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 1aqy_1_A DATA FIRST_RESID 7 DATA SEQUENCE EYYEVFGEFR GVLMDKRFTK YWEDVEMFLA RPDDLVIATY PKSGTTWISE DATA SEQUENCE VVYMIYKEGD VXXXXXDAIF NRIPYLECRN EDLINGIKQL KEKESPRIVK DATA SEQUENCE THLPPKLLPA SFWEKNCKMI YLCRNAKDVA VSYYYFLLMI TSYPNPKSFS DATA SEQUENCE EFVEKFMQGQ VPYGSWYDHV KAWWEKSKNS RVLFMFYEDM KEDIRREVVK DATA SEQUENCE LIEFLERKPS AELVDRIIQH TSFQEMKNNP STNYTMMPEE MMNQKVSPFM DATA SEQUENCE RKGIIGDWKN HFPEALRERF DEHYKQQMKD CTVKFRME 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.626 176.600 0.043 0.000 1.382 7 E CA 0.000 56.432 56.400 0.053 0.000 0.976 7 E CB 0.000 29.748 29.700 0.081 0.000 0.812 8 Y N 1.343 121.599 120.300 -0.073 0.000 2.069 8 Y HA -0.285 4.266 4.550 0.002 0.000 0.278 8 Y C 1.536 177.315 175.900 -0.201 0.000 1.175 8 Y CA 2.301 60.308 58.100 -0.155 0.000 1.134 8 Y CB -0.094 38.197 38.460 -0.280 0.000 0.965 8 Y HN 0.606 nan 8.280 nan 0.000 0.498 9 Y N 0.121 120.528 120.300 0.178 0.000 2.502 9 Y HA 0.021 4.572 4.550 0.001 0.000 0.295 9 Y C 2.022 177.912 175.900 -0.017 0.000 1.193 9 Y CA 0.545 58.691 58.100 0.076 0.000 1.295 9 Y CB -0.289 38.246 38.460 0.126 0.000 1.059 9 Y HN 0.297 nan 8.280 nan 0.000 0.514 10 E N -1.006 119.211 120.200 0.029 0.000 2.166 10 E HA -0.057 4.294 4.350 0.001 0.000 0.192 10 E C 1.950 178.458 176.600 -0.153 0.000 0.967 10 E CA 0.636 57.018 56.400 -0.030 0.000 0.840 10 E CB 0.180 29.861 29.700 -0.032 0.000 0.795 10 E HN 0.217 nan 8.360 nan 0.000 0.470 11 V N 0.703 120.425 119.914 -0.320 0.000 2.407 11 V HA -0.064 4.057 4.120 0.001 0.000 0.245 11 V C 0.452 176.085 176.094 -0.769 0.000 1.041 11 V CA 1.103 63.029 62.300 -0.625 0.000 1.040 11 V CB -0.117 31.122 31.823 -0.974 0.000 0.671 11 V HN 0.034 nan 8.190 nan 0.000 0.455 12 F N -0.266 119.485 119.950 -0.331 0.000 2.480 12 F HA 0.762 5.290 4.527 0.002 0.000 0.329 12 F C 0.531 176.288 175.800 -0.072 0.000 1.091 12 F CA -0.882 56.935 58.000 -0.306 0.000 0.972 12 F CB 1.517 40.184 39.000 -0.555 0.000 1.150 12 F HN -0.022 nan 8.300 nan 0.000 0.467 13 G N 1.146 110.038 108.800 0.154 0.000 2.682 13 G HA2 0.459 4.419 3.960 0.001 0.000 0.300 13 G HA3 0.459 4.419 3.960 0.001 0.000 0.300 13 G C -1.792 173.186 174.900 0.131 0.000 1.391 13 G CA -0.768 44.419 45.100 0.145 0.000 0.990 13 G HN 0.534 nan 8.290 nan 0.000 0.501 14 E N 0.506 120.778 120.200 0.121 0.000 2.366 14 E HA 0.393 4.744 4.350 0.001 0.000 0.266 14 E C -1.294 175.379 176.600 0.122 0.000 1.015 14 E CA -0.170 56.289 56.400 0.099 0.000 0.906 14 E CB 0.486 30.217 29.700 0.051 0.000 0.979 14 E HN 0.269 nan 8.360 nan 0.000 0.443 15 F N 5.066 124.973 119.950 -0.072 0.000 2.496 15 F HA 0.373 4.901 4.527 0.001 0.000 0.341 15 F C -0.282 175.435 175.800 -0.138 0.000 1.134 15 F CA -0.683 57.233 58.000 -0.138 0.000 0.968 15 F CB 0.627 39.489 39.000 -0.231 0.000 1.205 15 F HN 0.579 nan 8.300 nan 0.000 0.436 16 R N 4.015 124.187 120.500 -0.546 0.000 3.416 16 R HA -0.209 4.132 4.340 0.001 0.000 0.263 16 R C 0.975 177.185 176.300 -0.150 0.000 1.053 16 R CA 0.823 56.682 56.100 -0.401 0.000 0.705 16 R CB -2.020 27.956 30.300 -0.540 0.000 1.124 16 R HN 1.421 nan 8.270 nan 0.000 0.444 17 G N -1.700 107.049 108.800 -0.085 0.000 2.159 17 G HA2 -0.316 3.645 3.960 0.001 0.000 0.256 17 G HA3 -0.316 3.645 3.960 0.001 0.000 0.256 17 G C 0.060 174.987 174.900 0.044 0.000 0.977 17 G CA 0.108 45.200 45.100 -0.013 0.000 0.652 17 G HN 0.326 nan 8.290 nan 0.000 0.531 18 V N 0.946 120.900 119.914 0.068 0.000 2.483 18 V HA 0.617 4.738 4.120 0.001 0.000 0.297 18 V C 0.337 176.496 176.094 0.108 0.000 1.027 18 V CA -0.980 61.392 62.300 0.120 0.000 0.855 18 V CB 1.750 33.675 31.823 0.171 0.000 0.995 18 V HN 0.409 nan 8.190 nan 0.000 0.424 19 L N 6.602 127.880 121.223 0.092 0.000 2.462 19 L HA 0.391 4.732 4.340 0.001 0.000 0.272 19 L C -0.152 176.707 176.870 -0.018 0.000 1.166 19 L CA 1.305 56.179 54.840 0.057 0.000 0.880 19 L CB 0.097 42.179 42.059 0.038 0.000 1.142 19 L HN 0.569 nan 8.230 nan 0.000 0.473 20 M N 3.322 122.919 119.600 -0.005 0.000 2.593 20 M HA 0.269 4.750 4.480 0.001 0.000 0.290 20 M C -0.991 175.322 176.300 0.022 0.000 1.244 20 M CA -0.837 54.419 55.300 -0.072 0.000 0.857 20 M CB 1.683 34.224 32.600 -0.099 0.000 1.738 20 M HN 0.477 nan 8.290 nan 0.000 0.461 21 D N 2.038 122.408 120.400 -0.049 0.000 2.401 21 D HA 0.076 4.717 4.640 0.001 0.000 0.254 21 D C 0.667 176.819 176.300 -0.247 0.000 1.192 21 D CA 0.488 54.374 54.000 -0.189 0.000 0.885 21 D CB 1.017 41.453 40.800 -0.607 0.000 1.147 21 D HN 0.472 nan 8.370 nan 0.000 0.478 22 K N 3.006 123.283 120.400 -0.205 0.000 2.211 22 K HA -0.147 4.173 4.320 0.001 0.000 0.204 22 K C 1.825 178.356 176.600 -0.114 0.000 1.047 22 K CA 0.853 57.055 56.287 -0.142 0.000 0.935 22 K CB 0.226 32.650 32.500 -0.127 0.000 0.728 22 K HN 0.398 nan 8.250 nan 0.000 0.452 23 R N -0.268 120.141 120.500 -0.151 0.000 2.189 23 R HA -0.057 4.284 4.340 0.001 0.000 0.223 23 R C 1.437 177.886 176.300 0.249 0.000 1.092 23 R CA 0.844 56.943 56.100 -0.001 0.000 0.989 23 R CB -0.031 30.253 30.300 -0.027 0.000 0.876 23 R HN 0.124 nan 8.270 nan 0.000 0.457 24 F N -0.322 119.649 119.950 0.034 0.000 2.789 24 F HA 0.075 4.602 4.527 0.001 0.000 0.300 24 F C 2.018 177.874 175.800 0.093 0.000 1.132 24 F CA 0.636 58.680 58.000 0.074 0.000 1.404 24 F CB -0.346 38.702 39.000 0.080 0.000 1.114 24 F HN 0.009 nan 8.300 nan 0.000 0.584 25 T N -4.232 110.390 114.554 0.113 0.000 2.975 25 T HA 0.083 4.434 4.350 0.001 0.000 0.257 25 T C 1.805 176.472 174.700 -0.055 0.000 1.003 25 T CA -0.056 61.986 62.100 -0.097 0.000 0.932 25 T CB 0.117 68.632 68.868 -0.590 0.000 1.087 25 T HN 0.104 nan 8.240 nan 0.000 0.512 26 K N 0.844 121.193 120.400 -0.085 0.000 2.103 26 K HA -0.114 4.207 4.320 0.001 0.000 0.207 26 K C 0.020 176.390 176.600 -0.384 0.000 1.048 26 K CA 1.320 57.431 56.287 -0.292 0.000 0.930 26 K CB -0.134 32.074 32.500 -0.487 0.000 0.716 26 K HN 0.509 nan 8.250 nan 0.000 0.444 27 Y N -0.725 119.647 120.300 0.121 0.000 2.722 27 Y HA 0.098 4.649 4.550 0.001 0.000 0.314 27 Y C 0.676 176.654 175.900 0.130 0.000 1.008 27 Y CA -1.079 57.087 58.100 0.110 0.000 1.294 27 Y CB -0.371 38.129 38.460 0.066 0.000 1.231 27 Y HN 0.214 nan 8.280 nan 0.000 0.558 28 W N 1.500 122.840 121.300 0.067 0.000 2.331 28 W HA -0.256 4.405 4.660 0.001 0.000 0.291 28 W C 0.611 177.208 176.519 0.130 0.000 1.214 28 W CA 2.269 59.648 57.345 0.056 0.000 1.228 28 W CB 0.267 29.728 29.460 0.002 0.000 1.135 28 W HN 0.404 nan 8.180 nan 0.000 0.537 29 E N 0.441 120.729 120.200 0.145 0.000 2.171 29 E HA -0.247 4.104 4.350 0.001 0.000 0.197 29 E C 1.421 177.999 176.600 -0.037 0.000 0.997 29 E CA 1.907 58.345 56.400 0.064 0.000 0.810 29 E CB -0.797 28.979 29.700 0.126 0.000 0.738 29 E HN 0.171 nan 8.360 nan 0.000 0.467 30 D N -0.287 120.097 120.400 -0.025 0.000 2.178 30 D HA -0.087 4.554 4.640 0.001 0.000 0.202 30 D C 1.829 178.070 176.300 -0.097 0.000 0.974 30 D CA 0.711 54.692 54.000 -0.031 0.000 0.841 30 D CB -0.028 40.771 40.800 -0.001 0.000 0.953 30 D HN 0.096 nan 8.370 nan 0.000 0.478 31 V N 0.397 120.124 119.914 -0.312 0.000 2.379 31 V HA -0.124 3.996 4.120 0.001 0.000 0.243 31 V C 2.374 178.251 176.094 -0.362 0.000 1.035 31 V CA 1.176 63.208 62.300 -0.447 0.000 1.035 31 V CB -0.390 30.860 31.823 -0.954 0.000 0.673 31 V HN 0.089 nan 8.190 nan 0.000 0.457 32 E N 0.048 119.954 120.200 -0.492 0.000 2.130 32 E HA -0.211 4.139 4.350 0.001 0.000 0.196 32 E C 1.755 178.342 176.600 -0.021 0.000 0.998 32 E CA 1.342 57.639 56.400 -0.171 0.000 0.806 32 E CB 0.005 29.681 29.700 -0.041 0.000 0.738 32 E HN 0.384 nan 8.360 nan 0.000 0.459 33 M N 0.335 119.920 119.600 -0.025 0.000 2.493 33 M HA 0.124 4.604 4.480 0.001 0.000 0.244 33 M C -0.086 176.209 176.300 -0.009 0.000 1.182 33 M CA -0.158 55.140 55.300 -0.003 0.000 0.981 33 M