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 2zos_1_B DATA FIRST_RESID 2 DATA SEQUENCE IRLIFLDIDK TLIPGYEPDP AKPIIEELKD XGFEIIFNSS KTRAEQEYYR DATA SEQUENCE KELEVETPFI SENGSAIFIP KGYFPFDVKG KEVGNYIVIE LGIRVEKIRE DATA SEQUENCE ELKKLENIYG LKYYGNSTKE EIEKFTGXPP ELVPLAXERE YSETIFEWSR DATA SEQUENCE DGWEEVLVEG GFKVTXGSRF YTVHGNSDKG KAAKILLDFY KRLGQIESYA DATA SEQUENCE VGDSYNDFPX FEVVDKVFIV GSLKHKKAQN VSSIIDVLEV IK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.060 176.117 -0.096 0.000 1.063 2 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 2 I CB 0.000 38.047 38.000 0.078 0.000 1.214 3 R N 6.304 126.668 120.500 -0.227 0.000 2.494 3 R HA 0.836 5.176 4.340 -0.001 0.000 0.305 3 R C -1.287 174.859 176.300 -0.257 0.000 0.959 3 R CA -0.841 55.043 56.100 -0.360 0.000 0.864 3 R CB 2.353 32.061 30.300 -0.987 0.000 1.159 3 R HN 0.430 nan 8.270 nan 0.000 0.446 4 L N 3.828 125.038 121.223 -0.022 0.000 2.342 4 L HA 0.659 4.998 4.340 -0.001 0.000 0.271 4 L C -0.527 176.498 176.870 0.257 0.000 1.008 4 L CA -1.001 53.826 54.840 -0.021 0.000 0.818 4 L CB 2.172 44.062 42.059 -0.283 0.000 1.296 4 L HN 0.577 nan 8.230 nan 0.000 0.427 5 I N 1.417 122.038 120.570 0.086 0.000 2.512 5 I HA 0.410 4.579 4.170 -0.001 0.000 0.287 5 I C -1.354 174.719 176.117 -0.073 0.000 1.069 5 I CA -0.306 61.068 61.300 0.123 0.000 1.056 5 I CB 1.590 39.565 38.000 -0.042 0.000 1.229 5 I HN 0.324 nan 8.210 nan 0.000 0.429 6 F N 7.497 127.527 119.950 0.134 0.000 2.411 6 F HA 0.553 5.079 4.527 -0.001 0.000 0.350 6 F C -0.197 175.675 175.800 0.120 0.000 1.114 6 F CA -0.210 57.859 58.000 0.115 0.000 1.135 6 F CB 1.081 40.171 39.000 0.150 0.000 1.120 6 F HN 0.160 nan 8.300 nan 0.000 0.495 7 L N 2.455 123.831 121.223 0.254 0.000 2.350 7 L HA 0.520 4.860 4.340 -0.001 0.000 0.260 7 L C -0.730 176.349 176.870 0.348 0.000 1.015 7 L CA -1.012 53.981 54.840 0.254 0.000 0.821 7 L CB 2.235 44.405 42.059 0.184 0.000 1.370 7 L HN 0.454 nan 8.230 nan 0.000 0.416 8 D N 0.577 121.125 120.400 0.247 0.000 2.392 8 D HA 0.489 5.128 4.640 -0.001 0.000 0.246 8 D C -0.849 175.476 176.300 0.041 0.000 1.013 8 D CA -0.420 53.672 54.000 0.153 0.000 0.993 8 D CB 2.297 43.142 40.800 0.074 0.000 1.219 8 D HN 0.327 nan 8.370 nan 0.000 0.538 9 I N 2.606 123.090 120.570 -0.144 0.000 2.523 9 I HA 0.174 4.344 4.170 -0.001 0.000 0.281 9 I C -0.526 175.408 176.117 -0.304 0.000 1.126 9 I CA -0.357 60.722 61.300 -0.370 0.000 1.187 9 I CB 0.214 37.788 38.000 -0.710 0.000 1.478 9 I HN 0.266 nan 8.210 nan 0.000 0.522 10 D N 2.513 122.796 120.400 -0.195 0.000 3.224 10 D HA 0.311 4.950 4.640 -0.001 0.000 0.268 10 D C 0.763 176.977 176.300 -0.143 0.000 1.310 10 D CA -0.596 53.301 54.000 -0.171 0.000 1.035 10 D CB 0.520 41.262 40.800 -0.097 0.000 1.293 10 D HN -0.207 nan 8.370 nan 0.000 0.630 11 K N -0.483 119.855 120.400 -0.103 0.000 2.147 11 K HA 0.027 4.346 4.320 -0.001 0.000 0.205 11 K C 1.846 178.421 176.600 -0.042 0.000 1.049 11 K CA 1.619 57.862 56.287 -0.073 0.000 0.936 11 K CB -0.834 31.638 32.500 -0.046 0.000 0.722 11 K HN 0.390 nan 8.250 nan 0.000 0.446 12 T N 0.715 115.254 114.554 -0.025 0.000 2.849 12 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 12 T C 1.355 176.048 174.700 -0.012 0.000 1.066 12 T CA 1.239 63.337 62.100 -0.003 0.000 1.130 12 T CB -0.078 68.805 68.868 0.026 0.000 0.864 12 T HN 0.072 nan 8.240 nan 0.000 0.481 13 L N -1.037 120.168 121.223 -0.029 0.000 2.717 13 L HA 0.528 4.868 4.340 -0.001 0.000 0.239 13 L C -0.302 176.546 176.870 -0.037 0.000 1.086 13 L CA 0.516 55.342 54.840 -0.023 0.000 0.897 13 L CB 0.721 42.778 42.059 -0.004 0.000 1.214 13 L HN 0.079 nan 8.230 nan 0.000 0.508 14 I N -0.085 120.445 120.570 -0.066 0.000 2.499 14 I HA 0.304 4.474 4.170 -0.001 0.000 0.288 14 I C -1.818 174.266 176.117 -0.055 0.000 1.048 14 I CA -1.611 59.656 61.300 -0.056 0.000 1.062 14 I CB 2.080 40.025 38.000 -0.092 0.000 1.238 14 I HN -0.198 nan 8.210 nan 0.000 0.426 15 P HA -0.076 nan 4.420 nan 0.000 0.216 15 P C 0.783 178.071 177.300 -0.020 0.000 1.153 15 P CA 0.956 64.050 63.100 -0.009 0.000 0.848 15 P CB 0.435 32.145 31.700 0.016 0.000 0.787 16 G N -2.616 106.184 108.800 0.000 0.000 3.244 16 G HA2 0.173 4.133 3.960 -0.001 0.000 0.197 16 G HA3 0.173 4.133 3.960 -0.001 0.000 0.197 16 G C -0.440 174.403 174.900 -0.096 0.000 1.531 16 G CA 0.020 45.130 45.100 0.016 0.000 0.747 16 G HN 0.021 nan 8.290 nan 0.000 0.763 17 Y N 0.949 121.319 120.300 0.117 0.000 2.557 17 Y HA 0.401 4.950 4.550 -0.001 0.000 0.247 17 Y C 0.380 176.456 175.900 0.293 0.000 1.164 17 Y CA -0.578 57.648 58.100 0.210 0.000 1.218 17 Y CB 0.825 39.394 38.460 0.182 0.000 1.210 17 Y HN 0.047 nan 8.280 nan 0.000 0.529 18 E N 1.654 122.043 120.200 0.316 0.000 2.259 18 E HA 0.127 4.476 4.350 -0.001 0.000 0.281 18 E C -1.914 174.825 176.600 0.232 0.000 1.037 18 E CA -1.846 54.700 56.400 0.244 0.000 0.854 18 E CB 1.307 31.099 29.700 0.153 0.000 1.051 18 E HN 0.161 nan 8.360 nan 0.000 0.409 19 P HA -0.069 nan 4.420 nan 0.000 0.220 19 P C 0.619 177.967 177.300 0.080 0.000 1.152 19 P CA 0.588 63.795 63.100 0.178 0.000 0.812 19 P CB 0.442 32.173 31.700 0.051 0.000 0.792 20 D N 0.213 120.646 120.400 0.054 0.000 2.192 20 D HA -0.196 4.443 4.640 -0.001 0.000 0.189 20 D C -0.664 175.655 176.300 0.032 0.000 1.007 20 D CA 1.989 56.008 54.000 0.033 0.000 0.859 20 D CB -2.145 38.675 40.800 0.033 0.000 0.936 20 D HN 0.268 nan 8.370 nan 0.000 0.447 21 P HA -0.079 nan 4.420 nan 0.000 0.219 21 P C 1.065 178.377 177.300 0.021 0.000 1.146 21 P CA 1.696 64.812 63.100 0.026 0.000 0.808 21 P CB -0.048 31.669 31.700 0.028 0.000 0.779 22 A N -0.817 122.022 122.820 0.030 0.000 2.123 22 A HA -0.058 4.261 4.320 -0.001 0.000 0.214 22 A C 1.958 179.561 177.584 0.030 0.000 1.152 22 A CA 0.725 52.781 52.037 0.030 0.000 0.728 22 A CB -0.652 18.377 19.000 0.047 0.000 0.814 22 A HN 0.091 nan 8.150 nan 0.000 0.464 23 K N 0.086 120.502 120.400 0.027 0.000 2.034 23 K HA -0.175 4.145 4.320 -0.001 0.000 0.214 23 K C -0.777 175.828 176.600 0.008 0.000 1.051 23 K CA 2.043 58.341 56.287 0.019 0.000 0.931 23 K CB -1.238 31.268 32.500 0.010 0.000 0.715 23 K HN 0.325 nan 8.250 nan 0.000 0.446 24 P HA -0.160 nan 4.420 nan 0.000 0.216 24 P C 1.225 178.515 177.300 -0.017 0.000 1.150 24 P CA 1.054 64.150 63.100 -0.007 0.000 0.837 24 P CB 0.022 31.718 31.700 -0.008 0.000 0.786 25 I N -1.096 119.462 120.570 -0.020 0.000 2.202 25 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 25 I C 2.200 178.289 176.117 -0.047 0.000 1.091 25 I CA 1.388 62.663 61.300 -0.041 0.000 1.368 25 I CB -1.451 36.526 38.000 -0.038 0.000 1.058 25 I HN -0.053 nan 8.210 nan 0.000 0.410 26 I N 0.861 121.421 120.570 -0.017 0.000 2.163 26 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 26 I C 2.547 178.650 176.117 -0.023 0.000 1.085 26 I CA 1.388 62.678 61.300 -0.016 0.000 1.347 26 I CB -1.252 36.766 38.000 0.030 0.000 1.044 26 I HN 0.259 nan 8.210 nan 0.000 0.408 27 E N 0.473 120.666 120.200 -0.012 0.000 2.110 27 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 27 E C 2.054 178.646 176.600 -0.014 0.000 0.988 27 E CA 1.057 57.453 56.400 -0.008 0.000 0.804 27 E CB -0.214 29.484 29.700 -0.004 0.000 0.745 27 E HN 0.573 nan 8.360 nan 0.000 0.458 28 E N 0.530 120.712 120.200 -0.030 0.000 2.077 28 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 28 E C 2.287 178.861 176.600 -0.045 0.000 0.989 28 E CA 0.588 56.965 56.400 -0.037 0.000 0.800 28 E CB -0.036 29.631 29.700 -0.056 0.000 0.746 28 E HN 0.155 nan 8.360 nan 0.000 0.452 29 L N 0.567 121.739 121.223 -0.084 0.000 2.083 29 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 29 L C 2.572 179.466 176.870 0.041 0.000 1.083 29 L CA 1.262 56.031 54.840 -0.118 0.000 0.752 29 L CB -0.255 41.670 42.059 -0.223 0.000 0.899 29 L HN 0.081 nan 8.230 nan 0.000 0.433 30 K N -0.363 120.051 120.400 0.024 0.000 2.057 30 K HA -0.093 4.227 4.320 -0.001 0.000 0.207 30 K C 0.564 177.199 176.600 0.057 0.000 1.049 30 K CA 0.648 56.965 56.287 0.051 0.000 0.931 30 K CB -0.153 32.361 32.500 0.024 0.000 0.714 30 