.000 0.268 275 T C 1.449 176.206 174.700 0.094 0.000 1.044 275 T CA 1.850 64.025 62.100 0.125 0.000 1.139 275 T CB -0.291 68.626 68.868 0.081 0.000 0.867 275 T HN 0.659 nan 8.240 nan 0.000 0.454 276 Q N 1.070 120.897 119.800 0.045 0.000 2.096 276 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 276 Q C 2.292 178.368 176.000 0.128 0.000 0.982 276 Q CA 2.050 57.941 55.803 0.147 0.000 0.850 276 Q CB -0.941 27.928 28.738 0.218 0.000 0.901 276 Q HN 0.425 nan 8.270 nan 0.000 0.422 277 T N 0.211 114.818 114.554 0.087 0.000 2.720 277 T HA -0.149 4.201 4.350 0.000 0.000 0.268 277 T C 1.668 176.396 174.700 0.046 0.000 1.037 277 T CA 1.404 63.536 62.100 0.053 0.000 1.144 277 T CB -0.592 68.289 68.868 0.022 0.000 0.864 277 T HN 0.494 nan 8.240 nan 0.000 0.444 278 A N 1.098 123.960 122.820 0.071 0.000 1.902 278 A HA 0.038 4.358 4.320 0.000 0.000 0.217 278 A C 2.285 179.982 177.584 0.188 0.000 1.181 278 A CA 1.138 53.237 52.037 0.105 0.000 0.623 278 A CB -0.792 18.308 19.000 0.167 0.000 0.818 278 A HN 0.479 nan 8.150 nan 0.000 0.443 279 L N -0.457 120.873 121.223 0.178 0.000 2.131 279 L HA -0.181 4.159 4.340 0.000 0.000 0.210 279 L C 1.993 178.922 176.870 0.098 0.000 1.092 279 L CA 1.226 56.161 54.840 0.157 0.000 0.759 279 L CB -0.647 41.479 42.059 0.111 0.000 0.903 279 L HN 0.310 nan 8.230 nan 0.000 0.435 280 D N 0.251 120.693 120.400 0.069 0.000 2.117 280 D HA -0.166 4.474 4.640 0.000 0.000 0.197 280 D C 2.383 178.677 176.300 -0.010 0.000 0.987 280 D CA 1.226 55.244 54.000 0.031 0.000 0.829 280 D CB -0.175 40.644 40.800 0.030 0.000 0.961 280 D HN 0.265 nan 8.370 nan 0.000 0.460 281 L N -0.445 120.750 121.223 -0.047 0.000 2.027 281 L HA -0.195 4.145 4.340 0.000 0.000 0.206 281 L C 2.486 179.241 176.870 -0.192 0.000 1.074 281 L CA 1.031 55.784 54.840 -0.145 0.000 0.745 281 L CB -0.502 41.416 42.059 -0.236 0.000 0.898 281 L HN 0.048 nan 8.230 nan 0.000 0.433 282 Y N 0.140 120.357 120.300 -0.138 0.000 2.181 282 Y HA -0.210 4.340 4.550 0.000 0.000 0.288 282 Y C 2.817 178.596 175.900 -0.202 0.000 1.146 282 Y CA 1.379 59.339 58.100 -0.234 0.000 1.164 282 Y CB -0.297 37.970 38.460 -0.321 0.000 0.982 282 Y HN 0.018 nan 8.280 nan 0.000 0.515 283 R N -0.538 119.976 120.500 0.023 0.000 2.073 283 R HA -0.072 4.268 4.340 0.000 0.000 0.229 283 R C 2.495 178.779 176.300 -0.026 0.000 1.120 283 R CA 1.041 57.131 56.100 -0.016 0.000 0.967 283 R CB -0.622 29.672 30.300 -0.011 0.000 0.862 283 R HN 0.278 nan 8.270 nan 0.000 0.436 284 A N 0.735 123.537 122.820 -0.030 0.000 2.019 284 A HA -0.070 4.250 4.320 0.000 0.000 0.219 284 A C 2.140 179.698 177.584 -0.042 0.000 1.164 284 A CA 1.605 53.622 52.037 -0.033 0.000 0.644 284 A CB -0.743 18.235 19.000 -0.036 0.000 0.805 284 A HN 0.466 nan 8.150 nan 0.000 0.449 285 G N -2.113 106.651 108.800 -0.061 0.000 2.920 285 G HA2 0.356 4.316 3.960 0.000 0.000 0.208 285 G HA3 0.356 4.316 3.960 0.000 0.000 0.208 285 G C 1.101 175.978 174.900 -0.038 0.000 1.159 285 G CA 0.538 45.600 45.100 -0.063 0.000 0.784 285 G HN 1.625 nan 8.290 nan 0.000 0.535 286 G N -1.424 107.358 108.800 -0.031 0.000 2.176 286 G HA2 -0.229 3.731 3.960 0.000 0.000 0.232 286 G HA3 -0.229 3.731 3.960 0.000 0.000 0.232 286 G C 0.191 175.083 174.900 -0.012 0.000 0.986 286 G CA 0.017 45.109 45.100 -0.013 0.000 0.643 286 G HN 0.661 nan 8.290 nan 0.000 0.522 287 V N 3.215 123.096 119.914 -0.055 0.000 2.530 287 V HA 0.465 4.585 4.120 0.000 0.000 0.282 287 V C -1.158 174.894 176.094 -0.069 0.000 1.048 287 V CA -1.248 60.994 62.300 -0.096 0.000 0.997 287 V CB 1.336 32.944 31.823 -0.359 0.000 0.987 287 V HN 0.260 nan 8.190 nan 0.000 0.477 288 P HA 0.191 nan 4.420 nan 0.000 0.275 288 P C 0.512 177.790 177.300 -0.037 0.000 1.227 288 P CA -0.205 62.886 63.100 -0.015 0.000 0.781 288 P CB 1.421 33.132 31.700 0.018 0.000 0.906 289 A N 4.499 127.295 122.820 -0.040 0.000 1.917 289 A HA -0.260 4.060 4.320 0.000 0.000 0.219 289 A C 1.617 179.184 177.584 -0.029 0.000 1.182 289 A CA 2.275 54.281 52.037 -0.051 0.000 0.633 289 A CB -1.577 17.394 19.000 -0.050 0.000 0.819 289 A HN 0.718 nan 8.150 nan 0.000 0.448 290 N N -0.627 118.068 118.700 -0.008 0.000 2.575 290 N HA -0.053 4.687 4.740 0.000 0.000 0.192 290 N C 0.699 176.229 175.510 0.033 0.000 1.200 290 N CA 1.068 54.121 53.050 0.005 0.000 0.897 290 N CB -0.243 38.237 38.487 -0.012 0.000 0.990 290 N HN 0.575 nan 8.380 nan 0.000 0.449 291 K N -0.203 120.235 120.400 0.063 0.000 2.402 291 K HA 0.312 4.632 4.320 0.000 0.000 0.204 291 K C -0.272 176.451 176.600 0.204 0.000 1.056 291 K CA -0.106 56.288 56.287 0.179 0.000 1.069 291 K CB 0.856 33.517 32.500 0.269 0.000 0.888 291 K HN 0.213 nan 8.250 nan 0.000 0.546 292 I N 2.197 122.792 120.570 0.040 0.000 2.328 292 I HA 0.156 4.326 4.170 0.000 0.000 0.287 292 I C -0.330 175.780 176.117 -0.010 0.000 1.012 292 I CA -0.905 60.382 61.300 -0.022 0.000 1.195 292 I CB 1.527 39.414 38.000 -0.189 0.000 1.350 292 I HN -0.285 nan 8.210 nan 0.000 0.464 293 V N 7.042 126.974 119.914 0.030 0.000 2.498 293 V HA 0.166 4.286 4.120 0.000 0.000 0.279 293 V C 0.063 176.133 176.094 -0.040 0.000 1.048 293 V CA -0.611 61.670 62.300 -0.031 0.000 0.967 293 V CB 1.675 33.473 31.823 -0.041 0.000 0.988 293 V HN 0.433 nan 8.190 nan 0.000 0.473 294 L N 5.687 126.857 121.223 -0.088 0.000 2.283 294 L HA 0.619 4.959 4.340 0.000 0.000 0.287 294 L C 0.785 177.570 176.870 -0.141 0.000 1.073 294 L CA 0.446 55.235 54.840 -0.084 0.000 0.822 294 L CB 0.360 42.387 42.059 -0.053 0.000 1.186 294 L HN 0.709 nan 8.230 nan 0.000 0.436 295 G N 5.815 114.576 