CB -0.542 32.056 32.600 -0.004 0.000 1.551 33 M HN -0.006 nan 8.290 nan 0.000 0.476 34 F N 2.298 122.163 119.950 -0.142 0.000 2.607 34 F HA 0.164 4.692 4.527 0.001 0.000 0.374 34 F C -0.077 175.591 175.800 -0.220 0.000 1.104 34 F CA -0.389 57.509 58.000 -0.170 0.000 1.296 34 F CB 0.508 39.398 39.000 -0.183 0.000 1.085 34 F HN 0.100 nan 8.300 nan 0.000 0.584 35 L N 7.034 127.657 121.223 -1.000 0.000 2.265 35 L HA 0.628 4.968 4.340 0.001 0.000 0.289 35 L C -0.334 175.986 176.870 -0.916 0.000 1.033 35 L CA -0.172 54.224 54.840 -0.739 0.000 0.814 35 L CB 0.294 42.059 42.059 -0.490 0.000 1.203 35 L HN 0.728 nan 8.230 nan 0.000 0.423 36 A N 5.964 128.436 122.820 -0.579 0.000 2.271 36 A HA 0.796 5.117 4.320 0.001 0.000 0.288 36 A C -0.144 177.327 177.584 -0.189 0.000 1.094 36 A CA -0.563 51.232 52.037 -0.403 0.000 0.828 36 A CB 0.566 19.248 19.000 -0.531 0.000 1.091 36 A HN 0.787 nan 8.150 nan 0.000 0.493 37 R N 0.575 121.048 120.500 -0.045 0.000 2.711 37 R HA 0.387 4.727 4.340 0.001 0.000 0.284 37 R C -2.138 174.191 176.300 0.049 0.000 0.968 37 R CA -1.801 54.295 56.100 -0.007 0.000 0.924 37 R CB 1.130 31.439 30.300 0.014 0.000 1.162 37 R HN 0.391 nan 8.270 nan 0.000 0.465 38 P HA -0.203 nan 4.420 nan 0.000 0.216 38 P C 0.328 177.670 177.300 0.069 0.000 1.150 38 P CA 1.396 64.526 63.100 0.051 0.000 0.843 38 P CB 0.140 31.857 31.700 0.029 0.000 0.787 39 D N -2.245 118.195 120.400 0.066 0.000 2.325 39 D HA 0.005 4.646 4.640 0.001 0.000 0.225 39 D C -0.134 176.238 176.300 0.120 0.000 1.096 39 D CA -0.094 53.950 54.000 0.074 0.000 0.844 39 D CB -0.801 40.027 40.800 0.047 0.000 0.925 39 D HN 0.037 nan 8.370 nan 0.000 0.513 40 D N 0.820 121.314 120.400 0.156 0.000 2.399 40 D HA 0.248 4.889 4.640 0.001 0.000 0.241 40 D C -0.269 176.135 176.300 0.174 0.000 1.133 40 D CA -0.237 53.887 54.000 0.205 0.000 0.890 40 D CB 1.444 42.450 40.800 0.343 0.000 1.201 40 D HN 0.146 nan 8.370 nan 0.000 0.432 41 L N 2.417 123.723 121.223 0.138 0.000 2.349 41 L HA 0.376 4.717 4.340 0.001 0.000 0.278 41 L C -1.285 175.577 176.870 -0.013 0.000 0.996 41 L CA -0.647 54.250 54.840 0.095 0.000 0.825 41 L CB 1.820 43.971 42.059 0.154 0.000 1.243 41 L HN 0.075 nan 8.230 nan 0.000 0.412 42 V N 6.627 126.486 119.914 -0.091 0.000 2.394 42 V HA 0.435 4.556 4.120 0.001 0.000 0.282 42 V C 0.180 176.170 176.094 -0.173 0.000 1.031 42 V CA -0.318 61.846 62.300 -0.226 0.000 0.881 42 V CB 1.397 32.958 31.823 -0.437 0.000 0.982 42 V HN 0.600 nan 8.190 nan 0.000 0.451 43 I N 4.679 125.132 120.570 -0.195 0.000 2.328 43 I HA 0.647 4.818 4.170 0.001 0.000 0.287 43 I C 0.310 176.259 176.117 -0.280 0.000 1.012 43 I CA -0.235 60.938 61.300 -0.212 0.000 1.195 43 I CB 1.393 39.289 38.000 -0.173 0.000 1.350 43 I HN 0.689 nan 8.210 nan 0.000 0.464 44 A N 4.838 127.442 122.820 -0.359 0.000 2.350 44 A HA 0.932 5.253 4.320 0.001 0.000 0.324 44 A C -0.161 177.137 177.584 -0.477 0.000 1.118 44 A CA -0.399 51.401 52.037 -0.394 0.000 0.783 44 A CB 1.465 20.101 19.000 -0.606 0.000 1.236 44 A HN 0.687 nan 8.150 nan 0.000 0.457 45 T N -1.241 113.142 114.554 -0.285 0.000 2.821 45 T HA 0.534 4.884 4.350 0.001 0.000 0.306 45 T C -1.073 173.580 174.700 -0.078 0.000 1.313 45 T CA -0.503 61.395 62.100 -0.337 0.000 1.012 45 T CB 0.751 69.463 68.868 -0.261 0.000 1.298 45 T HN 0.781 nan 8.240 nan 0.000 0.502 46 Y N 2.246 122.336 120.300 -0.350 0.000 2.299 46 Y HA 0.515 5.066 4.550 0.002 0.000 0.326 46 Y C -2.420 173.175 175.900 -0.509 0.000 1.164 46 Y CA -1.955 55.838 58.100 -0.512 0.000 1.234 46 Y CB 1.030 39.251 38.460 -0.397 0.000 1.219 46 Y HN 0.490 nan 8.280 nan 0.000 0.497 47 P HA -0.102 nan 4.420 nan 0.000 0.263 47 P C -0.888 176.003 177.300 -0.681 0.000 1.175 47 P CA 0.778 63.168 63.100 -1.182 0.000 0.761 47 P CB 0.303 31.116 31.700 -1.478 0.000 0.794 48 K N -0.021 120.036 120.400 -0.572 0.000 3.192 48 K HA -0.120 4.201 4.320 0.001 0.000 0.278 48 K C 0.278 176.752 176.600 -0.210 0.000 1.164 48 K CA 0.744 56.806 56.287 -0.376 0.000 0.816 48 K CB -2.955 29.332 32.500 -0.354 0.000 1.256 48 K HN 0.430 nan 8.250 nan 0.000 0.497 49 S N -0.732 114.875 115.700 -0.155 0.000 2.540 49 S HA 0.348 4.819 4.470 0.001 0.000 0.218 49 S C 1.196 175.785 174.600 -0.018 0.000 0.977 49 S CA 0.330 58.473 58.200 -0.096 0.000 0.918 49 S CB 1.061 64.229 63.200 -0.053 0.000 0.806 49 S HN 0.771 nan 8.310 nan 0.000 0.496 50 G N 1.350 110.179 108.800 0.048 0.000 2.145 50 G HA2 -0.224 3.736 3.960 0.001 0.000 0.145 50 G HA3 -0.224 3.736 3.960 0.001 0.000 0.145 50 G C 0.637 175.664 174.900 0.212 0.000 1.017 50 G CA 0.204 45.484 45.100 0.299 0.000 0.682 50 G HN 0.383 nan 8.290 nan 0.000 0.504 51 T N 0.693 115.299 114.554 0.087 0.000 2.665 51 T HA -0.180 4.171 4.350 0.001 0.000 0.268 51 T C 2.517 177.285 174.700 0.114 0.000 1.035 51 T CA 2.411 64.535 62.100 0.040 0.000 1.151 51 T CB -0.492 68.376 68.868 0.001 0.000 0.862 51 T HN 0.457 nan 8.240 nan 0.000 0.438 52 T N 0.523 115.211 114.554 0.223 0.000 2.746 52 T HA -0.113 4.238 4.350 0.001 0.000 0.267 52 T C 1.467 176.343 174.700 0.293 0.000 1.039 52 T CA 1.047 63.307 62.100 0.267 0.000 1.142 52 T CB -0.366 68.749 68.868 0.412 0.000 0.866 52 T HN 0.463 nan 8.240 nan 0.000 0.444 53 W N 1.782 123.155 121.300 0.122 0.000 2.354 53 W HA 0.051 4.712 4.660 0.001 0.000 0.315 53 W C 1.973 178.527 176.519 0.058 0.000 1.206 53 W CA 0.025 57.429 57.345 0.097 0.000 1.290 53 W CB -1.066 28.472 29.460 0.130 0.000 1.152 53 W HN 0.226 nan 8.180 nan 0.000 0.489 54 I N 0.213 120.850 120.570 0.112 0.000 2.676 54 I HA -0.257 3.913 4.170 0.001 0.000 0.259 54 I C 2.279 178.399 176.117 0.005 0.000 1.194 54 I CA 1.362 62.621 61.300 -0.068 0.000 1.473 54 I CB -0.323 37.584 38.000 -0.155 0.000 1.096 54 I HN -0.193 nan 8.210 nan 0.000 0.443 55 S N 0.463 116.191 115.700 0.046 0.000 2.368 55 S HA -0.215 4.255 4.470 0.001 0.000 0.224 55 S C 1.805 176.452 174.600 0.078 0.000 1.029 55 S CA 1.524 59.741 58.200 0.029 0.000 0.988 55 S CB -0.172 63.037 63.200 0.015 0.000 0.838 55 S HN 0.464 nan 8.310 nan 0.000 0.462 56 E N 1.195 121.468 120.200 0.121 0.000 2.106 56 E HA -0.060 4.291 4.350 0.001 0.000 0.192 56 E C 1.834 178.562 176.600 0.213 0.000 0.984 56 E CA 0.783 57.281 56.400 0.162 0.000 0.806 56 E CB -0.315 29.482 29.700 0.161 0.000 0.750 56 E HN 0.235 nan 8.360 nan 0.000 0.458 57 V N -0.332 119.685 119.914 0.172 0.000 2.295 57 V HA -0.237 3.884 4.120 0.001 0.000 0.246 57 V C 2.337 178.509 176.094 0.129 0.000 1.049 57 V CA 1.618 64.001 62.300 0.139 0.000 1.024 57 V CB -0.403 31.445 31.823 0.041 0.000 0.648 57 V HN 0.189 nan 8.190 nan 0.000 0.447 58 V N -1.124 118.851 119.914 0.101 0.000 2.407 58 V HA -0.286 3.834 4.120 0.001 0.000 0.248 58 V C 2.171 178.329 176.094 0.106 0.000 1.055 58 V CA 2.300 64.663 62.300 0.104 0.000 1.049 58 V CB -0.777 31.065 31.823 0.032 0.000 0.662 58 V HN 0.650 nan 8.190 nan 0.000 0.455 59 Y N 0.138 120.421 120.300 -0.029 0.000 2.181 59 Y HA -0.246 4.305 4.550 0.001 0.000 0.288 59 Y C 2.523 178.462 175.900 0.065 0.000 1.146 59 Y CA 1.856 59.930 58.100 -0.042 0.000 1.164 59 Y CB -0.177 38.257 38.460 -0.043 0.000 0.982 59 Y HN 0.137 nan 8.280 nan 0.000 0.515 60 M N -0.698 119.017 119.600 0.191 0.000 2.159 60 M HA -0.236 4.245 4.480 0.001 0.000 0.263 60 M C 2.086 178.420 176.300 0.057 0.000 1.063 60 M CA 1.678 57.043 55.300 0.109 0.000 1.110 60 M CB -0.467 32.221 32.600 0.148 0.000 1.374 60 M HN 0.336 nan 8.290 nan 0.000 0.411 61 I N -1.102 119.532 120.570 0.107 0.000 2.179 61 I HA -0.306 3.865 4.170 0.001 0.000 0.242 61 I C 2.235 178.407 176.117 0.091 0.000 1.088 61 I CA 1.427 62.791 61.300 0.106 0.000 1.357 61 I CB -0.502 37.591 38.000 0.155 0.000 1.051 61 I HN 0.153 nan 8.210 nan 0.000 0.409 62 Y N 1.376 121.605 120.300 -0.118 0.000 2.256 62 Y HA -0.193 4.358 4.550 0.001 0.000 0.288 62 Y C 2.009 177.792 175.900 -0.194 