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 3chc_1_B 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 NGMQ 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 0.000 177.592 177.584 0.013 0.000 1.274 39 A CA 0.000 52.047 52.037 0.016 0.000 0.836 39 A CB 0.000 19.009 19.000 0.014 0.000 0.831 40 S N 0.291 116.003 115.700 0.019 0.000 2.547 40 S HA 0.831 5.302 4.470 0.001 0.000 0.270 40 S C -0.131 174.475 174.600 0.010 0.000 1.150 40 S CA 0.006 58.212 58.200 0.011 0.000 0.850 40 S CB 1.094 64.299 63.200 0.008 0.000 1.118 40 S HN 2.232 nan 8.310 nan 0.000 0.461 41 S N 0.768 116.463 115.700 -0.009 0.000 2.600 41 S HA 0.880 5.350 4.470 0.001 0.000 0.265 41 S C 0.638 175.206 174.600 -0.053 0.000 1.325 41 S CA 0.073 58.256 58.200 -0.028 0.000 1.002 41 S CB 0.475 63.648 63.200 -0.046 0.000 0.921 41 S HN 2.174 nan 8.310 nan 0.000 0.554 42 G N -0.167 108.576 108.800 -0.094 0.000 2.317 42 G HA2 0.389 4.349 3.960 0.001 0.000 0.293 42 G HA3 0.389 4.349 3.960 0.001 0.000 0.293 42 G C -1.948 172.848 174.900 -0.173 0.000 1.287 42 G CA -1.022 43.984 45.100 -0.156 0.000 0.850 42 G HN 0.596 nan 8.290 nan 0.000 0.515 43 Y N 0.892 121.247 120.300 0.091 0.000 2.336 43 Y HA 0.589 5.140 4.550 0.001 0.000 0.331 43 Y C 1.511 177.391 175.900 -0.034 0.000 1.211 43 Y CA 0.013 58.139 58.100 0.044 0.000 1.346 43 Y CB 0.782 39.315 38.460 0.121 0.000 1.271 43 Y HN 0.287 nan 8.280 nan 0.000 0.538 44 R N 0.671 121.173 120.500 0.004 0.000 2.598 44 R HA 0.571 4.912 4.340 0.001 0.000 0.279 44 R C -0.645 175.545 176.300 -0.184 0.000 0.984 44 R CA -0.851 55.147 56.100 -0.170 0.000 0.999 44 R CB 1.538 31.581 30.300 -0.428 0.000 1.114 44 R HN 0.551 nan 8.270 nan 0.000 0.493 45 S N 1.742 117.301 115.700 -0.234 0.000 2.745 45 S HA 0.366 4.837 4.470 0.001 0.000 0.283 45 S C -1.002 173.658 174.600 0.100 0.000 1.170 45 S CA -0.636 57.525 58.200 -0.066 0.000 1.119 45 S CB 0.723 63.752 63.200 -0.286 0.000 1.035 45 S HN 0.296 nan 8.310 nan 0.000 0.483 46 V N 4.909 124.918 119.914 0.159 0.000 2.513 46 V HA 0.777 4.897 4.120 0.001 0.000 0.299 46 V C -0.251 176.034 176.094 0.319 0.000 1.035 46 V CA -0.687 61.729 62.300 0.193 0.000 0.889 46 V CB 1.676 33.558 31.823 0.098 0.000 0.988 46 V HN 0.612 nan 8.190 nan 0.000 0.440 47 V N 4.782 124.840 119.914 0.240 0.000 2.888 47 V HA 0.573 4.693 4.120 0.001 0.000 0.309 47 V C -1.651 174.504 176.094 0.101 0.000 1.114 47 V CA -0.551 61.920 62.300 0.285 0.000 0.940 47 V CB 2.323 34.314 31.823 0.280 0.000 1.021 47 V HN 0.752 nan 8.190 nan 0.000 0.426 48 Y N 5.232 125.612 120.300 0.134 0.000 2.316 48 Y HA 0.484 5.034 4.550 0.001 0.000 0.331 48 Y C -0.254 175.522 175.900 -0.207 0.000 1.083 48 Y CA 0.081 58.161 58.100 -0.034 0.000 1.206 48 Y CB 1.457 39.840 38.460 -0.128 0.000 1.195 48 Y HN 0.638 nan 8.280 nan 0.000 0.497 49 F N 5.145 125.008 119.950 -0.146 0.000 2.426 49 F HA 0.560 5.087 4.527 0.001 0.000 0.348 49 F C -0.675 174.850 175.800 -0.459 0.000 1.124 49 F CA -1.263 56.611 58.000 -0.210 0.000 1.008 49 F CB 0.610 39.595 39.000 -0.025 0.000 1.139 49 F HN 0.231 nan 8.300 nan 0.000 0.452 50 V N 4.252 123.433 119.914 -1.221 0.000 2.509 50 V HA 0.292 4.412 4.120 0.001 0.000 0.284 50 V C 0.737 176.144 176.094 -1.145 0.000 1.047 50 V CA -0.537 60.904 62.300 -1.432 0.000 0.952 50 V CB 1.235 31.681 31.823 -2.295 0.000 0.988 50 V HN 0.869 nan 8.190 nan 0.000 0.469 51 N N 3.947 122.231 118.700 -0.693 0.000 2.453 51 N HA -0.146 4.595 4.740 0.001 0.000 0.183 51 N C 1.090 176.598 175.510 -0.004 0.000 1.041 51 N CA 1.656 54.590 53.050 -0.193 0.000 0.900 51 N CB -0.637 37.783 38.487 -0.113 0.000 0.961 51 N HN 0.993 nan 8.380 nan 0.000 0.443 52 W N -1.436 119.822 121.300 -0.070 0.000 3.256 52 W HA 0.633 5.293 4.660 0.001 0.000 0.269 52 W C 1.489 177.955 176.519 -0.088 0.000 1.310 52 W CA -0.260 57.135 57.345 0.082 0.000 1.673 52 W CB -0.293 29.269 29.460 0.170 0.000 1.115 52 W HN 0.095 nan 8.180 nan 0.000 0.686 53 A N 2.181 124.689 122.820 -0.520 0.000 2.121 53 A HA -0.092 4.228 4.320 0.001 0.000 0.218 53 A C 1.897 179.330 177.584 -0.253 0.000 1.154 53 A CA 1.400 53.126 52.037 -0.519 0.000 0.679 53 A CB -0.998 17.523 19.000 -0.799 0.000 0.795 53 A HN 0.688 nan 8.150 nan 0.000 0.458 54 I N -4.580 115.855 120.570 -0.226 0.000 3.176 54 I HA -0.018 4.153 4.170 0.001 0.000 0.275 54 I C 1.584 177.578 176.117 -0.206 0.000 1.298 54 I CA 0.539 61.730 61.300 -0.182 0.000 1.445 54 I CB -0.325 37.545 38.000 -0.217 0.000 1.075 54 I HN 0.214 nan 8.210 nan 0.000 0.482 55 Y N 2.000 122.334 120.300 0.056 0.000 3.173 55 Y HA 0.398 4.949 4.550 0.001 0.000 0.210 55 Y C 2.623 178.515 175.900 -0.013 0.000 0.894 55 Y CA 0.945 59.084 58.100 0.066 0.000 0.986 55 Y CB -1.308 37.212 38.460 0.100 0.000 1.094 55 Y HN -0.093 nan 8.280 nan 0.000 0.463 56 G N -0.082 108.792 108.800 0.124 0.000 2.450 56 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 56 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 56 G C 1.520 176.260 174.900 -0.267 0.000 1.130 56 G CA 0.743 45.851 45.100 0.013 0.000 0.760 56 G HN 0.304 nan 8.290 nan 0.000 0.557 57 R N -0.405 119.718 120.500 -0.629 0.000 2.235 57 R HA 0.008 4.348 4.340 0.001 0.000 0.213 57 R C 1.004 177.241 176.300 -0.105 0.000 1.059 57 R CA 0.411 56.169 56.100 -0.569 0.000 0.997 57 R CB -0.187 29.691 30.300 -0.703 0.000 0.884 57 R HN 0.315 nan 8.270 nan 0.000 0.462 58 N N 1.103 119.783 118.700 -0.033 0.000 2.699 58 N HA -0.259 4.481 4.740 0.001 0.000 0.256 58 N C -1.520 174.048 175.510 0.097 0.000 0.993 58 N CA 0.790 53.874 53.050 0.058 0.000 0.759 58 N CB -1.157 37.388 38.487 0.096 0.000 0.906 58 N HN 0.446 nan 8.380 nan 0.000 0.541 59 H N 0.168 119.205 119.070 -0.055 0.000 2.658 59 H HA 0.632 5.189 4.556 0.001 0.000 0.337 59 H C -0.633 174.755 175.328 0.100 0.000 1.009 59 H CA -0.700 55.333 56.048 -0.024 0.000 1.231 59 H CB 0.670 30.348 29.762 -0.142 0.000 1.508 59 H HN 0.378 nan 8.280 nan 0.000 0.517 60 N N 4.935 123.490 118.700 -0.241 0.000 2.402 60 N HA 0.247 4.988 4.740 0.001 0.000 0.294 60 N C -2.130 173.149 175.510 -0.385 0.000 1.203 60 N CA -1.890 51.063 53.050 -0.162 0.000 0.838 60 N CB 1.919 40.260 38.487 -0.244 0.000 1.306 60 N HN 0.362 nan 8.380 nan 0.000 0.510 61 P HA -0.185 nan 4.420 nan 0.000 0.216 61 P C 0.587 177.624 177.300 -0.439 0.000 1.150 61 P CA 1.431 64.095 63.100 -0.726 0.000 0.843 61 P CB 0.207 31.427 31.700 -0.799 0.000 0.787 62 Q N -0.678 118.866 119.800 -0.426 0.000 2.297 62 Q HA -0.162 4.178 4.340 0.001 0.000 0.208 62 Q C 1.363 177.236 176.000 -0.212 0.000 0.981 62 Q CA 1.301 56.921 55.803 -0.306 0.000 0.876 62 Q CB -0.836 27.713 28.738 -0.315 0.000 0.921 62 Q HN 0.364 nan 8.270 nan 0.000 0.446 63 D N -0.487 119.778 120.400 -0.225 0.000 2.348 63 D HA 0.029 4.669 4.640 0.001 0.000 0.211 63 D C 0.061 176.345 176.300 -0.025 0.000 0.998 63 D CA 0.157 54.089 54.000 -0.114 0.000 0.873 63 D CB 0.167 40.905 40.800 -0.103 0.000 0.925 63 D HN 0.262 nan 8.370 nan 0.000 0.524 64 L N 2.665 123.853 121.223 -0.057 0.000 2.485 64 L HA 0.081 4.421 4.340 0.001 0.000 0.275 64 L C -1.641 175.230 176.870 0.001 0.000 1.207 64 L CA -1.078 53.773 54.840 0.019 0.000 0.855 64 L CB 0.129 42.179 42.059 -0.014 0.000 1.114 64 L HN -0.173 nan 8.230 nan 0.000 0.485 65 P HA 0.017 nan 4.420 nan 0.000 0.231 65 P C 0.957 178.271 177.300 0.023 0.000 1.811 65 P CA -0.223 62.883 63.100 0.011 0.000 1.051 65 P CB 0.236 31.934 31.700 -0.002 0.000 1.951 66 V N 0.706 120.623 119.914 0.005 0.000 2.469 66 V HA -0.247 3.873 4.120 0.001 0.000 0.251 66 V C 1.751 177.875 176.094 0.049 0.000 1.064 66 V CA 1.519 63.824 62.300 0.009 0.000 1.066 66 V CB -1.438 30.368 31.823 -0.029 0.000 0.667 66 V HN 0.205 nan 8.190 nan 0.000 0.461 67 E N 0.351 120.585 120.200 0.058 0.000 2.358 67 E HA 0.011 4.361 4.350 0.001 0.000 0.195 67 E C 1.917 178.636 176.600 0.200 0.000 1.010 67 E CA 0.538 56.994 56.400 0.093 0.000 0.856 67 E CB -0.110 29.618 29.700 0.048 0.000 0.795 67 E HN 0.615 nan 8.360 nan 0.000 0.504 68 R N 0.287 120.911 120.500 0.206 0.000 2.507 68 R HA 0.286 4.626 4.340 0.001 0.000 0.298 68 R C -0.207 176.298 176.300 0.342 0.000 0.999 68 R CA -0.015 56.295 56.100 0.350 0.000 1.082 68 R CB 0.438 30.849 30.300 0.185 0.000 1.246 68 R HN 0.027 nan 8.270 nan 0.000 0.553 69 L N -1.187 120.148 121.223 0.186 0.000 2.333 69 L HA 0.396 4.736 4.340 0.001 0.000 0.263 69 L C 1.100 177.899 176.870 -0.118 0.000 1.014 69 L CA -0.521 54.317 54.840 -0.003 0.000 0.820 69 L CB 2.316 44.405 42.059 0.050 0.000 1.352 69 L HN -0.023 nan 8.230 nan 0.000 0.421 70 T N -4.290 110.147 114.554 -0.196 0.000 2.964 70 T HA 0.270 4.620 4.350 0.001 0.000 0.249 70 T C 0.141 174.657 174.700 -0.307 0.000 1.000 70 T CA 0.127 62.093 62.100 -0.224 0.000 0.992 70 T CB 0.098 68.835 68.868 -0.219 0.000 1.087 70 T HN 0.545 nan 8.240 nan 0.000 0.489 71 H N -0.232 118.831 119.070 -0.010 0.000 2.865 71 H HA 0.733 5.290 4.556 0.001 0.000 0.362 71 H C -1.521 173.838 175.328 0.052 0.000 1.114 71 H CA -0.706 55.377 56.048 0.059 0.000 1.208 71 H CB 2.225 32.075 29.762 0.148 0.000 1.727 71 H HN 0.049 nan 8.280 nan 0.000 0.534 72 V N 4.199 124.204 119.914 0.151 0.000 2.448 72 V HA 0.312 4.433 4.120 0.001 0.000 0.295 72 V C -0.493 175.648 176.094 0.079 0.000 1.025 72 V CA -0.705 61.655 62.300 0.100 0.000 0.859 72 V CB 1.528 33.389 31.823 0.064 0.000 0.988 72 V HN 0.537 nan 8.190 nan 0.000 0.431 73 L N 5.070 126.276 121.223 -0.028 0.000 2.280 73 L HA 0.465 4.805 4.340 0.001 0.000 0.287 73 L C -0.911 175.996 176.870 0.061 0.000 1.023 73 L CA -0.676 54.107 54.840 -0.095 0.000 0.819 73 L CB 1.047 42.790 42.059 -0.526 0.000 1.212 73 L HN 0.600 nan 8.230 nan 0.000 0.420 74 Y N 3.475 123.759 120.300 -0.026 0.000 2.452 74 Y HA 0.504 5.055 4.550 0.001 0.000 0.348 74 Y C 0.190 176.080 175.900 -0.017 0.000 0.985 74 Y CA -0.653 57.462 58.100 0.025 0.000 1.214 74 Y CB 0.951 39.442 38.460 0.051 0.000 1.136 74 Y HN 0.621 nan 8.280 nan 0.000 0.523 75 A N 6.342 128.892 122.820 -0.450 0.000 2.324 75 A HA 0.775 5.096 4.320 0.001 0.000 0.330 75 A C -1.710 175.582 177.584 -0.486 0.000 1.165 75 A CA -0.394 51.243 52.037 -0.667 0.000 0.813 75 A CB 0.436 18.633 19.000 -1.339 0.000 1.197 75 A HN 0.629 nan 8.150 nan 0.000 0.484 76 F N 0.276 120.292 119.950 0.110 0.000 2.588 76 F HA 0.681 5.208 4.527 0.001 0.000 0.314 76 F C 0.562 176.411 175.800 0.081 0.000 1.069 76 F CA -0.381 57.703 58.000 0.140 0.000 0.931 76 F CB 2.251 41.375 39.000 0.207 0.000 1.260 76 F HN 0.762 nan 8.300 nan 0.000 0.465 77 A N 1.810 124.755 122.820 0.209 0.000 2.282 77 A HA 0.647 4.968 4.320 0.001 0.000 0.319 77 A C -0.559 176.839 177.584 -0.310 0.000 1.121 77 A CA -0.424 51.560 52.037 -0.089 0.000 0.836 77 A CB 0.813 19.745 19.000 -0.112 0.000 1.146 77 A HN 0.705 nan 8.150 nan 0.000 0.494 78 N N -0.884 117.321 118.700 -0.825 0.000 2.518 78 N HA 0.594 5.335 4.740 0.001 0.000 0.284 78 N C -1.506 173.530 175.510 -0.790 0.000 1.230 78 N CA -0.412 51.948 53.050 -1.150 0.000 0.941 78 N CB 1.776 39.187 38.487 -1.795 0.000 1.219 78 N HN 0.651 nan 8.380 nan 0.000 0.560 79 V N 1.086 120.645 119.914 -0.592 0.000 2.623 79 V HA 0.497 4.618 4.120 0.001 0.000 0.304 79 V C -0.858 175.139 176.094 -0.163 0.000 1.054 79 V CA -0.800 61.307 62.300 -0.322 0.000 0.882 79 V CB 1.251 32.861 31.823 -0.355 0.000 1.002 79 V HN 0.648 nan 8.190 nan 0.000 0.424 80 R N 7.899 128.402 120.500 0.005 0.000 2.401 80 R HA 0.262 4.602 4.340 0.001 0.000 0.299 80 R C -1.603 174.656 176.300 -0.068 0.000 1.064 80 R CA -1.166 54.923 56.100 -0.018 0.000 1.000 80 R CB 1.042 31.317 30.300 -0.042 0.000 0.973 80 R HN 0.621 nan 8.270 nan 0.000 0.438 81 P HA -0.212 nan 4.420 nan 0.000 0.217 81 P C 0.620 177.889 177.300 -0.052 0.000 1.150 81 P CA 1.385 64.433 63.100 -0.086 0.000 0.832 81 P CB 0.269 31.918 31.700 -0.084 0.000 0.787 82 E N 0.293 120.467 120.200 -0.043 0.000 2.216 82 E HA -0.076 4.274 4.350 0.001 0.000 0.192 82 E C 1.474 178.061 176.600 -0.022 0.000 0.988 82 E CA 1.805 58.187 56.400 -0.031 0.000 0.834 82 E CB -1.330 28.350 29.700 -0.034 0.000 0.772 82 E HN 0.370 nan 8.360 nan 0.000 0.479 83 T N -4.557 109.983 114.554 -0.024 0.000 2.958 83 T HA 0.431 4.781 4.350 0.001 0.000 0.256 83 T C 1.524 176.234 174.700 0.016 0.000 0.983 83 T CA 0.633 62.726 62.100 -0.011 0.000 0.924 83 T CB 0.519 69.370 68.868 -0.028 0.000 1.136 83 T HN 0.320 nan 8.240 nan 0.000 0.506 84 G N 1.776 110.590 108.800 0.023 0.000 2.179 84 G HA2 -0.281 3.680 3.960 0.001 0.000 0.260 84 G HA3 -0.281 3.680 3.960 0.001 0.000 0.260 84 G C -0.126 174.812 174.900 0.064 0.000 0.977 84 G CA 0.295 45.454 45.100 0.098 0.000 0.641 84 G HN 0.940 nan 8.290 nan 0.000 0.533 85 E N 0.649 120.847 120.200 -0.003 0.000 2.417 85 E HA 0.357 4.708 4.350 0.001 0.000 0.261 85 E C 0.186 176.754 176.600 -0.054 0.000 1.000 85 E CA -0.319 56.057 56.400 -0.040 0.000 0.919 85 E CB 0.581 30.251 29.700 -0.051 0.000 0.955 85 E HN 0.161 nan 8.360 nan 0.000 0.455 86 V N 6.531 126.334 119.914 -0.184 0.000 2.439 86 V HA 0.293 4.413 4.120 0.001 0.000 0.282 86 V C -0.664 175.409 176.094 -0.035 0.000 1.039 86 V CA -0.315 61.819 62.300 -0.276 0.000 0.913 86 V CB 0.227 31.698 31.823 -0.588 0.000 0.983 86 V HN 0.601 nan 8.190 nan 0.000 0.460 87 Y N 3.268 123.439 120.300 -0.214 0.000 2.562 87 Y HA 0.771 5.322 4.550 0.001 0.000 0.345 87 Y C -0.702 175.145 175.900 -0.089 0.000 1.045 87 Y CA -2.046 55.977 58.100 -0.129 0.000 1.028 87 Y CB 1.155 39.544 38.460 -0.118 0.000 1.297 87 Y HN 0.364 nan 8.280 nan 0.000 0.463 88 M N 2.123 121.762 119.600 0.066 0.000 2.243 88 M HA 0.193 4.673 4.480 0.001 0.000 0.341 88 M C 0.858 177.186 176.300 0.047 0.000 1.130 88 M CA 0.488 55.826 55.300 0.064 0.000 1.162 88 M CB 0.793 33.493 32.600 0.168 0.000 1.497 88 M HN 0.989 nan 8.290 nan 0.000 0.456 89 T N -3.328 111.255 114.554 0.048 0.000 