108.800 -0.065 0.000 2.442 295 G HA2 0.480 4.440 3.960 0.000 0.000 0.249 295 G HA3 0.480 4.440 3.960 0.000 0.000 0.249 295 G C -0.550 174.390 174.900 0.066 0.000 1.263 295 G CA -0.509 44.608 45.100 0.029 0.000 0.846 295 G HN 0.628 nan 8.290 nan 0.000 0.555 296 M N 3.013 122.674 119.600 0.102 0.000 2.501 296 M HA 0.358 4.838 4.480 0.000 0.000 0.293 296 M C -2.542 173.917 176.300 0.265 0.000 1.192 296 M CA -1.861 53.516 55.300 0.129 0.000 0.886 296 M CB 3.597 36.143 32.600 -0.090 0.000 1.710 296 M HN 0.284 nan 8.290 nan 0.000 0.457 297 P HA 0.278 nan 4.420 nan 0.000 0.290 297 P C -0.853 176.424 177.300 -0.039 0.000 1.276 297 P CA -0.287 62.684 63.100 -0.215 0.000 0.808 297 P CB 0.923 32.151 31.700 -0.786 0.000 0.966 298 L N 3.975 125.290 121.223 0.154 0.000 3.034 298 L HA 0.293 4.633 4.340 0.000 0.000 0.245 298 L C -0.305 176.771 176.870 0.342 0.000 1.295 298 L CA -0.384 54.573 54.840 0.195 0.000 1.068 298 L CB -0.657 41.517 42.059 0.191 0.000 1.426 298 L HN 0.487 nan 8.230 nan 0.000 0.531 299 Y N -3.207 117.234 120.300 0.234 0.000 2.689 299 Y HA 0.811 5.361 4.550 0.000 0.000 0.333 299 Y C -0.288 175.784 175.900 0.287 0.000 1.208 299 Y CA -1.385 56.867 58.100 0.254 0.000 1.055 299 Y CB 0.753 39.346 38.460 0.222 0.000 1.304 299 Y HN -0.115 nan 8.280 nan 0.000 0.455 300 G N 0.986 110.046 108.800 0.432 0.000 2.473 300 G HA2 0.689 4.649 3.960 0.000 0.000 0.321 300 G HA3 0.689 4.649 3.960 0.000 0.000 0.321 300 G C -1.517 173.650 174.900 0.446 0.000 1.200 300 G CA -1.491 43.858 45.100 0.414 0.000 0.963 300 G HN 0.589 nan 8.290 nan 0.000 0.483 301 R N 0.718 121.402 120.500 0.307 0.000 2.343 301 R HA 0.459 4.799 4.340 0.000 0.000 0.320 301 R C -0.192 176.067 176.300 -0.068 0.000 0.956 301 R CA -0.431 55.738 56.100 0.114 0.000 0.836 301 R CB 1.820 32.147 30.300 0.045 0.000 1.151 301 R HN 0.688 nan 8.270 nan 0.000 0.450 302 S N 2.088 117.673 115.700 -0.191 0.000 2.690 302 S HA 0.708 5.178 4.470 0.000 0.000 0.291 302 S C -0.459 173.621 174.600 -0.867 0.000 1.138 302 S CA -0.626 57.338 58.200 -0.392 0.000 1.013 302 S CB 1.074 64.149 63.200 -0.209 0.000 1.053 302 S HN 0.384 nan 8.310 nan 0.000 0.539 303 F N -0.024 119.676 119.950 -0.417 0.000 2.585 303 F HA 0.667 5.194 4.527 0.000 0.000 0.319 303 F C 0.270 176.018 175.800 -0.086 0.000 1.165 303 F CA -0.777 57.047 58.000 -0.293 0.000 0.949 303 F CB 1.808 40.531 39.000 -0.461 0.000 1.218 303 F HN 0.925 nan 8.300 nan 0.000 0.453 304 A N 2.572 125.621 122.820 0.382 0.000 2.303 304 A HA 0.606 4.926 4.320 0.000 0.000 0.317 304 A C 0.234 178.052 177.584 0.390 0.000 1.149 304 A CA -0.676 51.661 52.037 0.501 0.000 0.822 304 A CB 0.295 19.597 19.000 0.503 0.000 1.131 304 A HN 0.887 nan 8.150 nan 0.000 0.493 305 N N 0.028 118.919 118.700 0.319 0.000 2.727 305 N HA -0.136 4.604 4.740 0.000 0.000 0.251 305 N C -0.345 175.304 175.510 0.232 0.000 1.040 305 N CA 1.488 54.676 53.050 0.229 0.000 0.712 305 N CB -1.190 37.400 38.487 0.172 0.000 0.912 305 N HN 0.835 nan 8.380 nan 0.000 0.545 306 T N -1.119 113.592 114.554 0.262 0.000 2.900 306 T HA 0.286 4.636 4.350 0.000 0.000 0.295 306 T C 0.592 175.421 174.700 0.215 0.000 1.044 306 T CA -0.628 61.599 62.100 0.213 0.000 0.995 306 T CB 1.320 70.302 68.868 0.190 0.000 1.072 306 T HN -0.036 nan 8.240 nan 0.000 0.473 307 D N 2.159 122.611 120.400 0.086 0.000 2.269 307 D HA 0.250 4.890 4.640 0.000 0.000 0.208 307 D C 1.075 177.238 176.300 -0.228 0.000 0.963 307 D CA 1.139 55.151 54.000 0.020 0.000 0.864 307 D CB 0.306 41.095 40.800 -0.018 0.000 0.936 307 D HN 0.849 nan 8.370 nan 0.000 0.505 308 G N -0.424 108.216 108.800 -0.268 0.000 2.333 308 G HA2 0.177 4.138 3.960 0.000 0.000 0.288 308 G HA3 0.177 4.138 3.960 0.000 0.000 0.288 308 G C -3.027 171.605 174.900 -0.447 0.000 1.286 308 G CA -1.007 43.798 45.100 -0.491 0.000 0.865 308 G HN -0.255 nan 8.290 nan 0.000 0.506 309 P HA 0.379 nan 4.420 nan 0.000 0.267 309 P C 0.810 177.856 177.300 -0.423 0.000 1.205 309 P CA 1.975 64.692 63.100 -0.638 0.000 0.765 309 P CB 0.951 32.178 31.700 -0.788 0.000 0.828 310 G N 1.217 109.765 108.800 -0.419 0.000 2.176 310 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 310 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 310 G C -0.007 174.783 174.900 -0.183 0.000 1.024 310 G CA -0.124 44.819 45.100 -0.260 0.000 0.755 310 G HN 0.474 nan 8.290 nan 0.000 0.507 311 K N -0.534 119.752 120.400 -0.190 0.000 2.350 311 K HA 0.573 4.894 4.320 0.000 0.000 0.241 311 K C -2.737 173.857 176.600 -0.010 0.000 0.994 311 K CA -2.213 54.016 56.287 -0.096 0.000 0.839 311 K CB 1.709 34.149 32.500 -0.100 0.000 1.244 311 K HN -0.075 nan 8.250 nan 0.000 0.443 312 P HA 0.049 nan 4.420 nan 0.000 0.269 312 P C -1.104 176.292 177.300 0.159 0.000 1.215 312 P CA 0.274 63.412 63.100 0.063 0.000 0.780 312 P CB 0.171 31.875 31.700 0.007 0.000 0.898 313 Y N -0.359 119.958 120.300 0.027 0.000 2.655 313 Y HA 0.727 5.277 4.550 0.000 0.000 0.336 313 Y C -1.302 174.655 175.900 0.096 0.000 1.154 313 Y CA -1.516 56.634 58.100 0.084 0.000 1.055 313 Y CB 1.222 39.772 38.460 0.149 0.000 1.295 313 Y HN 0.164 nan 8.280 nan 0.000 0.465 314 N N 0.914 119.668 118.700 0.089 0.000 2.577 314 N HA 0.533 5.273 4.740 0.000 0.000 0.275 314 N C -0.557 175.046 175.510 0.155 0.000 1.091 314 N CA 0.667 53.704 53.050 -0.022 0.000 0.843 314 N CB 1.351 39.843 38.487 0.009 0.000 1.295 314 N HN 1.496 nan 8.380 nan 0.000 0.530 315 G N 0.487 109.392 108.800 0.174 0.000 2.746 315 G HA2 -0.137 3.824 3.960 0.000 0.000 0.685 315 G HA3 -0.137 3.824 3.960 0.000 0.000 0.685 315 