K HN 0.294 nan 8.250 nan 0.000 0.440 34 F N 1.364 121.274 119.950 -0.068 0.000 2.397 34 F HA 0.610 5.136 4.527 -0.001 0.000 0.331 34 F C 0.319 176.073 175.800 -0.077 0.000 1.090 34 F CA -0.805 57.142 58.000 -0.089 0.000 1.065 34 F CB 1.512 40.427 39.000 -0.141 0.000 1.184 34 F HN -0.155 nan 8.300 nan 0.000 0.499 35 E N 3.480 123.731 120.200 0.084 0.000 2.115 35 E HA 0.305 4.655 4.350 -0.001 0.000 0.282 35 E C -0.467 176.102 176.600 -0.051 0.000 0.987 35 E CA -0.231 56.192 56.400 0.038 0.000 0.797 35 E CB 1.406 31.133 29.700 0.046 0.000 1.086 35 E HN 0.450 nan 8.360 nan 0.000 0.397 36 I N 4.533 125.034 120.570 -0.114 0.000 2.312 36 I HA 0.230 4.399 4.170 -0.001 0.000 0.291 36 I C 0.311 176.186 176.117 -0.403 0.000 1.031 36 I CA -0.249 60.882 61.300 -0.282 0.000 1.293 36 I CB 0.444 38.229 38.000 -0.358 0.000 1.403 36 I HN 0.255 nan 8.210 nan 0.000 0.484 37 I N 6.913 127.233 120.570 -0.415 0.000 2.354 37 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 37 I C -0.381 175.649 176.117 -0.146 0.000 1.007 37 I CA -0.389 60.724 61.300 -0.311 0.000 1.167 37 I CB 0.716 38.423 38.000 -0.489 0.000 1.320 37 I HN 0.372 nan 8.210 nan 0.000 0.458 38 F N 5.022 125.049 119.950 0.129 0.000 2.438 38 F HA 0.232 4.759 4.527 -0.001 0.000 0.356 38 F C 0.787 176.730 175.800 0.239 0.000 1.099 38 F CA -0.153 57.936 58.000 0.149 0.000 1.185 38 F CB 0.667 39.722 39.000 0.091 0.000 1.115 38 F HN 0.471 nan 8.300 nan 0.000 0.526 39 N N 2.693 121.648 118.700 0.425 0.000 2.609 39 N HA 0.232 4.971 4.740 -0.001 0.000 0.268 39 N C -1.244 174.389 175.510 0.204 0.000 1.106 39 N CA -0.200 53.043 53.050 0.322 0.000 0.823 39 N CB 1.255 39.953 38.487 0.352 0.000 1.263 39 N HN 0.643 nan 8.380 nan 0.000 0.533 40 S N 0.915 116.716 115.700 0.168 0.000 2.720 40 S HA 0.467 4.936 4.470 -0.001 0.000 0.287 40 S C 0.565 175.200 174.600 0.059 0.000 1.168 40 S CA -0.439 57.809 58.200 0.081 0.000 0.832 40 S CB 0.864 64.091 63.200 0.046 0.000 1.166 40 S HN 0.093 nan 8.310 nan 0.000 0.493 41 S N 0.442 116.155 115.700 0.023 0.000 2.481 41 S HA 0.112 4.581 4.470 -0.001 0.000 0.231 41 S C 0.581 175.221 174.600 0.066 0.000 0.996 41 S CA 0.441 58.656 58.200 0.025 0.000 0.942 41 S CB -0.440 62.768 63.200 0.013 0.000 0.768 41 S HN 0.545 nan 8.310 nan 0.000 0.520 42 K N 2.513 122.954 120.400 0.068 0.000 2.319 42 K HA 0.121 4.441 4.320 -0.001 0.000 0.265 42 K C 0.788 177.452 176.600 0.106 0.000 1.000 42 K CA 0.033 56.369 56.287 0.082 0.000 0.943 42 K CB 0.251 32.785 32.500 0.057 0.000 0.950 42 K HN 0.288 nan 8.250 nan 0.000 0.485 43 T N -1.484 113.121 114.554 0.085 0.000 2.766 43 T HA 0.053 4.403 4.350 -0.001 0.000 0.295 43 T C 1.262 176.018 174.700 0.092 0.000 1.024 43 T CA -0.499 61.655 62.100 0.089 0.000 1.018 43 T CB 1.100 69.979 68.868 0.019 0.000 1.002 43 T HN 0.719 nan 8.240 nan 0.000 0.532 44 R N 0.634 121.185 120.500 0.085 0.000 2.081 44 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 44 R C 2.514 178.781 176.300 -0.054 0.000 1.131 44 R CA 1.550 57.648 56.100 -0.002 0.000 0.960 44 R CB -1.091 29.030 30.300 -0.298 0.000 0.856 44 R HN 0.818 nan 8.270 nan 0.000 0.436 45 A N 1.060 123.865 122.820 -0.024 0.000 1.883 45 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 45 A C 1.956 179.546 177.584 0.010 0.000 1.186 45 A CA 1.827 53.856 52.037 -0.013 0.000 0.624 45 A CB -0.526 18.466 19.000 -0.013 0.000 0.822 45 A HN 0.577 nan 8.150 nan 0.000 0.444 46 E N -0.554 119.668 120.200 0.038 0.000 2.051 46 E HA -0.222 4.128 4.350 -0.001 0.000 0.192 46 E C 2.338 179.042 176.600 0.175 0.000 0.991 46 E CA 1.377 57.848 56.400 0.118 0.000 0.799 46 E CB -0.212 29.578 29.700 0.150 0.000 0.748 46 E HN 0.726 nan 8.360 nan 0.000 0.449 47 Q N 0.530 120.351 119.800 0.036 0.000 2.119 47 Q HA -0.175 4.165 4.340 -0.001 0.000 0.201 47 Q C 1.949 177.829 176.000 -0.199 0.000 0.972 47 Q CA 1.040 56.783 55.803 -0.100 0.000 0.847 47 Q CB -0.027 28.561 28.738 -0.250 0.000 0.903 47 Q HN 0.344 nan 8.270 nan 0.000 0.433 48 E N -0.081 119.990 120.200 -0.214 0.000 2.153 48 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 48 E C 1.630 178.192 176.600 -0.063 0.000 0.988 48 E CA 0.947 57.247 56.400 -0.168 0.000 0.811 48 E CB -0.132 29.527 29.700 -0.069 0.000 0.746 48 E HN 0.362 nan 8.360 nan 0.000 0.466 49 Y N 0.300 120.511 120.300 -0.148 0.000 2.114 49 Y HA -0.289 4.260 4.550 -0.001 0.000 0.284 49 Y C 1.736 177.478 175.900 -0.263 0.000 1.143 49 Y CA 1.619 59.588 58.100 -0.219 0.000 1.135 49 Y CB -0.547 37.724 38.460 -0.314 0.000 0.980 49 Y HN 0.013 nan 8.280 nan 0.000 0.499 50 Y N 0.147 120.291 120.300 -0.260 0.000 2.242 50 Y HA -0.172 4.378 4.550 -0.001 0.000 0.291 50 Y C 2.649 178.389 175.900 -0.267 0.000 1.137 50 Y CA 1.798 59.678 58.100 -0.367 0.000 1.181 50 Y CB -0.356 37.903 38.460 -0.336 0.000 0.989 50 Y HN 0.004 nan 8.280 nan 0.000 0.527 51 R N 0.281 120.750 120.500 -0.053 0.000 2.081 51 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 51 R C 2.101 178.387 176.300 -0.025 0.000 1.131 51 R CA 1.650 57.770 56.100 0.033 0.000 0.960 51 R CB -0.206 30.077 30.300 -0.028 0.000 0.856 51 R HN 0.298 nan 8.270 nan 0.000 0.436 52 K N 0.197 120.537 120.400 -0.101 0.000 2.057 52 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 52 K C 1.943 178.462 176.600 -0.135 0.000 1.050 52 K CA 0.946 57.174 56.287 -0.098 0.000 0.935 52 K CB 0.094 32.536 32.500 -0.096 0.000 0.715 52 K HN 0.096 nan 8.250 nan 0.000 0.439 53 E N 0.742 120.786 120.200 -0.259 0.000 2.150 53 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 53 E C 1.708 178.239 176.600 -0.116 0.000 0.985 53 E CA 0.978 57.225 56.400 -0.255 0.000 0.814 53 E CB 0.106 29.517 29.700 -0.482 0.000 0.752 53 E HN 0.333 nan 8.360 nan 0.000 0.466 54 L N 0.150 121.340 121.223 -0.056 0.000 2.640 54 L HA 0.124 4.464 4.340 -0.001 0.000 0.230 54 L C -0.010 176.878 176.870 0.031 0.000 1.123 54 L CA -0.003 54.850 54.840 0.022 0.000 0.900 54 L CB -0.066 42.058 42.059 0.110 0.000 1.146 54 L HN -0.034 nan 8.230 nan 0.000 0.484 55 E N -0.083 120.123 120.200 0.010 0.000 2.389 55 E HA -0.173 4.177 4.350 -0.001 0.000 0.243 55 E C -0.512 176.111 176.600 0.037 0.000 1.154 55 E CA -0.056 56.354 56.400 0.016 0.000 0.723 55 E CB -1.482 28.224 29.700 0.009 0.000 1.261 55 E HN 0.150 nan 8.360 nan 0.000 0.390 56 V N 0.852 120.804 119.914 0.062 0.000 2.394 56 V HA 0.146 4.266 4.120 -0.001 0.000 0.282 56 V C 0.906 177.041 176.094 0.067 0.000 1.031 56 V CA 0.001 62.339 62.300 0.063 0.000 0.881 56 V CB 1.557 33.443 31.823 0.104 0.000 0.982 56 V HN 0.232 nan 8.190 nan 0.000 0.451 57 E N 1.837 122.074 120.200 0.062 0.000 2.734 57 E HA 0.132 4.481 4.350 -0.001 0.000 0.211 57 E C 0.418 177.049 176.600 0.051 0.000 0.991 57 E CA -0.183 56.268 56.400 0.085 0.000 1.065 57 E CB 0.877 30.629 29.700 0.087 0.000 1.047 57 E HN 0.865 nan 8.360 nan 0.000 0.470 58 T N -1.353 113.189 114.554 -0.021 0.000 2.810 58 T HA 0.370 4.719 4.350 -0.001 0.000 0.277 58 T C -2.469 172.117 174.700 -0.189 0.000 0.973 58 T CA -2.018 59.912 62.100 -0.283 0.000 0.949 58 T CB 0.990 69.751 68.868 -0.177 0.000 1.075 58 T HN -0.264 nan 8.240 nan 0.000 0.537 59 P HA 0.395 nan 4.420 nan 0.000 0.272 59 P C -0.872 176.540 177.300 0.187 0.000 1.230 59 P CA -0.397 62.639 63.100 -0.107 0.000 0.788 59 P CB 0.167 31.768 31.700 -0.166 0.000 0.949 60 F N -0.997 119.019 119.950 0.110 0.000 2.643 60 F HA 0.757 5.284 4.527 -0.001 0.000 0.314 60 F C -1.364 174.583 175.800 0.246 0.000 1.096 60 F CA -1.319 56.790 58.000 0.183 0.000 0.953 60 F CB 1.127 40.252 39.000 0.209 0.000 1.345 60 F HN -0.001 nan 8.300 nan 0.000 0.468 61 I N 2.222 123.024 120.570 0.388 0.000 2.466 61 I HA 0.510 4.680 4.170 -0.001 0.000 0.289 61 I C -0.628 175.685 176.117 0.328 0.000 1.026 61 I CA -0.708 60.738 61.300 0.242 0.000 1.078 61 I CB 2.270 40.386 38.000 0.194 0.000 1.249 61 I HN 0.854 nan 8.210 nan 0.000 0.429 62 S N 3.200 119.088 115.700 0.313 0.000 2.648 62 S HA 0.496 4.965 4.470 -0.001 0.000 0.305 62 S C -0.176 174.542 174.600 0.196 0.000 1.094 62 S CA -0.548 57.843 58.200 0.318 0.000 0.983 62 S CB 1.672 65.148 