3.054 89 T HA 0.168 4.518 4.350 0.001 0.000 0.255 89 T C -0.022 174.786 174.700 0.180 0.000 1.035 89 T CA -0.177 61.963 62.100 0.067 0.000 0.941 89 T CB 0.178 69.074 68.868 0.047 0.000 1.026 89 T HN 0.588 nan 8.240 nan 0.000 0.533 90 D N 1.342 121.876 120.400 0.224 0.000 2.319 90 D HA 0.229 4.870 4.640 0.001 0.000 0.237 90 D C 1.127 177.593 176.300 0.276 0.000 1.353 90 D CA 0.014 54.181 54.000 0.279 0.000 0.992 90 D CB 1.600 42.609 40.800 0.349 0.000 1.368 90 D HN 0.137 nan 8.370 nan 0.000 0.564 91 S N 3.136 118.991 115.700 0.258 0.000 2.382 91 S HA -0.145 4.326 4.470 0.001 0.000 0.228 91 S C 1.957 176.726 174.600 0.282 0.000 1.027 91 S CA 0.297 58.638 58.200 0.236 0.000 0.991 91 S CB -0.555 62.771 63.200 0.211 0.000 0.823 91 S HN 0.730 nan 8.310 nan 0.000 0.469 92 W N 2.507 123.899 121.300 0.154 0.000 2.353 92 W HA -0.122 4.538 4.660 0.001 0.000 0.319 92 W C 2.502 179.097 176.519 0.127 0.000 1.207 92 W CA 1.497 58.929 57.345 0.145 0.000 1.291 92 W CB -0.610 28.958 29.460 0.181 0.000 1.159 92 W HN 0.455 nan 8.180 nan 0.000 0.478 93 A N 0.720 123.619 122.820 0.132 0.000 1.898 93 A HA -0.208 4.113 4.320 0.001 0.000 0.216 93 A C 1.650 179.266 177.584 0.053 0.000 1.181 93 A CA 2.018 54.037 52.037 -0.029 0.000 0.620 93 A CB -0.995 18.079 19.000 0.124 0.000 0.819 93 A HN 0.291 nan 8.150 nan 0.000 0.442 94 D N -0.146 120.349 120.400 0.158 0.000 2.084 94 D HA -0.079 4.562 4.640 0.001 0.000 0.196 94 D C 1.753 178.048 176.300 -0.009 0.000 0.985 94 D CA 2.003 56.101 54.000 0.163 0.000 0.826 94 D CB -0.186 40.746 40.800 0.220 0.000 0.978 94 D HN 0.706 nan 8.370 nan 0.000 0.456 95 I N -3.479 117.082 120.570 -0.016 0.000 4.557 95 I HA 0.294 4.465 4.170 0.001 0.000 0.333 95 I C 1.046 177.160 176.117 -0.004 0.000 1.332 95 I CA -0.101 61.146 61.300 -0.089 0.000 1.240 95 I CB 0.479 38.385 38.000 -0.157 0.000 1.312 95 I HN -0.250 nan 8.210 nan 0.000 0.457 96 E N 1.994 122.203 120.200 0.015 0.000 2.244 96 E HA 0.137 4.488 4.350 0.001 0.000 0.196 96 E C 0.581 177.074 176.600 -0.178 0.000 0.939 96 E CA -0.230 56.227 56.400 0.095 0.000 0.884 96 E CB 0.433 30.299 29.700 0.278 0.000 0.850 96 E HN 0.262 nan 8.360 nan 0.000 0.481 97 K N 2.018 121.948 120.400 -0.782 0.000 2.511 97 K HA -0.093 4.227 4.320 0.001 0.000 0.280 97 K C -0.492 175.699 176.600 -0.682 0.000 1.008 97 K CA 0.188 55.658 56.287 -1.361 0.000 1.050 97 K CB 0.263 31.779 32.500 -1.639 0.000 0.889 97 K HN 0.034 nan 8.250 nan 0.000 0.484 98 H N 3.071 121.753 119.070 -0.646 0.000 2.527 98 H HA 0.226 4.782 4.556 0.001 0.000 0.321 98 H C -1.496 173.507 175.328 -0.542 0.000 1.087 98 H CA -0.323 55.418 56.048 -0.512 0.000 1.337 98 H CB 0.439 29.923 29.762 -0.464 0.000 1.440 98 H HN 0.430 nan 8.280 nan 0.000 0.490 99 Y N 3.705 123.486 120.300 -0.865 0.000 2.587 99 Y HA 0.329 4.879 4.550 0.001 0.000 0.337 99 Y C -2.095 173.269 175.900 -0.894 0.000 1.065 99 Y CA -2.865 54.815 58.100 -0.701 0.000 1.126 99 Y CB 1.378 39.611 38.460 -0.378 0.000 1.279 99 Y HN 0.722 nan 8.280 nan 0.000 0.489 100 P HA 0.095 nan 4.420 nan 0.000 0.262 100 P C 0.463 177.674 177.300 -0.149 0.000 1.182 100 P CA 2.056 65.039 63.100 -0.196 0.000 0.761 100 P CB 0.370 32.025 31.700 -0.076 0.000 0.795 101 G N 1.840 110.587 108.800 -0.089 0.000 2.194 101 G HA2 -0.167 3.793 3.960 0.001 0.000 0.236 101 G HA3 -0.167 3.793 3.960 0.001 0.000 0.236 101 G C -0.222 174.647 174.900 -0.051 0.000 0.987 101 G CA -0.397 44.669 45.100 -0.056 0.000 0.635 101 G HN 0.497 nan 8.290 nan 0.000 0.520 102 D N 0.808 121.145 120.400 -0.104 0.000 2.225 102 D HA 0.614 5.254 4.640 0.001 0.000 0.248 102 D C -0.003 176.153 176.300 -0.240 0.000 1.096 102 D CA 0.627 54.550 54.000 -0.130 0.000 0.863 102 D CB 1.671 42.310 40.800 -0.269 0.000 1.156 102 D HN 0.242 nan 8.370 nan 0.000 0.450 103 S N 1.832 117.384 115.700 -0.246 0.000 2.541 103 S HA 0.254 4.724 4.470 0.001 0.000 0.280 103 S C -0.021 174.510 174.600 -0.116 0.000 1.112 103 S CA -0.870 57.167 58.200 -0.272 0.000 0.925 103 S CB 0.536 63.690 63.200 -0.077 0.000 1.067 103 S HN 0.583 nan 8.310 nan 0.000 0.479 104 W N 2.376 123.636 121.300 -0.067 0.000 2.825 104 W HA 0.002 4.663 4.660 0.001 0.000 0.243 104 W C 2.376 178.911 176.519 0.027 0.000 1.293 104 W CA 0.253 57.584 57.345 -0.023 0.000 1.403 104 W CB 0.052 29.486 29.460 -0.044 0.000 1.134 104 W HN 0.886 nan 8.180 nan 0.000 0.666 105 S N -0.716 115.114 115.700 0.217 0.000 2.469 105 S HA -0.127 4.344 4.470 0.001 0.000 0.238 105 S C 0.410 175.100 174.600 0.150 0.000 0.998 105 S CA 0.575 58.864 58.200 0.148 0.000 0.957 105 S CB -0.449 62.804 63.200 0.089 0.000 0.764 105 S HN 0.007 nan 8.310 nan 0.000 0.514 106 D N 3.555 124.076 120.400 0.201 0.000 2.450 106 D HA 0.200 4.840 4.640 0.001 0.000 0.247 106 D C 0.769 177.169 176.300 0.166 0.000 1.162 106 D CA 0.552 54.662 54.000 0.183 0.000 0.879 106 D CB 1.192 42.144 40.800 0.253 0.000 1.163 106 D HN 0.558 nan 8.370 nan 0.000 0.472 107 T N -0.788 113.830 114.554 0.106 0.000 2.824 107 T HA 0.580 4.930 4.350 0.001 0.000 0.277 107 T C 0.962 175.706 174.700 0.073 0.000 0.975 107 T CA -0.041 62.108 62.100 0.081 0.000 0.966 107 T CB 1.466 70.366 68.868 0.053 0.000 1.054 107 T HN 0.597 nan 8.240 nan 0.000 0.533 108 G N 1.427 110.258 108.800 0.052 0.000 2.539 108 G HA2 -0.212 3.749 3.960 0.001 0.000 0.256 108 G HA3 -0.212 3.749 3.960 0.001 0.000 0.256 108 G C -0.356 174.579 174.900 0.058 0.000 1.233 108 G CA 0.051 45.174 45.100 0.038 0.000 0.936 108 G HN 1.152 nan 8.290 nan 0.000 0.571 109 N N 1.773 120.505 118.700 0.053 0.000 2.444 109 N HA 0.459 5.200 4.740 0.001 0.000 0.262 109 N C -0.678 174.942 175.510 0.183 0.000 0.974 109 N CA -0.512 52.596 53.050 0.096 0.000 0.933 109 N CB 0.339 38.833 38.487 0.011 0.000 1.137 109 N HN 0.587 nan 8.380 nan 0.000 0.498 110 N N 1.483 120.294 118.700 0.186 0.000 2.292 110 N HA 0.340 5.080 4.740 0.001 0.000 0.303 110 N C -1.438 173.847 175.510 -0.376 0.000 1.140 110 N CA -0.537 52.490 53.050 -0.038 0.000 0.788 110 N CB 2.646 41.064 38.487 -0.116 0.000 1.361 110 N HN 0.214 nan 8.380 nan 0.000 0.489 111 V N 2.319 121.761 119.914 -0.787 0.000 2.435 111 V HA 0.476 4.597 4.120 0.001 0.000 0.290 111 V C -1.112 174.399 176.094 -0.972 0.000 1.030 111 V CA -0.051 61.673 62.300 -0.960 0.000 0.881 111 V CB 0.361 31.440 31.823 -1.240 0.000 0.983 111 V HN 0.633 nan 8.190 nan 0.000 0.445 112 Y N 4.338 124.512 120.300 -0.210 0.000 3.304 112 Y HA 0.797 5.347 4.550 0.001 0.000 0.302 112 Y C 1.398 177.196 175.900 -0.171 0.000 1.660 112 Y CA 0.306 58.316 58.100 -0.150 0.000 0.779 112 Y CB -0.180 38.229 38.460 -0.085 0.000 1.242 112 Y HN 0.911 nan 8.280 nan 0.000 0.741 113 G N 0.170 108.996 108.800 0.044 0.000 2.598 113 G HA2 -0.297 3.664 3.960 0.001 0.000 0.269 113 G HA3 -0.297 3.664 3.960 0.001 0.000 0.269 113 G C 0.806 175.726 174.900 0.034 0.000 1.289 113 G CA -0.084 44.990 45.100 -0.044 0.000 0.926 113 G HN 0.793 nan 8.290 nan 0.000 0.567 114 C N -0.042 119.246 119.300 -0.021 0.000 2.435 114 C HA 0.006 4.467 4.460 0.001 0.000 0.279 114 C C 3.014 177.787 174.990 -0.362 0.000 1.321 114 C CA 1.094 60.009 59.018 -0.172 0.000 1.752 114 C CB -1.381 26.333 27.740 -0.043 0.000 1.959 114 C HN 0.518 nan 8.230 nan 0.000 0.500 115 I N 1.705 122.056 120.570 -0.366 0.000 2.163 115 I HA -0.208 3.963 4.170 0.001 0.000 0.243 115 I C 2.557 178.449 176.117 -0.375 0.000 1.085 115 I CA 1.778 62.805 61.300 -0.455 0.000 1.347 115 I CB -1.270 36.462 38.000 -0.447 0.000 1.044 115 I HN 0.477 nan 8.210 nan 0.000 0.408 116 K N 0.514 120.731 120.400 -0.305 0.000 2.057 116 K HA -0.198 4.122 4.320 0.001 0.000 0.206 116 K C 2.071 178.561 176.600 -0.184 0.000 1.050 116 K CA 1.186 57.328 56.287 -0.240 0.000 0.935 116 K CB 0.047 32.427 32.500 -0.200 0.000 0.715 116 K HN 0.219 nan 8.250 nan 0.000 0.439 117 Q N 0.778 120.430 119.800 -0.246 0.000 2.124 117 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 117 Q C 2.257 178.075 176.000 -0.303 0.000 0.977 117 Q CA 1.259 56.874 55.803 -0.313 0.000 0.850 117 Q CB -0.232 28.210 28.738 -0.494 0.000 0.901 117 Q HN 0.405 nan 8.270 nan 0.000 0.429 118 L N -0.848 120.175 121.223 -0.333 0.000 2.056 118 L HA -0.182 4.159 4.340 0.001 0.000 0.207 118 L C 2.381 179.122 176.870 -0.216 0.000 1.078 118 L CA 1.168 55.824 54.840 -0.306 0.000 0.749 118 L CB -0.552 41.298 42.059 -0.349 0.000 0.901 118 L HN 0.152 nan 8.230 nan 0.000 0.433 119 Y N 0.571 120.691 120.300 -0.300 0.000 2.181 119 Y HA -0.245 4.305 4.550 0.001 0.000 0.288 119 Y C 2.334 178.132 175.900 -0.170 0.000 1.146 119 Y CA 1.464 59.420 58.100 -0.240 0.000 1.164 119 Y CB -0.087 38.208 38.460 -0.276 0.000 0.982 119 Y HN 0.007 nan 8.280 nan 0.000 0.515 120 L N -0.504 120.679 121.223 -0.066 0.000 2.083 120 L HA -0.270 4.071 4.340 0.001 0.000 0.209 120 L C 2.372 179.134 176.870 -0.181 0.000 1.083 120 L CA 1.237 56.014 54.840 -0.105 0.000 0.752 120 L CB -0.641 41.364 42.059 -0.090 0.000 0.899 120 L HN 0.316 nan 8.230 nan 0.000 0.433 121 L N -0.443 120.661 121.223 -0.198 0.000 2.083 121 L HA -0.224 4.117 4.340 0.001 0.000 0.209 121 L C 2.591 179.350 176.870 -0.185 0.000 1.083 121 L CA 1.334 56.068 54.840 -0.177 0.000 0.752 121 L CB -0.507 41.445 42.059 -0.179 0.000 0.899 121 L HN 0.232 nan 8.230 nan 0.000 0.433 122 K N 0.282 120.531 120.400 -0.252 0.000 2.097 122 K HA -0.176 4.144 4.320 0.001 0.000 0.206 122 K C 2.126 178.565 176.600 -0.268 0.000 1.049 122 K CA 1.263 57.392 56.287 -0.263 0.000 0.933 122 K CB -0.036 32.251 32.500 -0.354 0.000 0.717 122 K HN 0.282 nan 8.250 nan 0.000 0.442 123 K N 0.678 120.880 120.400 -0.331 0.000 2.097 123 K HA -0.159 4.161 4.320 0.001 0.000 0.205 123 K C 2.099 178.623 176.600 -0.128 0.000 1.050 123 K CA 1.316 57.469 56.287 -0.223 0.000 0.938 123 K CB 0.035 32.430 32.500 -0.176 0.000 0.718 123 K HN 0.137 nan 8.250 nan 0.000 0.442 124 Q N 0.136 119.863 119.800 -0.120 0.000 2.331 124 Q HA 0.047 4.388 4.340 0.001 0.000 0.203 124 Q C -0.250 175.711 176.000 -0.066 0.000 0.944 124 Q CA 0.614 56.368 55.803 -0.081 0.000 0.892 124 Q CB 0.439 29.129 28.738 -0.080 0.000 0.983 124 Q HN 0.215 nan 8.270 nan 0.000 0.482 125 N N 0.370 119.025 118.700 -0.076 0.000 2.648 125 N HA 0.166 4.907 4.740 0.001 0.000 0.261 125 N C -0.327 175.151 175.510 -0.054 0.000 1.138 125 N CA -0.253 52.768 53.050 -0.049 0.000 0.804 125 N CB 1.122 39.585 38.487 -0.039 0.000 1.237 125 N HN -0.027 nan 8.380 nan 0.000 0.532 126 R N 0.607 121.081 120.500 -0.042 0.000 2.293 126 R HA -0.070 4.270 4.340 0.001 0.000 0.219 126 R C 1.025 177.309 176.300 -0.027 0.000 1.091 126 R CA 0.726 56.803 56.100 -0.039 0.000 1.004 126 R CB -0.467 29.817 30.300 -0.027 0.000 0.865 126 R HN 0.477 nan 8.270 nan 0.000 0.469 127 N N 0.226 118.916 118.700 -0.017 0.000 2.336 127 N HA -0.018 4.723 4.740 0.001 0.000 0.189 127 N C -0.639 174.834 175.510 -0.062 0.000 1.113 127 N CA -0.036 53.005 53.050 -0.015 0.000 0.858 127 N CB 0.227 38.734 38.487 0.033 0.000 0.970 127 N HN -0.033 nan 8.380 nan 0.000 0.471 128 L N 1.155 122.338 121.223 -0.066 0.000 2.255 128 L HA 0.427 4.768 4.340 0.001 0.000 0.289 128 L C -0.777 176.036 176.870 -0.095 0.000 1.046 128 L CA -0.427 54.357 54.840 -0.094 0.000 0.816 128 L CB 0.547 42.565 42.059 -0.068 0.000 1.197 128 L HN -0.162 nan 8.230 nan 0.000 0.427 129 K N 3.231 123.540 120.400 -0.152 0.000 2.130 129 K HA 0.670 4.990 4.320 0.001 0.000 0.268 129 K C -1.150 175.480 176.600 0.050 0.000 0.983 129 K CA -0.372 55.890 56.287 -0.042 0.000 0.893 129 K CB 1.903 34.367 32.500 -0.059 0.000 1.066 129 K HN 0.370 nan 8.250 nan 0.000 0.450 130 V N 4.426 124.415 119.914 0.125 0.000 2.444 130 V HA 0.421 4.542 4.120 0.001 0.000 0.294 130 V C -0.948 175.299 176.094 0.254 0.000 1.022 130 V CA -0.929 61.472 62.300 0.169 0.000 0.850 130 V CB 1.094 32.999 31.823 0.137 0.000 0.992 130 V HN 0.463 nan 8.190 nan 0.000 0.426 131 L N 4.817 126.126 121.223 0.143 0.000 2.330 131 L HA 0.627 4.967 4.340 0.001 0.000 0.271 131 L C -0.456 176.253 176.870 -0.268 0.000 1.013 131 L CA -0.569 54.267 54.840 -0.007 0.000 0.816 131 L CB 1.685 43.758 42.059 0.024 0.000 1.287 131 L HN 0.558 nan 8.230 nan 0.000 0.435 132 L N 1.013 121.869 121.223 -0.613 0.000 2.276 132 L HA 0.558 4.899 4.340 0.001 0.000 0.286 132 L C 0.083 176.861 176.870 -0.152 0.000 1.061 132 L CA 0.454 54.903 54.840 -0.652 0.000 0.807 132 L CB 1.343 42.796 42.059 -1.011 0.000 1.177 132 L HN 0.590 nan 8.230 nan 0.000 0.429 133 S N 5.773 121.504 115.700 0.051 0.000 2.457 133 S HA 0.636 5.107 4.470 0.001 0.000 0.289 133 S C -0.363 174.471 174.600 0.390 0.000 1.163 133 S CA -0.611 57.766 58.200 0.295 0.000 1.078 133 S CB 0.089 63.595 63.200 0.510 0.000 0.987 133 S HN 0.541 nan 8.310 nan 0.000 0.482 134 I N 4.970 125.758 120.570 0.365 0.000 2.354 134 I HA 0.648 4.819 4.170 0.001 0.000 0.292 134 I C 0.974 177.335 176.117 0.406 0.000 0.989 134 I CA -0.101 61.384 61.300 0.309 0.000 1.188 134 I CB 1.262 39.417 38.000 0.258 0.000 1.342 134 I HN 0.949 nan 8.210 nan 0.000 0.457 135 G N 4.134 113.039 108.800 0.175 0.000 2.541 135 G HA2 0.352 4.312 3.960 0.001 0.000 0.208 135 G HA3 0.352 4.312 3.960 0.001 0.000 0.208 135 G C -0.020 174.441 174.900 -0.733 0.000 1.191 135 G CA 0.046 45.161 45.100 0.026 0.000 1.217 135 G HN 1.556 nan 8.290 nan 0.000 0.566 136 G N -1.993 106.229 108.800 -0.964 0.000 2.603 136 G HA2 0.264 4.224 3.960 0.001 0.000 0.686 136 G HA3 0.264 4.224 3.960 0.001 0.000 0.686 136 G C 0.408 174.775 174.900 -0.888 0.000 1.286 136 G CA 0.714 44.792 45.100 -1.702 0.000 0.871 136 G HN 2.299 nan 8.290 nan 0.000 0.568 137 W N -1.126 119.872 121.300 -0.503 0.000 2.402 137 W HA 0.167 4.828 4.660 0.001 0.000 0.286 137 W C 2.046 178.368 176.519 -0.329 0.000 1.221 137 W CA 2.227 59.361 57.345 -0.351 0.000 1.257 137 W CB -0.927 28.368 29.460 -0.275 0.000 1.120 137 W HN 0.604 nan 8.180 nan 