G C 0.280 175.398 174.900 0.363 0.000 1.350 315 G CA -0.281 44.964 45.100 0.241 0.000 0.837 315 G HN 1.241 nan 8.290 nan 0.000 0.564 316 V N -1.244 118.808 119.914 0.230 0.000 3.477 316 V HA 0.680 4.800 4.120 0.000 0.000 0.297 316 V C 1.745 178.031 176.094 0.321 0.000 1.433 316 V CA 1.147 63.530 62.300 0.138 0.000 1.052 316 V CB -0.270 31.507 31.823 -0.077 0.000 0.895 316 V HN 2.986 nan 8.190 nan 0.000 0.438 317 G N 1.008 110.008 108.800 0.334 0.000 2.698 317 G HA2 -0.171 3.789 3.960 0.000 0.000 0.233 317 G HA3 -0.171 3.789 3.960 0.000 0.000 0.233 317 G C -0.286 174.749 174.900 0.225 0.000 1.352 317 G CA 0.250 45.559 45.100 0.347 0.000 0.879 317 G HN 0.568 nan 8.290 nan 0.000 0.567 318 Q N -0.182 119.748 119.800 0.217 0.000 2.226 318 Q HA 0.648 4.988 4.340 0.000 0.000 0.171 318 Q C 0.826 176.575 176.000 -0.418 0.000 1.077 318 Q CA 0.463 56.254 55.803 -0.021 0.000 1.135 318 Q CB 0.334 29.072 28.738 0.001 0.000 1.413 318 Q HN 1.828 nan 8.270 nan 0.000 0.589 319 G N -1.438 106.791 108.800 -0.951 0.000 2.608 319 G HA2 0.327 4.287 3.960 0.000 0.000 0.291 319 G HA3 0.327 4.287 3.960 0.000 0.000 0.291 319 G C 0.016 174.128 174.900 -1.314 0.000 1.425 319 G CA -0.204 43.832 45.100 -1.773 0.000 0.787 319 G HN 0.361 nan 8.290 nan 0.000 0.484 320 S N -1.023 114.015 115.700 -1.103 0.000 2.356 320 S HA -0.070 4.400 4.470 0.000 0.000 0.223 320 S C 1.278 175.148 174.600 -1.216 0.000 1.032 320 S CA 2.061 59.694 58.200 -0.945 0.000 1.005 320 S CB -0.179 62.587 63.200 -0.723 0.000 0.867 320 S HN 0.621 nan 8.310 nan 0.000 0.449 321 W N 1.040 122.228 121.300 -0.186 0.000 2.782 321 W HA 0.323 4.984 4.660 0.000 0.000 0.268 321 W C 0.206 176.649 176.519 -0.126 0.000 1.043 321 W CA -0.559 56.725 57.345 -0.101 0.000 1.387 321 W CB 0.649 30.096 29.460 -0.021 0.000 0.904 321 W HN 0.172 nan 8.180 nan 0.000 0.625 322 E N 0.480 120.646 120.200 -0.058 0.000 2.390 322 E HA 0.302 4.652 4.350 0.000 0.000 0.277 322 E C -0.710 175.757 176.600 -0.223 0.000 0.939 322 E CA -1.008 55.335 56.400 -0.095 0.000 0.769 322 E CB 0.807 30.479 29.700 -0.047 0.000 1.251 322 E HN -0.280 nan 8.360 nan 0.000 0.450 323 N N 0.586 119.180 118.700 -0.177 0.000 2.454 323 N HA 0.201 4.941 4.740 0.000 0.000 0.254 323 N C 1.019 176.417 175.510 -0.186 0.000 1.228 323 N CA 1.606 54.542 53.050 -0.190 0.000 0.900 323 N CB 0.975 39.408 38.487 -0.089 0.000 1.089 323 N HN 0.961 nan 8.380 nan 0.000 0.449 324 G N -0.283 108.405 108.800 -0.186 0.000 2.179 324 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 324 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 324 G C -0.287 174.521 174.900 -0.153 0.000 0.977 324 G CA 0.371 45.393 45.100 -0.131 0.000 0.641 324 G HN 0.502 nan 8.290 nan 0.000 0.533 325 V N -0.222 119.500 119.914 -0.321 0.000 2.531 325 V HA 0.752 4.872 4.120 0.000 0.000 0.301 325 V C -0.590 175.272 176.094 -0.386 0.000 1.034 325 V CA -0.849 61.348 62.300 -0.172 0.000 0.865 325 V CB 1.362 33.115 31.823 -0.117 0.000 0.995 325 V HN 0.310 nan 8.190 nan 0.000 0.424 326 W N 1.451 122.828 121.300 0.129 0.000 2.702 326 W HA 0.550 5.210 4.660 0.000 0.000 0.331 326 W C -0.214 176.393 176.519 0.146 0.000 1.049 326 W CA -0.651 56.741 57.345 0.078 0.000 1.230 326 W CB 1.052 30.535 29.460 0.038 0.000 1.408 326 W HN 0.427 nan 8.180 nan 0.000 0.492 327 D N 1.521 122.112 120.400 0.318 0.000 2.455 327 D HA -0.125 4.515 4.640 0.000 0.000 0.241 327 D C 0.848 177.283 176.300 0.225 0.000 1.138 327 D CA 0.191 54.368 54.000 0.295 0.000 0.877 327 D CB 0.556 41.503 40.800 0.246 0.000 1.187 327 D HN 0.489 nan 8.370 nan 0.000 0.451 328 Y N 3.453 123.819 120.300 0.111 0.000 2.256 328 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 328 Y C 1.952 177.829 175.900 -0.038 0.000 1.155 328 Y CA 1.767 59.859 58.100 -0.013 0.000 1.203 328 Y CB 0.053 38.540 38.460 0.045 0.000 0.980 328 Y HN 0.419 nan 8.280 nan 0.000 0.530 329 K N -0.139 120.170 120.400 -0.152 0.000 2.442 329 K HA 0.056 4.376 4.320 0.000 0.000 0.198 329 K C 1.623 178.090 176.600 -0.222 0.000 1.042 329 K CA 1.143 57.274 56.287 -0.259 0.000 0.958 329 K CB -0.316 32.145 32.500 -0.064 0.000 0.766 329 K HN 0.269 nan 8.250 nan 0.000 0.474 330 A N 1.124 123.853 122.820 -0.151 0.000 2.308 330 A HA 0.301 4.621 4.320 0.000 0.000 0.217 330 A C 0.363 177.822 177.584 -0.208 0.000 1.216 330 A CA -0.393 51.575 52.037 -0.115 0.000 0.864 330 A CB 0.017 19.023 19.000 0.010 0.000 0.902 330 A HN 0.190 nan 8.150 nan 0.000 0.499 331 L N 1.026 122.040 121.223 -0.348 0.000 2.334 331 L HA 0.446 4.786 4.340 0.000 0.000 0.273 331 L C -2.335 174.344 176.870 -0.318 0.000 1.013 331 L CA -2.431 52.154 54.840 -0.424 0.000 0.816 331 L CB 1.921 43.481 42.059 -0.832 0.000 1.278 331 L HN 0.016 nan 8.230 nan 0.000 0.431 332 P HA 0.155 nan 4.420 nan 0.000 0.276 332 P C -1.360 175.864 177.300 -0.127 0.000 1.244 332 P CA -0.572 62.477 63.100 -0.085 0.000 0.801 332 P CB 0.820 32.563 31.700 0.072 0.000 1.006 333 Q N 0.213 119.927 119.800 -0.144 0.000 2.368 333 Q HA 0.462 4.802 4.340 0.000 0.000 0.237 333 Q C 0.283 176.221 176.000 -0.103 0.000 0.987 333 Q CA -0.693 55.013 55.803 -0.162 0.000 0.896 333 Q CB 0.434 29.026 28.738 -0.243 0.000 1.241 333 Q HN 0.528 nan 8.270 nan 0.000 0.485 334 A N 0.592 123.353 122.820 -0.099 0.000 2.540 334 A HA 0.386 4.706 4.320 0.000 0.000 0.239 334 A C 1.160 178.703 177.584 -0.067 0.000 1.061 334 A CA 0.791 52.785 52.037 -0.071 0.000 0.758 334 A CB -0.692 18.268 19.000 -0.067 0.000 0.991 334 A HN 0.973 nan 8.150 nan 0.000 0.502 335 G N 0.632 109.404 108.800 -0.047 0.000 2.258 335 G