0.000 1.155 62 Y CA 1.198 59.200 58.100 -0.164 0.000 1.203 62 Y CB -0.246 38.074 38.460 -0.234 0.000 0.980 62 Y HN 0.053 nan 8.280 nan 0.000 0.530 63 K N 0.715 121.064 120.400 -0.085 0.000 2.446 63 K HA 0.024 4.345 4.320 0.001 0.000 0.203 63 K C -0.126 176.437 176.600 -0.061 0.000 1.027 63 K CA 0.207 56.427 56.287 -0.113 0.000 1.166 63 K CB 0.041 32.432 32.500 -0.180 0.000 0.869 63 K HN 0.248 nan 8.250 nan 0.000 0.504 64 E N 0.203 120.377 120.200 -0.042 0.000 2.269 64 E HA -0.207 4.144 4.350 0.001 0.000 0.223 64 E C 0.532 177.120 176.600 -0.020 0.000 1.244 64 E CA 1.033 57.416 56.400 -0.029 0.000 0.713 64 E CB -2.259 27.419 29.700 -0.036 0.000 1.178 64 E HN 0.644 nan 8.360 nan 0.000 0.370 65 G N -1.004 107.788 108.800 -0.013 0.000 2.221 65 G HA2 -0.312 3.649 3.960 0.001 0.000 0.265 65 G HA3 -0.312 3.649 3.960 0.001 0.000 0.265 65 G C 0.109 174.985 174.900 -0.039 0.000 1.041 65 G CA 0.857 45.947 45.100 -0.015 0.000 0.807 65 G HN 0.912 nan 8.290 nan 0.000 0.502 66 D N 0.131 120.503 120.400 -0.045 0.000 2.456 66 D HA 0.666 5.307 4.640 0.001 0.000 0.219 66 D C 0.897 177.152 176.300 -0.075 0.000 1.126 66 D CA 0.131 54.101 54.000 -0.050 0.000 0.890 66 D CB 1.247 42.027 40.800 -0.034 0.000 1.025 66 D HN 0.586 nan 8.370 nan 0.000 0.511 74 A N 1.720 124.243 122.820 -0.495 0.000 2.520 74 A HA 0.166 4.487 4.320 0.001 0.000 0.235 74 A C 1.744 178.870 177.584 -0.764 0.000 1.065 74 A CA 0.051 51.619 52.037 -0.783 0.000 0.764 74 A CB 0.081 18.209 19.000 -1.453 0.000 1.002 74 A HN 0.684 nan 8.150 nan 0.000 0.502 75 I N 0.980 121.146 120.570 -0.672 0.000 2.361 75 I HA -0.221 3.949 4.170 0.001 0.000 0.251 75 I C 1.706 177.626 176.117 -0.329 0.000 1.133 75 I CA 1.755 62.779 61.300 -0.460 0.000 1.413 75 I CB -0.170 37.639 38.000 -0.319 0.000 1.073 75 I HN 0.818 nan 8.210 nan 0.000 0.424 76 F N -0.305 119.512 119.950 -0.222 0.000 2.771 76 F HA 0.075 4.603 4.527 0.001 0.000 0.299 76 F C 1.638 177.401 175.800 -0.063 0.000 1.177 76 F CA 0.331 58.275 58.000 -0.093 0.000 1.450 76 F CB -1.133 37.846 39.000 -0.035 0.000 1.114 76 F HN 0.035 nan 8.300 nan 0.000 0.587 77 N N 0.785 119.368 118.700 -0.195 0.000 2.482 77 N HA 0.088 4.829 4.740 0.001 0.000 0.179 77 N C 1.768 177.224 175.510 -0.090 0.000 1.039 77 N CA 0.478 53.475 53.050 -0.088 0.000 0.884 77 N CB -0.123 38.252 38.487 -0.187 0.000 1.113 77 N HN 0.281 nan 8.380 nan 0.000 0.440 78 R N 0.146 120.537 120.500 -0.182 0.000 2.115 78 R HA 0.179 4.520 4.340 0.001 0.000 0.226 78 R C 0.139 176.402 176.300 -0.061 0.000 1.100 78 R CA 0.837 56.847 56.100 -0.151 0.000 0.980 78 R CB 0.278 30.332 30.300 -0.411 0.000 0.875 78 R HN 0.134 nan 8.270 nan 0.000 0.445 79 I N 1.841 122.368 120.570 -0.072 0.000 2.623 79 I HA 0.239 4.410 4.170 0.001 0.000 0.275 79 I C -2.498 173.631 176.117 0.020 0.000 1.108 79 I CA -2.412 58.874 61.300 -0.025 0.000 1.120 79 I CB 1.878 39.846 38.000 -0.054 0.000 1.249 79 I HN -0.252 nan 8.210 nan 0.000 0.500 80 P HA -0.122 nan 4.420 nan 0.000 0.266 80 P C -0.818 176.543 177.300 0.102 0.000 1.195 80 P CA 0.083 63.234 63.100 0.085 0.000 0.768 80 P CB 0.275 32.014 31.700 0.064 0.000 0.838 81 Y N 4.773 125.054 120.300 -0.031 0.000 2.600 81 Y HA 0.106 4.657 4.550 0.002 0.000 0.351 81 Y C 1.136 176.959 175.900 -0.128 0.000 1.042 81 Y CA -1.206 56.843 58.100 -0.085 0.000 1.333 81 Y CB -0.640 37.792 38.460 -0.046 0.000 1.172 81 Y HN 0.267 nan 8.280 nan 0.000 0.517 82 L N 4.205 125.478 121.223 0.083 0.000 2.017 82 L HA -0.304 4.037 4.340 0.001 0.000 0.234 82 L C 2.256 179.006 176.870 -0.200 0.000 1.097 82 L CA 2.775 57.553 54.840 -0.102 0.000 0.816 82 L CB -0.430 41.558 42.059 -0.118 0.000 0.914 82 L HN 0.732 nan 8.230 nan 0.000 0.444 83 E N -0.941 119.135 120.200 -0.206 0.000 2.489 83 E HA -0.036 4.314 4.350 0.001 0.000 0.193 83 E C 0.777 176.923 176.600 -0.756 0.000 1.057 83 E CA 0.196 56.410 56.400 -0.310 0.000 0.866 83 E CB -1.164 28.515 29.700 -0.034 0.000 0.916 83 E HN 0.456 nan 8.360 nan 0.000 0.500 84 C N 2.111 120.765 119.300 -1.077 0.000 2.648 84 C HA 0.416 4.877 4.460 0.001 0.000 0.419 84 C C 0.271 174.923 174.990 -0.565 0.000 1.352 84 C CA -0.092 58.148 59.018 -1.298 0.000 1.816 84 C CB -0.916 26.134 27.740 -1.150 0.000 2.598 84 C HN 0.495 nan 8.230 nan 0.000 0.598 85 R N 4.046 124.379 120.500 -0.279 0.000 2.561 85 R HA 0.399 4.740 4.340 0.001 0.000 0.266 85 R C -1.338 175.105 176.300 0.239 0.000 1.091 85 R CA -0.132 55.994 56.100 0.044 0.000 0.927 85 R CB 0.615 30.973 30.300 0.098 0.000 1.240 85 R HN 0.712 nan 8.270 nan 0.000 0.449 86 N N 3.485 122.269 118.700 0.140 0.000 2.707 86 N HA 0.217 4.958 4.740 0.001 0.000 0.249 86 N C -0.802 174.762 175.510 0.090 0.000 1.299 86 N CA -0.046 53.083 53.050 0.132 0.000 0.769 86 N CB 0.444 38.987 38.487 0.093 0.000 1.236 86 N HN 0.743 nan 8.380 nan 0.000 0.524 87 E N 0.304 120.581 120.200 0.129 0.000 3.304 87 E HA -0.273 4.077 4.350 0.001 0.000 0.365 87 E C -0.316 176.281 176.600 -0.004 0.000 1.512 87 E CA 1.411 57.864 56.400 0.089 0.000 1.642 87 E CB -0.661 29.091 29.700 0.086 0.000 1.738 87 E HN 0.540 nan 8.360 nan 0.000 0.483 88 D N 0.300 120.695 120.400 -0.008 0.000 2.349 88 D HA 0.119 4.760 4.640 0.001 0.000 0.214 88 D C 1.717 178.010 176.300 -0.012 0.000 1.063 88 D CA 0.055 54.038 54.000 -0.028 0.000 0.847 88 D CB 0.070 40.854 40.800 -0.027 0.000 0.933 88 D HN 0.100 nan 8.370 nan 0.000 0.513 89 L N -0.139 121.085 121.223 0.001 0.000 2.202 89 L HA 0.265 4.606 4.340 0.001 0.000 0.205 89 L C 0.249 177.119 176.870 0.000 0.000 1.083 89 L CA 1.042 55.883 54.840 0.002 0.000 0.790 89 L CB 0.394 42.456 42.059 0.005 0.000 0.942 89 L HN -0.190 nan 8.230 nan 0.000 0.452 90 I N 0.034 120.605 120.570 0.001 0.000 2.533 90 I HA 0.282 4.453 4.170 0.001 0.000 0.290 90 I C -0.902 175.203 176.117 -0.020 0.000 1.056 90 I CA -0.440 60.855 61.300 -0.008 0.000 1.057 90 I CB 1.777 39.771 38.000 -0.010 0.000 1.240 90 I HN 0.056 nan 8.210 nan 0.000 0.423 91 N N 3.119 121.801 118.700 -0.030 0.000 2.699 91 N HA 0.250 4.991 4.740 0.001 0.000 0.271 91 N C 0.642 176.126 175.510 -0.043 0.000 1.216 91 N CA -0.208 52.814 53.050 -0.047 0.000 0.844 91 N CB 1.404 39.864 38.487 -0.044 0.000 1.462 91 N HN 0.777 nan 8.380 nan 0.000 0.555 92 G N 2.636 111.387 108.800 -0.082 0.000 2.422 92 G HA2 -0.144 3.817 3.960 0.001 0.000 0.218 92 G HA3 -0.144 3.817 3.960 0.001 0.000 0.218 92 G C 1.321 176.201 174.900 -0.034 0.000 1.140 92 G CA 0.569 45.633 45.100 -0.059 0.000 0.775 92 G HN 0.554 nan 8.290 nan 0.000 0.545 93 I N 0.950 121.494 120.570 -0.044 0.000 2.252 93 I HA -0.115 4.056 4.170 0.001 0.000 0.245 93 I C 2.541 178.712 176.117 0.090 0.000 1.102 93 I CA 1.444 62.763 61.300 0.032 0.000 1.385 93 I CB -0.762 37.260 38.000 0.037 0.000 1.064 93 I HN 0.246 nan 8.210 nan 0.000 0.414 94 K N 1.154 121.575 120.400 0.035 0.000 2.057 94 K HA -0.199 4.122 4.320 0.001 0.000 0.207 94 K C 2.152 178.779 176.600 0.044 0.000 1.049 94 K CA 1.350 57.655 56.287 0.031 0.000 0.931 94 K CB -0.025 32.476 32.500 0.001 0.000 0.714 94 K HN 0.300 nan 8.250 nan 0.000 0.440 95 Q N 0.215 120.041 119.800 0.043 0.000 2.124 95 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 95 Q C 2.160 178.204 176.000 0.074 0.000 0.977 95 Q CA 1.553 57.387 55.803 0.052 0.000 0.850 95 Q CB -0.051 28.718 28.738 0.053 0.000 0.901 95 Q HN 0.359 nan 8.270 nan 0.000 0.429 96 L N 0.249 121.535 121.223 0.105 0.000 2.109 96 L HA -0.166 4.175 4.340 0.001 0.000 0.207 96 L C 2.162 179.127 176.870 0.159 0.000 1.086 96 L CA 1.033 55.972 54.840 0.164 0.000 0.760 96 L CB -0.153 42.057 42.059 0.252 0.000 0.910 96 L HN 0.095 nan 8.230 nan 0.000 0.437 97 K N 0.102 120.582 120.400 0.134 0.000 2.209 97 K HA -0.160 4.161 4.320 0.001 0.000 0.204 97 K C 1.413 178.034 176.600 0.036 0.000 1.048 97 K CA 1.155 57.478 56.287 0.060 0.000 0.940 97 K CB 0.056 32.577 32.500 0.034 