0.000 0.551 138 T N 0.676 114.590 114.554 -1.067 0.000 2.770 138 T HA -0.206 4.145 4.350 0.001 0.000 0.263 138 T C 1.278 175.666 174.700 -0.519 0.000 1.039 138 T CA 1.680 63.343 62.100 -0.729 0.000 1.142 138 T CB -0.529 67.716 68.868 -1.038 0.000 0.868 138 T HN 0.148 nan 8.240 nan 0.000 0.435 139 Y N 1.186 121.207 120.300 -0.466 0.000 2.523 139 Y HA 0.302 4.853 4.550 0.001 0.000 0.279 139 Y C 2.669 178.320 175.900 -0.416 0.000 1.139 139 Y CA -0.889 56.959 58.100 -0.421 0.000 1.296 139 Y CB -0.861 37.306 38.460 -0.490 0.000 1.045 139 Y HN 0.095 nan 8.280 nan 0.000 0.538 140 S N 0.798 116.390 115.700 -0.180 0.000 2.420 140 S HA -0.138 4.332 4.470 0.001 0.000 0.237 140 S C -0.612 173.936 174.600 -0.087 0.000 1.023 140 S CA 1.331 59.511 58.200 -0.033 0.000 0.991 140 S CB -1.020 62.209 63.200 0.048 0.000 0.792 140 S HN 0.364 nan 8.310 nan 0.000 0.488 141 P HA 0.018 nan 4.420 nan 0.000 0.228 141 P C 0.711 177.926 177.300 -0.142 0.000 1.151 141 P CA 0.768 63.829 63.100 -0.065 0.000 0.770 141 P CB -0.069 31.607 31.700 -0.040 0.000 0.786 142 N N -1.845 116.696 118.700 -0.266 0.000 2.422 142 N HA 0.033 4.774 4.740 0.001 0.000 0.181 142 N C 1.205 176.450 175.510 -0.443 0.000 1.080 142 N CA 0.566 53.422 53.050 -0.323 0.000 0.893 142 N CB -0.572 37.703 38.487 -0.354 0.000 0.973 142 N HN 0.172 nan 8.380 nan 0.000 0.456 143 F N 1.842 121.426 119.950 -0.609 0.000 2.113 143 F HA -0.032 4.496 4.527 0.001 0.000 0.297 143 F C 2.444 177.736 175.800 -0.847 0.000 1.103 143 F CA 0.940 58.307 58.000 -1.054 0.000 1.248 143 F CB -0.811 36.750 39.000 -2.397 0.000 0.999 143 F HN -0.005 nan 8.300 nan 0.000 0.475 144 A N 0.783 123.404 122.820 -0.331 0.000 1.873 144 A HA -0.192 4.129 4.320 0.001 0.000 0.218 144 A C -0.014 177.561 177.584 -0.015 0.000 1.193 144 A CA 2.158 54.206 52.037 0.017 0.000 0.629 144 A CB -2.222 16.876 19.000 0.163 0.000 0.826 144 A HN 0.267 nan 8.150 nan 0.000 0.447 145 P HA -0.098 nan 4.420 nan 0.000 0.216 145 P C 1.654 178.930 177.300 -0.040 0.000 1.153 145 P CA 1.926 65.007 63.100 -0.031 0.000 0.844 145 P CB -0.246 31.430 31.700 -0.040 0.000 0.787 146 A N 0.784 123.554 122.820 -0.084 0.000 1.908 146 A HA -0.066 4.255 4.320 0.001 0.000 0.218 146 A C 2.396 179.965 177.584 -0.025 0.000 1.181 146 A CA 2.247 54.255 52.037 -0.048 0.000 0.627 146 A CB -1.526 17.439 19.000 -0.057 0.000 0.818 146 A HN 0.250 nan 8.150 nan 0.000 0.445 147 A N 0.013 122.795 122.820 -0.062 0.000 2.208 147 A HA 0.182 4.503 4.320 0.001 0.000 0.209 147 A C 2.172 179.785 177.584 0.048 0.000 1.161 147 A CA 1.315 53.344 52.037 -0.013 0.000 0.782 147 A CB -0.704 18.300 19.000 0.007 0.000 0.816 147 A HN 0.910 nan 8.150 nan 0.000 0.477 148 S N -0.163 115.563 115.700 0.042 0.000 2.447 148 S HA -0.023 4.447 4.470 0.001 0.000 0.233 148 S C 1.009 175.637 174.600 0.046 0.000 1.006 148 S CA 1.109 59.341 58.200 0.054 0.000 0.957 148 S CB -0.809 62.417 63.200 0.045 0.000 0.773 148 S HN 0.799 nan 8.310 nan 0.000 0.507 149 T N -2.035 112.542 114.554 0.039 0.000 2.916 149 T HA 0.495 4.846 4.350 0.001 0.000 0.292 149 T C 0.204 174.930 174.700 0.043 0.000 1.055 149 T CA -0.313 61.810 62.100 0.038 0.000 1.009 149 T CB 1.765 70.652 68.868 0.031 0.000 1.118 149 T HN -0.021 nan 8.240 nan 0.000 0.497 150 D N 1.300 121.725 120.400 0.042 0.000 2.117 150 D HA -0.050 4.590 4.640 0.001 0.000 0.197 150 D C 2.213 178.542 176.300 0.049 0.000 0.987 150 D CA 1.805 55.833 54.000 0.046 0.000 0.829 150 D CB -0.344 40.481 40.800 0.042 0.000 0.961 150 D HN 0.727 nan 8.370 nan 0.000 0.460 151 A N 0.062 122.907 122.820 0.042 0.000 1.877 151 A HA 0.035 4.356 4.320 0.001 0.000 0.216 151 A C 2.393 180.009 177.584 0.054 0.000 1.186 151 A CA 1.963 54.026 52.037 0.043 0.000 0.620 151 A CB -1.402 17.617 19.000 0.031 0.000 0.822 151 A HN 0.368 nan 8.150 nan 0.000 0.443 152 G N -0.431 108.400 108.800 0.051 0.000 2.446 152 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 152 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 152 G C 1.769 176.732 174.900 0.104 0.000 1.168 152 G CA 0.961 46.100 45.100 0.065 0.000 0.771 152 G HN 0.573 nan 8.290 nan 0.000 0.551 153 R N 0.430 120.978 120.500 0.080 0.000 2.083 153 R HA -0.035 4.306 4.340 0.001 0.000 0.237 153 R C 2.665 179.048 176.300 0.137 0.000 1.137 153 R CA 1.496 57.646 56.100 0.083 0.000 0.951 153 R CB -0.280 30.050 30.300 0.049 0.000 0.851 153 R HN 0.312 nan 8.270 nan 0.000 0.434 154 K N 0.162 120.627 120.400 0.108 0.000 2.097 154 K HA -0.124 4.196 4.320 0.001 0.000 0.205 154 K C 1.847 178.520 176.600 0.122 0.000 1.050 154 K CA 1.341 57.693 56.287 0.109 0.000 0.938 154 K CB -0.173 32.374 32.500 0.078 0.000 0.718 154 K HN 0.053 nan 8.250 nan 0.000 0.442 155 N N 0.640 119.410 118.700 0.115 0.000 2.270 155 N HA -0.141 4.599 4.740 0.001 0.000 0.181 155 N C 1.461 177.049 175.510 0.129 0.000 1.016 155 N CA 0.725 53.832 53.050 0.094 0.000 0.870 155 N CB -0.117 38.407 38.487 0.063 0.000 0.979 155 N HN 0.085 nan 8.380 nan 0.000 0.431 156 F N 1.122 121.084 119.950 0.019 0.000 2.069 156 F HA -0.069 4.458 4.527 0.001 0.000 0.298 156 F C 2.144 177.964 175.800 0.033 0.000 1.113 156 F CA 1.677 59.690 58.000 0.021 0.000 1.214 156 F CB -0.817 38.204 39.000 0.034 0.000 0.978 156 F HN 0.096 nan 8.300 nan 0.000 0.474 157 A N 0.232 123.304 122.820 0.420 0.000 1.883 157 A HA -0.255 4.066 4.320 0.001 0.000 0.217 157 A C 2.349 180.006 177.584 0.121 0.000 1.186 157 A CA 2.015 54.221 52.037 0.281 0.000 0.624 157 A CB -0.945 18.186 19.000 0.217 0.000 0.822 157 A HN 0.497 nan 8.150 nan 0.000 0.444 158 K N -0.474 119.981 120.400 0.092 0.000 2.026 158 K HA -0.160 4.161 4.320 0.001 0.000 0.208 158 K C 2.171 178.771 176.600 -0.001 0.000 1.048 158 K CA 2.080 58.395 56.287 0.046 0.000 0.929 158 K CB -0.386 32.142 32.500 0.046 0.000 0.713 158 K HN 0.631 nan 8.250 nan 0.000 0.439 159 T N -1.415 113.124 114.554 -0.026 0.000 2.821 159 T HA -0.007 4.344 4.350 0.001 0.000 0.267 159 T C 2.045 176.684 174.700 -0.103 0.000 1.046 159 T CA 0.965 63.026 62.100 -0.066 0.000 1.139 159 T CB -0.318 68.501 68.868 -0.081 0.000 0.871 159 T HN 0.255 nan 8.240 nan 0.000 0.454 160 A N 1.060 123.788 122.820 -0.154 0.000 1.930 160 A HA 0.149 4.469 4.320 0.001 0.000 0.217 160 A C 2.582 180.108 177.584 -0.096 0.000 1.175 160 A CA 1.274 53.212 52.037 -0.165 0.000 0.627 160 A CB -0.930 17.934 19.000 -0.226 0.000 0.815 160 A HN 0.406 nan 8.150 nan 0.000 0.443 161 V N 0.281 120.147 119.914 -0.080 0.000 2.515 161 V HA -0.194 3.927 4.120 0.001 0.000 0.250 161 V C 2.524 178.497 176.094 -0.201 0.000 1.058 161 V CA 2.254 64.467 62.300 -0.145 0.000 1.064 161 V CB -0.551 31.223 31.823 -0.083 0.000 0.675 161 V HN 0.621 nan 8.190 nan 0.000 0.461 162 K N 0.822 121.154 120.400 -0.114 0.000 2.057 162 K HA -0.118 4.203 4.320 0.001 0.000 0.207 162 K C 1.878 178.427 176.600 -0.085 0.000 1.049 162 K CA 1.680 57.909 56.287 -0.097 0.000 0.931 162 K CB -0.586 31.883 32.500 -0.051 0.000 0.714 162 K HN 0.413 nan 8.250 nan 0.000 0.440 163 L N 0.329 121.527 121.223 -0.041 0.000 2.046 163 L HA -0.140 4.201 4.340 0.001 0.000 0.208 163 L C 2.478 179.382 176.870 0.057 0.000 1.077 163 L CA 1.201 56.066 54.840 0.042 0.000 0.747 163 L CB -0.505 41.612 42.059 0.097 0.000 0.896 163 L HN 0.255 nan 8.230 nan 0.000 0.432 164 L N 0.124 121.356 121.223 0.014 0.000 2.046 164 L HA -0.270 4.070 4.340 0.001 0.000 0.208 164 L C 2.844 179.584 176.870 -0.215 0.000 1.077 164 L CA 1.708 56.540 54.840 -0.015 0.000 0.747 164 L CB -0.324 41.630 42.059 -0.176 0.000 0.896 164 L HN 0.402 nan 8.230 nan 0.000 0.432 165 Q N -1.344 118.260 119.800 -0.326 0.000 2.224 165 Q HA -0.211 4.129 4.340 0.001 0.000 0.203 165 Q C 1.232 177.218 176.000 -0.024 0.000 0.970 165 Q CA 1.747 57.430 55.803 -0.200 0.000 0.865 165 Q CB -0.233 28.312 28.738 -0.322 0.000 0.922 165 Q HN 0.489 nan 8.270 nan 0.000 0.445 166 D N 0.910 121.252 120.400 -0.096 0.000 2.201 166 D HA 0.056 4.696 4.640 0.001 0.000 0.209 166 D C 1.713 177.939 176.300 -0.123 0.000 0.961 166 D CA 0.797 54.766 54.000 -0.051 0.000 0.861 166 D CB 0.216 41.019 40.800 0.004 0.000 0.997 166 D HN 0.287 nan 8.370 nan 0.000 0.486 167 L N -0.577 120.447 121.223 -0.332 0.000 2.607 167 L HA 0.305 4.646 4.340 0.001 0.000 0.228 167 L C 1.073 177.313 176.870 -1.051 0.000 1.123 167 L CA 0.178 54.630 54.840 -0.647 0.000 0.890 167 L CB 0.207 41.866 42.059 -0.667 0.000 1.103 167 L HN 0.050 nan 8.230 nan 0.000 0.468 168 G N 0.121 108.216 108.800 -1.176 0.000 2.171 168 G HA2 -0.271 3.689 3.960 0.001 0.000 0.238 168 G HA3 -0.271 3.689 3.960 0.001 0.000 0.238 168 G C -0.082 174.289 174.900 -0.881 0.000 1.039 168 G CA -0.439 43.732 45.100 -1.549 0.000 0.759 168 G HN 0.108 nan 8.290 nan 0.000 0.501 169 F N 0.280 120.013 119.950 -0.362 0.000 2.371 169 F HA 0.446 4.974 4.527 0.001 0.000 0.329 169 F C 1.329 177.184 175.800 0.091 0.000 1.107 169 F CA -0.981 56.959 58.000 -0.099 0.000 1.137 169 F CB 0.764 39.701 39.000 -0.106 0.000 1.214 169 F HN 0.004 nan 8.300 nan 0.000 0.536 170 D N 0.502 121.138 120.400 0.394 0.000 2.349 170 D HA 0.285 4.926 4.640 0.001 0.000 0.214 170 D C 0.824 177.378 176.300 0.423 0.000 1.063 170 D CA 0.523 54.809 54.000 0.477 0.000 0.847 170 D CB 0.790 41.804 40.800 0.356 0.000 0.933 170 D HN 0.685 nan 8.370 nan 0.000 0.513 171 G N 0.102 109.043 108.800 0.236 0.000 2.317 171 G HA2 0.400 4.360 3.960 0.001 0.000 0.293 171 G HA3 0.400 4.360 3.960 0.001 0.000 0.293 171 G C -2.057 172.853 174.900 0.018 0.000 1.287 171 G CA -0.853 44.327 45.100 0.134 0.000 0.850 171 G HN 0.032 nan 8.290 nan 0.000 0.515 172 L N 0.144 121.367 121.223 0.001 0.000 2.401 172 L HA 0.640 4.981 4.340 0.001 0.000 0.266 172 L C -1.421 175.450 176.870 0.001 0.000 0.991 172 L CA -0.815 54.016 54.840 -0.015 0.000 0.818 172 L CB 2.542 44.622 42.059 0.035 0.000 1.321 172 L HN 0.675 nan 8.230 nan 0.000 0.413 173 D N 2.359 122.785 120.400 0.044 0.000 2.505 173 D HA 0.533 5.174 4.640 0.001 0.000 0.249 173 D C -1.115 175.312 176.300 0.212 0.000 1.082 173 D CA -0.360 53.690 54.000 0.084 0.000 0.839 173 D CB 1.423 42.291 40.800 0.114 0.000 1.317 173 D HN 0.156 nan 8.370 nan 0.000 0.497 174 I N 3.286 123.985 120.570 0.214 0.000 2.339 174 I HA 0.254 4.425 4.170 0.001 0.000 0.290 174 I C -0.332 175.935 176.117 0.251 0.000 0.994 174 I CA -0.704 60.768 61.300 0.286 0.000 1.191 174 I CB 1.143 39.327 38.000 0.307 0.000 1.343 174 I HN 0.467 nan 8.210 nan 0.000 0.458 175 D N 7.331 127.883 120.400 0.252 0.000 2.485 175 D HA 0.096 4.737 4.640 0.001 0.000 0.256 175 D C -1.110 175.207 176.300 0.027 0.000 1.141 175 D CA -0.269 53.843 54.000 0.187 0.000 0.942 175 D CB 0.464 41.427 40.800 0.271 0.000 1.003 175 D HN 0.361 nan 8.370 nan 0.000 0.507 176 W N 4.125 125.160 121.300 -0.442 0.000 2.291 176 W HA 0.385 5.046 4.660 0.001 0.000 0.312 176 W C -0.900 175.358 176.519 -0.435 0.000 1.061 176 W CA -1.007 55.878 57.345 -0.767 0.000 1.296 176 W CB 0.457 29.023 29.460 -1.490 0.000 1.223 176 W HN 0.270 nan 8.180 nan 0.000 0.421 177 E N 6.726 126.891 120.200 -0.059 0.000 2.256 177 E HA 0.275 4.625 4.350 0.001 0.000 0.243 177 E C -1.486 174.896 176.600 -0.363 0.000 0.925 177 E CA -0.397 55.485 56.400 -0.863 0.000 0.748 177 E CB 1.078 30.152 29.700 -1.044 0.000 1.206 177 E HN 0.274 nan 8.360 nan 0.000 0.428 178 Y N 0.246 120.675 120.300 0.215 0.000 2.597 178 Y HA 0.305 4.856 4.550 0.001 0.000 0.340 178 Y C -2.506 173.262 175.900 -0.220 0.000 1.097 178 Y CA -2.868 55.218 58.100 -0.022 0.000 1.037 178 Y CB 1.259 39.691 38.460 -0.045 0.000 1.305 178 Y HN 0.288 nan 8.280 nan 0.000 0.463 179 P HA 0.093 nan 4.420 nan 0.000 0.264 179 P C -0.189 177.027 177.300 -0.141 0.000 1.193 179 P CA 0.460 63.206 63.100 -0.590 0.000 0.763 179 P CB 0.659 31.912 31.700 -0.746 0.000 0.810 180 E N 1.653 121.843 120.200 -0.017 0.000 2.431 180 E HA 0.020 4.371 4.350 0.001 0.000 0.200 180 E C 0.339 176.942 176.600 0.006 0.000 0.995 180 E CA 0.251 56.668 56.400 0.027 0.000 0.915 180 E CB 0.125 29.876 29.700 0.085 0.000 0.930 180 E HN 0.570 nan 8.360 nan 0.000 0.496 181 N N -1.283 117.409 118.700 -0.012 0.000 3.039 181 N HA 0.024 4.765 4.740 0.001 0.000 0.257 181 N C -0.189 175.303 175.510 -0.029 0.000 1.497 181 N CA -0.591 52.457 53.050 -0.004 0.000 0.861 181 N CB 0.461 38.962 38.487 0.023 0.000 1.479 181 N HN -0.287 nan 8.380 nan 0.000 0.547 182 D N -1.157 119.245 120.400 0.005 0.000 2.144 182 D HA -0.164 4.476 4.640 0.001 0.000 0.199 182 D C 1.449 177.744 176.300 -0.008 0.000 0.984 182 D CA 1.460 55.471 54.000 0.019 0.000 0.834 182 D CB 0.242 41.101 40.800 0.099 0.000 0.955 182 D HN 0.562 nan 8.370 nan 0.000 0.465 183 Q N 0.308 120.120 119.800 0.021 0.000 2.084 183 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 183 Q C 2.047 178.064 176.000 0.027 0.000 0.978 183 Q CA 1.611 57.436 55.803 0.036 0.000 0.844 183 Q CB -0.212 28.558 28.738 0.053 0.000 0.898 183 Q HN 0.417 nan 8.270 nan 0.000 0.426 184 Q N -0.860 118.953 119.800 0.022 0.000 2.124 184 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 184 Q C 2.009 177.927 176.000 -0.135 0.000 0.977 184 Q CA 1.276 57.102 55.803 0.040 0.000 0.850 184 Q CB -0.243 28.531 28.738 0.060 0.000 0.901 184 Q HN 0.497 nan 8.270 nan 0.000 0.429 185 A N 1.514 124.188 122.820 -0.243 0.000 1.902 185 A HA -0.215 4.106 4.320 0.001 0.000 0.217 185 A C 1.813 179.164 177.584 -0.387 0.000 1.181 185 A CA 1.527 53.311 52.037 -0.421 0.000 0.623 185 A CB -0.475 18.118 19.000 -0.678 0.000 0.818 185 A HN 0.294 nan 8.150 nan 0.000 0.443 186 N N 0.419 118.958 118.700 -0.269 0.000 2.142 186 N HA -0.127 4.614 4.740 0.001 0.000 0.186 186 N C 1.090 176.626 175.510 0.044 0.000 1.023 186 N CA 1.540 54.567 53.050 -0.038 0.000 0.852 186 N CB -0.448 38.084 38.487 0.075 0.000 0.998 186 N HN 0.423 nan 8.380 nan 0.000 0.424 187 D N 0.404 120.850 120.400 0.076 0.000 