HA2 0.168 4.128 3.960 0.000 0.000 0.233 335 G HA3 0.168 4.128 3.960 0.000 0.000 0.233 335 G C 0.556 175.441 174.900 -0.026 0.000 1.006 335 G CA 0.431 45.507 45.100 -0.040 0.000 0.620 335 G HN 2.193 nan 8.290 nan 0.000 0.511 336 A N -0.034 122.776 122.820 -0.017 0.000 2.295 336 A HA 0.822 5.142 4.320 0.000 0.000 0.318 336 A C 0.201 177.800 177.584 0.025 0.000 1.134 336 A CA 0.726 52.776 52.037 0.021 0.000 0.827 336 A CB 1.038 20.067 19.000 0.048 0.000 1.136 336 A HN 0.713 nan 8.150 nan 0.000 0.493 337 T N 1.929 116.512 114.554 0.049 0.000 2.807 337 T HA 0.376 4.726 4.350 0.000 0.000 0.279 337 T C -0.371 174.213 174.700 -0.194 0.000 0.993 337 T CA -0.370 61.689 62.100 -0.069 0.000 0.970 337 T CB 1.043 69.865 68.868 -0.076 0.000 0.950 337 T HN 0.694 nan 8.240 nan 0.000 0.441 338 E N 2.290 122.343 120.200 -0.245 0.000 2.366 338 E HA 0.240 4.591 4.350 0.000 0.000 0.266 338 E C -0.336 175.873 176.600 -0.650 0.000 1.051 338 E CA -0.517 55.712 56.400 -0.285 0.000 0.884 338 E CB 0.636 30.261 29.700 -0.125 0.000 1.006 338 E HN 0.547 nan 8.360 nan 0.000 0.417 339 H N 0.337 119.141 119.070 -0.444 0.000 2.679 339 H HA 0.382 4.938 4.556 0.000 0.000 0.360 339 H C -1.036 174.028 175.328 -0.440 0.000 1.105 339 H CA -0.675 55.067 56.048 -0.509 0.000 1.196 339 H CB 1.719 30.938 29.762 -0.904 0.000 1.636 339 H HN 0.155 nan 8.280 nan 0.000 0.531 340 V N 4.308 124.148 119.914 -0.124 0.000 2.487 340 V HA 0.253 4.373 4.120 0.000 0.000 0.298 340 V C 0.048 176.136 176.094 -0.010 0.000 1.028 340 V CA -0.704 61.553 62.300 -0.073 0.000 0.860 340 V CB 2.127 33.914 31.823 -0.061 0.000 0.991 340 V HN 0.509 nan 8.190 nan 0.000 0.427 341 L N 7.280 128.505 121.223 0.004 0.000 2.371 341 L HA 0.346 4.686 4.340 0.000 0.000 0.262 341 L C -1.233 175.629 176.870 -0.014 0.000 1.054 341 L CA -1.438 53.407 54.840 0.008 0.000 0.924 341 L CB 1.503 43.562 42.059 -0.001 0.000 1.295 341 L HN 0.457 nan 8.230 nan 0.000 0.441 342 P HA -0.198 nan 4.420 nan 0.000 0.217 342 P C 0.721 178.039 177.300 0.030 0.000 1.148 342 P CA 1.129 64.234 63.100 0.009 0.000 0.828 342 P CB 0.524 32.232 31.700 0.013 0.000 0.783 343 D N 0.518 120.932 120.400 0.024 0.000 2.133 343 D HA -0.156 4.484 4.640 0.000 0.000 0.195 343 D C 1.770 178.139 176.300 0.115 0.000 0.997 343 D CA 1.254 55.274 54.000 0.033 0.000 0.840 343 D CB -0.423 40.379 40.800 0.003 0.000 0.947 343 D HN 0.394 nan 8.370 nan 0.000 0.452 344 I N -3.519 117.093 120.570 0.071 0.000 3.976 344 I HA 0.248 4.418 4.170 0.000 0.000 0.337 344 I C -0.051 176.051 176.117 -0.025 0.000 1.359 344 I CA -0.202 61.151 61.300 0.088 0.000 1.098 344 I CB -0.172 37.817 38.000 -0.019 0.000 1.027 344 I HN -0.206 nan 8.210 nan 0.000 0.394 345 M N 1.704 121.289 119.600 -0.024 0.000 2.303 345 M HA -0.199 4.281 4.480 0.000 0.000 0.189 345 M C -0.173 176.064 176.300 -0.104 0.000 0.688 345 M CA 0.806 56.059 55.300 -0.078 0.000 0.479 345 M CB -1.405 31.103 32.600 -0.154 0.000 1.094 345 M HN 0.709 nan 8.290 nan 0.000 0.907 346 A N 0.434 123.189 122.820 -0.108 0.000 2.539 346 A HA 0.943 5.263 4.320 0.000 0.000 0.296 346 A C -0.137 177.409 177.584 -0.064 0.000 1.073 346 A CA 0.099 52.064 52.037 -0.120 0.000 0.700 346 A CB 1.834 20.659 19.000 -0.293 0.000 1.296 346 A HN 0.663 nan 8.150 nan 0.000 0.405 347 S N -0.178 115.505 115.700 -0.029 0.000 2.627 347 S HA 0.953 5.423 4.470 0.000 0.000 0.283 347 S C -0.897 173.704 174.600 0.001 0.000 1.127 347 S CA -0.532 57.627 58.200 -0.069 0.000 0.863 347 S CB 1.465 64.549 63.200 -0.194 0.000 1.121 347 S HN 1.966 nan 8.310 nan 0.000 0.479 348 Y N -1.685 118.530 120.300 -0.143 0.000 2.677 348 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 348 Y C -0.850 175.073 175.900 0.038 0.000 1.196 348 Y CA -0.942 57.091 58.100 -0.111 0.000 1.059 348 Y CB 0.638 39.144 38.460 0.076 0.000 1.315 348 Y HN 0.945 nan 8.280 nan 0.000 0.455 349 S N 1.121 117.004 115.700 0.307 0.000 2.593 349 S HA 0.772 5.242 4.470 0.000 0.000 0.297 349 S C -1.726 173.177 174.600 0.504 0.000 1.112 349 S CA -0.582 57.817 58.200 0.331 0.000 1.043 349 S CB 2.064 65.498 63.200 0.390 0.000 1.054 349 S HN 0.904 nan 8.310 nan 0.000 0.516 350 Y N 0.852 121.342 120.300 0.317 0.000 2.470 350 Y HA 0.508 5.058 4.550 0.000 0.000 0.341 350 Y C -1.760 174.272 175.900 0.221 0.000 1.021 350 Y CA -0.953 57.325 58.100 0.297 0.000 1.025 350 Y CB 2.045 40.710 38.460 0.342 0.000 1.266 350 Y HN 0.851 nan 8.280 nan 0.000 0.448 351 D N 4.268 124.357 120.400 -0.519 0.000 2.454 351 D HA 0.417 5.057 4.640 0.000 0.000 0.247 351 D C 0.319 176.263 176.300 -0.593 0.000 1.129 351 D CA 0.196 53.998 54.000 -0.331 0.000 0.877 351 D CB 1.688 42.403 40.800 -0.142 0.000 1.082 351 D HN 0.779 nan 8.370 nan 0.000 0.537 352 A N 2.675 125.298 122.820 -0.329 0.000 2.019 352 A HA -0.145 4.175 4.320 0.000 0.000 0.219 352 A C 2.044 179.602 177.584 -0.044 0.000 1.164 352 A CA 2.040 54.019 52.037 -0.096 0.000 0.644 352 A CB -0.624 18.482 19.000 0.176 0.000 0.805 352 A HN 0.625 nan 8.150 nan 0.000 0.449 353 T N -0.768 113.755 114.554 -0.051 0.000 2.915 353 T HA -0.142 4.208 4.350 0.000 0.000 0.269 353 T C 1.150 175.833 174.700 -0.028 0.000 1.071 353 T CA 1.548 63.634 62.100 -0.023 0.000 1.132 353 T CB -0.394 68.460 68.868 -0.023 0.000 0.878 353 T HN 0.639 nan 8.240 nan 0.000 0.479 354 N N 0.249 118.915 118.700 -0.057 0.000 2.160 354 N HA 0.095 4.835 4.740 0.000 0.000 0.226 354 N C -0.175 175.345 175.510 0.017 0.000 1.256 354 N CA -0.311 52.724 53.050 -0.024 0.000 0.890 354 N CB -0.064 38.391 38.487 -0.053 0.000 1.116 354 N HN 0.481 nan 8.380 nan 