0.000 0.729 97 K HN 0.336 nan 8.250 nan 0.000 0.451 98 E N 0.216 120.442 120.200 0.044 0.000 2.463 98 E HA 0.017 4.368 4.350 0.001 0.000 0.193 98 E C -0.349 176.274 176.600 0.038 0.000 1.041 98 E CA -0.070 56.349 56.400 0.031 0.000 0.879 98 E CB 0.556 30.272 29.700 0.026 0.000 0.997 98 E HN -0.023 nan 8.360 nan 0.000 0.478 99 K N 1.530 121.962 120.400 0.054 0.000 2.172 99 K HA 0.146 4.466 4.320 0.001 0.000 0.276 99 K C -0.560 176.072 176.600 0.054 0.000 1.013 99 K CA -0.240 56.082 56.287 0.058 0.000 0.913 99 K CB 0.834 33.379 32.500 0.076 0.000 1.055 99 K HN -0.162 nan 8.250 nan 0.000 0.461 100 E N 0.912 121.142 120.200 0.049 0.000 2.366 100 E HA 0.133 4.484 4.350 0.001 0.000 0.266 100 E C -0.584 176.050 176.600 0.058 0.000 1.051 100 E CA -0.008 56.418 56.400 0.044 0.000 0.884 100 E CB 1.123 30.845 29.700 0.037 0.000 1.006 100 E HN 0.458 nan 8.360 nan 0.000 0.417 101 S N 2.567 118.298 115.700 0.052 0.000 2.592 101 S HA 0.264 4.734 4.470 0.001 0.000 0.271 101 S C -2.037 172.604 174.600 0.068 0.000 1.326 101 S CA -1.141 57.098 58.200 0.065 0.000 1.024 101 S CB 0.374 63.603 63.200 0.048 0.000 0.921 101 S HN 0.387 nan 8.310 nan 0.000 0.527 102 P HA 0.332 nan 4.420 nan 0.000 0.286 102 P C -1.002 176.398 177.300 0.166 0.000 1.269 102 P CA -0.519 62.665 63.100 0.140 0.000 0.787 102 P CB 0.575 32.376 31.700 0.168 0.000 0.920 103 R N 2.579 123.165 120.500 0.142 0.000 2.459 103 R HA 0.592 4.933 4.340 0.001 0.000 0.281 103 R C 0.097 176.452 176.300 0.092 0.000 1.050 103 R CA -0.711 55.462 56.100 0.120 0.000 1.055 103 R CB 0.854 31.239 30.300 0.142 0.000 1.045 103 R HN 0.467 nan 8.270 nan 0.000 0.495 104 I N 2.319 122.902 120.570 0.023 0.000 2.378 104 I HA 0.270 4.440 4.170 0.001 0.000 0.291 104 I C -0.558 175.549 176.117 -0.016 0.000 0.992 104 I CA -1.048 60.225 61.300 -0.045 0.000 1.154 104 I CB 1.986 39.889 38.000 -0.162 0.000 1.315 104 I HN 0.226 nan 8.210 nan 0.000 0.448 105 V N 6.487 126.381 119.914 -0.034 0.000 2.417 105 V HA 0.351 4.471 4.120 0.001 0.000 0.291 105 V C 0.021 176.039 176.094 -0.127 0.000 1.024 105 V CA -0.800 61.465 62.300 -0.059 0.000 0.861 105 V CB 1.668 33.456 31.823 -0.059 0.000 0.985 105 V HN 0.661 nan 8.190 nan 0.000 0.436 106 K N 2.959 123.291 120.400 -0.114 0.000 2.159 106 K HA 0.716 5.037 4.320 0.001 0.000 0.266 106 K C -0.697 175.783 176.600 -0.200 0.000 0.975 106 K CA -0.120 56.051 56.287 -0.193 0.000 0.865 106 K CB 1.778 34.146 32.500 -0.219 0.000 1.087 106 K HN 0.775 nan 8.250 nan 0.000 0.446 107 T N 1.571 115.947 114.554 -0.297 0.000 2.853 107 T HA 0.308 4.659 4.350 0.001 0.000 0.311 107 T C -0.801 173.704 174.700 -0.325 0.000 1.307 107 T CA -0.608 61.372 62.100 -0.200 0.000 1.019 107 T CB 0.961 69.811 68.868 -0.030 0.000 1.264 107 T HN 0.734 nan 8.240 nan 0.000 0.497 108 H N 2.250 121.283 119.070 -0.060 0.000 2.785 108 H HA 0.403 4.960 4.556 0.001 0.000 0.268 108 H C 0.177 175.549 175.328 0.073 0.000 1.153 108 H CA -0.078 55.785 56.048 -0.308 0.000 1.111 108 H CB 0.266 29.375 29.762 -1.088 0.000 1.633 108 H HN 0.317 nan 8.280 nan 0.000 0.576 109 L N 3.636 125.143 121.223 0.474 0.000 2.397 109 L HA 0.188 4.528 4.340 0.001 0.000 0.271 109 L C -1.801 175.451 176.870 0.636 0.000 1.148 109 L CA -1.651 53.577 54.840 0.648 0.000 0.825 109 L CB 0.519 42.920 42.059 0.571 0.000 1.117 109 L HN -0.038 nan 8.230 nan 0.000 0.456 110 P HA 0.173 nan 4.420 nan 0.000 0.274 110 P C -2.328 174.999 177.300 0.045 0.000 1.246 110 P CA -1.674 61.479 63.100 0.088 0.000 0.795 110 P CB 0.248 32.024 31.700 0.126 0.000 1.006 111 P HA -0.198 nan 4.420 nan 0.000 0.216 111 P C 1.368 178.700 177.300 0.052 0.000 1.150 111 P CA 2.234 65.151 63.100 -0.304 0.000 0.843 111 P CB -0.280 31.008 31.700 -0.687 0.000 0.787 112 K N -0.447 119.964 120.400 0.018 0.000 2.439 112 K HA -0.026 4.294 4.320 0.001 0.000 0.197 112 K C 1.533 178.275 176.600 0.237 0.000 1.041 112 K CA 1.085 57.428 56.287 0.093 0.000 0.970 112 K CB -0.600 31.922 32.500 0.037 0.000 0.773 112 K HN 0.197 nan 8.250 nan 0.000 0.479 113 L N 0.862 122.278 121.223 0.322 0.000 2.638 113 L HA 0.233 4.574 4.340 0.001 0.000 0.232 113 L C 0.522 177.725 176.870 0.554 0.000 1.099 113 L CA -0.611 54.529 54.840 0.499 0.000 0.883 113 L CB 0.275 42.646 42.059 0.521 0.000 1.136 113 L HN 0.158 nan 8.230 nan 0.000 0.492 114 L N 1.902 123.395 121.223 0.449 0.000 2.456 114 L HA 0.222 4.563 4.340 0.001 0.000 0.272 114 L C -1.995 175.095 176.870 0.366 0.000 1.189 114 L CA -1.134 53.934 54.840 0.379 0.000 0.846 114 L CB 0.114 42.341 42.059 0.280 0.000 1.111 114 L HN -0.200 nan 8.230 nan 0.000 0.475 115 P HA -0.002 nan 4.420 nan 0.000 0.261 115 P C -0.098 177.346 177.300 0.240 0.000 1.183 115 P CA 0.369 63.614 63.100 0.242 0.000 0.761 115 P CB 0.711 32.526 31.700 0.191 0.000 0.785 116 A N 3.325 126.300 122.820 0.259 0.000 2.076 116 A HA -0.189 4.132 4.320 0.001 0.000 0.220 116 A C 2.395 180.106 177.584 0.212 0.000 1.160 116 A CA 1.975 54.217 52.037 0.341 0.000 0.653 116 A CB -1.209 17.957 19.000 0.276 0.000 0.801 116 A HN 0.513 nan 8.150 nan 0.000 0.455 117 S N -1.359 114.371 115.700 0.050 0.000 2.400 117 S HA -0.141 4.329 4.470 0.001 0.000 0.232 117 S C 1.577 176.140 174.600 -0.061 0.000 1.025 117 S CA 1.430 59.597 58.200 -0.055 0.000 0.993 117 S CB -0.552 62.528 63.200 -0.199 0.000 0.808 117 S HN 0.504 nan 8.310 nan 0.000 0.478 118 F N 0.237 120.166 119.950 -0.036 0.000 2.186 118 F HA 0.027 4.555 4.527 0.001 0.000 0.299 118 F C 1.865 177.593 175.800 -0.121 0.000 1.090 118 F CA 0.779 58.693 58.000 -0.144 0.000 1.307 118 F CB -0.847 37.947 39.000 -0.343 0.000 1.019 118 F HN 0.343 nan 8.300 nan 0.000 0.489 119 W N 0.317 121.775 121.300 0.263 0.000 2.409 119 W HA -0.081 4.580 4.660 0.001 0.000 0.299 119 W C 2.317 178.901 176.519 0.109 0.000 1.203 119 W CA 0.489 57.928 57.345 0.156 0.000 1.298 119 W CB -0.529 28.992 29.460 0.101 0.000 1.127 119 W HN -0.192 nan 8.180 nan 0.000 0.528 120 E N 1.057 121.436 120.200 0.297 0.000 2.118 120 E HA -0.178 4.173 4.350 0.001 0.000 0.195 120 E C 1.582 178.259 176.600 0.129 0.000 0.992 120 E CA 1.294 57.798 56.400 0.174 0.000 0.804 120 E CB -0.422 29.346 29.700 0.114 0.000 0.741 120 E HN 0.426 nan 8.360 nan 0.000 0.458 121 K N 0.679 121.150 120.400 0.119 0.000 2.444 121 K HA 0.011 4.332 4.320 0.001 0.000 0.193 121 K C 0.366 177.038 176.600 0.120 0.000 1.024 121 K CA -0.097 56.246 56.287 0.093 0.000 1.077 121 K CB -0.053 32.483 32.500 0.061 0.000 0.833 121 K HN -0.041 nan 8.250 nan 0.000 0.517 122 N N 1.275 120.073 118.700 0.165 0.000 2.727 122 N HA -0.165 4.576 4.740 0.001 0.000 0.249 122 N C -0.837 174.766 175.510 0.155 0.000 1.048 122 N CA 0.317 53.471 53.050 0.173 0.000 0.714 122 N CB -2.023 36.543 38.487 0.131 0.000 0.959 122 N HN 0.225 nan 8.380 nan 0.000 0.544 123 C N 0.691 120.092 119.300 0.168 0.000 2.676 123 C HA 0.155 4.616 4.460 0.001 0.000 0.416 123 C C 1.357 176.434 174.990 0.145 0.000 1.299 123 C CA -0.560 58.551 59.018 0.155 0.000 2.048 123 C CB 0.226 28.095 27.740 0.215 0.000 2.713 123 C HN 0.322 nan 8.230 nan 0.000 0.624 124 K N 2.064 122.543 120.400 0.132 0.000 2.295 124 K HA 0.487 4.808 4.320 0.001 0.000 0.270 124 K C -0.317 176.406 176.600 0.205 0.000 1.011 124 K CA 0.563 56.964 56.287 0.189 0.000 0.953 124 K CB 0.477 33.038 32.500 0.102 0.000 0.956 124 K HN 0.614 nan 8.250 nan 0.000 0.477 125 M N 2.727 122.493 119.600 0.277 0.000 2.575 125 M HA 0.479 4.960 4.480 0.001 0.000 0.284 125 M C -0.911 175.447 176.300 0.095 0.000 1.253 125 M CA -0.755 54.630 55.300 0.143 0.000 0.861 125 M CB 1.987 34.658 32.600 0.118 0.000 1.733 125 M HN 0.363 nan 8.290 nan 0.000 0.462 126 I N 1.409 121.950 120.570 -0.049 0.000 2.447 126 I HA 0.389 4.560 4.170 0.001 0.000 0.287 126 I C -1.694 174.275 176.117 -0.246 0.000 1.023 126 I CA -0.674 60.526 61.300 -0.167 0.000 1.083 126 I CB 1.846 39.746 