2.144 187 D HA -0.126 4.515 4.640 0.001 0.000 0.199 187 D C 1.697 178.137 176.300 0.233 0.000 0.984 187 D CA 0.390 54.478 54.000 0.147 0.000 0.834 187 D CB -0.374 40.537 40.800 0.186 0.000 0.955 187 D HN 0.128 nan 8.370 nan 0.000 0.465 188 F N 1.625 121.585 119.950 0.017 0.000 2.102 188 F HA -0.169 4.358 4.527 0.001 0.000 0.298 188 F C 2.231 178.004 175.800 -0.045 0.000 1.105 188 F CA 0.539 58.543 58.000 0.007 0.000 1.239 188 F CB -0.723 38.096 39.000 -0.302 0.000 0.991 188 F HN -0.204 nan 8.300 nan 0.000 0.474 189 V N 0.737 120.693 119.914 0.070 0.000 2.287 189 V HA -0.320 3.800 4.120 0.001 0.000 0.248 189 V C 2.673 178.790 176.094 0.038 0.000 1.053 189 V CA 1.908 64.196 62.300 -0.021 0.000 1.027 189 V CB -0.795 31.036 31.823 0.013 0.000 0.646 189 V HN 0.306 nan 8.190 nan 0.000 0.447 190 L N -0.842 120.426 121.223 0.075 0.000 2.046 190 L HA -0.195 4.145 4.340 0.001 0.000 0.208 190 L C 2.461 179.371 176.870 0.067 0.000 1.077 190 L CA 1.307 56.189 54.840 0.069 0.000 0.747 190 L CB -0.623 41.480 42.059 0.073 0.000 0.896 190 L HN 0.358 nan 8.230 nan 0.000 0.432 191 L N -0.106 121.170 121.223 0.088 0.000 2.046 191 L HA -0.199 4.142 4.340 0.001 0.000 0.208 191 L C 2.319 179.211 176.870 0.038 0.000 1.077 191 L CA 1.708 56.567 54.840 0.032 0.000 0.747 191 L CB -0.402 41.650 42.059 -0.011 0.000 0.896 191 L HN 0.095 nan 8.230 nan 0.000 0.432 192 L N -0.509 120.753 121.223 0.065 0.000 2.083 192 L HA -0.217 4.124 4.340 0.001 0.000 0.209 192 L C 2.620 179.507 176.870 0.029 0.000 1.083 192 L CA 1.473 56.325 54.840 0.019 0.000 0.752 192 L CB -0.639 41.361 42.059 -0.099 0.000 0.899 192 L HN 0.293 nan 8.230 nan 0.000 0.433 193 K N 0.411 120.830 120.400 0.032 0.000 2.032 193 K HA -0.196 4.125 4.320 0.001 0.000 0.209 193 K C 1.993 178.632 176.600 0.065 0.000 1.048 193 K CA 1.454 57.768 56.287 0.045 0.000 0.927 193 K CB -0.120 32.407 32.500 0.044 0.000 0.712 193 K HN 0.120 nan 8.250 nan 0.000 0.441 194 E N 0.139 120.381 120.200 0.071 0.000 2.077 194 E HA -0.126 4.224 4.350 0.001 0.000 0.193 194 E C 2.120 178.789 176.600 0.115 0.000 0.989 194 E CA 1.350 57.804 56.400 0.090 0.000 0.800 194 E CB -0.384 29.372 29.700 0.094 0.000 0.746 194 E HN 0.186 nan 8.360 nan 0.000 0.452 195 V N 1.333 121.323 119.914 0.127 0.000 2.358 195 V HA -0.234 3.886 4.120 0.001 0.000 0.246 195 V C 2.520 178.691 176.094 0.129 0.000 1.047 195 V CA 1.809 64.204 62.300 0.158 0.000 1.035 195 V CB -0.496 31.444 31.823 0.194 0.000 0.658 195 V HN 0.113 nan 8.190 nan 0.000 0.452 196 R N 0.709 121.271 120.500 0.104 0.000 2.091 196 R HA -0.154 4.187 4.340 0.001 0.000 0.238 196 R C 2.288 178.660 176.300 0.121 0.000 1.136 196 R CA 2.485 58.648 56.100 0.105 0.000 0.959 196 R CB -1.233 29.117 30.300 0.083 0.000 0.856 196 R HN 0.520 nan 8.270 nan 0.000 0.437 197 T N 0.192 114.811 114.554 0.108 0.000 2.708 197 T HA -0.102 4.249 4.350 0.001 0.000 0.266 197 T C 1.778 176.553 174.700 0.125 0.000 1.037 197 T CA 1.562 63.727 62.100 0.107 0.000 1.146 197 T CB -0.535 68.387 68.868 0.090 0.000 0.865 197 T HN 0.442 nan 8.240 nan 0.000 0.435 198 A N 0.988 123.886 122.820 0.130 0.000 1.933 198 A HA 0.045 4.366 4.320 0.001 0.000 0.218 198 A C 2.306 180.003 177.584 0.187 0.000 1.175 198 A CA 1.093 53.217 52.037 0.144 0.000 0.628 198 A CB -0.803 18.274 19.000 0.128 0.000 0.814 198 A HN 0.466 nan 8.150 nan 0.000 0.444 199 L N -0.514 120.823 121.223 0.190 0.000 2.046 199 L HA -0.188 4.153 4.340 0.001 0.000 0.208 199 L C 2.107 179.182 176.870 0.342 0.000 1.077 199 L CA 1.444 56.443 54.840 0.265 0.000 0.747 199 L CB -0.588 41.610 42.059 0.233 0.000 0.896 199 L HN 0.323 nan 8.230 nan 0.000 0.432 200 D N -0.494 120.049 120.400 0.238 0.000 2.097 200 D HA -0.138 4.503 4.640 0.001 0.000 0.195 200 D C 2.379 178.781 176.300 0.170 0.000 0.989 200 D CA 1.417 55.536 54.000 0.198 0.000 0.827 200 D CB -0.105 40.784 40.800 0.149 0.000 0.966 200 D HN 0.159 nan 8.370 nan 0.000 0.456 201 S N 0.136 115.932 115.700 0.159 0.000 2.359 201 S HA -0.209 4.262 4.470 0.001 0.000 0.224 201 S C 1.897 176.576 174.600 0.132 0.000 1.035 201 S CA 0.908 59.183 58.200 0.125 0.000 1.018 201 S CB -0.566 62.706 63.200 0.120 0.000 0.876 201 S HN 0.361 nan 8.310 nan 0.000 0.448 202 Y N 2.163 122.532 120.300 0.114 0.000 2.165 202 Y HA -0.175 4.376 4.550 0.001 0.000 0.286 202 Y C 2.745 178.748 175.900 0.172 0.000 1.155 202 Y CA 1.560 59.731 58.100 0.118 0.000 1.164 202 Y CB -0.805 37.712 38.460 0.095 0.000 0.978 202 Y HN 0.254 nan 8.280 nan 0.000 0.513 203 S N -0.033 115.745 115.700 0.130 0.000 2.368 203 S HA -0.177 4.293 4.470 0.001 0.000 0.224 203 S C 2.300 176.855 174.600 -0.076 0.000 1.029 203 S CA 1.270 59.516 58.200 0.077 0.000 0.988 203 S CB -0.910 62.405 63.200 0.191 0.000 0.838 203 S HN 0.665 nan 8.310 nan 0.000 0.462 204 A N 1.256 124.061 122.820 -0.024 0.000 1.908 204 A HA 0.096 4.416 4.320 0.001 0.000 0.218 204 A C 2.429 179.970 177.584 -0.072 0.000 1.181 204 A CA 2.076 54.095 52.037 -0.031 0.000 0.627 204 A CB -1.315 17.687 19.000 0.004 0.000 0.818 204 A HN 0.770 nan 8.150 nan 0.000 0.445 205 A N -0.610 122.146 122.820 -0.105 0.000 1.930 205 A HA -0.019 4.301 4.320 0.001 0.000 0.215 205 A C 1.525 178.997 177.584 -0.187 0.000 1.176 205 A CA 1.547 53.513 52.037 -0.119 0.000 0.632 205 A CB -0.304 18.645 19.000 -0.086 0.000 0.819 205 A HN 0.628 nan 8.150 nan 0.000 0.445 206 N N -1.859 116.623 118.700 -0.364 0.000 2.170 206 N HA 0.442 5.183 4.740 0.001 0.000 0.222 206 N C 0.138 175.482 175.510 -0.277 0.000 1.218 206 N CA 0.638 53.471 53.050 -0.362 0.000 0.889 206 N CB 1.202 39.385 38.487 -0.507 0.000 1.083 206 N HN 0.352 nan 8.380 nan 0.000 0.520 207 A N 0.076 122.770 122.820 -0.209 0.000 2.569 207 A HA 0.600 4.920 4.320 0.001 0.000 0.284 207 A C 1.100 178.619 177.584 -0.108 0.000 0.948 207 A CA 0.007 51.980 52.037 -0.107 0.000 1.007 207 A CB -0.408 18.617 19.000 0.042 0.000 1.232 207 A HN 0.131 nan 8.150 nan 0.000 0.530 208 G N -0.473 108.270 108.800 -0.096 0.000 2.283 208 G HA2 0.116 4.077 3.960 0.001 0.000 0.280 208 G HA3 0.116 4.077 3.960 0.001 0.000 0.280 208 G C 1.610 176.466 174.900 -0.074 0.000 1.029 208 G CA 1.147 46.202 45.100 -0.074 0.000 0.840 208 G HN 2.257 nan 8.290 nan 0.000 0.505 209 G N -1.646 107.108 108.800 -0.077 0.000 2.162 209 G HA2 -0.130 3.831 3.960 0.001 0.000 0.260 209 G HA3 -0.130 3.831 3.960 0.001 0.000 0.260 209 G C 0.483 175.318 174.900 -0.110 0.000 0.976 209 G CA 1.185 46.248 45.100 -0.062 0.000 0.655 209 G HN 1.954 nan 8.290 nan 0.000 0.533 210 Q N 0.360 120.034 119.800 -0.210 0.000 2.348 210 Q HA 0.216 4.557 4.340 0.001 0.000 0.331 210 Q C 0.281 176.017 176.000 -0.440 0.000 1.099 210 Q CA 0.438 56.030 55.803 -0.351 0.000 1.021 210 Q CB 0.130 28.535 28.738 -0.555 0.000 1.166 210 Q HN 0.640 nan 8.270 nan 0.000 0.393 211 H N 4.639 123.502 119.070 -0.345 0.000 2.846 211 H HA 0.280 4.837 4.556 0.001 0.000 0.278 211 H C -1.156 174.040 175.328 -0.220 0.000 1.117 211 H CA -0.457 55.462 56.048 -0.215 0.000 1.406 211 H CB -0.258 29.466 29.762 -0.064 0.000 1.445 211 H HN 0.453 nan 8.280 nan 0.000 0.469 212 F N 4.555 124.357 119.950 -0.247 0.000 2.389 212 F HA 0.209 4.737 4.527 0.001 0.000 0.337 212 F C 0.205 175.779 175.800 -0.376 0.000 1.112 212 F CA -0.584 57.316 58.000 -0.166 0.000 1.192 212 F CB 0.559 39.568 39.000 0.014 0.000 1.185 212 F HN 0.387 nan 8.300 nan 0.000 0.552 213 L N 3.319 124.572 121.223 0.050 0.000 2.399 213 L HA 0.512 4.853 4.340 0.001 0.000 0.266 213 L C -0.817 176.038 176.870 -0.025 0.000 1.114 213 L CA -0.871 53.958 54.840 -0.018 0.000 0.804 213 L CB 1.218 43.337 42.059 0.099 0.000 1.146 213 L HN 0.411 nan 8.230 nan 0.000 0.451 214 L N 2.169 123.341 121.223 -0.085 0.000 2.441 214 L HA 0.633 4.973 4.340 0.001 0.000 0.270 214 L C -0.289 176.429 176.870 -0.252 0.000 0.973 214 L CA 0.191 54.969 54.840 -0.103 0.000 0.842 214 L CB 1.861 43.896 42.059 -0.040 0.000 1.239 214 L HN 0.781 nan 8.230 nan 0.000 0.406 215 T N 1.817 116.187 114.554 -0.306 0.000 2.838 215 T HA 0.905 5.255 4.350 0.001 0.000 0.292 215 T C -0.582 173.963 174.700 -0.258 0.000 1.113 215 T CA -0.232 61.592 62.100 -0.460 0.000 1.008 215 T CB 1.665 70.066 68.868 -0.778 0.000 1.259 215 T HN 0.972 nan 8.240 nan 0.000 0.520 216 V N -2.172 117.587 119.914 -0.259 0.000 3.078 216 V HA 0.972 5.093 4.120 0.001 0.000 0.311 216 V C -0.315 175.843 176.094 0.108 0.000 1.138 216 V CA -1.364 60.900 62.300 -0.060 0.000 1.007 216 V CB 1.267 32.979 31.823 -0.185 0.000 1.045 216 V HN 1.503 nan 8.190 nan 0.000 0.432 217 A N 2.573 125.539 122.820 0.242 0.000 2.260 217 A HA 0.837 5.158 4.320 0.001 0.000 0.308 217 A C 0.366 178.127 177.584 0.295 0.000 1.254 217 A CA 0.129 52.355 52.037 0.316 0.000 0.874 217 A CB 0.213 19.430 19.000 0.362 0.000 1.153 217 A HN 1.780 nan 8.150 nan 0.000 0.527 218 S N 3.134 119.024 115.700 0.317 0.000 2.578 218 S HA 0.827 5.298 4.470 0.001 0.000 0.301 218 S C -2.878 171.920 174.600 0.329 0.000 1.091 218 S CA -1.634 56.805 58.200 0.398 0.000 1.032 218 S CB 1.732 65.303 63.200 0.619 0.000 1.064 218 S HN 0.540 nan 8.310 nan 0.000 0.508 219 P HA 0.321 nan 4.420 nan 0.000 0.274 219 P C -0.034 177.369 177.300 0.171 0.000 1.231 219 P CA -0.455 62.757 63.100 0.186 0.000 0.790 219 P CB 1.271 32.962 31.700 -0.015 0.000 0.951 220 A N 2.490 125.340 122.820 0.051 0.000 2.252 220 A HA 0.324 4.644 4.320 0.001 0.000 0.213 220 A C 1.319 178.865 177.584 -0.064 0.000 1.188 220 A CA 0.399 52.481 52.037 0.076 0.000 0.863 220 A CB -0.641 18.465 19.000 0.175 0.000 0.893 220 A HN 0.624 nan 8.150 nan 0.000 0.495 221 G N 0.857 109.536 108.800 -0.202 0.000 2.354 221 G HA2 0.402 4.363 3.960 0.001 0.000 0.266 221 G HA3 0.402 4.363 3.960 0.001 0.000 0.266 221 G C -1.463 173.392 174.900 -0.075 0.000 1.242 221 G CA -0.742 44.241 45.100 -0.194 0.000 0.923 221 G HN 0.064 nan 8.290 nan 0.000 0.476 222 P HA -0.147 nan 4.420 nan 0.000 0.216 222 P C 1.315 178.578 177.300 -0.061 0.000 1.157 222 P CA 1.106 64.187 63.100 -0.032 0.000 0.880 222 P CB 0.333 32.033 31.700 -0.001 0.000 0.791 223 D N -0.879 119.499 120.400 -0.035 0.000 2.144 223 D HA -0.146 4.494 4.640 0.001 0.000 0.199 223 D C 1.801 178.044 176.300 -0.095 0.000 0.984 223 D CA 1.274 55.242 54.000 -0.052 0.000 0.834 223 D CB -0.302 40.482 40.800 -0.026 0.000 0.955 223 D HN 0.108 nan 8.370 nan 0.000 0.465 224 K N 0.391 120.699 120.400 -0.155 0.000 2.031 224 K HA 0.086 4.407 4.320 0.001 0.000 0.205 224 K C 2.187 178.703 176.600 -0.141 0.000 1.049 224 K CA 0.256 56.423 56.287 -0.200 0.000 0.939 224 K CB -0.372 31.887 32.500 -0.401 0.000 0.717 224 K HN 0.147 nan 8.250 nan 0.000 0.438 225 I N 0.838 121.313 120.570 -0.159 0.000 2.208 225 I HA -0.356 3.814 4.170 0.001 0.000 0.245 225 I C 1.818 177.828 176.117 -0.179 0.000 1.097 225 I CA 1.403 62.571 61.300 -0.220 0.000 1.363 225 I CB -0.202 37.587 38.000 -0.351 0.000 1.051 225 I HN 0.127 nan 8.210 nan 0.000 0.413 226 K N 0.195 120.514 120.400 -0.134 0.000 2.211 226 K HA -0.128 4.193 4.320 0.001 0.000 0.204 226 K C 1.930 178.502 176.600 -0.047 0.000 1.047 226 K CA 1.017 57.250 56.287 -0.090 0.000 0.935 226 K CB -0.095 32.363 32.500 -0.070 0.000 0.728 226 K HN 0.178 nan 8.250 nan 0.000 0.452 227 V N 1.688 121.570 119.914 -0.054 0.000 2.548 227 V HA -0.115 4.006 4.120 0.001 0.000 0.249 227 V C 1.170 177.245 176.094 -0.032 0.000 1.055 227 V CA 0.885 63.162 62.300 -0.038 0.000 1.065 227 V CB -0.425 31.356 31.823 -0.069 0.000 0.681 227 V HN 0.214 nan 8.190 nan 0.000 0.462 228 L N 0.313 121.514 121.223 -0.038 0.000 2.461 228 L HA 0.132 4.473 4.340 0.001 0.000 0.272 228 L C 0.293 177.243 176.870 0.133 0.000 1.197 228 L CA 0.237 55.068 54.840 -0.014 0.000 0.836 228 L CB -0.155 41.923 42.059 0.031 0.000 1.105 228 L HN 0.325 nan 8.230 nan 0.000 0.477 229 H N 3.741 122.800 119.070 -0.019 0.000 2.702 229 H HA 0.168 4.724 4.556 0.001 0.000 0.252 229 H C 0.814 176.163 175.328 0.036 0.000 1.493 229 H CA -0.603 55.439 56.048 -0.009 0.000 1.273 229 H CB 0.717 30.471 29.762 -0.013 0.000 1.537 229 H HN 0.586 nan 8.280 nan 0.000 0.547 230 L N 1.696 123.010 121.223 0.152 0.000 1.990 230 L HA -0.259 4.082 4.340 0.001 0.000 0.213 230 L C 2.569 179.564 176.870 0.208 0.000 1.072 230 L CA 1.610 56.552 54.840 0.171 0.000 0.755 230 L CB -0.228 41.810 42.059 -0.035 0.000 0.889 230 L HN 0.437 nan 8.230 nan 0.000 0.432 231 K N -0.049 120.416 120.400 0.108 0.000 2.057 231 K HA -0.184 4.137 4.320 0.001 0.000 0.207 231 K C 1.771 178.439 176.600 0.112 0.000 1.049 231 K CA 1.642 57.988 56.287 0.099 0.000 0.931 231 K CB 0.001 32.525 32.500 0.041 0.000 0.714 231 K HN 0.211 nan 8.250 nan 0.000 0.440 232 D N 0.252 120.711 120.400 0.097 0.000 2.117 232 D HA -0.176 4.464 4.640 0.001 0.000 0.197 232 D C 1.885 178.218 176.300 0.055 0.000 0.987 232 D CA 1.402 55.448 54.000 0.077 0.000 0.829 232 D CB -0.063 40.793 40.800 0.093 0.000 0.961 232 D HN 0.301 nan 8.370 nan 0.000 0.460 233 M N 0.109 119.745 119.600 0.061 0.000 2.132 233 M HA -0.152 4.328 4.480 0.001 0.000 0.263 233 M C 1.838 178.139 176.300 0.001 0.000 1.065 233 M CA 1.224 56.478 55.300 -0.077 0.000 1.122 233 M CB -0.172 32.332 32.600 -0.160 0.000 1.365 233 M HN -0.131 nan 8.290 nan 0.000 0.411 234 D N 0.117 120.694 120.400 0.295 0.000 2.221 234 D HA -0.221 4.419 4.640 0.001 0.000 0.204 234 D C 1.989 178.388 176.300 0.166 0.000 0.982 234 D CA 1.173 55.398 54.000 0.375 0.000 0.857 234 D CB -0.008 41.073 40.800 0.468 0.000 0.934 234 D HN 0.344 nan 8.370 nan 0.000 0.475 235 Q N -0.898 118.964 119.800 0.104 0.000 2.226 235 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 235 Q C 1.189 177.216 176.000 0.044 0.000 0.975 235 Q CA 0.941 56.786 55.803 0.069 0.000 0.866 235 Q CB 0.181 28.951 28.738 0.054 0.000 0.915 235 Q HN 0.328 nan 8.270 nan 0.000 0.440 236 Q N -0.577 119.224 119.800 0.003 0.000 2.319 