0.000 0.517 355 K N 0.139 120.504 120.400 -0.058 0.000 3.077 355 K HA -0.215 4.105 4.320 0.000 0.000 0.264 355 K C -1.189 175.493 176.600 0.137 0.000 1.008 355 K CA 0.417 56.706 56.287 0.003 0.000 0.740 355 K CB -1.935 30.671 32.500 0.176 0.000 1.273 355 K HN 0.268 nan 8.250 nan 0.000 0.477 356 F N 1.261 121.099 119.950 -0.186 0.000 2.427 356 F HA 0.497 5.024 4.527 0.000 0.000 0.346 356 F C -0.118 175.702 175.800 0.033 0.000 1.120 356 F CA -1.239 56.744 58.000 -0.027 0.000 1.033 356 F CB 0.930 39.889 39.000 -0.068 0.000 1.126 356 F HN 0.100 nan 8.300 nan 0.000 0.462 357 L N 7.495 128.643 121.223 -0.125 0.000 2.341 357 L HA 0.665 5.005 4.340 0.000 0.000 0.278 357 L C -1.450 175.366 176.870 -0.090 0.000 1.005 357 L CA -0.536 54.366 54.840 0.103 0.000 0.818 357 L CB 1.324 43.509 42.059 0.211 0.000 1.259 357 L HN 0.547 nan 8.230 nan 0.000 0.418 358 I N 3.708 124.344 120.570 0.110 0.000 2.447 358 I HA 0.243 4.413 4.170 0.000 0.000 0.287 358 I C -0.330 176.008 176.117 0.368 0.000 1.023 358 I CA -0.408 60.996 61.300 0.174 0.000 1.083 358 I CB 2.059 40.151 38.000 0.152 0.000 1.245 358 I HN 0.497 nan 8.210 nan 0.000 0.434 359 S N 7.179 123.078 115.700 0.332 0.000 2.410 359 S HA 0.610 5.080 4.470 0.000 0.000 0.304 359 S C -0.980 173.805 174.600 0.307 0.000 1.095 359 S CA -0.251 58.120 58.200 0.285 0.000 1.089 359 S CB -0.061 63.291 63.200 0.254 0.000 0.968 359 S HN 0.479 nan 8.310 nan 0.000 0.480 360 Y N 0.932 121.331 120.300 0.165 0.000 2.656 360 Y HA 0.622 5.173 4.550 0.000 0.000 0.334 360 Y C -1.259 174.686 175.900 0.076 0.000 1.179 360 Y CA -1.538 56.614 58.100 0.087 0.000 1.050 360 Y CB 0.338 38.888 38.460 0.150 0.000 1.308 360 Y HN 0.273 nan 8.280 nan 0.000 0.456 361 D N 2.308 122.751 120.400 0.072 0.000 2.256 361 D HA 0.219 4.859 4.640 0.000 0.000 0.250 361 D C -0.461 175.865 176.300 0.045 0.000 1.093 361 D CA -0.060 53.924 54.000 -0.027 0.000 0.882 361 D CB 1.062 41.841 40.800 -0.035 0.000 1.185 361 D HN 0.709 nan 8.370 nan 0.000 0.437 362 N N 1.100 119.813 118.700 0.021 0.000 2.563 362 N HA 0.385 5.125 4.740 0.000 0.000 0.288 362 N C -2.378 173.169 175.510 0.063 0.000 1.246 362 N CA -1.664 51.480 53.050 0.156 0.000 0.946 362 N CB -0.077 38.512 38.487 0.170 0.000 1.213 362 N HN -0.109 nan 8.380 nan 0.000 0.578 363 P HA -0.195 nan 4.420 nan 0.000 0.215 363 P C 1.363 178.691 177.300 0.047 0.000 1.153 363 P CA 1.754 64.898 63.100 0.072 0.000 0.853 363 P CB 0.187 31.947 31.700 0.100 0.000 0.788 364 Q N -0.142 119.682 119.800 0.039 0.000 2.096 364 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 364 Q C 1.801 177.809 176.000 0.014 0.000 0.982 364 Q CA 1.664 57.480 55.803 0.023 0.000 0.850 364 Q CB -0.493 28.251 28.738 0.010 0.000 0.901 364 Q HN 0.041 nan 8.270 nan 0.000 0.422 365 V N 0.908 120.823 119.914 0.001 0.000 2.515 365 V HA -0.203 3.917 4.120 0.000 0.000 0.250 365 V C 2.357 178.454 176.094 0.005 0.000 1.058 365 V CA 1.515 63.808 62.300 -0.012 0.000 1.064 365 V CB -0.859 30.942 31.823 -0.037 0.000 0.675 365 V HN 0.523 nan 8.190 nan 0.000 0.461 366 A N 0.359 123.193 122.820 0.023 0.000 1.933 366 A HA -0.223 4.097 4.320 0.000 0.000 0.218 366 A C 2.096 179.715 177.584 0.059 0.000 1.175 366 A CA 1.947 54.019 52.037 0.058 0.000 0.628 366 A CB -0.602 18.445 19.000 0.078 0.000 0.814 366 A HN 0.573 nan 8.150 nan 0.000 0.444 367 N N 0.169 118.898 118.700 0.048 0.000 2.120 367 N HA -0.089 4.651 4.740 0.000 0.000 0.188 367 N C 1.711 177.248 175.510 0.046 0.000 1.024 367 N CA 1.369 54.447 53.050 0.048 0.000 0.852 367 N CB -0.466 38.046 38.487 0.042 0.000 1.003 367 N HN 0.519 nan 8.380 nan 0.000 0.424 368 L N 1.233 122.478 121.223 0.036 0.000 2.017 368 L HA -0.150 4.190 4.340 0.000 0.000 0.208 368 L C 2.171 179.072 176.870 0.053 0.000 1.073 368 L CA 1.275 56.140 54.840 0.041 0.000 0.745 368 L CB -0.321 41.748 42.059 0.017 0.000 0.894 368 L HN 0.107 nan 8.230 nan 0.000 0.432 369 K N -0.515 119.901 120.400 0.027 0.000 2.211 369 K HA -0.087 4.233 4.320 0.000 0.000 0.203 369 K C 2.243 178.895 176.600 0.086 0.000 1.050 369 K CA 1.201 57.513 56.287 0.041 0.000 0.945 369 K CB -0.048 32.450 32.500 -0.004 0.000 0.732 369 K HN 0.193 nan 8.250 nan 0.000 0.451 370 S N 0.332 116.065 115.700 0.055 0.000 2.371 370 S HA -0.075 4.395 4.470 0.000 0.000 0.224 370 S C 2.092 176.708 174.600 0.026 0.000 1.029 370 S CA 1.230 59.441 58.200 0.018 0.000 0.978 370 S CB -0.276 62.939 63.200 0.024 0.000 0.833 370 S HN 0.559 nan 8.310 nan 0.000 0.466 371 G N 0.122 108.962 108.800 0.067 0.000 2.422 371 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 371 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 371 G C 1.253 176.224 174.900 0.118 0.000 1.146 371 G CA 0.735 45.884 45.100 0.081 0.000 0.769 371 G HN 0.507 nan 8.290 nan 0.000 0.547 372 Y N 1.241 121.542 120.300 0.001 0.000 2.097 372 Y HA -0.103 4.447 4.550 0.000 0.000 0.282 372 Y C 2.631 178.523 175.900 -0.012 0.000 1.152 372 Y CA 1.364 59.463 58.100 -0.002 0.000 1.136 372 Y CB -0.300 38.136 38.460 -0.041 0.000 0.975 372 Y HN 0.178 nan 8.280 nan 0.000 0.498 373 I N 0.160 120.746 120.570 0.027 0.000 2.151 373 I HA -0.402 3.768 4.170 0.000 0.000 0.243 373 I C 2.372 178.452 176.117 -0.061 0.000 1.080 373 I CA 1.933 63.181 61.300 -0.086 0.000 1.339 373 I CB -0.391 37.527 38.000 -0.137 0.000 1.039 373 I HN 0.204 nan 8.210 nan 0.000 0.409 374 K N -0.130 120.254 120.400 -0.026 0.000 2.057 374 K HA -0.162 4.158 4.320 0.000 0.000 0.206 374 K C 2.357 178.983 176.600 0.043 0.000 1.050 374 K CA 1.607 57.939 56.287 0.074 0.000 0.935 374 K CB -0.273 