38.000 -0.166 0.000 1.245 126 I HN 0.588 nan 8.210 nan 0.000 0.434 127 Y N 7.395 127.433 120.300 -0.437 0.000 2.352 127 Y HA 0.691 5.241 4.550 0.001 0.000 0.339 127 Y C -1.418 174.079 175.900 -0.671 0.000 0.992 127 Y CA -0.832 56.885 58.100 -0.638 0.000 1.100 127 Y CB 1.613 39.645 38.460 -0.714 0.000 1.192 127 Y HN 0.489 nan 8.280 nan 0.000 0.458 128 L N 7.405 127.946 121.223 -1.137 0.000 2.365 128 L HA 0.762 5.102 4.340 0.001 0.000 0.273 128 L C -0.969 175.341 176.870 -0.933 0.000 1.000 128 L CA -0.502 53.822 54.840 -0.860 0.000 0.819 128 L CB 1.089 42.866 42.059 -0.470 0.000 1.284 128 L HN 0.910 nan 8.230 nan 0.000 0.418 129 C N 3.039 121.956 119.300 -0.638 0.000 2.913 129 C HA 0.942 5.403 4.460 0.001 0.000 0.322 129 C C -0.477 174.603 174.990 0.150 0.000 1.292 129 C CA -0.989 57.886 59.018 -0.238 0.000 1.649 129 C CB 1.953 29.613 27.740 -0.134 0.000 2.139 129 C HN 1.091 nan 8.230 nan 0.000 0.475 130 R N 1.354 122.106 120.500 0.421 0.000 2.707 130 R HA 0.418 4.759 4.340 0.001 0.000 0.272 130 R C -0.813 175.832 176.300 0.575 0.000 1.011 130 R CA -0.304 56.068 56.100 0.453 0.000 0.893 130 R CB 1.429 31.806 30.300 0.129 0.000 1.233 130 R HN 1.056 nan 8.270 nan 0.000 0.464 131 N N 2.434 121.371 118.700 0.394 0.000 2.458 131 N HA -0.066 4.675 4.740 0.001 0.000 0.258 131 N C 0.629 176.051 175.510 -0.146 0.000 1.219 131 N CA 0.692 53.781 53.050 0.066 0.000 0.902 131 N CB 1.578 40.040 38.487 -0.041 0.000 1.076 131 N HN 0.696 nan 8.380 nan 0.000 0.455 132 A N 4.103 126.636 122.820 -0.478 0.000 1.927 132 A HA -0.244 4.076 4.320 0.001 0.000 0.220 132 A C 2.172 179.461 177.584 -0.491 0.000 1.185 132 A CA 1.592 53.153 52.037 -0.792 0.000 0.639 132 A CB -0.509 17.898 19.000 -0.988 0.000 0.820 132 A HN 0.868 nan 8.150 nan 0.000 0.451 133 K N -0.981 119.122 120.400 -0.495 0.000 2.097 133 K HA -0.132 4.188 4.320 0.001 0.000 0.205 133 K C 1.349 177.849 176.600 -0.166 0.000 1.050 133 K CA 1.365 57.292 56.287 -0.599 0.000 0.938 133 K CB -0.210 31.624 32.500 -1.110 0.000 0.718 133 K HN 0.401 nan 8.250 nan 0.000 0.442 134 D N 0.295 120.641 120.400 -0.091 0.000 2.224 134 D HA -0.077 4.564 4.640 0.001 0.000 0.205 134 D C 1.838 178.134 176.300 -0.006 0.000 0.965 134 D CA 0.552 54.574 54.000 0.036 0.000 0.852 134 D CB 0.104 40.939 40.800 0.058 0.000 0.947 134 D HN -0.096 nan 8.370 nan 0.000 0.494 135 V N 1.183 121.066 119.914 -0.051 0.000 2.358 135 V HA -0.191 3.930 4.120 0.001 0.000 0.246 135 V C 2.503 178.670 176.094 0.121 0.000 1.047 135 V CA 1.650 63.972 62.300 0.037 0.000 1.035 135 V CB -0.628 31.256 31.823 0.101 0.000 0.658 135 V HN 0.164 nan 8.190 nan 0.000 0.452 136 A N -0.191 122.569 122.820 -0.101 0.000 1.908 136 A HA -0.174 4.147 4.320 0.001 0.000 0.218 136 A C 2.387 180.163 177.584 0.320 0.000 1.181 136 A CA 2.178 54.171 52.037 -0.073 0.000 0.627 136 A CB -0.666 18.006 19.000 -0.545 0.000 0.818 136 A HN 0.342 nan 8.150 nan 0.000 0.445 137 V N -0.747 119.313 119.914 0.243 0.000 2.307 137 V HA -0.198 3.923 4.120 0.001 0.000 0.245 137 V C 2.786 179.015 176.094 0.224 0.000 1.045 137 V CA 2.305 64.686 62.300 0.135 0.000 1.024 137 V CB -0.769 30.991 31.823 -0.105 0.000 0.651 137 V HN 0.635 nan 8.190 nan 0.000 0.449 138 S N -1.496 114.315 115.700 0.184 0.000 2.382 138 S HA -0.199 4.272 4.470 0.001 0.000 0.228 138 S C 2.028 176.790 174.600 0.269 0.000 1.027 138 S CA 1.330 59.632 58.200 0.169 0.000 0.991 138 S CB -0.374 62.831 63.200 0.010 0.000 0.823 138 S HN 0.615 nan 8.310 nan 0.000 0.469 139 Y N 0.855 121.264 120.300 0.182 0.000 2.293 139 Y HA -0.047 4.504 4.550 0.001 0.000 0.291 139 Y C 2.019 177.927 175.900 0.014 0.000 1.137 139 Y CA 0.741 58.983 58.100 0.237 0.000 1.202 139 Y CB -1.199 37.563 38.460 0.503 0.000 0.990 139 Y HN 0.522 nan 8.280 nan 0.000 0.537 140 Y N -0.639 119.528 120.300 -0.222 0.000 2.145 140 Y HA -0.318 4.233 4.550 0.002 0.000 0.286 140 Y C 1.928 177.588 175.900 -0.399 0.000 1.145 140 Y CA 2.042 59.682 58.100 -0.768 0.000 1.148 140 Y CB -1.052 37.105 38.460 -0.504 0.000 0.981 140 Y HN 0.058 nan 8.280 nan 0.000 0.507 141 Y N -1.399 118.792 120.300 -0.181 0.000 2.373 141 Y HA -0.165 4.386 4.550 0.001 0.000 0.293 141 Y C 2.257 178.114 175.900 -0.071 0.000 1.129 141 Y CA 1.509 59.484 58.100 -0.208 0.000 1.226 141 Y CB -0.858 37.572 38.460 -0.050 0.000 1.000 141 Y HN 0.278 nan 8.280 nan 0.000 0.549 142 F N -0.263 119.718 119.950 0.050 0.000 2.134 142 F HA -0.190 4.338 4.527 0.001 0.000 0.299 142 F C 1.814 177.674 175.800 0.100 0.000 1.097 142 F CA 1.199 59.260 58.000 0.103 0.000 1.264 142 F CB -0.522 38.611 39.000 0.222 0.000 1.001 142 F HN -0.049 nan 8.300 nan 0.000 0.479 143 L N -0.051 121.206 121.223 0.058 0.000 2.131 143 L HA -0.190 4.151 4.340 0.001 0.000 0.210 143 L C 2.256 179.062 176.870 -0.106 0.000 1.092 143 L CA 1.404 56.249 54.840 0.009 0.000 0.759 143 L CB -0.815 41.218 42.059 -0.044 0.000 0.903 143 L HN 0.179 nan 8.230 nan 0.000 0.435 144 L N -1.843 119.248 121.223 -0.219 0.000 2.109 144 L HA -0.202 4.139 4.340 0.001 0.000 0.207 144 L C 2.496 179.292 176.870 -0.123 0.000 1.086 144 L CA 1.159 55.884 54.840 -0.192 0.000 0.760 144 L CB -0.455 41.447 42.059 -0.261 0.000 0.910 144 L HN 0.349 nan 8.230 nan 0.000 0.437 145 M N -0.170 119.354 119.600 -0.127 0.000 2.175 145 M HA -0.077 4.404 4.480 0.001 0.000 0.264 145 M C 0.620 176.796 176.300 -0.207 0.000 1.063 145 M CA 1.217 56.444 55.300 -0.121 0.000 1.119 145 M CB 0.338 32.898 32.600 -0.067 0.000 1.377 145 M HN -0.045 nan 8.290 nan 0.000 0.415 146 I N 2.209 122.565 120.570 -0.357 0.000 2.421 146 I HA -0.029 4.142 4.170 0.001 0.000 0.291 146 I C 1.821 177.781 176.117 -0.261 0.000 1.089 146 I CA 0.265 61.307 61.300 -0.429 0.000 1.354 146 I CB 0.117 37.637 38.000 -0.800 0.000 1.413 146 I HN 0.396 nan 8.210 nan 0.000 0.513 147 T N 1.845 116.280 114.554 -0.199 0.000 2.759 147 T HA -0.169 4.182 4.350 0.001 0.000 0.269 147 T C 1.498 176.139 174.700 -0.099 0.000 1.042 147 T CA 1.553 63.581 62.100 -0.119 0.000 1.140 147 T CB -0.284 68.529 68.868 -0.092 0.000 0.864 147 T HN 0.619 nan 8.240 nan 0.000 0.455 148 S N -0.410 115.199 115.700 -0.152 0.000 2.603 148 S HA 0.175 4.646 4.470 0.001 0.000 0.220 148 S C -0.248 174.402 174.600 0.083 0.000 0.967 148 S CA -0.736 57.416 58.200 -0.080 0.000 0.920 148 S CB -0.512 62.618 63.200 -0.117 0.000 0.773 148 S HN 0.466 nan 8.310 nan 0.000 0.529 149 Y N 2.517 122.759 120.300 -0.096 0.000 2.331 149 Y HA 0.537 5.088 4.550 0.001 0.000 0.338 149 Y C -2.703 173.200 175.900 0.005 0.000 0.992 149 Y CA -3.884 54.193 58.100 -0.038 0.000 1.121 149 Y CB 0.482 38.975 38.460 0.056 0.000 1.184 149 Y HN 0.063 nan 8.280 nan 0.000 0.469 150 P HA 0.001 nan 4.420 nan 0.000 0.263 150 P C -0.416 176.970 177.300 0.144 0.000 1.195 150 P CA 0.289 63.478 63.100 0.149 0.000 0.762 150 P CB 0.284 32.094 31.700 0.184 0.000 0.799 151 N N 4.441 123.180 118.700 0.065 0.000 2.468 151 N HA 0.105 4.846 4.740 0.001 0.000 0.265 151 N C -2.014 173.514 175.510 0.030 0.000 1.199 151 N CA -1.087 51.969 53.050 0.010 0.000 0.928 151 N CB -0.062 38.411 38.487 -0.023 0.000 1.059 151 N HN 0.337 nan 8.380 nan 0.000 0.467 152 P HA -0.016 nan 4.420 nan 0.000 0.267 152 P C 0.588 177.945 177.300 0.094 0.000 1.200 152 P CA -0.240 62.916 63.100 0.093 0.000 0.772 152 P CB 0.802 32.626 31.700 0.208 0.000 0.855 153 K N 0.555 120.992 120.400 0.061 0.000 2.147 153 K HA -0.026 4.295 4.320 0.001 0.000 0.205 153 K C 0.631 177.273 176.600 0.071 0.000 1.049 153 K CA 1.349 57.664 56.287 0.047 0.000 0.936 153 K CB 0.012 32.521 32.500 0.016 0.000 0.722 153 K HN 0.753 nan 8.250 nan 0.000 0.446 154 S N -2.615 113.141 115.700 0.093 0.000 2.595 154 S HA 0.142 4.612 4.470 0.001 0.000 0.270 154 S C 0.235 174.859 174.600 0.040 0.000 1.145 154 S CA -0.887 57.360 58.200 0.079 0.000 0.825 154 S CB 0.104 63.317 63.200 0.021 0.000 1.107 154 S