236 Q HA 0.217 4.558 4.340 0.001 0.000 0.202 236 Q C -0.049 175.924 176.000 -0.044 0.000 0.896 236 Q CA 0.221 56.015 55.803 -0.015 0.000 0.942 236 Q CB 0.716 29.422 28.738 -0.053 0.000 1.083 236 Q HN 0.304 nan 8.270 nan 0.000 0.510 237 L N 0.444 121.623 121.223 -0.072 0.000 2.334 237 L HA 0.328 4.668 4.340 0.001 0.000 0.273 237 L C 0.936 177.807 176.870 0.003 0.000 1.013 237 L CA -0.562 54.195 54.840 -0.138 0.000 0.816 237 L CB 1.413 43.219 42.059 -0.423 0.000 1.278 237 L HN -0.155 nan 8.230 nan 0.000 0.431 238 D N 1.410 121.806 120.400 -0.006 0.000 2.183 238 D HA 0.067 4.708 4.640 0.001 0.000 0.205 238 D C -0.250 176.245 176.300 0.324 0.000 0.962 238 D CA 1.496 55.600 54.000 0.173 0.000 0.849 238 D CB 0.527 41.447 40.800 0.200 0.000 0.978 238 D HN 0.344 nan 8.370 nan 0.000 0.488 239 F N -2.399 117.565 119.950 0.022 0.000 2.770 239 F HA 0.484 5.012 4.527 0.001 0.000 0.313 239 F C -2.202 173.628 175.800 0.049 0.000 1.154 239 F CA -1.667 56.399 58.000 0.110 0.000 0.923 239 F CB 0.445 39.479 39.000 0.057 0.000 1.301 239 F HN -0.341 nan 8.300 nan 0.000 0.449 240 W N 1.746 123.166 121.300 0.200 0.000 2.475 240 W HA 0.527 5.188 4.660 0.001 0.000 0.317 240 W C -0.708 175.890 176.519 0.131 0.000 1.046 240 W CA -0.689 56.700 57.345 0.073 0.000 1.215 240 W CB 1.485 30.917 29.460 -0.046 0.000 1.335 240 W HN 0.318 nan 8.180 nan 0.000 0.471 241 N N 3.937 122.841 118.700 0.340 0.000 2.558 241 N HA 0.153 4.894 4.740 0.001 0.000 0.233 241 N C -0.961 174.681 175.510 0.220 0.000 1.038 241 N CA -0.506 52.728 53.050 0.306 0.000 0.934 241 N CB 1.131 39.849 38.487 0.385 0.000 1.175 241 N HN 0.343 nan 8.380 nan 0.000 0.512 242 L N 2.653 123.931 121.223 0.092 0.000 2.418 242 L HA 0.202 4.543 4.340 0.001 0.000 0.274 242 L C 0.498 177.300 176.870 -0.113 0.000 1.135 242 L CA 0.300 55.130 54.840 -0.017 0.000 0.870 242 L CB 0.270 42.253 42.059 -0.128 0.000 1.154 242 L HN 0.408 nan 8.230 nan 0.000 0.462 243 M N 6.423 125.914 119.600 -0.180 0.000 3.436 243 M HA 0.212 4.693 4.480 0.001 0.000 0.240 243 M C 0.725 176.590 176.300 -0.724 0.000 1.469 243 M CA -0.057 54.831 55.300 -0.686 0.000 1.622 243 M CB 0.074 32.465 32.600 -0.349 0.000 1.098 243 M HN 0.787 nan 8.290 nan 0.000 0.568 244 A N 3.243 125.688 122.820 -0.626 0.000 3.074 244 A HA 0.369 4.689 4.320 0.001 0.000 0.251 244 A C -0.678 176.582 177.584 -0.540 0.000 1.695 244 A CA -0.135 51.725 52.037 -0.296 0.000 1.343 244 A CB -0.953 17.989 19.000 -0.097 0.000 1.078 244 A HN 0.735 nan 8.150 nan 0.000 0.644 245 Y N -4.952 115.085 120.300 -0.438 0.000 2.871 245 Y HA 0.541 5.091 4.550 0.001 0.000 0.331 245 Y C -0.272 175.465 175.900 -0.271 0.000 1.378 245 Y CA -1.928 55.867 58.100 -0.507 0.000 1.079 245 Y CB 0.089 38.451 38.460 -0.162 0.000 1.441 245 Y HN 0.160 nan 8.280 nan 0.000 0.446 246 D N -0.683 119.863 120.400 0.243 0.000 2.870 246 D HA -0.201 4.439 4.640 0.001 0.000 0.228 246 D C 0.317 176.897 176.300 0.466 0.000 1.147 246 D CA 1.076 55.298 54.000 0.370 0.000 0.757 246 D CB -1.268 39.727 40.800 0.326 0.000 1.091 246 D HN 0.639 nan 8.370 nan 0.000 0.429 247 Y N -0.801 119.679 120.300 0.299 0.000 2.439 247 Y HA 0.287 4.838 4.550 0.001 0.000 0.292 247 Y C 1.635 177.846 175.900 0.518 0.000 1.130 247 Y CA 0.768 59.057 58.100 0.316 0.000 1.254 247 Y CB 0.106 38.774 38.460 0.346 0.000 1.000 247 Y HN 0.245 nan 8.280 nan 0.000 0.554 248 A N -1.402 121.752 122.820 0.556 0.000 2.515 248 A HA 0.820 5.141 4.320 0.001 0.000 0.298 248 A C 0.164 177.727 177.584 -0.035 0.000 1.059 248 A CA 0.060 52.280 52.037 0.304 0.000 0.698 248 A CB 1.337 20.500 19.000 0.270 0.000 1.289 248 A HN 0.264 nan 8.150 nan 0.000 0.404 249 G N -0.755 107.690 108.800 -0.592 0.000 2.364 249 G HA2 0.512 4.472 3.960 0.001 0.000 0.286 249 G HA3 0.512 4.472 3.960 0.001 0.000 0.286 249 G C 0.790 175.277 174.900 -0.689 0.000 1.241 249 G CA 0.747 45.337 45.100 -0.851 0.000 0.887 249 G HN 1.756 nan 8.290 nan 0.000 0.484 250 S N -0.438 114.979 115.700 -0.472 0.000 2.474 250 S HA -0.028 4.443 4.470 0.001 0.000 0.235 250 S C 1.906 176.552 174.600 0.076 0.000 0.997 250 S CA 2.003 60.182 58.200 -0.035 0.000 0.949 250 S CB -0.609 62.619 63.200 0.046 0.000 0.766 250 S HN 1.048 nan 8.310 nan 0.000 0.517 251 F N 1.531 121.601 119.950 0.199 0.000 2.811 251 F HA 0.487 5.015 4.527 0.001 0.000 0.301 251 F C 0.511 176.441 175.800 0.217 0.000 1.151 251 F CA -0.995 57.112 58.000 0.177 0.000 1.412 251 F CB -0.940 38.140 39.000 0.133 0.000 1.113 251 F HN -0.033 nan 8.300 nan 0.000 0.579 252 S N 0.148 115.913 115.700 0.109 0.000 2.616 252 S HA 0.229 4.699 4.470 0.001 0.000 0.277 252 S C 1.104 175.866 174.600 0.270 0.000 1.234 252 S CA -0.400 57.928 58.200 0.212 0.000 1.028 252 S CB 1.726 64.983 63.200 0.096 0.000 0.988 252 S HN 0.216 nan 8.310 nan 0.000 0.522 253 S N 0.948 116.758 115.700 0.185 0.000 2.406 253 S HA 0.119 4.590 4.470 0.001 0.000 0.228 253 S C 0.457 175.153 174.600 0.160 0.000 1.020 253 S CA 0.802 59.078 58.200 0.126 0.000 0.965 253 S CB -0.281 62.955 63.200 0.061 0.000 0.798 253 S HN 0.477 nan 8.310 nan 0.000 0.488 254 L N 0.466 121.780 121.223 0.152 0.000 2.327 254 L HA 0.441 4.781 4.340 0.001 0.000 0.258 254 L C 0.167 176.915 176.870 -0.203 0.000 1.024 254 L CA -0.952 53.942 54.840 0.089 0.000 0.825 254 L CB 1.823 43.853 42.059 -0.048 0.000 1.386 254 L HN 0.035 nan 8.230 nan 0.000 0.417 255 S N -0.258 115.150 115.700 -0.486 0.000 2.576 255 S HA 0.713 5.183 4.470 0.001 0.000 0.272 255 S C 0.006 173.985 174.600 -1.036 0.000 1.352 255 S CA 0.191 57.495 58.200 -1.493 0.000 1.021 255 S CB 1.263 63.770 63.200 -1.155 0.000 0.887 255 S HN 0.970 nan 8.310 nan 0.000 0.542 256 G N 0.202 108.302 108.800 -1.167 0.000 2.495 256 G HA2 0.424 4.385 3.960 0.001 0.000 0.294 256 G HA3 0.424 4.385 3.960 0.001 0.000 0.294 256 G C -1.724 172.935 174.900 -0.403 0.000 1.397 256 G CA -0.964 43.769 45.100 -0.612 0.000 0.790 256 G HN 0.786 nan 8.290 nan 0.000 0.486 257 H N 0.412 119.473 119.070 -0.015 0.000 2.610 257 H HA 0.201 4.757 4.556 0.001 0.000 0.336 257 H C 0.923 176.376 175.328 0.208 0.000 1.087 257 H CA 0.484 56.584 56.048 0.087 0.000 1.405 257 H CB 1.966 31.775 29.762 0.079 0.000 1.460 257 H HN 0.712 nan 8.280 nan 0.000 0.538 258 Q N 1.500 121.471 119.800 0.283 0.000 2.392 258 Q HA 0.328 4.668 4.340 0.001 0.000 0.203 258 Q C 0.520 176.469 176.000 -0.085 0.000 0.917 258 Q CA 0.550 56.484 55.803 0.219 0.000 0.939 258 Q CB 0.898 29.746 28.738 0.184 0.000 1.063 258 Q HN 0.507 nan 8.270 nan 0.000 0.516 259 A N 1.475 124.265 122.820 -0.051 0.000 2.515 259 A HA 0.140 4.460 4.320 0.001 0.000 0.253 259 A C -0.595 176.975 177.584 -0.023 0.000 0.863 259 A CA -0.736 51.114 52.037 -0.311 0.000 1.124 259 A CB -0.259 18.631 19.000 -0.184 0.000 1.214 259 A HN 0.439 nan 8.150 nan 0.000 0.470 260 N N 0.361 119.175 118.700 0.191 0.000 2.441 260 N HA 0.131 4.872 4.740 0.001 0.000 0.251 260 N C 0.846 176.396 175.510 0.066 0.000 1.242 260 N CA 0.205 53.314 53.050 0.097 0.000 0.898 260 N CB 1.417 39.963 38.487 0.099 0.000 1.100 260 N HN -0.057 nan 8.380 nan 0.000 0.443 261 V N 0.907 120.717 119.914 -0.174 0.000 2.446 261 V HA -0.044 4.077 4.120 0.001 0.000 0.244 261 V C -0.023 175.756 176.094 -0.525 0.000 1.039 261 V CA 1.255 63.257 62.300 -0.497 0.000 1.045 261 V CB -0.722 30.492 31.823 -1.015 0.000 0.681 261 V HN 0.600 nan 8.190 nan 0.000 0.459 262 Y N -0.665 119.595 120.300 -0.067 0.000 2.549 262 Y HA 0.369 4.920 4.550 0.001 0.000 0.339 262 Y C 0.444 176.336 175.900 -0.014 0.000 1.053 262 Y CA -1.530 56.551 58.100 -0.031 0.000 1.105 262 Y CB 0.525 38.962 38.460 -0.038 0.000 1.258 262 Y HN -0.038 nan 8.280 nan 0.000 0.478 263 N N 1.463 120.266 118.700 0.172 0.000 2.492 263 N HA -0.094 4.646 4.740 0.001 0.000 0.260 263 N C -1.131 174.420 175.510 0.068 0.000 1.215 263 N CA 0.012 53.111 53.050 0.082 0.000 0.923 263 N CB 0.573 39.088 38.487 0.046 0.000 1.092 263 N HN 0.694 nan 8.380 nan 0.000 0.448 264 D N 2.187 122.616 120.400 0.048 0.000 2.441 264 D HA 0.038 4.679 4.640 0.001 0.000 0.221 264 D C 1.445 177.751 176.300 0.011 0.000 1.156 264 D CA -0.301 53.718 54.000 0.032 0.000 0.896 264 D CB 0.672 41.502 40.800 0.049 0.000 1.028 264 D HN 0.666 nan 8.370 nan 0.000 0.509 265 T N -0.078 114.476 114.554 0.001 0.000 2.803 265 T HA -0.221 4.129 4.350 0.001 0.000 0.269 265 T C 1.779 176.470 174.700 -0.014 0.000 1.052 265 T CA 1.595 63.689 62.100 -0.011 0.000 1.136 265 T CB -0.228 68.630 68.868 -0.017 0.000 0.864 265 T HN 0.264 nan 8.240 nan 0.000 0.467 266 S N 0.846 116.538 115.700 -0.012 0.000 2.489 266 S HA 0.085 4.555 4.470 0.001 0.000 0.228 266 S C 1.020 175.609 174.600 -0.018 0.000 0.995 266 S CA 0.397 58.587 58.200 -0.015 0.000 0.934 266 S CB -0.364 62.828 63.200 -0.013 0.000 0.771 266 S HN 0.549 nan 8.310 nan 0.000 0.522 267 N N 1.048 119.740 118.700 -0.014 0.000 2.700 267 N HA 0.293 5.033 4.740 0.001 0.000 0.242 267 N C -2.462 173.037 175.510 -0.019 0.000 1.541 267 N CA -1.668 51.367 53.050 -0.024 0.000 0.764 267 N CB 1.259 39.731 38.487 -0.025 0.000 1.319 267 N HN 0.017 nan 8.380 nan 0.000 0.518 268 P HA -0.108 nan 4.420 nan 0.000 0.222 268 P C 1.422 178.691 177.300 -0.050 0.000 1.147 268 P CA 0.653 63.734 63.100 -0.031 0.000 0.790 268 P CB 0.615 32.292 31.700 -0.038 0.000 0.780 269 L N 0.359 121.545 121.223 -0.063 0.000 2.275 269 L HA -0.102 4.238 4.340 0.001 0.000 0.215 269 L C 2.660 179.466 176.870 -0.106 0.000 1.119 269 L CA 1.801 56.591 54.840 -0.083 0.000 0.790 269 L CB -0.917 41.092 42.059 -0.084 0.000 0.919 269 L HN 0.146 nan 8.230 nan 0.000 0.443 270 S N -1.795 113.844 115.700 -0.102 0.000 2.527 270 S HA -0.052 4.418 4.470 0.001 0.000 0.222 270 S C 1.148 175.738 174.600 -0.015 0.000 0.985 270 S CA 0.474 58.580 58.200 -0.156 0.000 0.921 270 S CB -0.417 62.678 63.200 -0.174 0.000 0.772 270 S HN 0.441 nan 8.310 nan 0.000 0.529 271 T N -0.273 114.304 114.554 0.037 0.000 3.390 271 T HA 0.471 4.822 4.350 0.001 0.000 0.351 271 T C -1.874 172.808 174.700 -0.029 0.000 1.759 271 T CA -1.613 60.538 62.100 0.086 0.000 1.561 271 T CB 1.311 70.245 68.868 0.111 0.000 1.011 271 T HN 0.037 nan 8.240 nan 0.000 0.689 272 P HA 0.052 nan 4.420 nan 0.000 0.222 272 P C -0.273 176.596 177.300 -0.718 0.000 1.147 272 P CA 0.612 63.516 63.100 -0.327 0.000 0.790 272 P CB 0.019 31.593 31.700 -0.210 0.000 0.780 273 F N -0.238 119.624 119.950 -0.147 0.000 2.650 273 F HA 0.432 4.959 4.527 0.001 0.000 0.320 273 F C 0.094 175.667 175.800 -0.380 0.000 1.091 273 F CA -0.854 56.911 58.000 -0.391 0.000 0.962 273 F CB 1.375 39.861 39.000 -0.857 0.000 1.363 273 F HN -0.173 nan 8.300 nan 0.000 0.482 274 N N -2.742 115.841 118.700 -0.195 0.000 2.446 274 N HA 0.297 5.038 4.740 0.001 0.000 0.272 274 N C -0.739 174.750 175.510 -0.035 0.000 1.127 274 N CA -0.671 52.347 53.050 -0.054 0.000 0.896 274 N CB 1.580 40.075 38.487 0.013 0.000 1.658 274 N HN 0.364 nan 8.380 nan 0.000 0.483 275 T N -0.103 114.499 114.554 0.080 0.000 2.788 275 T HA -0.198 4.153 4.350 0.001 0.000 0.268 275 T C 1.432 176.166 174.700 0.057 0.000 1.044 275 T CA 1.725 63.883 62.100 0.097 0.000 1.139 275 T CB -0.275 68.634 68.868 0.069 0.000 0.867 275 T HN 0.635 nan 8.240 nan 0.000 0.454 276 Q N 1.147 120.939 119.800 -0.013 0.000 2.061 276 Q HA -0.114 4.226 4.340 0.001 0.000 0.204 276 Q C 2.328 178.383 176.000 0.091 0.000 0.984 276 Q CA 1.998 57.846 55.803 0.075 0.000 0.846 276 Q CB -0.978 27.820 28.738 0.099 0.000 0.902 276 Q HN 0.421 nan 8.270 nan 0.000 0.421 277 T N 0.292 114.883 114.554 0.062 0.000 2.720 277 T HA -0.187 4.163 4.350 0.001 0.000 0.268 277 T C 1.671 176.400 174.700 0.049 0.000 1.037 277 T CA 1.534 63.661 62.100 0.045 0.000 1.144 277 T CB -0.637 68.242 68.868 0.019 0.000 0.864 277 T HN 0.495 nan 8.240 nan 0.000 0.444 278 A N 1.057 123.921 122.820 0.072 0.000 1.902 278 A HA 0.021 4.341 4.320 0.001 0.000 0.217 278 A C 2.308 180.026 177.584 0.224 0.000 1.181 278 A CA 1.190 53.305 52.037 0.129 0.000 0.623 278 A CB -0.809 18.297 19.000 0.177 0.000 0.818 278 A HN 0.484 nan 8.150 nan 0.000 0.443 279 L N -0.614 120.712 121.223 0.170 0.000 2.083 279 L HA -0.184 4.156 4.340 0.001 0.000 0.209 279 L C 2.046 178.977 176.870 0.101 0.000 1.083 279 L CA 1.357 56.282 54.840 0.140 0.000 0.752 279 L CB -0.656 41.448 42.059 0.075 0.000 0.899 279 L HN 0.285 nan 8.230 nan 0.000 0.433 280 D N 0.147 120.590 120.400 0.072 0.000 2.144 280 D HA -0.147 4.493 4.640 0.001 0.000 0.199 280 D C 2.385 178.688 176.300 0.005 0.000 0.984 280 D CA 1.109 55.130 54.000 0.036 0.000 0.834 280 D CB -0.113 40.709 40.800 0.036 0.000 0.955 280 D HN 0.236 nan 8.370 nan 0.000 0.465 281 L N -0.574 120.640 121.223 -0.016 0.000 2.056 281 L HA -0.191 4.150 4.340 0.001 0.000 0.207 281 L C 2.301 179.070 176.870 -0.170 0.000 1.078 281 L CA 0.986 55.760 54.840 -0.111 0.000 0.749 281 L CB -0.443 41.509 42.059 -0.179 0.000 0.901 281 L HN 0.085 nan 8.230 nan 0.000 0.433 282 Y N -0.112 120.105 120.300 -0.139 0.000 2.181 282 Y HA -0.173 4.378 4.550 0.001 0.000 0.288 282 Y C 2.842 178.624 175.900 -0.197 0.000 1.146 282 Y CA 1.078 59.041 58.100 -0.228 0.000 1.164 282 Y CB -0.171 38.108 38.460 -0.301 0.000 0.982 282 Y HN 0.020 nan 8.280 nan 0.000 0.515 283 R N -0.192 120.321 120.500 0.023 0.000 2.075 283 R HA -0.070 4.271 4.340 0.001 0.000 0.232 283 R C 2.414 178.694 176.300 -0.033 0.000 1.126 283 R CA 1.168 57.257 56.100 -0.019 0.000 0.963 283 R CB -1.257 29.035 30.300 -0.013 0.000 0.858 283 R HN 0.345 nan 8.270 nan 0.000 0.435 284 A N 0.637 123.435 122.820 -0.037 0.000 2.019 284 A HA -0.037 4.283 4.320 0.001 0.000 0.219 284 A C 2.204 179.754 177.584 -0.055 0.000 1.164 284 A CA 1.622 53.634 52.037 -0.042 0.000 0.644 284 A CB -0.724 18.250 19.000 -0.043 0.000 0.805 284 A HN 0.423 nan 8.150 nan 0.000 0.449 285 G N -2.132 106.620 108.800 -0.080 0.000 2.920 285 