32.271 32.500 0.073 0.000 0.715 374 K HN 0.164 nan 8.250 nan 0.000 0.439 375 S N 1.056 116.752 115.700 -0.006 0.000 2.356 375 S HA -0.056 4.414 4.470 0.000 0.000 0.223 375 S C 1.690 176.242 174.600 -0.081 0.000 1.032 375 S CA 0.971 59.157 58.200 -0.023 0.000 1.005 375 S CB -0.078 63.123 63.200 0.001 0.000 0.867 375 S HN 0.202 nan 8.310 nan 0.000 0.449 376 L N 0.638 121.742 121.223 -0.197 0.000 2.591 376 L HA 0.244 4.584 4.340 0.000 0.000 0.228 376 L C 1.499 178.309 176.870 -0.101 0.000 1.133 376 L CA 0.464 55.184 54.840 -0.201 0.000 0.880 376 L CB -0.942 40.883 42.059 -0.390 0.000 1.033 376 L HN 0.565 nan 8.230 nan 0.000 0.450 377 G N 1.561 110.341 108.800 -0.033 0.000 2.295 377 G HA2 -0.268 3.692 3.960 0.000 0.000 0.287 377 G HA3 -0.268 3.692 3.960 0.000 0.000 0.287 377 G C 0.179 175.099 174.900 0.033 0.000 1.055 377 G CA -0.021 45.097 45.100 0.029 0.000 0.922 377 G HN 0.251 nan 8.290 nan 0.000 0.503 378 L N -0.888 120.357 121.223 0.036 0.000 2.476 378 L HA 0.479 4.819 4.340 0.000 0.000 0.255 378 L C 2.005 178.942 176.870 0.112 0.000 1.218 378 L CA 0.131 54.983 54.840 0.019 0.000 0.819 378 L CB 0.402 42.436 42.059 -0.041 0.000 1.119 378 L HN 0.202 nan 8.230 nan 0.000 0.485 379 G N -0.607 108.221 108.800 0.047 0.000 2.848 379 G HA2 0.391 4.351 3.960 0.000 0.000 0.208 379 G HA3 0.391 4.351 3.960 0.000 0.000 0.208 379 G C 0.581 175.517 174.900 0.060 0.000 1.152 379 G CA 0.674 45.795 45.100 0.036 0.000 0.789 379 G HN 1.011 nan 8.290 nan 0.000 0.531 380 G N -1.407 107.438 108.800 0.076 0.000 2.250 380 G HA2 0.513 4.473 3.960 0.000 0.000 0.252 380 G HA3 0.513 4.473 3.960 0.000 0.000 0.252 380 G C -0.959 173.840 174.900 -0.167 0.000 1.325 380 G CA -0.221 44.869 45.100 -0.017 0.000 1.091 380 G HN 1.204 nan 8.290 nan 0.000 0.476 381 A N -0.491 122.175 122.820 -0.256 0.000 2.401 381 A HA 0.897 5.217 4.320 0.000 0.000 0.310 381 A C -0.281 176.971 177.584 -0.553 0.000 1.075 381 A CA -0.161 51.577 52.037 -0.499 0.000 0.746 381 A CB 1.902 20.464 19.000 -0.731 0.000 1.277 381 A HN 1.789 nan 8.150 nan 0.000 0.425 382 M N 2.345 121.590 119.600 -0.591 0.000 2.518 382 M HA 0.577 5.057 4.480 0.000 0.000 0.300 382 M C -2.274 173.858 176.300 -0.281 0.000 1.175 382 M CA -0.506 54.659 55.300 -0.225 0.000 0.890 382 M CB 1.627 34.275 32.600 0.080 0.000 1.710 382 M HN 0.790 nan 8.290 nan 0.000 0.453 383 W N 3.226 124.702 121.300 0.294 0.000 2.936 383 W HA 0.418 5.078 4.660 0.000 0.000 0.338 383 W C -1.323 175.432 176.519 0.394 0.000 1.121 383 W CA -0.653 56.872 57.345 0.301 0.000 1.209 383 W CB 1.673 31.228 29.460 0.158 0.000 1.420 383 W HN 0.697 nan 8.180 nan 0.000 0.516 384 W N 5.192 126.735 121.300 0.406 0.000 2.475 384 W HA 0.339 4.999 4.660 0.000 0.000 0.320 384 W C -1.313 175.342 176.519 0.226 0.000 1.022 384 W CA -0.539 56.940 57.345 0.224 0.000 1.240 384 W CB 1.476 30.898 29.460 -0.063 0.000 1.328 384 W HN 0.566 nan 8.180 nan 0.000 0.439 385 D N 0.877 121.090 120.400 -0.311 0.000 2.566 385 D HA 0.315 4.955 4.640 0.000 0.000 0.254 385 D C 0.977 177.094 176.300 -0.306 0.000 1.090 385 D CA -0.416 53.184 54.000 -0.667 0.000 1.034 385 D CB 1.530 41.461 40.800 -1.447 0.000 1.434 385 D HN 0.051 nan 8.370 nan 0.000 0.509 386 S N -0.222 115.329 115.700 -0.249 0.000 2.440 386 S HA -0.246 4.224 4.470 0.000 0.000 0.238 386 S C 1.790 176.138 174.600 -0.420 0.000 1.010 386 S CA 1.331 59.458 58.200 -0.122 0.000 0.972 386 S CB -0.999 62.321 63.200 0.200 0.000 0.774 386 S HN 0.587 nan 8.310 nan 0.000 0.501 387 S N 1.640 116.903 115.700 -0.729 0.000 2.481 387 S HA 0.015 4.485 4.470 0.000 0.000 0.231 387 S C 1.588 175.931 174.600 -0.429 0.000 0.996 387 S CA 0.641 58.211 58.200 -1.051 0.000 0.942 387 S CB -0.631 62.102 63.200 -0.778 0.000 0.768 387 S HN 0.776 nan 8.310 nan 0.000 0.520 388 S N -0.047 115.538 115.700 -0.193 0.000 2.575 388 S HA 0.291 4.761 4.470 0.000 0.000 0.237 388 S C -0.206 174.455 174.600 0.103 0.000 0.975 388 S CA -0.612 57.603 58.200 0.024 0.000 0.960 388 S CB -0.179 63.112 63.200 0.152 0.000 0.822 388 S HN 0.381 nan 8.310 nan 0.000 0.472 389 D N 2.208 122.631 120.400 0.039 0.000 2.348 389 D HA 0.357 4.997 4.640 0.000 0.000 0.249 389 D C -0.001 176.366 176.300 0.112 0.000 1.110 389 D CA -0.261 53.815 54.000 0.127 0.000 0.967 389 D CB 0.957 41.743 40.800 -0.024 0.000 1.139 389 D HN 0.157 nan 8.370 nan 0.000 0.466 390 K N -0.260 120.246 120.400 0.177 0.000 2.117 390 K HA 0.377 4.697 4.320 0.000 0.000 0.240 390 K C 0.263 176.891 176.600 0.047 0.000 1.031 390 K CA -0.518 55.796 56.287 0.046 0.000 0.909 390 K CB 0.737 33.239 32.500 0.003 0.000 1.097 390 K HN 0.574 nan 8.250 nan 0.000 0.492 391 T N -2.303 112.265 114.554 0.023 0.000 2.922 391 T HA 0.622 4.972 4.350 0.000 0.000 0.281 391 T C 0.776 175.488 174.700 0.020 0.000 1.005 391 T CA -0.258 61.854 62.100 0.020 0.000 0.982 391 T CB 1.328 70.207 68.868 0.018 0.000 1.158 391 T HN 0.806 nan 8.240 nan 0.000 0.566 392 G N 1.216 110.025 108.800 0.015 0.000 2.574 392 G HA2 -0.317 3.643 3.960 0.000 0.000 0.282 392 G HA3 -0.317 3.643 3.960 0.000 0.000 0.282 392 G C 0.980 175.892 174.900 0.019 0.000 1.257 392 G CA 0.963 46.072 45.100 0.014 0.000 0.956 392 G HN 1.959 nan 8.290 nan 0.000 0.560 393 S N -0.197 115.516 115.700 0.022 0.000 2.607 393 S HA 0.145 4.615 4.470 0.000 0.000 0.224 393 S C 1.141 175.769 174.600 0.046 0.000 0.969 393 S CA 1.520 59.737 58.200 0.028 0.000 0.927 393 S CB 0.302 63.516 63.200 0.024 0.000 0.772 393 S HN 0.509 nan 8.310 nan 0.000 0.533 394 D N 1.840 122.274 120.400 0.057 0.000 2.350 394 D HA 0.129 4.769 4.640 