63.200 0.460 0.000 1.101 62 S HN 0.731 nan 8.310 nan 0.000 0.514 63 E N 1.133 121.435 120.200 0.170 0.000 2.210 63 E HA -0.256 4.094 4.350 -0.001 0.000 0.201 63 E C -0.672 175.943 176.600 0.024 0.000 1.339 63 E CA 0.638 57.109 56.400 0.117 0.000 0.699 63 E CB -2.276 27.552 29.700 0.212 0.000 1.126 63 E HN 0.850 nan 8.360 nan 0.000 0.355 64 N N -1.048 117.643 118.700 -0.016 0.000 2.727 64 N HA -0.259 4.481 4.740 -0.001 0.000 0.251 64 N C 0.650 176.107 175.510 -0.088 0.000 1.040 64 N CA 0.486 53.478 53.050 -0.096 0.000 0.712 64 N CB -0.972 37.382 38.487 -0.221 0.000 0.912 64 N HN 0.794 nan 8.380 nan 0.000 0.545 65 G N -1.681 107.091 108.800 -0.047 0.000 2.148 65 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.254 65 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.254 65 G C 0.876 175.710 174.900 -0.111 0.000 0.981 65 G CA 0.537 45.596 45.100 -0.068 0.000 0.670 65 G HN 0.494 nan 8.290 nan 0.000 0.528 66 S N -0.437 115.189 115.700 -0.124 0.000 2.453 66 S HA 0.495 4.964 4.470 -0.001 0.000 0.231 66 S C 1.067 175.330 174.600 -0.562 0.000 1.005 66 S CA 1.550 59.586 58.200 -0.274 0.000 0.949 66 S CB 0.135 63.227 63.200 -0.180 0.000 0.774 66 S HN 1.903 nan 8.310 nan 0.000 0.510 67 A N 0.526 123.094 122.820 -0.419 0.000 2.566 67 A HA 0.694 5.013 4.320 -0.001 0.000 0.297 67 A C -1.358 175.950 177.584 -0.460 0.000 1.059 67 A CA -0.694 51.005 52.037 -0.565 0.000 0.691 67 A CB 0.945 19.485 19.000 -0.765 0.000 1.282 67 A HN 0.218 nan 8.150 nan 0.000 0.401 68 I N 1.549 121.802 120.570 -0.528 0.000 2.378 68 I HA 0.436 4.606 4.170 -0.001 0.000 0.291 68 I C -1.291 174.429 176.117 -0.661 0.000 0.992 68 I CA -0.285 60.789 61.300 -0.377 0.000 1.154 68 I CB 1.347 39.280 38.000 -0.112 0.000 1.315 68 I HN 0.540 nan 8.210 nan 0.000 0.448 69 F N 6.797 126.425 119.950 -0.537 0.000 2.388 69 F HA 0.512 5.039 4.527 -0.001 0.000 0.358 69 F C 0.137 175.704 175.800 -0.389 0.000 1.122 69 F CA -0.475 57.116 58.000 -0.682 0.000 1.056 69 F CB 1.069 39.111 39.000 -1.597 0.000 1.155 69 F HN 0.193 nan 8.300 nan 0.000 0.461 70 I N 5.665 126.262 120.570 0.046 0.000 2.355 70 I HA 0.319 4.489 4.170 -0.001 0.000 0.288 70 I C -2.419 173.836 176.117 0.230 0.000 0.999 70 I CA -2.307 59.045 61.300 0.087 0.000 1.163 70 I CB 1.544 39.616 38.000 0.120 0.000 1.316 70 I HN 0.266 nan 8.210 nan 0.000 0.454 71 P HA 0.019 nan 4.420 nan 0.000 0.266 71 P C -0.790 176.566 177.300 0.094 0.000 1.195 71 P CA -0.145 63.069 63.100 0.190 0.000 0.768 71 P CB 0.403 32.182 31.700 0.132 0.000 0.838 72 K N 2.200 122.622 120.400 0.038 0.000 2.451 72 K HA 0.266 4.585 4.320 -0.001 0.000 0.280 72 K C 1.355 177.962 176.600 0.012 0.000 1.020 72 K CA 0.851 57.152 56.287 0.024 0.000 1.008 72 K CB -0.319 32.181 32.500 -0.000 0.000 0.917 72 K HN 0.819 nan 8.250 nan 0.000 0.478 73 G N 2.090 110.890 108.800 -0.000 0.000 2.199 73 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.254 73 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.254 73 G C 0.577 175.444 174.900 -0.056 0.000 0.982 73 G CA 0.483 45.566 45.100 -0.028 0.000 0.632 73 G HN 0.747 nan 8.290 nan 0.000 0.529 74 Y N 0.475 120.664 120.300 -0.184 0.000 2.163 74 Y HA 0.440 4.989 4.550 -0.001 0.000 0.288 74 Y C 1.232 176.895 175.900 -0.394 0.000 1.136 74 Y CA 1.178 59.095 58.100 -0.306 0.000 1.147 74 Y CB -0.080 38.115 38.460 -0.441 0.000 0.987 74 Y HN 0.240 nan 8.280 nan 0.000 0.509 75 F N 1.820 121.571 119.950 -0.332 0.000 2.379 75 F HA 0.286 4.812 4.527 -0.000 0.000 0.332 75 F C -1.203 174.209 175.800 -0.647 0.000 1.096 75 F CA -2.386 55.175 58.000 -0.731 0.000 1.105 75 F CB 0.967 39.238 39.000 -1.215 0.000 1.189 75 F HN -0.040 nan 8.300 nan 0.000 0.515 76 P HA 0.020 nan 4.420 nan 0.000 0.255 76 P C -0.938 176.321 177.300 -0.069 0.000 1.301 76 P CA 0.579 63.581 63.100 -0.163 0.000 0.817 76 P CB -0.342 31.328 31.700 -0.050 0.000 1.259 77 F N -1.810 118.150 119.950 0.015 0.000 2.650 77 F HA 0.667 5.193 4.527 -0.001 0.000 0.320 77 F C -0.564 175.206 175.800 -0.050 0.000 1.091 77 F CA -2.488 55.488 58.000 -0.041 0.000 0.962 77 F CB 0.095 39.035 39.000 -0.099 0.000 1.363 77 F HN -0.377 nan 8.300 nan 0.000 0.482 78 D N 0.570 121.120 120.400 0.251 0.000 2.345 78 D HA 0.507 5.146 4.640 -0.001 0.000 0.247 78 D C -1.179 175.192 176.300 0.119 0.000 1.108 78 D CA 0.046 54.121 54.000 0.125 0.000 0.894 78 D CB 1.369 42.206 40.800 0.062 0.000 1.203 78 D HN 0.529 nan 8.370 nan 0.000 0.430 79 V N 4.203 124.126 119.914 0.015 0.000 2.483 79 V HA 0.264 4.383 4.120 -0.001 0.000 0.297 79 V C -0.107 175.947 176.094 -0.067 0.000 1.027 79 V CA -0.980 61.248 62.300 -0.120 0.000 0.855 79 V CB 1.716 33.406 31.823 -0.222 0.000 0.995 79 V HN 0.508 nan 8.190 nan 0.000 0.424 80 K N 3.273 123.639 120.400 -0.057 0.000 2.322 80 K HA 0.660 4.980 4.320 -0.001 0.000 0.283 80 K C 0.454 177.063 176.600 0.015 0.000 1.042 80 K CA 0.220 56.504 56.287 -0.005 0.000 0.958 80 K CB 1.195 33.700 32.500 0.010 0.000 0.984 80 K HN 0.995 nan 8.250 nan 0.000 0.473 81 G N 1.515 110.328 108.800 0.022 0.000 2.320 81 G HA2 0.095 4.055 3.960 -0.001 0.000 0.296 81 G HA3 0.095 4.055 3.960 -0.001 0.000 0.296 81 G C -1.765 173.156 174.900 0.034 0.000 1.306 81 G CA -0.927 44.189 45.100 0.028 0.000 0.836 81 G HN 0.448 nan 8.290 nan 0.000 0.517 82 K N 0.535 120.957 120.400 0.036 0.000 2.249 82 K HA 0.354 4.673 4.320 -0.001 0.000 0.280 82 K C -0.258 176.391 176.600 0.081 0.000 1.033 82 K CA -0.205 56.116 56.287 0.056 0.000 0.946 82 K CB 0.642 33.180 32.500 0.063 0.000 1.005 82 K HN 0.452 nan 8.250 nan 0.000 0.469 83 E N 2.772 123.024 120.200 0.086 0.000 2.194 83 E HA 0.183 4.532 4.350 -0.001 0.000 0.284 83 E C -1.096 175.587 176.600 0.139 0.000 1.035 83 E CA -0.551 55.913 56.400 0.107 0.000 0.836 83 E CB 1.577 31.324 29.700 0.078 0.000 1.070 83 E HN 0.213 nan 8.360 nan 0.000 0.401 84 V N 3.325 123.362 119.914 0.205 0.000 2.524 84 V HA 0.408 4.527 4.120 -0.001 0.000 0.297 84 V C 0.763 177.029 176.094 0.286 0.000 1.035 84 V CA -0.040 62.408 62.300 0.248 0.000 0.867 84 V CB 1.010 33.031 31.823 0.330 0.000 1.004 84 V HN 1.031 nan 8.190 nan 0.000 0.426 85 G N 4.614 113.520 108.800 0.177 0.000 2.622 85 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.307 85 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.307 85 G C 0.712 175.623 174.900 0.018 0.000 1.226 85 G CA 0.786 45.950 45.100 0.108 0.000 0.997 85 G HN 0.785 nan 8.290 nan 0.000 0.551 86 N N 0.996 119.591 118.700 -0.174 0.000 2.327 86 N HA 0.284 5.023 4.740 -0.001 0.000 0.231 86 N C -0.696 174.606 175.510 -0.346 0.000 1.130 86 N CA 0.201 53.086 53.050 -0.275 0.000 0.845 86 N CB -0.066 38.210 38.487 -0.352 0.000 1.073 86 N HN 0.506 nan 8.380 nan 0.000 0.496 87 Y N -0.668 119.709 120.300 0.127 0.000 2.602 87 Y HA 0.541 5.091 4.550 -0.001 0.000 0.342 87 Y C 0.135 176.100 175.900 0.109 0.000 1.029 87 Y CA -0.995 57.191 58.100 0.143 0.000 1.080 87 Y CB 1.590 40.206 38.460 0.261 0.000 1.284 87 Y HN -0.212 nan 8.280 nan 0.000 0.485 88 I N 2.418 123.149 120.570 0.269 0.000 2.362 88 I HA 0.431 4.601 4.170 -0.001 0.000 0.289 88 I C -1.116 175.049 176.117 0.080 0.000 0.994 88 I CA -0.864 60.519 61.300 0.138 0.000 1.158 88 I CB 1.309 39.362 38.000 0.088 0.000 1.315 88 I HN 0.218 nan 8.210 nan 0.000 0.451 89 V N 6.852 126.773 119.914 0.012 0.000 2.459 89 V HA 0.413 4.533 4.120 -0.001 0.000 0.295 89 V C 0.028 176.028 176.094 -0.156 0.000 1.029 89 V CA -0.674 61.508 62.300 -0.197 0.000 0.874 89 V CB 2.134 33.818 31.823 -0.232 0.000 0.985 89 V HN 0.403 nan 8.190 nan 0.000 0.438 90 I N 3.710 124.147 120.570 -0.222 0.000 2.307 90 I HA 0.373 4.543 4.170 -0.001 0.000 0.287 90 I C 0.443 176.421 176.117 -0.232 0.000 1.054 90 I CA -0.251 60.979 61.300 -0.117 0.000 1.218 90 I CB 0.850 38.847 38.000 -0.004 0.000 1.398 90 I HN 0.716 nan 8.210 nan 0.000 0.475 91 E N 6.319 126.413 120.200 -0.177 0.000 2.229 91 E HA 0.305 4.655 4.350 -0.001 0.000 0.283 91 E C 0.327 176.812 176.600 -0.191 0.000 1.030 91 E CA -0.197 56.062 56.400 -0.234 0.000 0.836 91 E CB 1.821 31.479 29.700 -0.070 0.000 1.068 91 E HN 0.531 nan 8.360 nan 