HN 0.031 nan 8.310 nan 0.000 0.461 155 F N 2.254 122.012 119.950 -0.320 0.000 2.134 155 F HA 0.007 4.535 4.527 0.001 0.000 0.299 155 F C 2.442 178.060 175.800 -0.302 0.000 1.097 155 F CA 2.432 60.067 58.000 -0.609 0.000 1.264 155 F CB -0.789 37.745 39.000 -0.777 0.000 1.001 155 F HN 0.639 nan 8.300 nan 0.000 0.479 156 S N -0.123 115.405 115.700 -0.288 0.000 2.370 156 S HA -0.246 4.225 4.470 0.001 0.000 0.226 156 S C 1.854 176.300 174.600 -0.256 0.000 1.033 156 S CA 1.515 59.523 58.200 -0.320 0.000 1.011 156 S CB -0.410 62.705 63.200 -0.141 0.000 0.852 156 S HN 0.447 nan 8.310 nan 0.000 0.457 157 E N 0.341 120.455 120.200 -0.144 0.000 2.085 157 E HA -0.125 4.226 4.350 0.001 0.000 0.194 157 E C 1.662 178.198 176.600 -0.106 0.000 0.994 157 E CA 1.013 57.354 56.400 -0.097 0.000 0.801 157 E CB -0.233 29.443 29.700 -0.041 0.000 0.743 157 E HN 0.509 nan 8.360 nan 0.000 0.453 158 F N -0.070 119.740 119.950 -0.235 0.000 2.134 158 F HA -0.174 4.354 4.527 0.001 0.000 0.299 158 F C 1.930 177.593 175.800 -0.230 0.000 1.097 158 F CA 1.016 58.896 58.000 -0.199 0.000 1.264 158 F CB -0.314 38.617 39.000 -0.115 0.000 1.001 158 F HN -0.118 nan 8.300 nan 0.000 0.479 159 V N 0.466 120.091 119.914 -0.481 0.000 2.407 159 V HA -0.239 3.881 4.120 0.001 0.000 0.248 159 V C 2.401 178.380 176.094 -0.191 0.000 1.055 159 V CA 1.945 63.976 62.300 -0.449 0.000 1.049 159 V CB -0.634 30.797 31.823 -0.652 0.000 0.662 159 V HN 0.273 nan 8.190 nan 0.000 0.455 160 E N 0.278 120.362 120.200 -0.194 0.000 2.077 160 E HA -0.194 4.157 4.350 0.001 0.000 0.193 160 E C 2.267 178.797 176.600 -0.117 0.000 0.989 160 E CA 1.092 57.417 56.400 -0.125 0.000 0.800 160 E CB -0.228 29.403 29.700 -0.114 0.000 0.746 160 E HN 0.567 nan 8.360 nan 0.000 0.452 161 K N -0.140 120.152 120.400 -0.180 0.000 2.097 161 K HA -0.087 4.234 4.320 0.001 0.000 0.205 161 K C 2.139 178.662 176.600 -0.130 0.000 1.050 161 K CA 0.536 56.720 56.287 -0.173 0.000 0.938 161 K CB -0.346 31.994 32.500 -0.267 0.000 0.718 161 K HN 0.077 nan 8.250 nan 0.000 0.442 162 F N 2.045 121.775 119.950 -0.366 0.000 2.126 162 F HA -0.173 4.355 4.527 0.001 0.000 0.299 162 F C 2.229 178.065 175.800 0.061 0.000 1.096 162 F CA 1.493 59.373 58.000 -0.200 0.000 1.255 162 F CB -0.134 38.713 39.000 -0.255 0.000 0.997 162 F HN -0.083 nan 8.300 nan 0.000 0.479 163 M N -0.654 119.113 119.600 0.279 0.000 2.279 163 M HA -0.227 4.254 4.480 0.001 0.000 0.264 163 M C 1.860 178.190 176.300 0.050 0.000 1.062 163 M CA 1.521 56.886 55.300 0.109 0.000 1.099 163 M CB -0.438 31.954 32.600 -0.346 0.000 1.394 163 M HN 0.240 nan 8.290 nan 0.000 0.426 164 Q N -0.470 119.342 119.800 0.019 0.000 2.425 164 Q HA 0.088 4.429 4.340 0.001 0.000 0.204 164 Q C 1.070 177.112 176.000 0.070 0.000 0.933 164 Q CA 0.465 56.287 55.803 0.032 0.000 0.939 164 Q CB 0.449 29.189 28.738 0.003 0.000 1.044 164 Q HN 0.723 nan 8.270 nan 0.000 0.513 165 G N 1.052 109.890 108.800 0.063 0.000 2.143 165 G HA2 -0.234 3.727 3.960 0.001 0.000 0.248 165 G HA3 -0.234 3.727 3.960 0.001 0.000 0.248 165 G C 0.237 175.168 174.900 0.053 0.000 0.991 165 G CA -0.021 45.116 45.100 0.062 0.000 0.689 165 G HN 0.219 nan 8.290 nan 0.000 0.522 166 Q N -0.016 119.801 119.800 0.028 0.000 2.579 166 Q HA 0.439 4.780 4.340 0.001 0.000 0.344 166 Q C 0.611 176.627 176.000 0.027 0.000 0.997 166 Q CA 0.513 56.363 55.803 0.078 0.000 0.991 166 Q CB 0.449 29.266 28.738 0.131 0.000 1.279 166 Q HN 1.164 nan 8.270 nan 0.000 0.420 167 V N -3.371 116.514 119.914 -0.049 0.000 3.102 167 V HA 0.725 4.846 4.120 0.001 0.000 0.312 167 V C -2.819 173.169 176.094 -0.177 0.000 1.135 167 V CA -3.161 59.043 62.300 -0.160 0.000 1.022 167 V CB 1.858 33.574 31.823 -0.178 0.000 1.056 167 V HN -0.041 nan 8.190 nan 0.000 0.436 168 P HA 0.216 nan 4.420 nan 0.000 0.262 168 P C -0.822 176.571 177.300 0.156 0.000 1.182 168 P CA 1.026 63.992 63.100 -0.223 0.000 0.761 168 P CB -0.296 31.270 31.700 -0.224 0.000 0.795 169 Y N 0.985 121.347 120.300 0.103 0.000 4.943 169 Y HA -0.231 4.320 4.550 0.001 0.000 0.258 169 Y C 1.461 177.512 175.900 0.252 0.000 0.930 169 Y CA 1.507 59.708 58.100 0.168 0.000 1.902 169 Y CB -2.087 36.386 38.460 0.020 0.000 1.386 169 Y HN 0.875 nan 8.280 nan 0.000 0.558 170 G N 0.068 109.042 108.800 0.290 0.000 2.562 170 G HA2 -0.234 3.727 3.960 0.001 0.000 0.250 170 G HA3 -0.234 3.727 3.960 0.001 0.000 0.250 170 G C 0.039 175.126 174.900 0.312 0.000 1.269 170 G CA -0.058 45.205 45.100 0.272 0.000 0.919 170 G HN 1.237 nan 8.290 nan 0.000 0.574 171 S N -0.139 115.712 115.700 0.252 0.000 2.509 171 S HA 0.195 4.666 4.470 0.001 0.000 0.287 171 S C 1.048 175.727 174.600 0.133 0.000 1.248 171 S CA 0.993 59.315 58.200 0.202 0.000 1.089 171 S CB -0.044 63.310 63.200 0.257 0.000 0.900 171 S HN 1.117 nan 8.310 nan 0.000 0.496 172 W N 6.268 127.263 121.300 -0.508 0.000 2.363 172 W HA -0.174 4.487 4.660 0.001 0.000 0.296 172 W C 0.889 177.154 176.519 -0.423 0.000 1.212 172 W CA 1.390 58.195 57.345 -0.899 0.000 1.260 172 W CB -0.382 28.340 29.460 -1.229 0.000 1.131 172 W HN 0.974 nan 8.180 nan 0.000 0.530 173 Y N 0.755 121.195 120.300 0.234 0.000 2.145 173 Y HA -0.254 4.297 4.550 0.001 0.000 0.286 173 Y C 2.378 178.263 175.900 -0.025 0.000 1.145 173 Y CA 1.828 59.984 58.100 0.094 0.000 1.148 173 Y CB -1.347 37.171 38.460 0.097 0.000 0.981 173 Y HN -0.113 nan 8.280 nan 0.000 0.507 174 D N -1.424 119.093 120.400 0.195 0.000 2.144 174 D HA -0.175 4.466 4.640 0.001 0.000 0.200 174 D C 2.092 178.470 176.300 0.130 0.000 0.978 174 D CA 1.288 55.371 54.000 0.138 0.000 0.833 174 D CB -0.496 40.396 40.800 0.153 0.000 0.961 174 D HN 0.420 nan 8.370 nan 0.000 0.470 175 H N 0.514 119.622 119.070 0.063 0.000 2.293 175 H HA -0.066 4.491 4.556 0.001 0.000 0.300 175 H C 2.100 177.502 175.328 0.124 0.000 1.082 175 H CA 1.154 57.301 56.048 0.166 0.000 1.308 175 H CB -0.037 29.875 29.762 0.250 0.000 1.375 175 H HN -0.047 nan 8.280 nan 0.000 0.495 176 V N 1.300 121.239 119.914 0.041 0.000 2.307 176 V HA -0.221 3.900 4.120 0.001 0.000 0.245 176 V C 2.555 178.727 176.094 0.130 0.000 1.045 176 V CA 1.795 64.113 62.300 0.031 0.000 1.024 176 V CB -0.351 31.235 31.823 -0.395 0.000 0.651 176 V HN 0.347 nan 8.190 nan 0.000 0.449 177 K N 0.141 120.579 120.400 0.063 0.000 2.057 177 K HA -0.138 4.183 4.320 0.001 0.000 0.207 177 K C 2.289 178.958 176.600 0.115 0.000 1.049 177 K CA 1.503 57.858 56.287 0.112 0.000 0.931 177 K CB -0.386 32.154 32.500 0.067 0.000 0.714 177 K HN 0.481 nan 8.250 nan 0.000 0.440 178 A N 0.325 123.163 122.820 0.030 0.000 1.898 178 A HA -0.149 4.172 4.320 0.001 0.000 0.216 178 A C 1.804 179.309 177.584 -0.131 0.000 1.181 178 A CA 1.017 53.001 52.037 -0.089 0.000 0.620 178 A CB -0.817 18.075 19.000 -0.179 0.000 0.819 178 A HN 0.443 nan 8.150 nan 0.000 0.442 179 W N -1.075 120.125 121.300 -0.166 0.000 2.467 179 W HA -0.074 4.587 4.660 0.001 0.000 0.275 179 W C 2.202 178.716 176.519 -0.009 0.000 1.239 179 W CA 0.569 57.746 57.345 -0.279 0.000 1.266 179 W CB -0.167 28.676 29.460 -1.028 0.000 1.112 179 W HN 0.612 nan 8.180 nan 0.000 0.576 180 W N 1.890 123.264 121.300 0.124 0.000 2.381 180 W HA -0.201 4.460 4.660 0.001 0.000 0.301 180 W C 2.072 178.545 176.519 -0.077 0.000 1.205 180 W CA 1.895 59.202 57.345 -0.064 0.000 1.285 180 W CB -0.419 28.922 29.460 -0.199 0.000 1.133 180 W HN -0.065 nan 8.180 nan 0.000 0.521 181 E N 1.119 121.271 120.200 -0.080 0.000 2.077 181 E HA -0.239 4.112 4.350 0.001 0.000 0.193 181 E C 1.872 178.344 176.600 -0.213 0.000 0.989 181 E CA 1.201 57.473 56.400 -0.214 0.000 0.800 181 E CB -0.321 29.301 29.700 -0.129 0.000 0.746 181 E HN 0.087 nan 8.360 nan 0.000 0.452 182 K N 0.766 121.087 120.400 -0.131 0.000 2.211 182 K HA -0.062 4.259 4.320 0.001 0.000 0.203 182 K C 2.202 178.814 176.600 0.020 0.000 1.050 182 K CA 1.162 57.403 56.287 -0.076 