G HA2 0.346 4.306 3.960 0.001 0.000 0.208 285 G HA3 0.346 4.306 3.960 0.001 0.000 0.208 285 G C 1.108 175.971 174.900 -0.061 0.000 1.159 285 G CA 0.608 45.655 45.100 -0.089 0.000 0.784 285 G HN 1.623 nan 8.290 nan 0.000 0.535 286 G N -1.452 107.319 108.800 -0.049 0.000 2.184 286 G HA2 -0.222 3.738 3.960 0.001 0.000 0.206 286 G HA3 -0.222 3.738 3.960 0.001 0.000 0.206 286 G C 0.198 175.082 174.900 -0.027 0.000 0.995 286 G CA -0.010 45.073 45.100 -0.028 0.000 0.651 286 G HN 0.652 nan 8.290 nan 0.000 0.511 287 V N 2.539 122.409 119.914 -0.072 0.000 2.488 287 V HA 0.412 4.533 4.120 0.001 0.000 0.277 287 V C -1.472 174.574 176.094 -0.080 0.000 1.046 287 V CA -1.252 60.980 62.300 -0.112 0.000 0.986 287 V CB 1.193 32.799 31.823 -0.361 0.000 0.989 287 V HN 0.140 nan 8.190 nan 0.000 0.475 288 P HA 0.162 nan 4.420 nan 0.000 0.271 288 P C 0.597 177.872 177.300 -0.043 0.000 1.216 288 P CA -0.027 63.062 63.100 -0.018 0.000 0.776 288 P CB 0.879 32.590 31.700 0.018 0.000 0.881 289 A N 4.097 126.890 122.820 -0.045 0.000 1.908 289 A HA -0.245 4.076 4.320 0.001 0.000 0.218 289 A C 1.652 179.213 177.584 -0.039 0.000 1.181 289 A CA 2.187 54.189 52.037 -0.058 0.000 0.627 289 A CB -1.496 17.471 19.000 -0.055 0.000 0.818 289 A HN 0.713 nan 8.150 nan 0.000 0.445 290 N N -0.451 118.238 118.700 -0.018 0.000 2.571 290 N HA -0.070 4.671 4.740 0.001 0.000 0.189 290 N C 0.748 176.271 175.510 0.023 0.000 1.154 290 N CA 1.119 54.164 53.050 -0.008 0.000 0.907 290 N CB -0.300 38.172 38.487 -0.024 0.000 0.977 290 N HN 0.560 nan 8.380 nan 0.000 0.449 291 K N -0.140 120.294 120.400 0.056 0.000 2.358 291 K HA 0.309 4.629 4.320 0.001 0.000 0.200 291 K C -0.244 176.477 176.600 0.202 0.000 1.030 291 K CA -0.074 56.319 56.287 0.177 0.000 1.097 291 K CB 0.707 33.367 32.500 0.266 0.000 0.862 291 K HN 0.232 nan 8.250 nan 0.000 0.534 292 I N 1.979 122.570 120.570 0.035 0.000 2.330 292 I HA 0.170 4.341 4.170 0.001 0.000 0.289 292 I C -0.426 175.683 176.117 -0.013 0.000 1.001 292 I CA -0.971 60.311 61.300 -0.030 0.000 1.193 292 I CB 1.655 39.531 38.000 -0.207 0.000 1.345 292 I HN -0.299 nan 8.210 nan 0.000 0.461 293 V N 7.034 126.971 119.914 0.038 0.000 2.407 293 V HA 0.201 4.321 4.120 0.001 0.000 0.278 293 V C 0.039 176.112 176.094 -0.034 0.000 1.037 293 V CA -0.674 61.616 62.300 -0.016 0.000 0.900 293 V CB 1.713 33.536 31.823 -0.001 0.000 0.983 293 V HN 0.439 nan 8.190 nan 0.000 0.459 294 L N 5.786 126.959 121.223 -0.083 0.000 2.342 294 L HA 0.554 4.895 4.340 0.001 0.000 0.285 294 L C 0.898 177.690 176.870 -0.130 0.000 1.095 294 L CA 0.530 55.319 54.840 -0.084 0.000 0.843 294 L CB 0.208 42.236 42.059 -0.052 0.000 1.201 294 L HN 0.733 nan 8.230 nan 0.000 0.445 295 G N 5.855 114.616 108.800 -0.065 0.000 2.442 295 G HA2 0.448 4.408 3.960 0.001 0.000 0.249 295 G HA3 0.448 4.408 3.960 0.001 0.000 0.249 295 G C -0.501 174.447 174.900 0.081 0.000 1.263 295 G CA -0.498 44.626 45.100 0.040 0.000 0.846 295 G HN 0.618 nan 8.290 nan 0.000 0.555 296 M N 3.099 122.799 119.600 0.167 0.000 2.501 296 M HA 0.342 4.823 4.480 0.001 0.000 0.293 296 M C -2.559 173.908 176.300 0.278 0.000 1.192 296 M CA -1.840 53.556 55.300 0.160 0.000 0.886 296 M CB 3.604 36.154 32.600 -0.084 0.000 1.710 296 M HN 0.294 nan 8.290 nan 0.000 0.457 297 P HA 0.285 nan 4.420 nan 0.000 0.290 297 P C -0.836 176.417 177.300 -0.077 0.000 1.276 297 P CA -0.330 62.615 63.100 -0.259 0.000 0.808 297 P CB 0.922 32.082 31.700 -0.901 0.000 0.966 298 L N 4.008 125.310 121.223 0.131 0.000 3.034 298 L HA 0.289 4.630 4.340 0.001 0.000 0.245 298 L C -0.265 176.806 176.870 0.335 0.000 1.295 298 L CA -0.365 54.583 54.840 0.180 0.000 1.068 298 L CB -0.773 41.401 42.059 0.191 0.000 1.426 298 L HN 0.488 nan 8.230 nan 0.000 0.531 299 Y N -3.186 117.245 120.300 0.218 0.000 2.689 299 Y HA 0.812 5.363 4.550 0.001 0.000 0.333 299 Y C -0.298 175.754 175.900 0.254 0.000 1.208 299 Y CA -1.407 56.834 58.100 0.236 0.000 1.055 299 Y CB 0.780 39.365 38.460 0.209 0.000 1.304 299 Y HN -0.122 nan 8.280 nan 0.000 0.455 300 G N 0.923 109.975 108.800 0.420 0.000 2.481 300 G HA2 0.685 4.646 3.960 0.001 0.000 0.315 300 G HA3 0.685 4.646 3.960 0.001 0.000 0.315 300 G C -1.583 173.561 174.900 0.406 0.000 1.231 300 G CA -1.498 43.826 45.100 0.375 0.000 0.968 300 G HN 0.589 nan 8.290 nan 0.000 0.482 301 R N 0.698 121.349 120.500 0.252 0.000 2.387 301 R HA 0.487 4.828 4.340 0.001 0.000 0.314 301 R C -0.170 176.012 176.300 -0.197 0.000 0.958 301 R CA -0.439 55.681 56.100 0.033 0.000 0.846 301 R CB 1.815 32.101 30.300 -0.024 0.000 1.147 301 R HN 0.683 nan 8.270 nan 0.000 0.447 302 S N 2.155 117.667 115.700 -0.314 0.000 2.651 302 S HA 0.725 5.195 4.470 0.001 0.000 0.291 302 S C -0.504 173.512 174.600 -0.974 0.000 1.141 302 S CA -0.654 57.243 58.200 -0.504 0.000 1.027 302 S CB 1.121 64.188 63.200 -0.221 0.000 1.043 302 S HN 0.390 nan 8.310 nan 0.000 0.530 303 F N -0.020 119.672 119.950 -0.431 0.000 2.573 303 F HA 0.697 5.225 4.527 0.001 0.000 0.316 303 F C 0.313 176.037 175.800 -0.126 0.000 1.148 303 F CA -0.792 57.015 58.000 -0.321 0.000 0.940 303 F CB 1.887 40.590 39.000 -0.496 0.000 1.214 303 F HN 0.943 nan 8.300 nan 0.000 0.448 304 A N 2.134 125.168 122.820 0.356 0.000 2.282 304 A HA 0.588 4.909 4.320 0.001 0.000 0.319 304 A C 0.253 178.070 177.584 0.387 0.000 1.121 304 A CA -0.756 51.569 52.037 0.481 0.000 0.836 304 A CB 0.300 19.605 19.000 0.510 0.000 1.146 304 A HN 0.877 nan 8.150 nan 0.000 0.494 305 N N -0.117 118.777 118.700 0.323 0.000 2.705 305 N HA -0.143 4.598 4.740 0.001 0.000 0.255 305 N C -0.330 175.322 175.510 0.236 0.000 1.008 305 N CA 1.547 54.738 53.050 0.235 0.000 0.742 305 N CB -1.054 37.541 38.487 0.180 0.000 0.906 305 N HN 0.804 nan 8.380 nan 0.000 0.541 306 T N -1.121 113.594 114.554 0.269 0.000 2.900 306 T HA 0.290 4.640 4.350 0.001 0.000 0.295 306 T C 0.592 175.428 174.700 0.226 0.000 1.044 306 T CA -0.662 61.568 62.100 0.217 0.000 0.995 306 T CB 1.305 70.285 68.868 0.188 0.000 1.072 306 T HN -0.049 nan 8.240 nan 0.000 0.473 307 D N 2.091 122.547 120.400 0.094 0.000 2.277 307 D HA 0.266 4.907 4.640 0.001 0.000 0.208 307 D C 1.067 177.222 176.300 -0.241 0.000 0.962 307 D CA 1.052 55.073 54.000 0.034 0.000 0.865 307 D CB 0.315 41.108 40.800 -0.011 0.000 0.939 307 D HN 0.832 nan 8.370 nan 0.000 0.510 308 G N -0.414 108.221 108.800 -0.275 0.000 2.317 308 G HA2 0.220 4.180 3.960 0.001 0.000 0.293 308 G HA3 0.220 4.180 3.960 0.001 0.000 0.293 308 G C -3.023 171.619 174.900 -0.431 0.000 1.287 308 G CA -0.992 43.813 45.100 -0.492 0.000 0.850 308 G HN -0.256 nan 8.290 nan 0.000 0.515 309 P HA 0.379 nan 4.420 nan 0.000 0.268 309 P C 0.816 177.868 177.300 -0.413 0.000 1.204 309 P CA 1.871 64.598 63.100 -0.622 0.000 0.768 309 P CB 0.925 32.165 31.700 -0.768 0.000 0.842 310 G N 1.018 109.574 108.800 -0.407 0.000 2.198 310 G HA2 -0.199 3.762 3.960 0.001 0.000 0.257 310 G HA3 -0.199 3.762 3.960 0.001 0.000 0.257 310 G C -0.064 174.722 174.900 -0.189 0.000 1.042 310 G CA -0.136 44.809 45.100 -0.260 0.000 0.791 310 G HN 0.499 nan 8.290 nan 0.000 0.502 311 K N -0.584 119.697 120.400 -0.198 0.000 2.400 311 K HA 0.557 4.877 4.320 0.001 0.000 0.246 311 K C -2.728 173.860 176.600 -0.020 0.000 0.995 311 K CA -2.192 54.032 56.287 -0.104 0.000 0.840 311 K CB 1.861 34.299 32.500 -0.104 0.000 1.293 311 K HN -0.083 nan 8.250 nan 0.000 0.445 312 P HA 0.012 nan 4.420 nan 0.000 0.268 312 P C -1.087 176.291 177.300 0.130 0.000 1.208 312 P CA 0.368 63.486 63.100 0.031 0.000 0.777 312 P CB 0.145 31.839 31.700 -0.011 0.000 0.875 313 Y N -0.453 119.851 120.300 0.007 0.000 2.689 313 Y HA 0.726 5.277 4.550 0.001 0.000 0.333 313 Y C -1.331 174.620 175.900 0.085 0.000 1.190 313 Y CA -1.466 56.674 58.100 0.065 0.000 1.063 313 Y CB 1.275 39.802 38.460 0.111 0.000 1.294 313 Y HN 0.188 nan 8.280 nan 0.000 0.466 314 N N 0.834 119.619 118.700 0.141 0.000 2.581 314 N HA 0.530 5.271 4.740 0.001 0.000 0.279 314 N C -0.586 175.043 175.510 0.198 0.000 1.124 314 N CA 0.673 53.739 53.050 0.026 0.000 0.833 314 N CB 1.481 39.985 38.487 0.029 0.000 1.338 314 N HN 1.531 nan 8.380 nan 0.000 0.533 315 G N 0.537 109.471 108.800 0.223 0.000 2.746 315 G HA2 -0.123 3.838 3.960 0.001 0.000 0.685 315 G HA3 -0.123 3.838 3.960 0.001 0.000 0.685 315 G C 0.214 175.334 174.900 0.367 0.000 1.350 315 G CA -0.266 44.989 45.100 0.258 0.000 0.837 315 G HN 1.297 nan 8.290 nan 0.000 0.564 316 V N -1.469 118.593 119.914 0.247 0.000 3.346 316 V HA 0.689 4.810 4.120 0.001 0.000 0.309 316 V C 1.703 178.001 176.094 0.340 0.000 1.457 316 V CA 1.083 63.482 62.300 0.164 0.000 1.069 316 V CB -0.246 31.555 31.823 -0.037 0.000 0.944 316 V HN 2.988 nan 8.190 nan 0.000 0.449 317 G N 1.139 110.164 108.800 0.374 0.000 2.698 317 G HA2 -0.228 3.733 3.960 0.001 0.000 0.233 317 G HA3 -0.228 3.733 3.960 0.001 0.000 0.233 317 G C -0.310 174.720 174.900 0.216 0.000 1.352 317 G CA 0.494 45.827 45.100 0.389 0.000 0.879 317 G HN 0.631 nan 8.290 nan 0.000 0.567 318 Q N -0.781 119.129 119.800 0.184 0.000 2.500 318 Q HA 0.624 4.965 4.340 0.001 0.000 0.173 318 Q C 0.890 176.504 176.000 -0.644 0.000 1.079 318 Q CA 0.041 55.776 55.803 -0.115 0.000 0.960 318 Q CB 0.610 29.298 28.738 -0.084 0.000 2.832 318 Q HN 1.608 nan 8.270 nan 0.000 0.476 319 G N -1.281 106.805 108.800 -1.190 0.000 2.428 319 G HA2 0.223 4.184 3.960 0.001 0.000 0.304 319 G HA3 0.223 4.184 3.960 0.001 0.000 0.304 319 G C -0.353 173.766 174.900 -1.302 0.000 1.303 319 G CA -0.240 43.665 45.100 -1.991 0.000 0.825 319 G HN 0.369 nan 8.290 nan 0.000 0.484 320 S N -1.158 113.955 115.700 -0.978 0.000 2.348 320 S HA 0.047 4.517 4.470 0.001 0.000 0.219 320 S C 1.347 175.186 174.600 -1.269 0.000 1.033 320 S CA 1.652 59.251 58.200 -1.002 0.000 0.974 320 S CB -0.127 62.526 63.200 -0.913 0.000 0.868 320 S HN 0.587 nan 8.310 nan 0.000 0.459 321 W N 1.514 122.741 121.300 -0.121 0.000 2.773 321 W HA 0.346 5.006 4.660 0.001 0.000 0.297 321 W C 0.296 176.771 176.519 -0.074 0.000 1.050 321 W CA -0.559 56.759 57.345 -0.046 0.000 1.467 321 W CB 0.624 30.110 29.460 0.044 0.000 0.977 321 W HN 0.203 nan 8.180 nan 0.000 0.573 322 E N 0.324 120.506 120.200 -0.031 0.000 2.366 322 E HA 0.301 4.652 4.350 0.001 0.000 0.278 322 E C -0.745 175.726 176.600 -0.216 0.000 0.923 322 E CA -0.985 55.371 56.400 -0.072 0.000 0.761 322 E CB 0.805 30.491 29.700 -0.023 0.000 1.231 322 E HN -0.292 nan 8.360 nan 0.000 0.443 323 N N 0.821 119.414 118.700 -0.179 0.000 2.492 323 N HA 0.278 5.018 4.740 0.001 0.000 0.262 323 N C 0.904 176.293 175.510 -0.201 0.000 1.202 323 N CA 1.561 54.482 53.050 -0.215 0.000 0.926 323 N CB 1.119 39.542 38.487 -0.107 0.000 1.078 323 N HN 0.948 nan 8.380 nan 0.000 0.454 324 G N -0.172 108.481 108.800 -0.245 0.000 2.175 324 G HA2 -0.229 3.731 3.960 0.001 0.000 0.244 324 G HA3 -0.229 3.731 3.960 0.001 0.000 0.244 324 G C -0.398 174.385 174.900 -0.194 0.000 0.982 324 G CA 0.222 45.223 45.100 -0.164 0.000 0.641 324 G HN 0.505 nan 8.290 nan 0.000 0.527 325 V N -0.263 119.445 119.914 -0.344 0.000 2.577 325 V HA 0.770 4.891 4.120 0.001 0.000 0.303 325 V C -0.718 175.178 176.094 -0.330 0.000 1.042 325 V CA -0.871 61.329 62.300 -0.168 0.000 0.872 325 V CB 1.475 33.225 31.823 -0.121 0.000 0.998 325 V HN 0.315 nan 8.190 nan 0.000 0.423 326 W N 1.287 122.642 121.300 0.092 0.000 2.785 326 W HA 0.564 5.225 4.660 0.001 0.000 0.333 326 W C -0.271 176.319 176.519 0.118 0.000 1.062 326 W CA -0.629 56.742 57.345 0.044 0.000 1.233 326 W CB 1.060 30.524 29.460 0.007 0.000 1.413 326 W HN 0.423 nan 8.180 nan 0.000 0.489 327 D N 1.453 122.040 120.400 0.311 0.000 2.455 327 D HA -0.120 4.521 4.640 0.001 0.000 0.241 327 D C 0.847 177.279 176.300 0.221 0.000 1.138 327 D CA 0.178 54.355 54.000 0.295 0.000 0.877 327 D CB 0.545 41.495 40.800 0.251 0.000 1.187 327 D HN 0.469 nan 8.370 nan 0.000 0.451 328 Y N 3.565 123.929 120.300 0.107 0.000 2.207 328 Y HA -0.253 4.298 4.550 0.001 0.000 0.287 328 Y C 1.965 177.843 175.900 -0.037 0.000 1.156 328 Y CA 1.884 59.979 58.100 -0.008 0.000 1.182 328 Y CB 0.013 38.506 38.460 0.055 0.000 0.979 328 Y HN 0.429 nan 8.280 nan 0.000 0.521 329 K N -0.034 120.260 120.400 -0.177 0.000 2.442 329 K HA 0.040 4.361 4.320 0.001 0.000 0.198 329 K C 1.589 178.060 176.600 -0.215 0.000 1.044 329 K CA 1.132 57.252 56.287 -0.279 0.000 0.948 329 K CB -0.353 32.097 32.500 -0.083 0.000 0.762 329 K HN 0.296 nan 8.250 nan 0.000 0.472 330 A N 1.137 123.869 122.820 -0.147 0.000 2.308 330 A HA 0.299 4.620 4.320 0.001 0.000 0.217 330 A C 0.423 177.879 177.584 -0.214 0.000 1.216 330 A CA -0.368 51.601 52.037 -0.114 0.000 0.864 330 A CB 0.048 19.055 19.000 0.010 0.000 0.902 330 A HN 0.195 nan 8.150 nan 0.000 0.499 331 L N 0.720 121.740 121.223 -0.339 0.000 2.333 331 L HA 0.457 4.797 4.340 0.001 0.000 0.269 331 L C -2.411 174.278 176.870 -0.301 0.000 1.010 331 L CA -2.487 52.101 54.840 -0.420 0.000 0.818 331 L CB 2.000 43.555 42.059 -0.839 0.000 1.306 331 L HN -0.008 nan 8.230 nan 0.000 0.430 332 P HA 0.160 nan 4.420 nan 0.000 0.277 332 P C -1.401 175.814 177.300 -0.142 0.000 1.240 332 P CA -0.560 62.484 63.100 -0.093 0.000 0.798 332 P CB 0.847 32.583 31.700 0.060 0.000 0.979 333 Q N 0.348 120.046 119.800 -0.170 0.000 2.368 333 Q HA 0.458 4.798 4.340 0.001 0.000 0.237 333 Q C 0.311 176.239 176.000 -0.119 0.000 0.987 333 Q CA -0.679 55.013 55.803 -0.184 0.000 0.896 333 Q CB 0.523 29.097 28.738 -0.274 0.000 1.241 333 Q HN 0.530 nan 8.270 nan 0.000 0.485 334 A N 0.729 123.483 122.820 -0.110 0.000 2.565 334 A HA 0.349 4.670 4.320 0.001 0.000 0.237 334 A C 1.211 178.749 177.584 -0.076 0.000 1.053 334 A CA 0.834 52.823 52.037 -0.080 0.000 0.755 334 A CB -0.711 18.245 19.000 -0.072 0.000 0.980 334 A HN 1.004 nan 8.150 nan 0.000 0.506 335 G N 0.490 109.256 108.800 -0.056 0.000 