0.000 0.401 92 L N 1.680 122.742 121.223 -0.269 0.000 2.878 92 L HA 0.266 4.606 4.340 -0.001 0.000 0.253 92 L C 1.065 177.855 176.870 -0.135 0.000 1.135 92 L CA -0.196 54.543 54.840 -0.169 0.000 0.943 92 L CB 0.612 42.576 42.059 -0.159 0.000 1.307 92 L HN 0.499 nan 8.230 nan 0.000 0.545 93 G N 0.238 108.924 108.800 -0.190 0.000 2.736 93 G HA2 0.647 4.606 3.960 -0.001 0.000 0.229 93 G HA3 0.647 4.606 3.960 -0.001 0.000 0.229 93 G C -0.543 174.410 174.900 0.089 0.000 1.380 93 G CA -0.562 44.516 45.100 -0.036 0.000 1.040 93 G HN -0.071 nan 8.290 nan 0.000 0.568 94 I N 0.529 121.216 120.570 0.195 0.000 2.412 94 I HA 0.337 4.507 4.170 -0.001 0.000 0.296 94 I C 0.397 176.701 176.117 0.313 0.000 0.987 94 I CA -0.633 60.788 61.300 0.202 0.000 1.180 94 I CB 1.803 39.893 38.000 0.151 0.000 1.340 94 I HN 0.257 nan 8.210 nan 0.000 0.455 95 R N 3.268 123.908 120.500 0.233 0.000 2.570 95 R HA 0.016 4.356 4.340 -0.001 0.000 0.277 95 R C 1.131 177.476 176.300 0.074 0.000 1.039 95 R CA -0.094 56.069 56.100 0.105 0.000 1.065 95 R CB 0.911 31.246 30.300 0.058 0.000 0.964 95 R HN 0.558 nan 8.270 nan 0.000 0.428 96 V N 3.228 123.130 119.914 -0.020 0.000 2.568 96 V HA -0.235 3.885 4.120 -0.001 0.000 0.253 96 V C 2.135 178.246 176.094 0.028 0.000 1.072 96 V CA 2.197 64.508 62.300 0.018 0.000 1.084 96 V CB -0.445 31.366 31.823 -0.019 0.000 0.676 96 V HN 0.812 nan 8.190 nan 0.000 0.469 97 E N -0.517 119.695 120.200 0.019 0.000 2.085 97 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 97 E C 2.154 178.784 176.600 0.051 0.000 0.994 97 E CA 1.226 57.646 56.400 0.032 0.000 0.801 97 E CB 0.018 29.735 29.700 0.028 0.000 0.743 97 E HN 0.482 nan 8.360 nan 0.000 0.453 98 K N 0.326 120.778 120.400 0.087 0.000 2.097 98 K HA -0.084 4.236 4.320 -0.001 0.000 0.205 98 K C 2.201 178.883 176.600 0.137 0.000 1.050 98 K CA 0.758 57.129 56.287 0.140 0.000 0.938 98 K CB -0.264 32.355 32.500 0.198 0.000 0.718 98 K HN 0.317 nan 8.250 nan 0.000 0.442 99 I N 0.677 121.315 120.570 0.112 0.000 2.226 99 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 99 I C 2.383 178.374 176.117 -0.211 0.000 1.100 99 I CA 1.211 62.464 61.300 -0.079 0.000 1.374 99 I CB -0.209 37.788 38.000 -0.005 0.000 1.057 99 I HN 0.105 nan 8.210 nan 0.000 0.413 100 R N 0.650 121.088 120.500 -0.103 0.000 2.148 100 R HA -0.134 4.206 4.340 -0.001 0.000 0.227 100 R C 2.083 178.340 176.300 -0.071 0.000 1.103 100 R CA 1.035 57.074 56.100 -0.101 0.000 0.983 100 R CB -0.183 30.128 30.300 0.018 0.000 0.874 100 R HN 0.483 nan 8.270 nan 0.000 0.451 101 E N 0.260 120.435 120.200 -0.042 0.000 2.106 101 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 101 E C 1.761 178.325 176.600 -0.060 0.000 0.984 101 E CA 1.047 57.437 56.400 -0.017 0.000 0.806 101 E CB 0.052 29.765 29.700 0.022 0.000 0.750 101 E HN 0.202 nan 8.360 nan 0.000 0.458 102 E N 1.252 121.361 120.200 -0.152 0.000 2.072 102 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 102 E C 1.965 178.430 176.600 -0.224 0.000 0.982 102 E CA 0.732 56.996 56.400 -0.226 0.000 0.803 102 E CB -0.142 29.244 29.700 -0.524 0.000 0.755 102 E HN 0.180 nan 8.360 nan 0.000 0.453 103 L N 0.289 121.334 121.223 -0.297 0.000 2.141 103 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 103 L C 2.436 179.247 176.870 -0.098 0.000 1.094 103 L CA 1.324 55.972 54.840 -0.319 0.000 0.763 103 L CB -0.442 41.186 42.059 -0.719 0.000 0.908 103 L HN 0.117 nan 8.230 nan 0.000 0.437 104 K N 1.099 121.482 120.400 -0.028 0.000 2.113 104 K HA -0.212 4.108 4.320 -0.001 0.000 0.208 104 K C 1.929 178.555 176.600 0.044 0.000 1.047 104 K CA 1.618 57.940 56.287 0.057 0.000 0.928 104 K CB -0.011 32.517 32.500 0.047 0.000 0.716 104 K HN 0.167 nan 8.250 nan 0.000 0.446 105 K N -0.203 120.207 120.400 0.016 0.000 2.288 105 K HA 0.006 4.325 4.320 -0.001 0.000 0.201 105 K C 1.689 178.330 176.600 0.068 0.000 1.048 105 K CA 1.094 57.402 56.287 0.034 0.000 0.956 105 K CB 0.086 32.600 32.500 0.023 0.000 0.746 105 K HN 0.179 nan 8.250 nan 0.000 0.461 106 L N -0.020 121.246 121.223 0.072 0.000 2.515 106 L HA 0.075 4.414 4.340 -0.001 0.000 0.223 106 L C 2.276 179.257 176.870 0.185 0.000 1.079 106 L CA 0.101 55.047 54.840 0.178 0.000 0.857 106 L CB -0.141 41.987 42.059 0.115 0.000 1.050 106 L HN 0.180 nan 8.230 nan 0.000 0.476 107 E N 1.511 121.781 120.200 0.116 0.000 2.095 107 E HA -0.291 4.058 4.350 -0.001 0.000 0.212 107 E C 1.232 177.889 176.600 0.095 0.000 1.044 107 E CA 2.066 58.546 56.400 0.134 0.000 0.857 107 E CB 0.091 29.886 29.700 0.158 0.000 0.764 107 E HN 0.450 nan 8.360 nan 0.000 0.462 108 N N -0.328 118.412 118.700 0.066 0.000 2.336 108 N HA 0.070 4.810 4.740 -0.001 0.000 0.189 108 N C 1.394 176.899 175.510 -0.010 0.000 1.113 108 N CA 0.350 53.416 53.050 0.028 0.000 0.858 108 N CB 0.349 38.846 38.487 0.017 0.000 0.970 108 N HN 0.346 nan 8.380 nan 0.000 0.471 109 I N -0.926 119.632 120.570 -0.021 0.000 2.731 109 I HA -0.070 4.100 4.170 -0.001 0.000 0.260 109 I C 0.556 176.441 176.117 -0.387 0.000 1.138 109 I CA 0.757 61.929 61.300 -0.213 0.000 1.461 109 I CB 0.149 37.992 38.000 -0.261 0.000 1.128 109 I HN -0.027 nan 8.210 nan 0.000 0.438 110 Y N 0.664 120.996 120.300 0.054 0.000 2.531 110 Y HA 0.387 4.936 4.550 -0.001 0.000 0.249 110 Y C 1.466 177.395 175.900 0.049 0.000 1.168 110 Y CA -0.167 57.982 58.100 0.083 0.000 1.226 110 Y CB 0.366 38.883 38.460 0.094 0.000 1.177 110 Y HN 0.167 nan 8.280 nan 0.000 0.527 111 G N 1.706 110.572 108.800 0.111 0.000 2.338 111 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.296 111 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.296 111 G C -0.135 174.803 174.900 0.062 0.000 1.040 111 G CA -0.028 45.117 45.100 0.075 0.000 1.004 111 G HN 0.329 nan 8.290 nan 0.000 0.509 112 L N -0.276 120.969 121.223 0.038 0.000 2.380 112 L HA 0.474 4.813 4.340 -0.001 0.000 0.273 112 L C 0.477 177.373 176.870 0.043 0.000 1.138 112 L CA -0.232 54.607 54.840 -0.000 0.000 0.832 112 L CB 0.869 42.895 42.059 -0.055 0.000 1.124 112 L HN -0.032 nan 8.230 nan 0.000 0.454 113 K N 4.033 124.448 120.400 0.024 0.000 2.463 113 K HA 0.504 4.824 4.320 -0.001 0.000 0.255 113 K C -1.074 175.547 176.600 0.035 0.000 0.942 113 K CA -0.487 55.769 56.287 -0.051 0.000 0.814 113 K CB 2.190 34.688 32.500 -0.004 0.000 1.122 113 K HN 0.480 nan 8.250 nan 0.000 0.425 114 Y N -1.630 118.677 120.300 0.013 0.000 2.818 114 Y HA 0.319 4.869 4.550 -0.001 0.000 0.322 114 Y C 1.155 177.134 175.900 0.131 0.000 1.323 114 Y CA -1.204 56.863 58.100 -0.055 0.000 1.090 114 Y CB 0.171 38.559 38.460 -0.121 0.000 1.328 114 Y HN 0.336 nan 8.280 nan 0.000 0.482 115 Y N 0.830 121.351 120.300 0.368 0.000 2.128 115 Y HA -0.097 4.453 4.550 -0.001 0.000 0.284 115 Y C 2.573 178.562 175.900 0.148 0.000 1.154 115 Y CA 2.201 60.473 58.100 0.287 0.000 1.149 115 Y CB -0.681 37.924 38.460 0.241 0.000 0.976 115 Y HN 0.964 nan 8.280 nan 0.000 0.505 116 G N 0.127 109.167 108.800 0.400 0.000 2.462 116 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.220 116 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.220 116 G C 1.024 175.909 174.900 -0.025 0.000 1.121 116 G CA 1.313 46.556 45.100 0.239 0.000 0.758 116 G HN 0.515 nan 8.290 nan 0.000 0.559 117 N N -0.884 117.599 118.700 -0.361 0.000 2.351 117 N HA 0.186 4.925 4.740 -0.001 0.000 0.254 117 N C -0.412 174.970 175.510 -0.213 0.000 1.241 117 N CA -0.355 52.490 53.050 -0.340 0.000 0.883 117 N CB 0.534 38.681 38.487 -0.566 0.000 1.202 117 N HN -0.024 nan 8.380 nan 0.000 0.512 118 S N -0.253 115.385 115.700 -0.104 0.000 2.566 118 S HA 0.613 5.082 4.470 -0.001 0.000 0.298 118 S C -0.161 174.416 174.600 -0.037 0.000 1.083 118 S CA -0.674 57.498 58.200 -0.046 0.000 0.978 118 S CB 1.824 65.040 63.200 0.028 0.000 1.073 118 S HN 0.427 nan 8.310 nan 0.000 0.491 119 T N -0.355 114.153 114.554 -0.076 0.000 2.874 119 T HA 0.387 4.737 4.350 -0.001 0.000 0.281 119 T C 0.987 175.632 174.700 -0.091 0.000 0.994 119 T CA -0.694 61.361 62.100 -0.075 0.000 1.015 119 T CB 0.556 69.367 68.868 -0.095 0.000 1.028 119 T HN 0.532 nan 8.240 nan 