0.000 0.945 182 K CB -0.387 32.089 32.500 -0.039 0.000 0.732 182 K HN 0.220 nan 8.250 nan 0.000 0.451 183 S N 0.475 116.181 115.700 0.010 0.000 2.595 183 S HA -0.006 4.465 4.470 0.001 0.000 0.235 183 S C 1.510 176.026 174.600 -0.140 0.000 0.974 183 S CA 0.525 58.731 58.200 0.009 0.000 0.942 183 S CB -0.044 63.202 63.200 0.077 0.000 0.766 183 S HN 0.198 nan 8.310 nan 0.000 0.536 184 K N 1.373 121.653 120.400 -0.200 0.000 2.211 184 K HA 0.034 4.355 4.320 0.001 0.000 0.203 184 K C 0.813 177.369 176.600 -0.074 0.000 1.050 184 K CA 0.480 56.653 56.287 -0.191 0.000 0.945 184 K CB -0.201 32.184 32.500 -0.192 0.000 0.732 184 K HN 0.383 nan 8.250 nan 0.000 0.451 185 N N 0.666 119.359 118.700 -0.013 0.000 2.513 185 N HA -0.053 4.688 4.740 0.001 0.000 0.268 185 N C 0.613 176.176 175.510 0.088 0.000 1.180 185 N CA 0.229 53.310 53.050 0.051 0.000 0.948 185 N CB 1.285 39.835 38.487 0.105 0.000 1.083 185 N HN 0.044 nan 8.380 nan 0.000 0.455 186 S N 3.512 119.268 115.700 0.093 0.000 2.474 186 S HA -0.037 4.434 4.470 0.001 0.000 0.235 186 S C 1.276 176.013 174.600 0.227 0.000 0.997 186 S CA 0.712 58.990 58.200 0.130 0.000 0.949 186 S CB 0.005 63.265 63.200 0.099 0.000 0.766 186 S HN 0.646 nan 8.310 nan 0.000 0.517 187 R N 0.363 120.997 120.500 0.223 0.000 2.334 187 R HA 0.321 4.662 4.340 0.001 0.000 0.220 187 R C -0.811 175.724 176.300 0.392 0.000 0.917 187 R CA 0.018 56.298 56.100 0.299 0.000 1.073 187 R CB 0.540 30.955 30.300 0.191 0.000 1.056 187 R HN 0.251 nan 8.270 nan 0.000 0.506 188 V N 2.148 122.244 119.914 0.303 0.000 2.325 188 V HA 0.188 4.308 4.120 0.001 0.000 0.280 188 V C -0.818 175.351 176.094 0.124 0.000 1.016 188 V CA -0.887 61.565 62.300 0.254 0.000 0.818 188 V CB 1.492 33.499 31.823 0.307 0.000 1.019 188 V HN 0.051 nan 8.190 nan 0.000 0.434 189 L N 5.353 126.514 121.223 -0.102 0.000 2.305 189 L HA 0.563 4.904 4.340 0.001 0.000 0.281 189 L C -0.807 176.040 176.870 -0.039 0.000 1.085 189 L CA 0.212 54.907 54.840 -0.242 0.000 0.813 189 L CB 0.860 42.404 42.059 -0.857 0.000 1.157 189 L HN 0.507 nan 8.230 nan 0.000 0.436 190 F N 6.221 126.134 119.950 -0.061 0.000 2.427 190 F HA 0.664 5.192 4.527 0.001 0.000 0.346 190 F C -0.293 175.455 175.800 -0.087 0.000 1.120 190 F CA -0.396 57.604 58.000 0.001 0.000 1.033 190 F CB 1.128 40.222 39.000 0.156 0.000 1.126 190 F HN 0.469 nan 8.300 nan 0.000 0.462 191 M N 4.640 124.053 119.600 -0.311 0.000 2.667 191 M HA 0.504 4.985 4.480 0.001 0.000 0.286 191 M C -1.675 174.346 176.300 -0.466 0.000 1.270 191 M CA -0.676 54.503 55.300 -0.201 0.000 0.826 191 M CB 2.654 35.158 32.600 -0.160 0.000 1.743 191 M HN 0.342 nan 8.290 nan 0.000 0.460 192 F N -0.442 119.481 119.950 -0.044 0.000 2.520 192 F HA 0.321 4.849 4.527 0.002 0.000 0.322 192 F C 0.388 176.213 175.800 0.042 0.000 1.103 192 F CA -0.749 57.260 58.000 0.014 0.000 0.926 192 F CB 0.944 39.978 39.000 0.057 0.000 1.154 192 F HN 0.560 nan 8.300 nan 0.000 0.453 193 Y N 1.549 121.950 120.300 0.168 0.000 2.165 193 Y HA -0.222 4.329 4.550 0.001 0.000 0.286 193 Y C 1.837 177.848 175.900 0.185 0.000 1.155 193 Y CA 2.127 60.308 58.100 0.136 0.000 1.164 193 Y CB 0.081 38.658 38.460 0.196 0.000 0.978 193 Y HN 0.663 nan 8.280 nan 0.000 0.513 194 E N 0.188 120.607 120.200 0.364 0.000 2.204 194 E HA -0.165 4.186 4.350 0.001 0.000 0.195 194 E C 1.632 178.289 176.600 0.095 0.000 0.990 194 E CA 1.387 57.924 56.400 0.228 0.000 0.821 194 E CB -0.205 29.665 29.700 0.283 0.000 0.750 194 E HN 0.538 nan 8.360 nan 0.000 0.477 195 D N -0.438 120.020 120.400 0.096 0.000 2.162 195 D HA -0.041 4.600 4.640 0.001 0.000 0.203 195 D C 1.699 177.982 176.300 -0.030 0.000 0.967 195 D CA 0.808 54.831 54.000 0.038 0.000 0.840 195 D CB -0.067 40.779 40.800 0.076 0.000 0.972 195 D HN 0.226 nan 8.370 nan 0.000 0.482 196 M N 0.167 119.689 119.600 -0.131 0.000 2.229 196 M HA -0.089 4.392 4.480 0.001 0.000 0.264 196 M C 1.906 178.164 176.300 -0.070 0.000 1.063 196 M CA 0.940 56.070 55.300 -0.283 0.000 1.114 196 M CB 0.136 32.245 32.600 -0.817 0.000 1.387 196 M HN -0.173 nan 8.290 nan 0.000 0.420 197 K N 0.464 120.856 120.400 -0.012 0.000 2.031 197 K HA -0.069 4.252 4.320 0.001 0.000 0.205 197 K C 1.692 178.333 176.600 0.068 0.000 1.049 197 K CA 1.216 57.559 56.287 0.094 0.000 0.939 197 K CB -0.243 32.263 32.500 0.010 0.000 0.717 197 K HN 0.430 nan 8.250 nan 0.000 0.438 198 E N 0.111 120.335 120.200 0.041 0.000 2.385 198 E HA -0.061 4.290 4.350 0.001 0.000 0.194 198 E C -0.050 176.569 176.600 0.032 0.000 1.013 198 E CA 0.481 56.904 56.400 0.037 0.000 0.866 198 E CB 0.318 30.038 29.700 0.034 0.000 0.832 198 E HN 0.115 nan 8.360 nan 0.000 0.500 199 D N 0.117 120.532 120.400 0.025 0.000 3.118 199 D HA 0.083 4.724 4.640 0.001 0.000 0.286 199 D C 0.483 176.792 176.300 0.014 0.000 1.255 199 D CA -0.237 53.776 54.000 0.022 0.000 0.748 199 D CB -0.019 40.791 40.800 0.017 0.000 1.332 199 D HN -0.111 nan 8.370 nan 0.000 0.575 200 I N 1.254 121.843 120.570 0.031 0.000 2.208 200 I HA -0.132 4.039 4.170 0.001 0.000 0.245 200 I C 2.255 178.384 176.117 0.020 0.000 1.097 200 I CA 1.577 62.893 61.300 0.025 0.000 1.363 200 I CB -0.048 38.010 38.000 0.098 0.000 1.051 200 I HN 0.222 nan 8.210 nan 0.000 0.413 201 R N 0.081 120.601 120.500 0.034 0.000 2.091 201 R HA -0.218 4.123 4.340 0.001 0.000 0.238 201 R C 2.636 178.950 176.300 0.023 0.000 1.136 201 R CA 1.765 57.885 56.100 0.032 0.000 0.959 201 R CB -0.368 29.953 30.300 0.034 0.000 0.856 201 R HN 0.338 nan 8.270 nan 0.000 0.437 202 R N 0.222 120.734 120.500 0.020 0.000 2.081 202 R HA -0.125 4.215 4.340 0.001 0.000 0.235 202 R C 1.634 177.942 176.300 0.013 0.000 1.131 202 R CA 1.623 57.734 56.100 0.019 0.000 0.960 202 R CB -0.032 30.280 30.300 0.020 0.000 0.856 202 R HN 0.218 nan 8.270 nan 0.000 0.436 203 E N 0.247 120.444 120.200 -0.005 0.000 2.110 203 E HA -0.122 4.229 4.350 0.001 0.000 0.193 203 E C 2.079 178.663 176.600 -0.027 0.000 0.988 203 E CA 0.993 57.376 56.400 -0.029 0.000 0.804 203 E CB -0.182 29.470 29.700 -0.080 0.000 0.745 203 E HN 0.215 nan 8.360 nan 0.000 0.458 204 V N 0.902 120.807 119.914 -0.015 0.000 2.358 204 V HA -0.177 3.943 4.120 0.001 0.000 0.246 204 V C 2.528 178.638 176.094 0.027 0.000 1.047 204 V CA 1.089 63.392 62.300 0.005 0.000 1.035 204 V CB -0.404 31.433 31.823 0.024 0.000 0.658 204 V HN 0.058 nan 8.190 nan 0.000 0.452 205 V N 0.234 120.166 119.914 0.030 0.000 2.407 205 V HA -0.292 3.829 4.120 0.001 0.000 0.248 205 V C 2.439 178.563 176.094 0.050 0.000 1.055 205 V CA 2.350 64.672 62.300 0.038 0.000 1.049 205 V CB -0.685 31.158 31.823 0.034 0.000 0.662 205 V HN 0.584 nan 8.190 nan 0.000 0.455 206 K N -0.062 120.366 120.400 0.046 0.000 2.057 206 K HA -0.162 4.159 4.320 0.001 0.000 0.207 206 K C 2.146 178.802 176.600 0.093 0.000 1.049 206 K CA 1.577 57.901 56.287 0.061 0.000 0.931 206 K CB -0.184 32.340 32.500 0.040 0.000 0.714 206 K HN 0.399 nan 8.250 nan 0.000 0.440 207 L N 0.820 122.085 121.223 0.069 0.000 2.093 207 L HA -0.139 4.202 4.340 0.001 0.000 0.208 207 L C 2.396 179.359 176.870 0.157 0.000 1.085 207 L CA 0.889 55.796 54.840 0.111 0.000 0.755 207 L CB -0.231 41.860 42.059 0.054 0.000 0.904 207 L HN 0.210 nan 8.230 nan 0.000 0.435 208 I N -0.323 120.307 120.570 0.101 0.000 2.226 208 I HA -0.290 3.881 4.170 0.001 0.000 0.245 208 I C 2.380 178.542 176.117 0.076 0.000 1.100 208 I CA 1.413 62.760 61.300 0.079 0.000 1.374 208 I CB -0.233 37.798 38.000 0.051 0.000 1.057 208 I HN 0.307 nan 8.210 nan 0.000 0.413 209 E N 0.220 120.475 120.200 0.091 0.000 2.107 209 E HA -0.227 4.124 4.350 0.001 0.000 0.191 209 E C 2.058 178.724 176.600 0.110 0.000 0.982 209 E CA 1.111 57.559 56.400 0.081 0.000 0.809 209 E CB -0.188 29.561 29.700 0.082 0.000 0.756 209 E HN 0.435 nan 8.360 nan 0.000 0.459 210 F N 1.287 121.250 119.950 0.021 0.000 2.216 210 F HA -0.082 