0.000 0.000 0.213 394 D C 0.567 176.963 176.300 0.159 0.000 1.031 394 D CA 0.206 54.268 54.000 0.103 0.000 0.861 394 D CB 0.176 41.021 40.800 0.075 0.000 0.926 394 D HN 0.432 nan 8.370 nan 0.000 0.520 395 S N 0.563 116.316 115.700 0.089 0.000 2.525 395 S HA 0.053 4.523 4.470 0.000 0.000 0.285 395 S C 1.529 176.128 174.600 -0.003 0.000 1.283 395 S CA -0.404 57.828 58.200 0.053 0.000 1.072 395 S CB 0.393 63.582 63.200 -0.018 0.000 0.867 395 S HN 0.110 nan 8.310 nan 0.000 0.492 396 L N 5.450 126.627 121.223 -0.078 0.000 2.109 396 L HA -0.049 4.291 4.340 0.000 0.000 0.207 396 L C 2.213 178.951 176.870 -0.221 0.000 1.086 396 L CA 0.940 55.695 54.840 -0.142 0.000 0.760 396 L CB -0.416 41.491 42.059 -0.253 0.000 0.910 396 L HN 0.736 nan 8.230 nan 0.000 0.437 397 I N -0.302 119.944 120.570 -0.541 0.000 2.179 397 I HA -0.280 3.890 4.170 0.000 0.000 0.242 397 I C 2.500 178.474 176.117 -0.240 0.000 1.088 397 I CA 1.605 62.409 61.300 -0.827 0.000 1.357 397 I CB -0.536 36.921 38.000 -0.906 0.000 1.051 397 I HN 0.255 nan 8.210 nan 0.000 0.409 398 T N 0.028 114.502 114.554 -0.133 0.000 2.746 398 T HA -0.159 4.191 4.350 0.000 0.000 0.267 398 T C 1.891 176.605 174.700 0.025 0.000 1.039 398 T CA 1.959 64.046 62.100 -0.021 0.000 1.142 398 T CB -0.333 68.527 68.868 -0.014 0.000 0.866 398 T HN 0.370 nan 8.240 nan 0.000 0.444 399 T N 1.796 116.364 114.554 0.024 0.000 2.708 399 T HA -0.082 4.269 4.350 0.000 0.000 0.266 399 T C 2.180 176.938 174.700 0.096 0.000 1.037 399 T CA 1.058 63.192 62.100 0.056 0.000 1.146 399 T CB -0.528 68.373 68.868 0.055 0.000 0.865 399 T HN 0.147 nan 8.240 nan 0.000 0.435 400 V N 1.153 121.161 119.914 0.158 0.000 2.261 400 V HA -0.146 3.974 4.120 0.000 0.000 0.246 400 V C 2.684 178.904 176.094 0.211 0.000 1.047 400 V CA 1.301 63.738 62.300 0.229 0.000 1.015 400 V CB -0.768 31.343 31.823 0.480 0.000 0.642 400 V HN 0.294 nan 8.190 nan 0.000 0.446 401 V N 0.879 120.950 119.914 0.263 0.000 2.282 401 V HA -0.301 3.819 4.120 0.000 0.000 0.249 401 V C 2.326 178.512 176.094 0.153 0.000 1.057 401 V CA 2.405 64.884 62.300 0.298 0.000 1.032 401 V CB -0.851 31.172 31.823 0.333 0.000 0.645 401 V HN 0.587 nan 8.190 nan 0.000 0.447 402 N N 0.162 118.917 118.700 0.093 0.000 2.216 402 N HA -0.044 4.696 4.740 0.000 0.000 0.183 402 N C 1.848 177.388 175.510 0.050 0.000 1.017 402 N CA 1.467 54.546 53.050 0.047 0.000 0.861 402 N CB -0.423 38.083 38.487 0.032 0.000 0.986 402 N HN 0.496 nan 8.380 nan 0.000 0.428 403 A N 0.889 123.746 122.820 0.062 0.000 2.019 403 A HA -0.014 4.306 4.320 0.000 0.000 0.219 403 A C 2.123 179.727 177.584 0.034 0.000 1.164 403 A CA 0.816 52.882 52.037 0.048 0.000 0.644 403 A CB -0.500 18.532 19.000 0.053 0.000 0.805 403 A HN 0.224 nan 8.150 nan 0.000 0.449 404 L N -1.940 119.302 121.223 0.031 0.000 2.558 404 L HA 0.218 4.558 4.340 0.000 0.000 0.225 404 L C 1.637 178.564 176.870 0.094 0.000 1.128 404 L CA 0.642 55.474 54.840 -0.014 0.000 0.868 404 L CB 0.064 42.029 42.059 -0.156 0.000 1.006 404 L HN 0.573 nan 8.230 nan 0.000 0.454 405 G N -1.136 107.709 108.800 0.076 0.000 2.273 405 G HA2 0.080 4.040 3.960 0.000 0.000 0.162 405 G HA3 0.080 4.040 3.960 0.000 0.000 0.162 405 G C 0.516 175.419 174.900 0.006 0.000 1.006 405 G CA -0.347 44.792 45.100 0.066 0.000 0.704 405 G HN 0.697 nan 8.290 nan 0.000 0.487 406 G N -1.307 107.475 108.800 -0.030 0.000 2.712 406 G HA2 0.287 4.247 3.960 0.000 0.000 0.683 406 G HA3 0.287 4.247 3.960 0.000 0.000 0.683 406 G C 0.967 175.606 174.900 -0.435 0.000 1.320 406 G CA 0.852 45.859 45.100 -0.154 0.000 0.847 406 G HN 1.781 nan 8.290 nan 0.000 0.553 407 T N -2.010 112.172 114.554 -0.620 0.000 2.977 407 T HA 0.107 4.457 4.350 0.000 0.000 0.271 407 T C 2.470 176.784 174.700 -0.643 0.000 1.105 407 T CA 1.945 63.358 62.100 -1.144 0.000 1.116 407 T CB -0.294 68.192 68.868 -0.637 0.000 0.878 407 T HN 1.942 nan 8.240 nan 0.000 0.509 408 G N 1.501 110.117 108.800 -0.307 0.000 2.509 408 G HA2 0.001 3.961 3.960 0.000 0.000 0.218 408 G HA3 0.001 3.961 3.960 0.000 0.000 0.218 408 G C 1.458 176.329 174.900 -0.049 0.000 1.124 408 G CA 0.784 45.805 45.100 -0.131 0.000 0.776 408 G HN 0.756 nan 8.290 nan 0.000 0.547 409 V N -3.119 116.782 119.914 -0.020 0.000 3.596 409 V HA 0.445 4.566 4.120 0.000 0.000 0.289 409 V C 0.385 176.658 176.094 0.298 0.000 1.336 409 V CA -1.044 61.332 62.300 0.127 0.000 1.137 409 V CB -0.912 31.042 31.823 0.219 0.000 0.966 409 V HN -0.044 nan 8.190 nan 0.000 0.428 410 F N 2.222 122.231 119.950 0.098 0.000 2.459 410 F HA 0.383 4.910 4.527 0.000 0.000 0.346 410 F C 0.997 176.822 175.800 0.042 0.000 1.128 410 F CA -1.438 56.620 58.000 0.097 0.000 1.268 410 F CB 0.498 39.548 39.000 0.082 0.000 1.161 410 F HN 0.306 nan 8.300 nan 0.000 0.583 411 E N 2.308 122.633 120.200 0.208 0.000 2.414 411 E HA -0.030 4.320 4.350 0.000 0.000 0.263 411 E C -0.898 175.773 176.600 0.118 0.000 1.000 411 E CA -0.344 56.118 56.400 0.103 0.000 0.914 411 E CB 0.490 30.225 29.700 0.059 0.000 0.948 411 E HN 0.372 nan 8.360 nan 0.000 0.444 412 Q N 2.394 122.245 119.800 0.085 0.000 2.325 412 Q HA 0.327 4.668 4.340 0.000 0.000 0.262 412 Q C -1.225 174.805 176.000 0.050 0.000 0.968 412 Q CA -0.403 55.441 55.803 0.069 0.000 0.877 412 Q CB 1.937 30.707 28.738 0.054 0.000 1.253 412 Q HN 0.395 nan 8.270 nan 0.000 0.448 413 S N 2.460 118.184 115.700 0.041 0.000 2.614 413 S HA 0.120 4.590 4.470 0.000 0.000 0.259 413 S C -0.999 173.615 174.600 0.023 0.000 1.118 413 S CA -0.529 57.696 58.200 0.042 0.000 1.065 413 S CB 0.927 64.174 63.200 0.077 0.000 