0.000 0.523 120 K N 0.622 120.982 120.400 -0.067 0.000 2.103 120 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 120 K C 2.294 178.817 176.600 -0.129 0.000 1.048 120 K CA 1.669 57.914 56.287 -0.069 0.000 0.930 120 K CB -0.079 32.390 32.500 -0.053 0.000 0.716 120 K HN 0.718 nan 8.250 nan 0.000 0.444 121 E N 1.475 121.588 120.200 -0.145 0.000 2.077 121 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 121 E C 1.756 178.183 176.600 -0.287 0.000 0.989 121 E CA 1.295 57.585 56.400 -0.182 0.000 0.800 121 E CB -0.366 29.241 29.700 -0.155 0.000 0.746 121 E HN 0.473 nan 8.360 nan 0.000 0.452 122 E N 0.804 120.796 120.200 -0.345 0.000 2.072 122 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 122 E C 2.364 178.478 176.600 -0.809 0.000 0.985 122 E CA 0.765 56.788 56.400 -0.628 0.000 0.801 122 E CB -0.205 29.184 29.700 -0.518 0.000 0.750 122 E HN 0.252 nan 8.360 nan 0.000 0.452 123 I N 1.262 121.552 120.570 -0.466 0.000 2.286 123 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 123 I C 2.638 178.543 176.117 -0.354 0.000 1.115 123 I CA 1.103 62.136 61.300 -0.444 0.000 1.392 123 I CB -0.204 37.671 38.000 -0.208 0.000 1.065 123 I HN 0.132 nan 8.210 nan 0.000 0.418 124 E N 1.268 121.308 120.200 -0.266 0.000 2.051 124 E HA -0.314 4.036 4.350 -0.001 0.000 0.192 124 E C 2.128 178.605 176.600 -0.205 0.000 0.991 124 E CA 1.495 57.779 56.400 -0.193 0.000 0.799 124 E CB 0.105 29.704 29.700 -0.168 0.000 0.748 124 E HN 0.165 nan 8.360 nan 0.000 0.449 125 K N 0.219 120.431 120.400 -0.314 0.000 2.026 125 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 125 K C 1.813 178.309 176.600 -0.175 0.000 1.048 125 K CA 1.657 57.771 56.287 -0.287 0.000 0.929 125 K CB -0.520 31.720 32.500 -0.435 0.000 0.713 125 K HN 0.175 nan 8.250 nan 0.000 0.439 126 F N 0.144 119.932 119.950 -0.270 0.000 2.069 126 F HA -0.249 4.277 4.527 -0.001 0.000 0.298 126 F C 2.523 178.292 175.800 -0.053 0.000 1.113 126 F CA 1.449 59.275 58.000 -0.290 0.000 1.214 126 F CB -0.602 37.824 39.000 -0.956 0.000 0.978 126 F HN 0.276 nan 8.300 nan 0.000 0.474 127 T N -2.401 112.187 114.554 0.056 0.000 3.009 127 T HA 0.425 4.775 4.350 -0.001 0.000 0.258 127 T C 1.227 176.038 174.700 0.185 0.000 1.063 127 T CA 0.487 62.712 62.100 0.209 0.000 1.139 127 T CB -0.331 68.637 68.868 0.167 0.000 0.890 127 T HN 0.537 nan 8.240 nan 0.000 0.471 131 P HA -0.186 nan 4.420 nan 0.000 0.216 131 P C 0.911 178.135 177.300 -0.127 0.000 1.150 131 P CA 1.292 64.315 63.100 -0.128 0.000 0.843 131 P CB 0.364 32.000 31.700 -0.107 0.000 0.787 132 E N -0.778 119.337 120.200 -0.141 0.000 2.153 132 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 132 E C 1.685 178.164 176.600 -0.202 0.000 0.988 132 E CA 0.953 57.260 56.400 -0.156 0.000 0.811 132 E CB -0.753 28.852 29.700 -0.159 0.000 0.746 132 E HN 0.292 nan 8.360 nan 0.000 0.466 133 L N -0.476 120.621 121.223 -0.211 0.000 2.585 133 L HA 0.081 4.420 4.340 -0.001 0.000 0.226 133 L C 1.779 178.585 176.870 -0.106 0.000 1.113 133 L CA -0.117 54.593 54.840 -0.217 0.000 0.876 133 L CB 0.149 42.084 42.059 -0.207 0.000 1.072 133 L HN 0.007 nan 8.230 nan 0.000 0.468 134 V N 1.199 121.065 119.914 -0.081 0.000 2.324 134 V HA -0.195 3.924 4.120 -0.001 0.000 0.250 134 V C -0.061 176.036 176.094 0.006 0.000 1.060 134 V CA 2.107 64.399 62.300 -0.013 0.000 1.042 134 V CB -1.366 30.438 31.823 -0.032 0.000 0.650 134 V HN 0.363 nan 8.190 nan 0.000 0.450 135 P HA -0.128 nan 4.420 nan 0.000 0.218 135 P C 1.773 179.055 177.300 -0.030 0.000 1.148 135 P CA 1.337 64.421 63.100 -0.027 0.000 0.822 135 P CB -0.043 31.628 31.700 -0.049 0.000 0.784 136 L N -1.971 119.224 121.223 -0.047 0.000 2.095 136 L HA 0.014 4.354 4.340 -0.001 0.000 0.204 136 L C 1.573 178.425 176.870 -0.029 0.000 1.080 136 L CA 0.277 55.093 54.840 -0.040 0.000 0.759 136 L CB -1.150 40.875 42.059 -0.057 0.000 0.914 136 L HN -0.081 nan 8.230 nan 0.000 0.439 140 R N 0.849 121.271 120.500 -0.128 0.000 2.543 140 R HA 0.217 4.556 4.340 -0.001 0.000 0.277 140 R C 0.865 177.109 176.300 -0.093 0.000 1.074 140 R CA 0.206 56.241 56.100 -0.109 0.000 1.076 140 R CB 0.844 31.084 30.300 -0.100 0.000 0.993 140 R HN 0.476 nan 8.270 nan 0.000 0.459 141 E N 0.790 120.919 120.200 -0.119 0.000 2.441 141 E HA 0.081 4.430 4.350 -0.001 0.000 0.212 141 E C -0.007 176.175 176.600 -0.696 0.000 0.840 141 E CA 0.395 56.558 56.400 -0.396 0.000 1.143 141 E CB 0.523 29.963 29.700 -0.434 0.000 1.153 141 E HN 0.537 nan 8.360 nan 0.000 0.539 142 Y N 0.171 120.526 120.300 0.091 0.000 2.825 142 Y HA 0.246 4.796 4.550 -0.001 0.000 0.259 142 Y C -0.074 175.897 175.900 0.118 0.000 1.113 142 Y CA -0.470 57.690 58.100 0.101 0.000 1.241 142 Y CB 1.225 39.744 38.460 0.098 0.000 1.331 142 Y HN -0.078 nan 8.280 nan 0.000 0.570 143 S N -1.308 114.508 115.700 0.192 0.000 2.567 143 S HA 0.623 5.093 4.470 -0.001 0.000 0.270 143 S C -1.474 173.205 174.600 0.131 0.000 1.152 143 S CA -0.957 57.355 58.200 0.188 0.000 0.835 143 S CB 3.076 66.395 63.200 0.197 0.000 1.115 143 S HN -0.019 nan 8.310 nan 0.000 0.459 144 E N 0.342 120.620 120.200 0.130 0.000 2.336 144 E HA 0.695 5.045 4.350 -0.001 0.000 0.267 144 E C -1.180 175.488 176.600 0.113 0.000 0.906 144 E CA -0.611 55.868 56.400 0.133 0.000 0.781 144 E CB 2.406 32.105 29.700 -0.003 0.000 1.261 144 E HN 0.747 nan 8.360 nan 0.000 0.436 145 T N 1.950 116.542 114.554 0.063 0.000 2.812 145 T HA 0.434 4.784 4.350 -0.001 0.000 0.282 145 T C -0.112 174.242 174.700 -0.576 0.000 0.990 145 T CA -0.595 61.365 62.100 -0.233 0.000 0.960 145 T CB 0.528 69.161 68.868 -0.391 0.000 0.948 145 T HN 0.175 nan 8.240 nan 0.000 0.438 146 I N 4.483 124.861 120.570 -0.321 0.000 2.291 146 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 146 I C 0.401 176.406 176.117 -0.188 0.000 1.050 146 I CA -0.525 60.624 61.300 -0.250 0.000 1.245 146 I CB 0.085 37.966 38.000 -0.197 0.000 1.405 146 I HN 0.729 nan 8.210 nan 0.000 0.478 147 F N 3.664 123.447 119.950 -0.278 0.000 2.416 147 F HA 0.131 4.658 4.527 -0.001 0.000 0.296 147 F C 1.045 176.620 175.800 -0.375 0.000 1.099 147 F CA 0.467 58.039 58.000 -0.713 0.000 1.427 147 F CB 0.415 38.406 39.000 -1.681 0.000 1.079 147 F HN 0.425 nan 8.300 nan 0.000 0.536 148 E N -1.581 118.572 120.200 -0.079 0.000 2.412 148 E HA 0.361 4.710 4.350 -0.001 0.000 0.279 148 E C -1.715 174.958 176.600 0.120 0.000 0.984 148 E CA -0.938 55.372 56.400 -0.151 0.000 0.788 148 E CB 2.466 32.047 29.700 -0.199 0.000 1.277 148 E HN 0.121 nan 8.360 nan 0.000 0.455 149 W N -0.558 120.735 121.300 -0.012 0.000 3.363 149 W HA 0.478 5.137 4.660 -0.001 0.000 0.306 149 W C -0.422 176.148 176.519 0.085 0.000 1.253 149 W CA -0.675 56.656 57.345 -0.024 0.000 1.195 149 W CB 0.392 29.833 29.460 -0.032 0.000 1.366 149 W HN 0.268 nan 8.180 nan 0.000 0.551 150 S N 0.898 116.752 115.700 0.256 0.000 2.478 150 S HA 0.122 4.591 4.470 -0.001 0.000 0.222 150 S C 0.170 174.931 174.600 0.268 0.000 1.008 150 S CA 0.461 58.761 58.200 0.166 0.000 0.928 150 S CB -0.249 63.017 63.200 0.109 0.000 0.781 150 S HN 0.472 nan 8.310 nan 0.000 0.518 151 R N 0.068 120.856 120.500 0.481 0.000 2.692 151 R HA 0.482 4.822 4.340 -0.001 0.000 0.269 151 R C -2.221 174.498 176.300 0.697 0.000 1.030 151 R CA -0.902 55.492 56.100 0.490 0.000 0.882 151 R CB 0.700 31.178 30.300 0.297 0.000 1.250 151 R HN -0.136 nan 8.270 nan 0.000 0.465 152 D N -0.872 119.795 120.400 0.445 0.000 2.432 152 D HA 0.462 5.102 4.640 -0.001 0.000 0.258 152 D C 0.936 177.306 176.300 0.117 0.000 1.146 152 D CA 0.827 54.913 54.000 0.144 0.000 1.015 152 D CB 1.564 42.346 40.800 -0.030 0.000 1.107 152 D HN 0.819 nan 8.370 nan 0.000 0.529 153 G N -0.061 108.543 108.800 -0.327 0.000 2.352 153 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.204 153 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.204 153 G C 1.072 175.602 174.900 -0.617 0.000 1.004 153 G CA 0.292 45.247 45.100 -0.242 0.000 0.648 153 G HN 0.563 nan 8.290 nan 0.000 0.491 154 W N 1.530 122.179 121.300 -1.084 0.000 2.402 154 W HA 0.172 4.832 4.660 -0.001 0.000 0.286 154 W C 1.367 