2.241 335 G HA2 0.151 4.112 3.960 0.001 0.000 0.244 335 G HA3 0.151 4.112 3.960 0.001 0.000 0.244 335 G C 0.557 175.432 174.900 -0.042 0.000 0.998 335 G CA 0.584 45.654 45.100 -0.050 0.000 0.621 335 G HN 2.240 nan 8.290 nan 0.000 0.519 336 A N -0.160 122.638 122.820 -0.037 0.000 2.295 336 A HA 0.838 5.159 4.320 0.001 0.000 0.318 336 A C 0.222 177.797 177.584 -0.016 0.000 1.134 336 A CA 0.707 52.737 52.037 -0.012 0.000 0.827 336 A CB 1.100 20.112 19.000 0.019 0.000 1.136 336 A HN 0.705 nan 8.150 nan 0.000 0.493 337 T N 1.752 116.295 114.554 -0.019 0.000 2.829 337 T HA 0.395 4.746 4.350 0.001 0.000 0.280 337 T C -0.409 174.112 174.700 -0.299 0.000 0.999 337 T CA -0.402 61.616 62.100 -0.137 0.000 0.983 337 T CB 1.137 69.923 68.868 -0.138 0.000 0.968 337 T HN 0.685 nan 8.240 nan 0.000 0.446 338 E N 2.105 122.109 120.200 -0.327 0.000 2.313 338 E HA 0.277 4.627 4.350 0.001 0.000 0.272 338 E C -0.464 175.713 176.600 -0.705 0.000 1.038 338 E CA -0.629 55.547 56.400 -0.373 0.000 0.863 338 E CB 0.667 30.264 29.700 -0.172 0.000 1.060 338 E HN 0.536 nan 8.360 nan 0.000 0.402 339 H N 0.427 119.231 119.070 -0.444 0.000 2.679 339 H HA 0.373 4.930 4.556 0.001 0.000 0.360 339 H C -0.939 174.141 175.328 -0.412 0.000 1.105 339 H CA -0.628 55.128 56.048 -0.487 0.000 1.196 339 H CB 1.645 30.916 29.762 -0.818 0.000 1.636 339 H HN 0.161 nan 8.280 nan 0.000 0.531 340 V N 3.985 123.842 119.914 -0.097 0.000 2.555 340 V HA 0.304 4.424 4.120 0.001 0.000 0.302 340 V C 0.090 176.182 176.094 -0.003 0.000 1.038 340 V CA -0.729 61.536 62.300 -0.058 0.000 0.887 340 V CB 2.271 34.064 31.823 -0.050 0.000 0.991 340 V HN 0.515 nan 8.190 nan 0.000 0.434 341 L N 6.713 127.937 121.223 0.002 0.000 2.445 341 L HA 0.346 4.687 4.340 0.001 0.000 0.252 341 L C -1.386 175.473 176.870 -0.019 0.000 1.105 341 L CA -1.365 53.476 54.840 0.001 0.000 0.943 341 L CB 1.824 43.875 42.059 -0.013 0.000 1.277 341 L HN 0.476 nan 8.230 nan 0.000 0.465 342 P HA -0.183 nan 4.420 nan 0.000 0.218 342 P C 0.523 177.834 177.300 0.019 0.000 1.148 342 P CA 1.214 64.316 63.100 0.003 0.000 0.822 342 P CB 0.447 32.150 31.700 0.006 0.000 0.784 343 D N -0.200 120.205 120.400 0.008 0.000 2.371 343 D HA -0.018 4.623 4.640 0.001 0.000 0.221 343 D C 1.680 178.026 176.300 0.077 0.000 0.986 343 D CA 0.665 54.668 54.000 0.005 0.000 0.899 343 D CB -0.176 40.601 40.800 -0.040 0.000 0.902 343 D HN 0.433 nan 8.370 nan 0.000 0.530 344 I N -4.272 116.337 120.570 0.065 0.000 4.154 344 I HA 0.249 4.420 4.170 0.001 0.000 0.334 344 I C 0.037 176.159 176.117 0.009 0.000 1.371 344 I CA -0.295 61.063 61.300 0.097 0.000 1.110 344 I CB 0.015 38.007 38.000 -0.014 0.000 1.085 344 I HN -0.277 nan 8.210 nan 0.000 0.398 345 M N 1.733 121.334 119.600 0.000 0.000 2.350 345 M HA -0.189 4.291 4.480 0.001 0.000 0.190 345 M C -0.155 176.093 176.300 -0.087 0.000 0.710 345 M CA 0.838 56.106 55.300 -0.054 0.000 0.495 345 M CB -1.567 30.965 32.600 -0.114 0.000 1.136 345 M HN 0.690 nan 8.290 nan 0.000 0.901 346 A N 0.459 123.219 122.820 -0.101 0.000 2.539 346 A HA 0.956 5.277 4.320 0.001 0.000 0.296 346 A C -0.102 177.446 177.584 -0.059 0.000 1.073 346 A CA 0.110 52.080 52.037 -0.112 0.000 0.700 346 A CB 1.858 20.684 19.000 -0.291 0.000 1.296 346 A HN 0.679 nan 8.150 nan 0.000 0.405 347 S N -0.318 115.368 115.700 -0.023 0.000 2.618 347 S HA 0.940 5.411 4.470 0.001 0.000 0.277 347 S C -0.929 173.680 174.600 0.014 0.000 1.138 347 S CA -0.523 57.639 58.200 -0.064 0.000 0.844 347 S CB 1.444 64.523 63.200 -0.201 0.000 1.127 347 S HN 1.986 nan 8.310 nan 0.000 0.474 348 Y N -1.631 118.578 120.300 -0.153 0.000 2.641 348 Y HA 0.784 5.334 4.550 0.001 0.000 0.333 348 Y C -0.878 175.022 175.900 -0.000 0.000 1.174 348 Y CA -0.923 57.116 58.100 -0.101 0.000 1.057 348 Y CB 0.658 39.183 38.460 0.108 0.000 1.322 348 Y HN 0.952 nan 8.280 nan 0.000 0.457 349 S N 1.363 117.232 115.700 0.282 0.000 2.593 349 S HA 0.766 5.236 4.470 0.001 0.000 0.297 349 S C -1.721 173.161 174.600 0.469 0.000 1.112 349 S CA -0.596 57.764 58.200 0.266 0.000 1.043 349 S CB 2.093 65.503 63.200 0.349 0.000 1.054 349 S HN 0.929 nan 8.310 nan 0.000 0.516 350 Y N 0.931 121.387 120.300 0.259 0.000 2.433 350 Y HA 0.498 5.049 4.550 0.001 0.000 0.337 350 Y C -1.740 174.285 175.900 0.208 0.000 1.026 350 Y CA -1.010 57.271 58.100 0.301 0.000 1.037 350 Y CB 1.982 40.705 38.460 0.438 0.000 1.245 350 Y HN 0.852 nan 8.280 nan 0.000 0.443 351 D N 4.445 124.547 120.400 -0.497 0.000 2.461 351 D HA 0.410 5.051 4.640 0.001 0.000 0.240 351 D C 0.334 176.267 176.300 -0.611 0.000 1.094 351 D CA 0.195 53.993 54.000 -0.336 0.000 0.868 351 D CB 1.753 42.472 40.800 -0.136 0.000 1.062 351 D HN 0.792 nan 8.370 nan 0.000 0.530 352 A N 2.803 125.388 122.820 -0.391 0.000 2.015 352 A HA -0.137 4.184 4.320 0.001 0.000 0.219 352 A C 2.036 179.579 177.584 -0.068 0.000 1.163 352 A CA 1.987 53.924 52.037 -0.167 0.000 0.646 352 A CB -0.579 18.510 19.000 0.148 0.000 0.806 352 A HN 0.643 nan 8.150 nan 0.000 0.448 353 T N -0.370 114.144 114.554 -0.067 0.000 2.821 353 T HA -0.164 4.186 4.350 0.001 0.000 0.267 353 T C 1.226 175.910 174.700 -0.028 0.000 1.046 353 T CA 1.494 63.576 62.100 -0.029 0.000 1.139 353 T CB -0.489 68.362 68.868 -0.029 0.000 0.871 353 T HN 0.627 nan 8.240 nan 0.000 0.454 354 N N 0.487 119.155 118.700 -0.052 0.000 2.187 354 N HA 0.129 4.870 4.740 0.001 0.000 0.212 354 N C -0.047 175.485 175.510 0.036 0.000 1.152 354 N CA -0.329 52.713 53.050 -0.014 0.000 0.872 354 N CB -0.122 38.339 38.487 -0.044 0.000 1.025 354 N HN 0.495 nan 8.380 nan 0.000 0.514 355 K N -0.158 120.222 120.400 -0.034 0.000 3.096 355 K HA -0.212 4.109 4.320 0.001 0.000 0.266 355 K C -1.181 175.526 176.600 0.178 0.000 1.043 355 K CA 0.385 56.696 56.287 0.039 0.000 0.758 355 K CB -1.865 30.750 32.500 0.191 0.000 1.260 355 K HN 0.270 nan 8.250 nan 0.000 0.481 356 F N 1.220 121.088 119.950 -0.137 0.000 2.415 356 F HA 0.478 5.006 4.527 0.001 0.000 0.348 356 F C -0.248 175.599 175.800 0.078 0.000 1.119 356 F CA -1.427 56.578 58.000 0.008 0.000 1.069 356 F CB 0.953 39.928 39.000 -0.042 0.000 1.124 356 F HN 0.073 nan 8.300 nan 0.000 0.472 357 L N 7.409 128.574 121.223 -0.097 0.000 2.346 357 L HA 0.695 5.035 4.340 0.001 0.000 0.276 357 L C -1.477 175.342 176.870 -0.084 0.000 1.006 357 L CA -0.462 54.457 54.840 0.132 0.000 0.817 357 L CB 1.418 43.628 42.059 0.252 0.000 1.272 357 L HN 0.499 nan 8.230 nan 0.000 0.421 358 I N 3.422 124.065 120.570 0.123 0.000 2.466 358 I HA 0.334 4.505 4.170 0.001 0.000 0.289 358 I C -0.422 175.918 176.117 0.371 0.000 1.026 358 I CA -0.620 60.775 61.300 0.158 0.000 1.078 358 I CB 2.038 40.110 38.000 0.120 0.000 1.249 358 I HN 0.621 nan 8.210 nan 0.000 0.429 359 S N 7.069 122.964 115.700 0.325 0.000 2.410 359 S HA 0.610 5.080 4.470 0.001 0.000 0.304 359 S C -0.969 173.826 174.600 0.325 0.000 1.095 359 S CA -0.267 58.115 58.200 0.303 0.000 1.089 359 S CB -0.075 63.291 63.200 0.278 0.000 0.968 359 S HN 0.486 nan 8.310 nan 0.000 0.480 360 Y N 0.894 121.286 120.300 0.153 0.000 2.638 360 Y HA 0.648 5.199 4.550 0.001 0.000 0.335 360 Y C -1.270 174.671 175.900 0.068 0.000 1.155 360 Y CA -1.544 56.603 58.100 0.078 0.000 1.046 360 Y CB 0.388 38.930 38.460 0.137 0.000 1.303 360 Y HN 0.267 nan 8.280 nan 0.000 0.460 361 D N 2.348 122.794 120.400 0.076 0.000 2.225 361 D HA 0.211 4.851 4.640 0.001 0.000 0.248 361 D C -0.476 175.835 176.300 0.017 0.000 1.096 361 D CA -0.063 53.917 54.000 -0.035 0.000 0.863 361 D CB 0.990 41.762 40.800 -0.047 0.000 1.156 361 D HN 0.702 nan 8.370 nan 0.000 0.450 362 N N 1.521 120.218 118.700 -0.005 0.000 2.530 362 N HA 0.368 5.109 4.740 0.001 0.000 0.283 362 N C -2.328 173.218 175.510 0.061 0.000 1.238 362 N CA -1.658 51.473 53.050 0.136 0.000 0.971 362 N CB -0.178 38.381 38.487 0.120 0.000 1.195 362 N HN -0.100 nan 8.380 nan 0.000 0.583 363 P HA -0.177 nan 4.420 nan 0.000 0.218 363 P C 1.348 178.676 177.300 0.047 0.000 1.148 363 P CA 1.610 64.756 63.100 0.077 0.000 0.822 363 P CB 0.199 31.962 31.700 0.105 0.000 0.784 364 Q N -0.235 119.587 119.800 0.037 0.000 2.084 364 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 364 Q C 1.845 177.852 176.000 0.012 0.000 0.978 364 Q CA 1.611 57.426 55.803 0.021 0.000 0.844 364 Q CB -0.508 28.234 28.738 0.007 0.000 0.898 364 Q HN 0.028 nan 8.270 nan 0.000 0.426 365 V N 0.956 120.869 119.914 -0.002 0.000 2.427 365 V HA -0.239 3.882 4.120 0.001 0.000 0.248 365 V C 2.352 178.449 176.094 0.006 0.000 1.051 365 V CA 1.626 63.918 62.300 -0.013 0.000 1.048 365 V CB -0.948 30.852 31.823 -0.038 0.000 0.666 365 V HN 0.528 nan 8.190 nan 0.000 0.456 366 A N 0.258 123.092 122.820 0.023 0.000 1.902 366 A HA -0.231 4.090 4.320 0.001 0.000 0.217 366 A C 2.114 179.737 177.584 0.065 0.000 1.181 366 A CA 1.957 54.031 52.037 0.062 0.000 0.623 366 A CB -0.633 18.414 19.000 0.078 0.000 0.818 366 A HN 0.581 nan 8.150 nan 0.000 0.443 367 N N 0.088 118.819 118.700 0.051 0.000 2.120 367 N HA -0.101 4.640 4.740 0.001 0.000 0.188 367 N C 1.738 177.276 175.510 0.047 0.000 1.024 367 N CA 1.420 54.500 53.050 0.049 0.000 0.852 367 N CB -0.413 38.099 38.487 0.041 0.000 1.003 367 N HN 0.510 nan 8.380 nan 0.000 0.424 368 L N 1.314 122.560 121.223 0.038 0.000 2.046 368 L HA -0.142 4.198 4.340 0.001 0.000 0.208 368 L C 2.237 179.142 176.870 0.059 0.000 1.077 368 L CA 1.236 56.103 54.840 0.044 0.000 0.747 368 L CB -0.270 41.802 42.059 0.023 0.000 0.896 368 L HN 0.099 nan 8.230 nan 0.000 0.432 369 K N -0.608 119.812 120.400 0.033 0.000 2.211 369 K HA -0.085 4.236 4.320 0.001 0.000 0.203 369 K C 2.248 178.903 176.600 0.092 0.000 1.050 369 K CA 1.210 57.525 56.287 0.047 0.000 0.945 369 K CB -0.031 32.470 32.500 0.001 0.000 0.732 369 K HN 0.189 nan 8.250 nan 0.000 0.451 370 S N 0.359 116.094 115.700 0.059 0.000 2.371 370 S HA -0.078 4.392 4.470 0.001 0.000 0.224 370 S C 2.098 176.706 174.600 0.014 0.000 1.029 370 S CA 1.251 59.461 58.200 0.017 0.000 0.978 370 S CB -0.305 62.911 63.200 0.026 0.000 0.833 370 S HN 0.554 nan 8.310 nan 0.000 0.466 371 G N 0.031 108.866 108.800 0.058 0.000 2.432 371 G HA2 -0.244 3.717 3.960 0.001 0.000 0.219 371 G HA3 -0.244 3.717 3.960 0.001 0.000 0.219 371 G C 1.252 176.221 174.900 0.115 0.000 1.135 371 G CA 0.752 45.895 45.100 0.071 0.000 0.767 371 G HN 0.524 nan 8.290 nan 0.000 0.550 372 Y N 1.134 121.433 120.300 -0.001 0.000 2.163 372 Y HA -0.028 4.523 4.550 0.001 0.000 0.288 372 Y C 2.598 178.489 175.900 -0.015 0.000 1.136 372 Y CA 1.183 59.285 58.100 0.003 0.000 1.147 372 Y CB -0.240 38.206 38.460 -0.022 0.000 0.987 372 Y HN 0.171 nan 8.280 nan 0.000 0.509 373 I N 0.300 120.880 120.570 0.017 0.000 2.163 373 I HA -0.383 3.788 4.170 0.001 0.000 0.243 373 I C 2.361 178.432 176.117 -0.077 0.000 1.085 373 I CA 1.814 63.055 61.300 -0.097 0.000 1.347 373 I CB -0.378 37.540 38.000 -0.136 0.000 1.044 373 I HN 0.205 nan 8.210 nan 0.000 0.408 374 K N 0.444 120.803 120.400 -0.068 0.000 2.057 374 K HA -0.148 4.173 4.320 0.001 0.000 0.206 374 K C 2.292 178.917 176.600 0.042 0.000 1.050 374 K CA 1.841 58.152 56.287 0.041 0.000 0.935 374 K CB -0.338 32.181 32.500 0.031 0.000 0.715 374 K HN 0.426 nan 8.250 nan 0.000 0.439 375 S N 1.042 116.739 115.700 -0.005 0.000 2.399 375 S HA -0.109 4.362 4.470 0.001 0.000 0.231 375 S C 1.805 176.365 174.600 -0.066 0.000 1.022 375 S CA 0.944 59.135 58.200 -0.014 0.000 0.983 375 S CB -0.146 63.062 63.200 0.013 0.000 0.803 375 S HN 0.083 nan 8.310 nan 0.000 0.480 376 L N 1.364 122.492 121.223 -0.158 0.000 2.567 376 L HA 0.428 4.769 4.340 0.001 0.000 0.225 376 L C 1.679 178.501 176.870 -0.081 0.000 1.119 376 L CA 0.796 55.531 54.840 -0.176 0.000 0.871 376 L CB -0.704 41.134 42.059 -0.368 0.000 1.036 376 L HN 0.585 nan 8.230 nan 0.000 0.459 377 G N 0.229 109.024 108.800 -0.008 0.000 2.246 377 G HA2 -0.266 3.695 3.960 0.001 0.000 0.273 377 G HA3 -0.266 3.695 3.960 0.001 0.000 0.273 377 G C 0.379 175.303 174.900 0.040 0.000 1.055 377 G CA 0.163 45.291 45.100 0.046 0.000 0.851 377 G HN 0.246 nan 8.290 nan 0.000 0.500 378 L N -0.840 120.409 121.223 0.044 0.000 2.474 378 L HA 0.418 4.759 4.340 0.001 0.000 0.259 378 L C 2.051 178.979 176.870 0.098 0.000 1.232 378 L CA 0.333 55.181 54.840 0.014 0.000 0.821 378 L CB 0.319 42.349 42.059 -0.048 0.000 1.108 378 L HN 0.216 nan 8.230 nan 0.000 0.495 379 G N -0.455 108.364 108.800 0.032 0.000 2.679 379 G HA2 0.367 4.328 3.960 0.001 0.000 0.212 379 G HA3 0.367 4.328 3.960 0.001 0.000 0.212 379 G C 0.587 175.508 174.900 0.035 0.000 1.137 379 G CA 0.697 45.803 45.100 0.009 0.000 0.787 379 G HN 0.999 nan 8.290 nan 0.000 0.534 380 G N -1.531 107.318 108.800 0.082 0.000 2.278 380 G HA2 0.528 4.489 3.960 0.001 0.000 0.265 380 G HA3 0.528 4.489 3.960 0.001 0.000 0.265 380 G C -1.095 173.731 174.900 -0.123 0.000 1.329 380 G CA -0.208 44.913 45.100 0.035 0.000 1.017 380 G HN 1.164 nan 8.290 nan 0.000 0.472 381 A N -0.469 122.218 122.820 -0.222 0.000 2.401 381 A HA 0.903 5.223 4.320 0.001 0.000 0.310 381 A C -0.294 176.953 177.584 -0.561 0.000 1.075 381 A CA -0.239 51.507 52.037 -0.486 0.000 0.746 381 A CB 1.906 20.481 19.000 -0.708 0.000 1.277 381 A HN 1.778 nan 8.150 nan 0.000 0.425 382 M N 2.414 121.651 119.600 -0.604 0.000 2.518 382 M HA 0.568 5.049 4.480 0.001 0.000 0.300 382 M C -2.314 173.829 176.300 -0.263 0.000 1.175 382 M CA -0.482 54.681 55.300 -0.228 0.000 0.890 382 M CB 1.643 34.303 32.600 0.100 0.000 1.710 382 M HN 0.797 nan 8.290 nan 0.000 0.453 383 W N 3.278 124.771 121.300 0.321 0.000 2.936 383 W HA 0.432 5.093 4.660 0.001 0.000 0.338 383 W C -1.307 175.475 176.519 0.439 0.000 1.121 383 W CA -0.663 56.880 57.345 0.330 0.000 1.209 383 W CB 1.688 31.255 29.460 0.177 0.000 1.420 383 W HN 0.698 nan 8.180 nan 0.000 0.516 384 W N 4.933 126.505 121.300 0.453 0.000 