1.121 413 S HN 0.611 nan 8.310 nan 0.000 0.458 414 Q N 3.319 123.128 119.800 0.015 0.000 2.330 414 Q HA 0.188 4.528 4.340 0.000 0.000 0.279 414 Q C 0.639 176.646 176.000 0.012 0.000 1.024 414 Q CA -0.033 55.773 55.803 0.005 0.000 0.900 414 Q CB 0.477 29.213 28.738 -0.003 0.000 1.221 414 Q HN 0.774 nan 8.270 nan 0.000 0.396 415 N N 1.717 120.426 118.700 0.015 0.000 2.327 415 N HA 0.094 4.834 4.740 0.000 0.000 0.257 415 N C -0.992 174.558 175.510 0.067 0.000 1.281 415 N CA -0.504 52.578 53.050 0.053 0.000 0.942 415 N CB 0.511 39.027 38.487 0.048 0.000 1.199 415 N HN 0.514 nan 8.380 nan 0.000 0.532 416 E N -0.885 119.411 120.200 0.159 0.000 2.156 416 E HA 0.327 4.677 4.350 0.000 0.000 0.279 416 E C -0.439 176.317 176.600 0.259 0.000 0.965 416 E CA -0.334 56.162 56.400 0.159 0.000 0.789 416 E CB 0.628 30.476 29.700 0.246 0.000 1.098 416 E HN 0.655 nan 8.360 nan 0.000 0.397 417 L N 2.506 123.828 121.223 0.165 0.000 2.701 417 L HA 0.343 4.683 4.340 0.000 0.000 0.238 417 L C 0.151 177.250 176.870 0.382 0.000 1.106 417 L CA -0.137 54.881 54.840 0.298 0.000 0.898 417 L CB 0.459 42.575 42.059 0.095 0.000 1.188 417 L HN 0.484 nan 8.230 nan 0.000 0.508 418 D N -0.145 120.290 120.400 0.059 0.000 2.274 418 D HA 0.204 4.844 4.640 0.000 0.000 0.239 418 D C -1.167 174.954 176.300 -0.298 0.000 1.104 418 D CA -0.119 53.877 54.000 -0.007 0.000 0.840 418 D CB 0.612 41.391 40.800 -0.034 0.000 1.100 418 D HN -0.065 nan 8.370 nan 0.000 0.477 419 Y N 4.892 125.254 120.300 0.103 0.000 2.662 419 Y HA 0.255 4.805 4.550 0.000 0.000 0.358 419 Y C -1.501 174.428 175.900 0.048 0.000 1.041 419 Y CA -1.592 56.565 58.100 0.095 0.000 1.184 419 Y CB 1.636 40.106 38.460 0.018 0.000 1.114 419 Y HN 0.384 nan 8.280 nan 0.000 0.650 420 P HA -0.174 nan 4.420 nan 0.000 0.219 420 P C 0.815 178.150 177.300 0.059 0.000 1.146 420 P CA 1.581 64.716 63.100 0.057 0.000 0.808 420 P CB 0.400 32.111 31.700 0.018 0.000 0.779 421 V N -3.866 116.109 119.914 0.101 0.000 3.085 421 V HA 0.318 4.438 4.120 0.000 0.000 0.345 421 V C 0.750 176.865 176.094 0.035 0.000 1.397 421 V CA -0.610 61.732 62.300 0.070 0.000 1.165 421 V CB -0.609 31.273 31.823 0.098 0.000 1.153 421 V HN 0.004 nan 8.190 nan 0.000 0.495 422 S N 1.571 117.291 115.700 0.033 0.000 2.549 422 S HA 0.144 4.614 4.470 0.000 0.000 0.279 422 S C 1.371 175.877 174.600 -0.158 0.000 1.321 422 S CA 0.440 58.607 58.200 -0.055 0.000 1.054 422 S CB 1.319 64.501 63.200 -0.029 0.000 0.899 422 S HN 0.814 nan 8.310 nan 0.000 0.497 423 Q N 3.220 122.820 119.800 -0.334 0.000 2.297 423 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 423 Q C -0.628 175.092 176.000 -0.466 0.000 0.962 423 Q CA 1.033 56.578 55.803 -0.429 0.000 0.879 423 Q CB -0.317 28.070 28.738 -0.586 0.000 0.947 423 Q HN 0.748 nan 8.270 nan 0.000 0.462 424 Y N 2.527 122.739 120.300 -0.146 0.000 2.404 424 Y HA 0.102 4.652 4.550 0.000 0.000 0.344 424 Y C 0.672 176.464 175.900 -0.180 0.000 0.995 424 Y CA -0.973 57.013 58.100 -0.190 0.000 1.201 424 Y CB 0.724 39.020 38.460 -0.273 0.000 1.151 424 Y HN 0.052 nan 8.280 nan 0.000 0.517 425 D N 1.819 122.213 120.400 -0.010 0.000 2.123 425 D HA -0.214 4.426 4.640 0.000 0.000 0.196 425 D C 1.595 177.851 176.300 -0.072 0.000 0.992 425 D CA 1.768 55.743 54.000 -0.042 0.000 0.833 425 D CB -0.038 40.744 40.800 -0.030 0.000 0.954 425 D HN 0.649 nan 8.370 nan 0.000 0.455 426 N N 1.448 120.078 118.700 -0.117 0.000 2.142 426 N HA -0.152 4.588 4.740 0.000 0.000 0.186 426 N C 2.112 177.500 175.510 -0.204 0.000 1.023 426 N CA 0.621 53.576 53.050 -0.158 0.000 0.852 426 N CB -1.053 37.297 38.487 -0.228 0.000 0.998 426 N HN 0.271 nan 8.380 nan 0.000 0.424 427 L N 0.066 121.121 121.223 -0.280 0.000 2.109 427 L HA 0.061 4.401 4.340 0.000 0.000 0.207 427 L C 2.806 179.491 176.870 -0.309 0.000 1.086 427 L CA 0.852 55.414 54.840 -0.463 0.000 0.760 427 L CB -0.154 41.569 42.059 -0.559 0.000 0.910 427 L HN 0.118 nan 8.230 nan 0.000 0.437 428 R N 0.049 120.461 120.500 -0.146 0.000 2.152 428 R HA -0.130 4.210 4.340 0.000 0.000 0.232 428 R C 0.820 177.103 176.300 -0.029 0.000 1.117 428 R CA 1.644 57.713 56.100 -0.052 0.000 0.981 428 R CB -0.153 30.128 30.300 -0.032 0.000 0.870 428 R HN 0.499 nan 8.270 nan 0.000 0.451 429 N N -0.918 117.753 118.700 -0.049 0.000 2.295 429 N HA 0.134 4.874 4.740 0.000 0.000 0.221 429 N C 0.057 175.570 175.510 0.005 0.000 1.129 429 N CA 0.429 53.470 53.050 -0.016 0.000 0.836 429 N CB 1.370 39.845 38.487 -0.020 0.000 1.040 429 N HN 0.334 nan 8.380 nan 0.000 0.494 430 G N 1.166 109.976 108.800 0.016 0.000 2.148 430 G HA2 -0.354 3.606 3.960 0.000 0.000 0.254 430 G HA3 -0.354 3.606 3.960 0.000 0.000 0.254 430 G C 0.402 175.400 174.900 0.163 0.000 0.981 430 G CA 0.198 45.382 45.100 0.140 0.000 0.670 430 G HN 0.353 nan 8.290 nan 0.000 0.528 431 M N -0.798 118.803 119.600 0.002 0.000 2.573 431 M HA -0.199 4.281 4.480 0.000 0.000 0.184 431 M C 1.484 177.801 176.300 0.028 0.000 0.953 431 M CA 1.248 56.545 55.300 -0.006 0.000 0.592 431 M CB -1.067 31.581 32.600 0.080 0.000 1.151 431 M HN 0.471 nan 8.290 nan 0.000 0.850 432 Q N -0.720 119.084 119.800 0.007 0.000 2.046 432 Q HA 0.052 4.392 4.340 0.000 0.000 0.200 432 Q C 1.159 177.159 176.000 -0.000 0.000 0.975 432 Q CA 2.059 57.867 55.803 0.009 0.000 0.836 432 Q CB -0.209 28.532 28.738 0.005 0.000 0.896 432 Q HN 0.897 nan 8.270 nan 0.000 0.428 433 T N 0.000 114.550 114.554 -0.006 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 433 T CB 0.000 68.871 68.868 0.005 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658