177.517 176.519 -0.614 0.000 1.221 154 W CA 1.448 58.102 57.345 -1.151 0.000 1.257 154 W CB -0.742 27.999 29.460 -1.199 0.000 1.120 154 W HN 0.379 nan 8.180 nan 0.000 0.551 155 E N 1.548 120.921 120.200 -1.379 0.000 2.051 155 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 155 E C 1.809 178.103 176.600 -0.509 0.000 0.991 155 E CA 2.378 58.131 56.400 -1.077 0.000 0.799 155 E CB -0.536 28.372 29.700 -1.319 0.000 0.748 155 E HN 0.251 nan 8.360 nan 0.000 0.449 156 E N 0.136 120.070 120.200 -0.444 0.000 2.110 156 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 156 E C 2.061 178.563 176.600 -0.163 0.000 0.988 156 E CA 0.952 57.203 56.400 -0.247 0.000 0.804 156 E CB -0.143 29.438 29.700 -0.198 0.000 0.745 156 E HN 0.050 nan 8.360 nan 0.000 0.458 157 V N 0.868 120.677 119.914 -0.175 0.000 2.295 157 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 157 V C 2.217 178.283 176.094 -0.047 0.000 1.049 157 V CA 1.561 63.810 62.300 -0.086 0.000 1.024 157 V CB -0.492 31.285 31.823 -0.076 0.000 0.648 157 V HN 0.262 nan 8.190 nan 0.000 0.447 158 L N -0.428 120.748 121.223 -0.078 0.000 2.017 158 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 158 L C 2.498 179.427 176.870 0.099 0.000 1.073 158 L CA 1.232 56.065 54.840 -0.013 0.000 0.745 158 L CB -0.681 41.338 42.059 -0.066 0.000 0.894 158 L HN 0.197 nan 8.230 nan 0.000 0.432 159 V N -0.399 119.511 119.914 -0.006 0.000 2.407 159 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 159 V C 2.589 178.687 176.094 0.006 0.000 1.055 159 V CA 1.672 63.967 62.300 -0.008 0.000 1.049 159 V CB -0.517 31.265 31.823 -0.069 0.000 0.662 159 V HN 0.460 nan 8.190 nan 0.000 0.455 160 E N 0.820 121.020 120.200 0.000 0.000 2.153 160 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 160 E C 2.171 178.793 176.600 0.037 0.000 0.988 160 E CA 1.344 57.747 56.400 0.005 0.000 0.811 160 E CB -0.291 29.407 29.700 -0.003 0.000 0.746 160 E HN 0.589 nan 8.360 nan 0.000 0.466 161 G N -0.784 108.080 108.800 0.107 0.000 2.920 161 G HA2 0.116 4.075 3.960 -0.001 0.000 0.208 161 G HA3 0.116 4.075 3.960 -0.001 0.000 0.208 161 G C 1.048 175.990 174.900 0.070 0.000 1.159 161 G CA 0.533 45.739 45.100 0.177 0.000 0.784 161 G HN 0.451 nan 8.290 nan 0.000 0.535 162 G N -1.259 107.539 108.800 -0.003 0.000 2.176 162 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.232 162 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.232 162 G C 0.144 174.863 174.900 -0.301 0.000 0.986 162 G CA -0.179 44.810 45.100 -0.184 0.000 0.643 162 G HN 0.274 nan 8.290 nan 0.000 0.522 163 F N 1.244 121.148 119.950 -0.076 0.000 2.377 163 F HA 0.636 5.162 4.527 -0.001 0.000 0.328 163 F C 0.970 176.678 175.800 -0.154 0.000 1.094 163 F CA -0.565 57.372 58.000 -0.105 0.000 1.093 163 F CB 0.948 39.896 39.000 -0.086 0.000 1.214 163 F HN -0.255 nan 8.300 nan 0.000 0.518 164 K N 1.691 122.037 120.400 -0.091 0.000 2.183 164 K HA 0.563 4.883 4.320 -0.001 0.000 0.274 164 K C -1.205 175.247 176.600 -0.246 0.000 1.009 164 K CA -0.549 55.583 56.287 -0.258 0.000 0.888 164 K CB 2.061 34.246 32.500 -0.525 0.000 1.078 164 K HN 0.338 nan 8.250 nan 0.000 0.459 165 V N 3.138 123.007 119.914 -0.076 0.000 2.407 165 V HA 0.254 4.374 4.120 -0.001 0.000 0.291 165 V C 0.036 176.222 176.094 0.153 0.000 1.018 165 V CA -0.614 61.721 62.300 0.059 0.000 0.842 165 V CB 1.681 33.498 31.823 -0.009 0.000 0.996 165 V HN 0.783 nan 8.190 nan 0.000 0.426 169 S N -0.853 114.783 115.700 -0.106 0.000 2.469 169 S HA -0.127 4.343 4.470 -0.001 0.000 0.238 169 S C 1.879 176.381 174.600 -0.163 0.000 0.998 169 S CA 2.018 60.153 58.200 -0.109 0.000 0.957 169 S CB -0.124 63.031 63.200 -0.075 0.000 0.764 169 S HN 0.753 nan 8.310 nan 0.000 0.514 170 R N 0.417 120.762 120.500 -0.258 0.000 2.502 170 R HA 0.538 4.878 4.340 -0.001 0.000 0.174 170 R C -0.112 175.880 176.300 -0.514 0.000 1.201 170 R CA -0.154 55.606 56.100 -0.565 0.000 1.151 170 R CB -0.505 29.203 30.300 -0.987 0.000 1.202 170 R HN 0.434 nan 8.270 nan 0.000 0.509 171 F N -0.414 119.632 119.950 0.160 0.000 2.598 171 F HA 0.566 5.092 4.527 -0.001 0.000 0.327 171 F C -0.329 175.549 175.800 0.129 0.000 1.057 171 F CA -1.560 56.587 58.000 0.245 0.000 0.957 171 F CB 1.000 40.093 39.000 0.156 0.000 1.278 171 F HN -0.226 nan 8.300 nan 0.000 0.484 172 Y N -0.115 120.387 120.300 0.336 0.000 2.335 172 Y HA 0.503 5.053 4.550 -0.001 0.000 0.323 172 Y C 0.317 176.312 175.900 0.159 0.000 1.224 172 Y CA -0.570 57.651 58.100 0.201 0.000 1.241 172 Y CB 1.496 40.085 38.460 0.217 0.000 1.235 172 Y HN 0.417 nan 8.280 nan 0.000 0.492 173 T N 2.245 116.990 114.554 0.318 0.000 2.841 173 T HA 0.563 4.913 4.350 -0.001 0.000 0.283 173 T C -1.099 173.809 174.700 0.347 0.000 1.000 173 T CA -0.687 61.572 62.100 0.266 0.000 0.977 173 T CB 1.152 70.144 68.868 0.206 0.000 0.979 173 T HN 0.284 nan 8.240 nan 0.000 0.446 174 V N 6.126 126.201 119.914 0.268 0.000 2.417 174 V HA 0.603 4.723 4.120 -0.001 0.000 0.291 174 V C -0.084 176.174 176.094 0.274 0.000 1.024 174 V CA -0.646 61.771 62.300 0.195 0.000 0.861 174 V CB 0.863 32.712 31.823 0.043 0.000 0.985 174 V HN 1.043 nan 8.190 nan 0.000 0.436 175 H N 2.625 121.788 119.070 0.156 0.000 3.054 175 H HA 0.655 5.210 4.556 -0.001 0.000 0.271 175 H C 0.067 175.486 175.328 0.150 0.000 1.551 175 H CA -0.196 55.946 56.048 0.158 0.000 1.196 175 H CB 1.319 31.148 29.762 0.113 0.000 1.867 175 H HN 0.635 nan 8.280 nan 0.000 0.637 176 G N -0.593 108.312 108.800 0.176 0.000 2.574 176 G HA2 0.097 4.057 3.960 -0.001 0.000 0.248 176 G HA3 0.097 4.057 3.960 -0.001 0.000 0.248 176 G C 0.128 175.048 174.900 0.033 0.000 1.422 176 G CA -0.606 44.519 45.100 0.042 0.000 1.051 176 G HN 0.616 nan 8.290 nan 0.000 0.560 177 N N -0.169 118.531 118.700 0.001 0.000 2.276 177 N HA 0.127 4.866 4.740 -0.001 0.000 0.212 177 N C 0.411 175.930 175.510 0.016 0.000 1.127 177 N CA -0.007 53.042 53.050 -0.001 0.000 0.834 177 N CB 0.845 39.307 38.487 -0.042 0.000 1.014 177 N HN 0.234 nan 8.380 nan 0.000 0.491 178 S N 0.610 116.332 115.700 0.036 0.000 2.758 178 S HA 0.497 4.966 4.470 -0.001 0.000 0.292 178 S C -0.811 173.790 174.600 0.002 0.000 1.131 178 S CA -0.468 57.728 58.200 -0.007 0.000 0.997 178 S CB 0.885 64.057 63.200 -0.046 0.000 1.111 178 S HN 0.382 nan 8.310 nan 0.000 0.552 179 D N -0.882 119.488 120.400 -0.050 0.000 2.692 179 D HA 0.313 4.952 4.640 -0.001 0.000 0.303 179 D C -0.107 176.128 176.300 -0.109 0.000 1.278 179 D CA -0.713 53.235 54.000 -0.087 0.000 0.852 179 D CB 0.291 41.037 40.800 -0.090 0.000 1.375 179 D HN 0.362 nan 8.370 nan 0.000 0.453 180 K N -0.412 119.904 120.400 -0.141 0.000 2.209 180 K HA -0.002 4.318 4.320 -0.001 0.000 0.204 180 K C 1.818 178.320 176.600 -0.162 0.000 1.048 180 K CA 1.436 57.642 56.287 -0.136 0.000 0.940 180 K CB -0.310 32.093 32.500 -0.161 0.000 0.729 180 K HN 0.534 nan 8.250 nan 0.000 0.451 181 G N 1.616 110.318 108.800 -0.163 0.000 2.396 181 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.214 181 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.214 181 G C 1.294 176.116 174.900 -0.129 0.000 1.166 181 G CA 0.339 45.344 45.100 -0.159 0.000 0.793 181 G HN 0.175 nan 8.290 nan 0.000 0.533 182 K N 0.637 120.976 120.400 -0.102 0.000 2.057 182 K HA 0.045 4.364 4.320 -0.001 0.000 0.207 182 K C 2.893 179.434 176.600 -0.099 0.000 1.049 182 K CA 1.058 57.292 56.287 -0.089 0.000 0.931 182 K CB -0.185 32.271 32.500 -0.073 0.000 0.714 182 K HN 0.259 nan 8.250 nan 0.000 0.440 183 A N 1.481 124.244 122.820 -0.096 0.000 1.898 183 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 183 A C 2.379 179.931 177.584 -0.054 0.000 1.181 183 A CA 1.651 53.639 52.037 -0.081 0.000 0.620 183 A CB -0.647 18.315 19.000 -0.063 0.000 0.819 183 A HN 0.316 nan 8.150 nan 0.000 0.442 184 A N -0.195 122.568 122.820 -0.095 0.000 1.902 184 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 184 A C 2.171 179.723 177.584 -0.054 0.000 1.181 184 A CA 2.010 53.963 52.037 -0.140 0.000 0.623 184 A CB -0.413 18.221 19.000 -0.610 0.000 0.818 184 A HN 0.366 nan 8.150 nan 0.000 0.443 