2.538 384 W HA 0.341 5.002 4.660 0.001 0.000 0.322 384 W C -1.348 175.332 176.519 0.268 0.000 1.028 384 W CA -0.580 56.941 57.345 0.292 0.000 1.228 384 W CB 1.660 31.156 29.460 0.060 0.000 1.356 384 W HN 0.555 nan 8.180 nan 0.000 0.452 385 D N 0.985 121.218 120.400 -0.278 0.000 2.477 385 D HA 0.313 4.953 4.640 0.001 0.000 0.234 385 D C 0.974 177.077 176.300 -0.328 0.000 1.048 385 D CA -0.428 53.168 54.000 -0.674 0.000 0.959 385 D CB 1.763 41.716 40.800 -1.412 0.000 1.408 385 D HN 0.097 nan 8.370 nan 0.000 0.496 386 S N 0.169 115.697 115.700 -0.287 0.000 2.440 386 S HA -0.266 4.205 4.470 0.001 0.000 0.238 386 S C 1.798 176.098 174.600 -0.501 0.000 1.010 386 S CA 1.300 59.388 58.200 -0.187 0.000 0.972 386 S CB -1.006 62.265 63.200 0.118 0.000 0.774 386 S HN 0.604 nan 8.310 nan 0.000 0.501 387 S N 1.695 116.906 115.700 -0.816 0.000 2.481 387 S HA 0.009 4.480 4.470 0.001 0.000 0.231 387 S C 1.602 175.947 174.600 -0.424 0.000 0.996 387 S CA 0.654 58.200 58.200 -1.090 0.000 0.942 387 S CB -0.643 62.070 63.200 -0.812 0.000 0.768 387 S HN 0.772 nan 8.310 nan 0.000 0.520 388 S N -0.112 115.473 115.700 -0.191 0.000 2.568 388 S HA 0.280 4.750 4.470 0.001 0.000 0.232 388 S C -0.135 174.530 174.600 0.110 0.000 0.975 388 S CA -0.580 57.639 58.200 0.031 0.000 0.949 388 S CB -0.199 63.098 63.200 0.163 0.000 0.829 388 S HN 0.392 nan 8.310 nan 0.000 0.479 389 D N 2.305 122.734 120.400 0.048 0.000 2.354 389 D HA 0.334 4.975 4.640 0.001 0.000 0.247 389 D C 0.007 176.376 176.300 0.114 0.000 1.138 389 D CA -0.170 53.918 54.000 0.148 0.000 0.958 389 D CB 0.884 41.676 40.800 -0.013 0.000 1.144 389 D HN 0.168 nan 8.370 nan 0.000 0.458 390 K N -0.202 120.300 120.400 0.170 0.000 2.127 390 K HA 0.391 4.712 4.320 0.001 0.000 0.240 390 K C 0.194 176.819 176.600 0.042 0.000 1.024 390 K CA -0.587 55.716 56.287 0.028 0.000 0.918 390 K CB 0.814 33.289 32.500 -0.041 0.000 1.108 390 K HN 0.565 nan 8.250 nan 0.000 0.485 391 T N -2.204 112.359 114.554 0.016 0.000 2.948 391 T HA 0.667 5.017 4.350 0.001 0.000 0.285 391 T C 0.630 175.340 174.700 0.017 0.000 1.019 391 T CA -0.173 61.937 62.100 0.016 0.000 1.013 391 T CB 1.439 70.314 68.868 0.011 0.000 1.117 391 T HN 0.839 nan 8.240 nan 0.000 0.533 392 G N 1.030 109.839 108.800 0.014 0.000 2.593 392 G HA2 -0.257 3.704 3.960 0.001 0.000 0.237 392 G HA3 -0.257 3.704 3.960 0.001 0.000 0.237 392 G C 0.971 175.886 174.900 0.024 0.000 1.312 392 G CA 0.805 45.915 45.100 0.015 0.000 0.896 392 G HN 1.890 nan 8.290 nan 0.000 0.574 393 S N -0.768 114.947 115.700 0.026 0.000 2.423 393 S HA -0.035 4.435 4.470 0.001 0.000 0.231 393 S C 1.394 176.028 174.600 0.057 0.000 1.014 393 S CA 1.986 60.207 58.200 0.035 0.000 0.965 393 S CB 0.005 63.222 63.200 0.030 0.000 0.785 393 S HN 0.581 nan 8.310 nan 0.000 0.495 394 D N 1.918 122.361 120.400 0.071 0.000 2.363 394 D HA 0.108 4.748 4.640 0.001 0.000 0.226 394 D C 0.591 177.015 176.300 0.207 0.000 1.020 394 D CA 0.291 54.370 54.000 0.133 0.000 0.892 394 D CB -0.144 40.721 40.800 0.108 0.000 0.900 394 D HN 0.452 nan 8.370 nan 0.000 0.531 395 S N 0.507 116.280 115.700 0.122 0.000 2.525 395 S HA 0.034 4.505 4.470 0.001 0.000 0.285 395 S C 1.559 176.176 174.600 0.029 0.000 1.283 395 S CA -0.458 57.796 58.200 0.091 0.000 1.072 395 S CB 0.406 63.608 63.200 0.004 0.000 0.867 395 S HN 0.117 nan 8.310 nan 0.000 0.492 396 L N 5.437 126.628 121.223 -0.053 0.000 2.109 396 L HA -0.058 4.282 4.340 0.001 0.000 0.207 396 L C 2.200 178.967 176.870 -0.173 0.000 1.086 396 L CA 0.990 55.755 54.840 -0.124 0.000 0.760 396 L CB -0.441 41.477 42.059 -0.235 0.000 0.910 396 L HN 0.731 nan 8.230 nan 0.000 0.437 397 I N -0.286 119.983 120.570 -0.502 0.000 2.179 397 I HA -0.269 3.902 4.170 0.001 0.000 0.242 397 I C 2.509 178.512 176.117 -0.191 0.000 1.088 397 I CA 1.571 62.417 61.300 -0.756 0.000 1.357 397 I CB -0.469 36.980 38.000 -0.918 0.000 1.051 397 I HN 0.248 nan 8.210 nan 0.000 0.409 398 T N -0.077 114.412 114.554 -0.107 0.000 2.746 398 T HA -0.157 4.194 4.350 0.001 0.000 0.267 398 T C 1.897 176.620 174.700 0.039 0.000 1.039 398 T CA 1.939 64.036 62.100 -0.006 0.000 1.142 398 T CB -0.355 68.511 68.868 -0.003 0.000 0.866 398 T HN 0.355 nan 8.240 nan 0.000 0.444 399 T N 1.876 116.454 114.554 0.039 0.000 2.684 399 T HA -0.095 4.256 4.350 0.001 0.000 0.267 399 T C 2.169 176.929 174.700 0.101 0.000 1.036 399 T CA 1.092 63.231 62.100 0.065 0.000 1.148 399 T CB -0.548 68.359 68.868 0.065 0.000 0.863 399 T HN 0.145 nan 8.240 nan 0.000 0.436 400 V N 1.021 121.036 119.914 0.168 0.000 2.307 400 V HA -0.132 3.988 4.120 0.001 0.000 0.245 400 V C 2.666 178.883 176.094 0.205 0.000 1.045 400 V CA 1.237 63.676 62.300 0.230 0.000 1.024 400 V CB -0.676 31.432 31.823 0.476 0.000 0.651 400 V HN 0.299 nan 8.190 nan 0.000 0.449 401 V N 0.784 120.846 119.914 0.246 0.000 2.287 401 V HA -0.278 3.842 4.120 0.001 0.000 0.248 401 V C 2.367 178.526 176.094 0.109 0.000 1.053 401 V CA 2.293 64.742 62.300 0.248 0.000 1.027 401 V CB -0.883 31.108 31.823 0.279 0.000 0.646 401 V HN 0.572 nan 8.190 nan 0.000 0.447 402 N N 0.532 119.275 118.700 0.072 0.000 2.120 402 N HA -0.118 4.622 4.740 0.001 0.000 0.188 402 N C 1.840 177.370 175.510 0.034 0.000 1.024 402 N CA 1.713 54.784 53.050 0.034 0.000 0.852 402 N CB -0.573 37.932 38.487 0.030 0.000 1.003 402 N HN 0.501 nan 8.380 nan 0.000 0.424 403 A N 0.761 123.609 122.820 0.046 0.000 2.015 403 A HA 0.008 4.329 4.320 0.001 0.000 0.219 403 A C 2.206 179.796 177.584 0.010 0.000 1.163 403 A CA 0.726 52.783 52.037 0.032 0.000 0.646 403 A CB -0.546 18.479 19.000 0.040 0.000 0.806 403 A HN 0.231 nan 8.150 nan 0.000 0.448 404 L N -1.704 119.519 121.223 -0.000 0.000 2.478 404 L HA 0.115 4.455 4.340 0.001 0.000 0.223 404 L C 1.661 178.550 176.870 0.030 0.000 1.140 404 L CA 0.759 55.558 54.840 -0.069 0.000 0.842 404 L CB -0.089 41.883 42.059 -0.144 0.000 0.953 404 L HN 0.602 nan 8.230 nan 0.000 0.452 405 G N -1.132 107.689 108.800 0.034 0.000 2.198 405 G HA2 0.085 4.046 3.960 0.001 0.000 0.156 405 G HA3 0.085 4.046 3.960 0.001 0.000 0.156 405 G C 0.492 175.384 174.900 -0.014 0.000 1.012 405 G CA -0.330 44.791 45.100 0.034 0.000 0.692 405 G HN 0.715 nan 8.290 nan 0.000 0.492 406 G N -1.357 107.413 108.800 -0.050 0.000 2.756 406 G HA2 0.266 4.226 3.960 0.001 0.000 0.678 406 G HA3 0.266 4.226 3.960 0.001 0.000 0.678 406 G C 1.034 175.699 174.900 -0.391 0.000 1.349 406 G CA 0.858 45.868 45.100 -0.150 0.000 0.847 406 G HN 1.822 nan 8.290 nan 0.000 0.548 407 T N -2.039 112.178 114.554 -0.561 0.000 2.929 407 T HA 0.100 4.451 4.350 0.001 0.000 0.271 407 T C 2.543 176.862 174.700 -0.635 0.000 1.085 407 T CA 1.952 63.398 62.100 -1.090 0.000 1.125 407 T CB -0.383 68.117 68.868 -0.614 0.000 0.874 407 T HN 1.989 nan 8.240 nan 0.000 0.494 408 G N 1.611 110.234 108.800 -0.294 0.000 2.470 408 G HA2 -0.070 3.890 3.960 0.001 0.000 0.220 408 G HA3 -0.070 3.890 3.960 0.001 0.000 0.220 408 G C 1.510 176.380 174.900 -0.050 0.000 1.121 408 G CA 0.941 45.965 45.100 -0.126 0.000 0.766 408 G HN 0.775 nan 8.290 nan 0.000 0.553 409 V N -3.078 116.817 119.914 -0.032 0.000 3.649 409 V HA 0.416 4.537 4.120 0.001 0.000 0.275 409 V C 0.548 176.817 176.094 0.290 0.000 1.281 409 V CA -1.012 61.368 62.300 0.133 0.000 1.143 409 V CB -0.967 31.011 31.823 0.257 0.000 0.892 409 V HN -0.032 nan 8.190 nan 0.000 0.441 410 F N 2.279 122.295 119.950 0.110 0.000 2.506 410 F HA 0.351 4.878 4.527 0.001 0.000 0.351 410 F C 1.012 176.838 175.800 0.044 0.000 1.136 410 F CA -1.351 56.709 58.000 0.101 0.000 1.298 410 F CB 0.278 39.330 39.000 0.087 0.000 1.145 410 F HN 0.297 nan 8.300 nan 0.000 0.593 411 E N 2.239 122.564 120.200 0.208 0.000 2.413 411 E HA -0.013 4.338 4.350 0.001 0.000 0.263 411 E C -0.924 175.744 176.600 0.113 0.000 1.015 411 E CA -0.376 56.083 56.400 0.098 0.000 0.916 411 E CB 0.512 30.244 29.700 0.054 0.000 0.947 411 E HN 0.383 nan 8.360 nan 0.000 0.440 412 Q N 2.240 122.088 119.800 0.080 0.000 2.333 412 Q HA 0.327 4.667 4.340 0.001 0.000 0.265 412 Q C -1.195 174.834 176.000 0.049 0.000 0.989 412 Q CA -0.543 55.300 55.803 0.068 0.000 0.842 412 Q CB 1.875 30.647 28.738 0.057 0.000 1.262 412 Q HN 0.542 nan 8.270 nan 0.000 0.451 413 S N 2.084 117.808 115.700 0.039 0.000 2.584 413 S HA 0.206 4.677 4.470 0.001 0.000 0.282 413 S C -0.652 173.961 174.600 0.021 0.000 1.138 413 S CA -0.907 57.316 58.200 0.038 0.000 0.987 413 S CB 1.124 64.367 63.200 0.071 0.000 1.137 413 S HN 0.368 nan 8.310 nan 0.000 0.457 414 Q N 3.259 123.068 119.800 0.014 0.000 2.283 414 Q HA 0.089 4.429 4.340 0.001 0.000 0.301 414 Q C 0.634 176.641 176.000 0.011 0.000 1.063 414 Q CA 0.509 56.315 55.803 0.005 0.000 0.952 414 Q CB 0.251 28.989 28.738 -0.000 0.000 1.166 414 Q HN 0.907 nan 8.270 nan 0.000 0.381 415 N N 1.035 119.741 118.700 0.010 0.000 2.322 415 N HA 0.087 4.827 4.740 0.001 0.000 0.270 415 N C -0.509 175.040 175.510 0.065 0.000 1.286 415 N CA -0.411 52.667 53.050 0.046 0.000 0.948 415 N CB 0.499 39.003 38.487 0.028 0.000 1.164 415 N HN 0.403 nan 8.380 nan 0.000 0.551 416 E N -1.080 119.213 120.200 0.155 0.000 2.151 416 E HA 0.340 4.691 4.350 0.001 0.000 0.275 416 E C -0.470 176.269 176.600 0.233 0.000 0.936 416 E CA -0.358 56.137 56.400 0.159 0.000 0.777 416 E CB 0.732 30.598 29.700 0.277 0.000 1.108 416 E HN 0.649 nan 8.360 nan 0.000 0.401 417 L N 2.456 123.764 121.223 0.141 0.000 2.672 417 L HA 0.348 4.688 4.340 0.001 0.000 0.236 417 L C 0.107 177.178 176.870 0.335 0.000 1.092 417 L CA -0.085 54.906 54.840 0.251 0.000 0.887 417 L CB 0.481 42.598 42.059 0.096 0.000 1.168 417 L HN 0.509 nan 8.230 nan 0.000 0.502 418 D N -0.383 120.038 120.400 0.034 0.000 2.274 418 D HA 0.204 4.844 4.640 0.001 0.000 0.239 418 D C -1.174 174.920 176.300 -0.343 0.000 1.104 418 D CA -0.100 53.885 54.000 -0.026 0.000 0.840 418 D CB 0.597 41.375 40.800 -0.037 0.000 1.100 418 D HN -0.072 nan 8.370 nan 0.000 0.477 419 Y N 4.810 125.187 120.300 0.130 0.000 2.662 419 Y HA 0.250 4.801 4.550 0.001 0.000 0.358 419 Y C -1.547 174.398 175.900 0.076 0.000 1.041 419 Y CA -1.549 56.627 58.100 0.127 0.000 1.184 419 Y CB 1.586 40.082 38.460 0.059 0.000 1.114 419 Y HN 0.413 nan 8.280 nan 0.000 0.650 420 P HA -0.161 nan 4.420 nan 0.000 0.219 420 P C 0.801 178.146 177.300 0.074 0.000 1.146 420 P CA 1.490 64.630 63.100 0.067 0.000 0.808 420 P CB 0.404 32.118 31.700 0.023 0.000 0.779 421 V N -3.741 116.245 119.914 0.121 0.000 3.121 421 V HA 0.301 4.422 4.120 0.001 0.000 0.344 421 V C 0.816 176.950 176.094 0.066 0.000 1.390 421 V CA -0.633 61.722 62.300 0.091 0.000 1.177 421 V CB -0.704 31.189 31.823 0.117 0.000 1.163 421 V HN -0.008 nan 8.190 nan 0.000 0.484 422 S N 1.692 117.436 115.700 0.073 0.000 2.549 422 S HA 0.118 4.588 4.470 0.001 0.000 0.283 422 S C 1.360 175.902 174.600 -0.096 0.000 1.320 422 S CA 0.418 58.622 58.200 0.007 0.000 1.058 422 S CB 1.221 64.442 63.200 0.036 0.000 0.882 422 S HN 0.819 nan 8.310 nan 0.000 0.498 423 Q N 3.085 122.734 119.800 -0.250 0.000 2.436 423 Q HA -0.013 4.327 4.340 0.001 0.000 0.209 423 Q C -0.713 175.005 176.000 -0.471 0.000 0.965 423 Q CA 0.966 56.540 55.803 -0.382 0.000 0.910 423 Q CB -0.257 28.165 28.738 -0.526 0.000 0.980 423 Q HN 0.738 nan 8.270 nan 0.000 0.491 424 Y N 2.206 122.445 120.300 -0.103 0.000 2.383 424 Y HA 0.145 4.696 4.550 0.001 0.000 0.344 424 Y C 0.670 176.492 175.900 -0.130 0.000 0.986 424 Y CA -1.054 56.964 58.100 -0.136 0.000 1.175 424 Y CB 0.955 39.291 38.460 -0.207 0.000 1.152 424 Y HN 0.027 nan 8.280 nan 0.000 0.511 425 D N 1.833 122.250 120.400 0.028 0.000 2.104 425 D HA -0.218 4.422 4.640 0.001 0.000 0.194 425 D C 1.593 177.876 176.300 -0.029 0.000 0.994 425 D CA 1.821 55.819 54.000 -0.003 0.000 0.830 425 D CB -0.032 40.773 40.800 0.009 0.000 0.959 425 D HN 0.662 nan 8.370 nan 0.000 0.452 426 N N 1.579 120.246 118.700 -0.056 0.000 2.120 426 N HA -0.169 4.571 4.740 0.001 0.000 0.188 426 N C 2.103 177.500 175.510 -0.189 0.000 1.024 426 N CA 0.744 53.728 53.050 -0.110 0.000 0.852 426 N CB -1.039 37.354 38.487 -0.156 0.000 1.003 426 N HN 0.278 nan 8.380 nan 0.000 0.424 427 L N 0.147 121.217 121.223 -0.257 0.000 2.072 427 L HA 0.067 4.408 4.340 0.001 0.000 0.205 427 L C 2.896 179.606 176.870 -0.267 0.000 1.079 427 L CA 0.810 55.377 54.840 -0.454 0.000 0.752 427 L CB -0.216 41.540 42.059 -0.505 0.000 0.906 427 L HN 0.103 nan 8.230 nan 0.000 0.436 428 R N 0.108 120.546 120.500 -0.102 0.000 2.127 428 R HA -0.185 4.156 4.340 0.001 0.000 0.238 428 R C 1.214 177.513 176.300 -0.002 0.000 1.134 428 R CA 2.061 58.157 56.100 -0.008 0.000 0.975 428 R CB -0.295 30.007 30.300 0.004 0.000 0.865 428 R HN 0.529 nan 8.270 nan 0.000 0.447 429 N N -1.031 117.650 118.700 -0.031 0.000 2.314 429 N HA 0.101 4.842 4.740 0.001 0.000 0.200 429 N C 0.190 175.704 175.510 0.007 0.000 1.135 429 N CA 0.349 53.395 53.050 -0.006 0.000 0.835 429 N CB 1.050 39.533 38.487 -0.006 0.000 0.989 429 N HN 0.415 nan 8.380 nan 0.000 0.478 430 G N 1.172 109.969 108.800 -0.005 0.000 2.143 430 G HA2 -0.333 3.627 3.960 0.001 0.000 0.249 430 G HA3 -0.333 3.627 3.960 0.001 0.000 0.249 430 G C 0.362 175.330 174.900 0.113 0.000 0.981 430 G CA 0.104 45.267 45.100 0.105 0.000 0.665 430 G HN 0.311 nan 8.290 nan 0.000 0.528 431 M N -0.510 119.057 119.600 -0.054 0.000 2.573 431 M HA -0.140 4.341 4.480 0.001 0.000 0.184 431 M C 0.719 177.042 176.300 0.038 0.000 0.953 431 M CA 0.595 55.879 55.300 -0.026 0.000 0.592 431 M CB -1.105 31.518 32.600 0.037 0.000 1.151 431 M HN 0.583 nan 8.290 nan 0.000 0.850 432 Q N 0.000 119.813 119.800 0.022 0.000 2.315 432 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 432 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 432 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 432 Q HN 0.000 nan 8.270 nan 0.000 0.481