185 K N 0.270 120.611 120.400 -0.098 0.000 2.057 185 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 185 K C 1.805 178.346 176.600 -0.098 0.000 1.049 185 K CA 1.684 57.929 56.287 -0.071 0.000 0.931 185 K CB -0.490 31.962 32.500 -0.080 0.000 0.714 185 K HN 0.558 nan 8.250 nan 0.000 0.440 186 I N 1.015 121.486 120.570 -0.164 0.000 2.286 186 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 186 I C 2.502 178.290 176.117 -0.549 0.000 1.115 186 I CA 0.711 61.799 61.300 -0.354 0.000 1.392 186 I CB -0.154 37.651 38.000 -0.324 0.000 1.065 186 I HN 0.157 nan 8.210 nan 0.000 0.418 187 L N 0.281 121.393 121.223 -0.185 0.000 2.056 187 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 187 L C 2.533 179.588 176.870 0.307 0.000 1.078 187 L CA 1.278 56.169 54.840 0.085 0.000 0.749 187 L CB -0.147 42.135 42.059 0.372 0.000 0.901 187 L HN 0.259 nan 8.230 nan 0.000 0.433 188 L N 0.119 121.523 121.223 0.301 0.000 2.083 188 L HA -0.250 4.090 4.340 -0.001 0.000 0.209 188 L C 1.965 178.982 176.870 0.244 0.000 1.083 188 L CA 1.890 56.945 54.840 0.357 0.000 0.752 188 L CB -0.756 41.453 42.059 0.250 0.000 0.899 188 L HN 0.239 nan 8.230 nan 0.000 0.433 189 D N -0.895 119.534 120.400 0.048 0.000 2.219 189 D HA -0.179 4.460 4.640 -0.001 0.000 0.205 189 D C 2.194 178.553 176.300 0.099 0.000 0.970 189 D CA 1.299 55.306 54.000 0.013 0.000 0.851 189 D CB -0.198 40.545 40.800 -0.094 0.000 0.943 189 D HN 0.452 nan 8.370 nan 0.000 0.488 190 F N -0.440 119.530 119.950 0.034 0.000 2.146 190 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 190 F C 2.151 177.857 175.800 -0.157 0.000 1.096 190 F CA 0.447 58.357 58.000 -0.149 0.000 1.275 190 F CB -0.274 38.626 39.000 -0.168 0.000 1.008 190 F HN -0.020 nan 8.300 nan 0.000 0.480 191 Y N 0.594 121.068 120.300 0.290 0.000 2.274 191 Y HA -0.188 4.361 4.550 -0.001 0.000 0.290 191 Y C 2.072 178.078 175.900 0.177 0.000 1.145 191 Y CA 1.278 59.563 58.100 0.308 0.000 1.203 191 Y CB -0.377 38.296 38.460 0.355 0.000 0.984 191 Y HN -0.093 nan 8.280 nan 0.000 0.533 192 K N 0.075 120.634 120.400 0.265 0.000 2.515 192 K HA -0.113 4.207 4.320 -0.001 0.000 0.196 192 K C 1.716 178.345 176.600 0.049 0.000 1.038 192 K CA 0.591 56.962 56.287 0.141 0.000 0.967 192 K CB -0.097 32.461 32.500 0.097 0.000 0.780 192 K HN 0.354 nan 8.250 nan 0.000 0.483 193 R N 0.310 120.794 120.500 -0.027 0.000 2.235 193 R HA 0.019 4.358 4.340 -0.001 0.000 0.213 193 R C 1.444 177.708 176.300 -0.060 0.000 1.059 193 R CA 0.613 56.600 56.100 -0.188 0.000 0.997 193 R CB 0.022 29.933 30.300 -0.649 0.000 0.884 193 R HN 0.161 nan 8.270 nan 0.000 0.462 194 L N -0.404 120.875 121.223 0.093 0.000 2.628 194 L HA 0.233 4.572 4.340 -0.001 0.000 0.229 194 L C 1.016 177.950 176.870 0.106 0.000 1.137 194 L CA 0.045 54.974 54.840 0.149 0.000 0.909 194 L CB 0.159 42.370 42.059 0.253 0.000 1.137 194 L HN 0.352 nan 8.230 nan 0.000 0.470 195 G N 0.082 108.928 108.800 0.078 0.000 2.501 195 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.213 195 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.213 195 G C -0.601 174.341 174.900 0.070 0.000 1.158 195 G CA -0.724 44.411 45.100 0.060 0.000 1.079 195 G HN 0.188 nan 8.290 nan 0.000 0.586 196 Q N 0.463 120.297 119.800 0.057 0.000 2.311 196 Q HA 0.477 4.817 4.340 -0.001 0.000 0.272 196 Q C -0.142 175.896 176.000 0.064 0.000 1.012 196 Q CA 0.246 56.079 55.803 0.051 0.000 0.891 196 Q CB 0.922 29.680 28.738 0.034 0.000 1.201 196 Q HN 0.443 nan 8.270 nan 0.000 0.391 197 I N 1.675 122.284 120.570 0.065 0.000 2.647 197 I HA 0.292 4.462 4.170 -0.001 0.000 0.295 197 I C -0.366 175.779 176.117 0.046 0.000 1.078 197 I CA -0.636 60.703 61.300 0.065 0.000 1.048 197 I CB 2.023 40.085 38.000 0.103 0.000 1.239 197 I HN 0.675 nan 8.210 nan 0.000 0.421 198 E N 3.569 123.795 120.200 0.043 0.000 2.165 198 E HA 0.509 4.858 4.350 -0.001 0.000 0.266 198 E C -0.980 175.703 176.600 0.137 0.000 0.889 198 E CA -0.337 56.102 56.400 0.063 0.000 0.756 198 E CB 1.361 31.124 29.700 0.105 0.000 1.131 198 E HN 0.661 nan 8.360 nan 0.000 0.411 199 S N 3.262 119.013 115.700 0.084 0.000 2.472 199 S HA 0.580 5.049 4.470 -0.001 0.000 0.303 199 S C -0.990 173.690 174.600 0.134 0.000 1.099 199 S CA -0.669 57.661 58.200 0.217 0.000 1.077 199 S CB 0.753 64.096 63.200 0.239 0.000 1.031 199 S HN 0.395 nan 8.310 nan 0.000 0.487 200 Y N 0.111 120.598 120.300 0.312 0.000 2.570 200 Y HA 0.809 5.358 4.550 -0.001 0.000 0.345 200 Y C 0.139 176.267 175.900 0.379 0.000 1.014 200 Y CA -0.894 57.398 58.100 0.320 0.000 1.063 200 Y CB 2.301 40.971 38.460 0.349 0.000 1.272 200 Y HN 1.120 nan 8.280 nan 0.000 0.477 201 A N 0.865 123.979 122.820 0.489 0.000 2.520 201 A HA 0.820 5.139 4.320 -0.001 0.000 0.298 201 A C -2.090 175.730 177.584 0.394 0.000 1.051 201 A CA -0.690 51.619 52.037 0.454 0.000 0.690 201 A CB 1.274 20.526 19.000 0.420 0.000 1.281 201 A HN 0.461 nan 8.150 nan 0.000 0.402 202 V N 1.675 121.818 119.914 0.381 0.000 2.443 202 V HA 0.780 4.900 4.120 -0.001 0.000 0.293 202 V C 0.572 176.890 176.094 0.374 0.000 1.021 202 V CA 0.231 62.722 62.300 0.318 0.000 0.848 202 V CB 1.371 33.304 31.823 0.184 0.000 0.998 202 V HN 1.404 nan 8.190 nan 0.000 0.424 203 G N 2.604 111.696 108.800 0.487 0.000 2.818 203 G HA2 0.727 4.687 3.960 -0.001 0.000 0.286 203 G HA3 0.727 4.687 3.960 -0.001 0.000 0.286 203 G C -0.716 174.402 174.900 0.364 0.000 1.364 203 G CA -0.091 45.294 45.100 0.477 0.000 0.938 203 G HN 0.747 nan 8.290 nan 0.000 0.490 204 D N -2.502 118.033 120.400 0.225 0.000 2.567 204 D HA 0.201 4.840 4.640 -0.001 0.000 0.268 204 D C 0.382 176.734 176.300 0.088 0.000 1.448 204 D CA 0.454 54.552 54.000 0.163 0.000 0.811 204 D CB 0.180 41.040 40.800 0.099 0.000 1.192 204 D HN 0.585 nan 8.370 nan 0.000 0.488 205 S N -1.034 114.669 115.700 0.005 0.000 2.618 205 S HA 0.360 4.829 4.470 -0.001 0.000 0.277 205 S C 0.521 174.847 174.600 -0.456 0.000 1.138 205 S CA -0.874 57.244 58.200 -0.138 0.000 0.844 205 S CB 0.866 63.979 63.200 -0.144 0.000 1.127 205 S HN 0.090 nan 8.310 nan 0.000 0.474 206 Y N 2.259 122.149 120.300 -0.684 0.000 2.274 206 Y HA -0.089 4.460 4.550 -0.001 0.000 0.290 206 Y C 1.718 177.036 175.900 -0.969 0.000 1.145 206 Y CA 2.017 59.332 58.100 -1.308 0.000 1.203 206 Y CB -0.614 37.402 38.460 -0.740 0.000 0.984 206 Y HN 0.781 nan 8.280 nan 0.000 0.533 207 N N -0.288 117.636 118.700 -1.293 0.000 2.571 207 N HA -0.154 4.585 4.740 -0.001 0.000 0.189 207 N C 0.386 175.481 175.510 -0.692 0.000 1.154 207 N CA 1.145 53.534 53.050 -1.101 0.000 0.907 207 N CB -0.424 37.616 38.487 -0.744 0.000 0.977 207 N HN 0.511 nan 8.380 nan 0.000 0.449 208 D N 0.103 120.078 120.400 -0.709 0.000 2.346 208 D HA 0.108 4.748 4.640 -0.001 0.000 0.206 208 D C 1.501 177.178 176.300 -1.037 0.000 1.001 208 D CA -0.094 53.462 54.000 -0.740 0.000 0.871 208 D CB -0.214 40.171 40.800 -0.691 0.000 0.943 208 D HN 0.291 nan 8.370 nan 0.000 0.518 209 F N 1.207 120.562 119.950 -0.991 0.000 2.120 209 F HA -0.112 4.414 4.527 -0.001 0.000 0.300 209 F C -0.906 174.611 175.800 -0.473 0.000 1.095 209 F CA 0.130 57.622 58.000 -0.846 0.000 1.249 209 F CB -1.455 37.246 39.000 -0.497 0.000 0.995 209 F HN -0.045 nan 8.300 nan 0.000 0.480 213 E N 1.607 121.920 120.200 0.189 0.000 2.418 213 E HA -0.058 4.292 4.350 -0.001 0.000 0.197 213 E C 1.910 178.532 176.600 0.036 0.000 1.026 213 E CA 1.376 57.839 56.400 0.105 0.000 0.862 213 E CB 0.062 29.813 29.700 0.085 0.000 0.799 213 E HN 0.481 nan 8.360 nan 0.000 0.518 214 V N -1.995 117.924 119.914 0.008 0.000 3.643 214 V HA 0.154 4.274 4.120 -0.001 0.000 0.280 214 V C 0.992 177.082 176.094 -0.006 0.000 1.351 214 V CA -0.131 62.156 62.300 -0.022 0.000 1.073 214 V CB -0.106 31.674 31.823 -0.071 0.000 0.863 214 V HN -0.047 nan 8.190 nan 0.000 0.436 215 V N -2.536 117.386 119.914 0.013 0.000 3.093 215 V HA 0.596 4.716 4.120 -0.001 0.000 0.320 215 V C 0.946 177.031 176.094 -0.015 0.000 1.093 215 V CA -0.150 62.174 62.300 0.039 0.000 1.016 215 V CB 1.537 33.425 31.823 0.108 0.000 1.096 215 V HN 0.149 nan 8.190 nan 0.000 0.452 216 D N -0.193 120.168 120.400 -0.064 0.000 2.120 216 D HA 0.072 4.712 4.640 -0.001 0.000 0.202 216 D C 0.473 176.647 176.300 -0.210 0.000 0.972 216 D CA 1.361 55.277 54.000 -0.140 0.000 0.837 216 D CB 0.232 40.920 40.800 -0.186 0.000 0.989 216 D HN 0.386 nan 8.370 nan 0.000 0.469 217 K N 1.015 121.235 120.400 -0.300 0.000 2.376 217 K HA 0.446 4.766 4.320 -0.001 0.000 0.257 217 K C -1.215 175.258 176.600 -0.212 0.000 0.939 217 K CA -0.685 55.407 56.287 -0.324 0.000 0.809 217 K CB 2.457 34.680 32.500 -0.461 0.000 1.121 217 K HN -0.229 nan 8.250 nan 0.000 0.425 218 V N 4.930 124.623 119.914 -0.369 0.000 2.555 218 V HA 0.563 4.683 4.120 -0.001 0.000 0.302 218 V C -0.795 174.924 176.094 -0.626 0.000 1.038 218 V CA -0.784 61.266 62.300 -0.416 0.000 0.887 218 V CB 1.341 32.843 31.823 -0.536 0.000 0.991 218 V HN 0.544 nan 8.190 nan 0.000 0.434 219 F N 4.073 123.884 119.950 -0.231 0.000 2.540 219 F HA 0.656 5.182 4.527 -0.001 0.000 0.317 219 F C -0.044 175.659 175.800 -0.163 0.000 1.104 219 F CA -0.590 57.326 58.000 -0.139 0.000 0.913 219 F CB 1.893 40.877 39.000 -0.026 0.000 1.170 219 F HN 0.200 nan 8.300 nan 0.000 0.450 220 I N 3.592 124.215 120.570 0.089 0.000 2.418 220 I HA 0.314 4.484 4.170 -0.001 0.000 0.287 220 I C -0.955 175.256 176.117 0.156 0.000 1.008 220 I CA -0.948 60.433 61.300 0.135 0.000 1.104 220 I CB 1.834 39.916 38.000 0.137 0.000 1.264 220 I HN 0.200 nan 8.210 nan 0.000 0.438 221 V N 6.755 126.762 119.914 0.156 0.000 2.372 221 V HA 0.706 4.825 4.120 -0.001 0.000 0.261 221 V C 0.718 176.874 176.094 0.103 0.000 1.055 221 V CA 0.456 62.821 62.300 0.109 0.000 0.930 221 V CB -0.019 31.854 31.823 0.082 0.000 1.031 221 V HN 1.110 nan 8.190 nan 0.000 0.479 222 G N 4.629 113.483 108.800 0.089 0.000 2.280 222 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.277 222 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.277 222 G C 0.272 175.224 174.900 0.086 0.000 1.288 222 G CA -0.057 45.092 45.100 0.081 0.000 1.075 222 G HN 0.461 nan 8.290 nan 0.000 0.480 223 S N -0.442 115.309 115.700 0.085 0.000 2.524 223 S HA 0.303 4.772 4.470 -0.001 0.000 0.215 223 S C 1.163 175.829 174.600 0.109 0.000 0.986 223 S CA -0.216 58.034 58.200 0.083 0.000 0.911 223 S CB 0.005 63.243 63.200 0.064 0.000 0.805 223 S HN 0.606 nan 8.310 nan 0.000 0.501 224 L N 3.365 124.675 121.223 0.145 0.000 2.628 224 L HA 0.010 4.350 4.340 -0.001 0.000 0.274 224 L C -0.253 176.753 176.870 0.227 0.000 1.209 224 L CA 0.379 55.345 54.840 0.210 0.000 0.930 224 L CB 0.281 42.504 42.059 0.273 0.000 1.183 224 L HN -0.017 nan 8.230 nan 0.000 0.492 225 K N 3.914 124.436 120.400 0.203 0.000 2.130 225 K HA 0.392 4.711 4.320 -0.001 0.000 0.268 225 K C -1.057 175.630 176.600 0.146 0.000 0.983 225 K CA -0.556 55.815 56.287 0.141 0.000 0.893 225 K CB 1.559 34.105 32.500 0.078 0.000 1.066 225 K HN 0.574 nan 8.250 nan 0.000 0.450 226 H N 0.947 119.961 119.070 -0.093 0.000 3.099 226 H HA 0.157 4.712 4.556 -0.001 0.000 0.342 226 H C 0.222 175.435 175.328 -0.192 0.000 1.054 226 H CA -0.296 55.594 56.048 -0.263 0.000 1.328 226 H CB 0.765 30.245 29.762 -0.470 0.000 1.876 226 H HN 0.521 nan 8.280 nan 0.000 0.495 227 K N 1.778 121.785 120.400 -0.655 0.000 2.476 227 K HA -0.296 4.023 4.320 -0.001 0.000 0.202 227 K C 0.542 176.970 176.600 -0.286 0.000 0.677 227 K CA 2.314 58.322 56.287 -0.464 0.000 0.906 227 K CB -0.385 31.766 32.500 -0.581 0.000 0.389 227 K HN 0.510 nan 8.250 nan 0.000 0.993 228 K N 1.110 121.349 120.400 -0.269 0.000 3.101 228 K HA 0.433 4.753 4.320 -0.001 0.000 0.229 228 K C -0.895 175.583 176.600 -0.204 0.000 1.232 228 K CA 0.032 56.204 56.287 -0.191 0.000 1.210 228 K CB 0.694 33.097 32.500 -0.161 0.000 1.284 228 K HN 0.351 nan 8.250 nan 0.000 0.448 229 A N 0.986 123.690 122.820 -0.193 0.000 2.318 229 A HA 0.389 4.708 4.320 -0.001 0.000 0.324 229 A C -0.726 176.739 177.584 -0.197 0.000 1.170 229 A CA -0.650 51.238 52.037 -0.248 0.000 0.810 229 A CB 0.833 19.706 19.000 -0.212 0.000 1.198 229 A HN 0.519 nan 8.150 nan 0.000 0.484 230 Q N 2.180 121.821 119.800 -0.265 0.000 2.296 230 Q HA 0.219 4.558 4.340 -0.001 0.000 0.257 230 Q C -0.826 175.167 176.000 -0.012 0.000 0.942 230 Q CA -0.373 55.337 55.803 -0.154 0.000 0.939 230 Q CB 0.344 28.935 28.738 -0.245 0.000 1.198 230 Q HN 0.803 nan 8.270 nan 0.000 0.429 231 N N 1.959 120.675 118.700 0.027 0.000 2.514 231 N HA 0.311 5.050 4.740 -0.001 0.000 0.277 231 N C -0.860 174.711 175.510 0.101 0.000 1.126 231 N CA -0.226 52.867 53.050 0.072 0.000 0.978 231 N CB 1.416 39.938 38.487 0.058 0.000 1.106 231 N HN 0.408 nan 8.380 nan 0.000 0.461 232 V N -1.238 118.745 119.914 0.115 0.000 3.130 232 V HA 0.523 4.642 4.120 -0.001 0.000 0.310 232 V C 0.528 176.660 176.094 0.064 0.000 1.158 232 V CA -0.727 61.630 62.300 0.095 0.000 1.029 232 V CB 1.873 33.762 31.823 0.110 0.000 1.057 232 V HN 0.567 nan 8.190 nan 0.000 0.436 233 S N 0.980 116.704 115.700 0.041 0.000 2.395 233 S HA 0.177 4.647 4.470 -0.001 0.000 0.225 233 S C 0.798 175.410 174.600 0.021 0.000 1.027 233 S CA 1.010 59.227 58.200 0.030 0.000 0.965 233 S CB -0.204 63.008 63.200 0.021 0.000 0.812 233 S HN 1.475 nan 8.310 nan 0.000 0.482 234 S N -0.743 114.961 115.700 0.006 0.000 2.672 234 S HA 0.463 4.932 4.470 -0.001 0.000 0.271 234 S C 0.320 174.896 174.600 -0.041 0.000 1.171 234 S CA -0.718 57.477 58.200 -0.009 0.000 0.817 234 S CB 0.413 63.605 63.200 -0.012 0.000 1.150 234 S HN -0.033 nan 8.310 nan 0.000 0.478 235 I N 1.123 121.662 120.570 -0.051 0.000 2.423 235 I HA -0.060 4.110 4.170 -0.001 0.000 0.254 235 I C 1.681 177.720 176.117 -0.129 0.000 1.151 235 I CA 1.151 62.393 61.300 -0.097 0.000 1.421 235 I CB -0.514 37.441 38.000 -0.075 0.000 1.079 235 I HN 0.677 nan 8.210 nan 0.000 0.431 236 I N 0.516 121.033 120.570 -0.089 0.000 2.226 236 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 236 I C 2.077 178.131 176.117 -0.105 0.000 1.100 236 I CA 1.463 62.711 61.300 -0.087 0.000 1.374 236 I CB -1.575 36.394 38.000 -0.052 0.000 1.057 236 I HN 0.305 nan 8.210 nan 0.000 0.413 237 D N 0.700 121.045 120.400 -0.092 0.000 2.178 237 D HA -0.110 4.530 4.640 -0.001 0.000 0.201 237 D C 2.410 178.601 176.300 -0.180 0.000 0.980 237 D CA 0.947 54.896 54.000 -0.085 0.000 0.842 237 D CB 0.078 40.858 40.800 -0.032 0.000 0.948 237 D HN 0.185 nan 8.370 nan 0.000 0.472 238 V N 1.506 121.229 119.914 -0.318 0.000 2.295 238 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 238 V C 2.702 178.494 176.094 -0.502 0.000 1.049 238 V CA 1.110 63.003 62.300 -0.679 0.000 1.024 238 V CB -0.487 30.898 31.823 -0.729 0.000 0.648 238 V HN 0.184 nan 8.190 nan 0.000 0.447 239 L N -0.455 120.569 121.223 -0.332 0.000 2.042 239 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 239 L C 2.764 179.537 176.870 -0.162 0.000 1.076 239 L CA 1.423 56.110 54.840 -0.254 0.000 0.749 239 L CB -0.696 41.250 42.059 -0.188 0.000 0.893 239 L HN 0.332 nan 8.230 nan 0.000 0.432 240 E N -0.024 120.102 120.200 -0.122 0.000 2.072 240 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 240 E C 2.384 178.969 176.600 -0.025 0.000 0.985 240 E CA 1.137 57.502 56.400 -0.058 0.000 0.801 240 E CB -0.298 29.380 29.700 -0.038 0.000 0.750 240 E HN 0.316 nan 8.360 nan 0.000 0.452 241 V N 1.648 121.547 119.914 -0.026 0.000 2.407 241 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 241 V C 2.401 178.564 176.094 0.116 0.000 1.055 241 V CA 1.303 63.653 62.300 0.083 0.000 1.049 241 V CB -0.440 31.517 31.823 0.224 0.000 0.662 241 V HN 0.198 nan 8.190 nan 0.000 0.455 242 I N -0.952 119.639 120.570 0.035 0.000 2.315 242 I HA -0.126 4.044 4.170 -0.001 0.000 0.248 242 I C 1.547 177.708 176.117 0.075 0.000 1.117 242 I CA 0.961 62.308 61.300 0.078 0.000 1.404 242 I CB -0.268 37.670 38.000 -0.103 0.000 1.071 242 I HN 0.263 nan 8.210 nan 0.000 0.419 243 K N 0.000 120.414 120.400 0.024 0.000 2.780 243 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 243 K CA 0.000 56.306 56.287 0.031 0.000 0.838 243 K CB 0.000 32.503 32.500 0.004 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543