4.445 4.527 0.001 0.000 0.300 210 F C 1.600 177.415 175.800 0.024 0.000 1.085 210 F CA 1.058 59.075 58.000 0.028 0.000 1.326 210 F CB 0.110 39.133 39.000 0.037 0.000 1.027 210 F HN -0.118 nan 8.300 nan 0.000 0.497 211 L N 0.691 121.925 121.223 0.018 0.000 2.645 211 L HA 0.093 4.434 4.340 0.001 0.000 0.234 211 L C 0.106 176.897 176.870 -0.132 0.000 1.165 211 L CA 0.213 54.997 54.840 -0.093 0.000 0.944 211 L CB -0.963 41.129 42.059 0.055 0.000 1.149 211 L HN 0.142 nan 8.230 nan 0.000 0.446 212 E N 0.308 120.442 120.200 -0.110 0.000 2.252 212 E HA -0.231 4.120 4.350 0.001 0.000 0.218 212 E C 0.209 176.764 176.600 -0.075 0.000 1.253 212 E CA 0.335 56.680 56.400 -0.092 0.000 0.705 212 E CB -0.896 28.732 29.700 -0.120 0.000 1.172 212 E HN 0.488 nan 8.360 nan 0.000 0.369 213 R N -0.135 120.337 120.500 -0.047 0.000 2.905 213 R HA 0.483 4.824 4.340 0.001 0.000 0.260 213 R C -0.771 175.518 176.300 -0.018 0.000 1.086 213 R CA -0.938 55.136 56.100 -0.043 0.000 0.978 213 R CB 1.240 31.511 30.300 -0.048 0.000 1.215 213 R HN -0.099 nan 8.270 nan 0.000 0.480 214 K N 1.911 122.301 120.400 -0.016 0.000 2.234 214 K HA 0.269 4.590 4.320 0.001 0.000 0.277 214 K C -2.102 174.501 176.600 0.004 0.000 1.038 214 K CA -1.532 54.752 56.287 -0.005 0.000 0.888 214 K CB 1.301 33.796 32.500 -0.009 0.000 1.091 214 K HN 0.250 nan 8.250 nan 0.000 0.467 215 P HA -0.033 nan 4.420 nan 0.000 0.228 215 P C -0.455 176.855 177.300 0.017 0.000 1.748 215 P CA -0.277 62.834 63.100 0.019 0.000 0.909 215 P CB -0.311 31.404 31.700 0.025 0.000 1.882 216 S N 0.071 115.778 115.700 0.012 0.000 2.566 216 S HA 0.188 4.659 4.470 0.001 0.000 0.280 216 S C 1.614 176.224 174.600 0.016 0.000 1.343 216 S CA 0.052 58.259 58.200 0.011 0.000 1.036 216 S CB 0.825 64.030 63.200 0.007 0.000 0.866 216 S HN 0.251 nan 8.310 nan 0.000 0.526 217 A N 1.337 124.166 122.820 0.016 0.000 1.969 217 A HA -0.042 4.278 4.320 0.001 0.000 0.218 217 A C 2.205 179.801 177.584 0.021 0.000 1.169 217 A CA 1.318 53.366 52.037 0.019 0.000 0.635 217 A CB -0.812 18.198 19.000 0.017 0.000 0.810 217 A HN 0.961 nan 8.150 nan 0.000 0.445 218 E N -0.706 119.504 120.200 0.017 0.000 2.072 218 E HA -0.159 4.192 4.350 0.001 0.000 0.191 218 E C 1.943 178.555 176.600 0.020 0.000 0.985 218 E CA 1.204 57.614 56.400 0.017 0.000 0.801 218 E CB -0.147 29.560 29.700 0.011 0.000 0.750 218 E HN 0.500 nan 8.360 nan 0.000 0.452 219 L N 0.652 121.886 121.223 0.019 0.000 1.994 219 L HA -0.148 4.193 4.340 0.001 0.000 0.208 219 L C 2.291 179.182 176.870 0.035 0.000 1.071 219 L CA 1.424 56.278 54.840 0.022 0.000 0.745 219 L CB -0.713 41.357 42.059 0.018 0.000 0.892 219 L HN -0.079 nan 8.230 nan 0.000 0.431 220 V N -0.116 119.819 119.914 0.036 0.000 2.469 220 V HA -0.320 3.801 4.120 0.001 0.000 0.251 220 V C 2.156 178.282 176.094 0.053 0.000 1.064 220 V CA 2.092 64.418 62.300 0.044 0.000 1.066 220 V CB -0.865 30.981 31.823 0.038 0.000 0.667 220 V HN 0.497 nan 8.190 nan 0.000 0.461 221 D N -0.792 119.636 120.400 0.046 0.000 2.162 221 D HA -0.070 4.571 4.640 0.001 0.000 0.203 221 D C 2.486 178.822 176.300 0.061 0.000 0.967 221 D CA 0.694 54.724 54.000 0.050 0.000 0.840 221 D CB -0.038 40.785 40.800 0.039 0.000 0.972 221 D HN 0.299 nan 8.370 nan 0.000 0.482 222 R N 0.063 120.596 120.500 0.055 0.000 2.075 222 R HA -0.046 4.295 4.340 0.001 0.000 0.232 222 R C 2.289 178.650 176.300 0.102 0.000 1.126 222 R CA 0.744 56.881 56.100 0.061 0.000 0.963 222 R CB -0.303 30.016 30.300 0.032 0.000 0.858 222 R HN 0.295 nan 8.270 nan 0.000 0.435 223 I N 0.819 121.451 120.570 0.102 0.000 2.179 223 I HA -0.289 3.882 4.170 0.001 0.000 0.242 223 I C 2.355 178.573 176.117 0.168 0.000 1.088 223 I CA 1.378 62.765 61.300 0.144 0.000 1.357 223 I CB -0.254 37.814 38.000 0.115 0.000 1.051 223 I HN 0.112 nan 8.210 nan 0.000 0.409 224 I N 0.032 120.681 120.570 0.131 0.000 2.208 224 I HA -0.326 3.845 4.170 0.001 0.000 0.245 224 I C 2.670 178.867 176.117 0.134 0.000 1.097 224 I CA 1.415 62.796 61.300 0.135 0.000 1.363 224 I CB -0.496 37.565 38.000 0.101 0.000 1.051 224 I HN 0.395 nan 8.210 nan 0.000 0.413 225 Q N -0.022 119.850 119.800 0.121 0.000 2.123 225 Q HA -0.238 4.103 4.340 0.001 0.000 0.199 225 Q C 2.205 178.283 176.000 0.130 0.000 0.966 225 Q CA 1.367 57.235 55.803 0.108 0.000 0.845 225 Q CB -0.154 28.640 28.738 0.093 0.000 0.907 225 Q HN 0.616 nan 8.270 nan 0.000 0.439 226 H N -0.461 118.647 119.070 0.064 0.000 2.470 226 H HA -0.027 4.530 4.556 0.001 0.000 0.289 226 H C 0.957 176.329 175.328 0.073 0.000 1.033 226 H CA 1.615 57.699 56.048 0.059 0.000 1.331 226 H CB 0.556 30.356 29.762 0.063 0.000 1.414 226 H HN 0.265 nan 8.280 nan 0.000 0.545 227 T N -0.561 114.034 114.554 0.068 0.000 3.186 227 T HA 0.116 4.467 4.350 0.001 0.000 0.257 227 T C 0.747 175.474 174.700 0.045 0.000 1.029 227 T CA -0.055 62.091 62.100 0.077 0.000 0.916 227 T CB -0.206 68.859 68.868 0.329 0.000 1.041 227 T HN 0.254 nan 8.240 nan 0.000 0.562 228 S N 0.380 116.076 115.700 -0.006 0.000 2.600 228 S HA 0.333 4.804 4.470 0.001 0.000 0.265 228 S C 0.812 175.327 174.600 -0.142 0.000 1.325 228 S CA -0.814 57.361 58.200 -0.041 0.000 1.002 228 S CB 0.311 63.516 63.200 0.009 0.000 0.921 228 S HN 0.243 nan 8.310 nan 0.000 0.554 229 F N 1.254 121.024 119.950 -0.301 0.000 2.171 229 F HA -0.077 4.451 4.527 0.001 0.000 0.300 229 F C 2.667 178.371 175.800 -0.161 0.000 1.090 229 F CA 1.988 59.818 58.000 -0.283 0.000 1.293 229 F CB -0.391 38.444 39.000 -0.275 0.000 1.013 229 F HN 0.798 nan 8.300 nan 0.000 0.486 230 Q N -0.120 119.663 119.800 -0.028 0.000 2.119 230 Q HA -0.187 4.154 4.340 0.001 0.000 0.201 230 Q C 2.205 178.108 176.000 -0.161 0.000 0.972 230 Q CA 1.499 57.252 55.803 -0.082 0.000 0.847 230 Q CB -0.046 28.699 28.738 0.012 0.000 0.903 230 Q HN 0.362 nan 8.270 nan 0.000 0.433 231 E N 0.188 120.301 120.200 -0.146 0.000 2.015 231 E HA -0.165 4.186 4.350 0.001 0.000 0.191 231 E C 1.962 178.431 176.600 -0.218 0.000 0.991 231 E CA 1.242 57.549 56.400 -0.154 0.000 0.802 231 E CB -0.253 29.358 29.700 -0.148 0.000 0.759 231 E HN 0.460 nan 8.360 nan 0.000 0.447 232 M N 0.487 119.923 119.600 -0.274 0.000 2.267 232 M HA -0.181 4.299 4.480 0.001 0.000 0.263 232 M C 2.271 178.409 176.300 -0.271 0.000 1.063 232 M CA 1.248 56.389 55.300 -0.265 0.000 1.090 232 M CB -0.310 32.143 32.600 -0.245 0.000 1.392 232 M HN -0.060 nan 8.290 nan 0.000 0.422 233 K N 0.842 121.001 120.400 -0.400 0.000 2.211 233 K HA -0.091 4.230 4.320 0.001 0.000 0.203 233 K C 0.912 177.394 176.600 -0.196 0.000 1.050 233 K CA 1.267 57.328 56.287 -0.376 0.000 0.945 233 K CB 0.057 32.213 32.500 -0.572 0.000 0.732 233 K HN 0.432 nan 8.250 nan 0.000 0.451 234 N N -0.087 118.513 118.700 -0.167 0.000 2.280 234 N HA -0.013 4.728 4.740 0.001 0.000 0.192 234 N C -0.550 174.908 175.510 -0.087 0.000 1.109 234 N CA -0.212 52.776 53.050 -0.103 0.000 0.855 234 N CB 0.269 38.706 38.487 -0.082 0.000 0.974 234 N HN 0.173 nan 8.380 nan 0.000 0.482 235 N N 1.867 120.503 118.700 -0.108 0.000 2.420 235 N HA 0.119 4.860 4.740 0.001 0.000 0.249 235 N C -1.768 173.686 175.510 -0.094 0.000 1.033 235 N CA -2.048 50.947 53.050 -0.092 0.000 0.944 235 N CB 1.167 39.585 38.487 -0.115 0.000 1.113 235 N HN -0.056 nan 8.380 nan 0.000 0.502 236 P HA -0.143 nan 4.420 nan 0.000 0.221 236 P C 1.050 178.265 177.300 -0.141 0.000 1.145 236 P CA 0.886 63.934 63.100 -0.088 0.000 0.795 236 P CB 0.312 31.971 31.700 -0.068 0.000 0.775 237 S N -0.476 115.128 115.700 -0.159 0.000 2.436 237 S HA -0.055 4.416 4.470 0.001 0.000 0.228 237 S C 1.723 176.145 174.600 -0.298 0.000 1.014 237 S CA 1.815 59.871 58.200 -0.239 0.000 0.950 237 S CB -0.799 62.283 63.200 -0.197 0.000 0.784 237 S HN 0.356 nan 8.310 nan 0.000 0.504 238 T N -0.935 113.492 114.554 -0.212 0.000 2.985 238 T HA 0.159 4.510 4.350 0.001 0.000 0.254 238 T C 1.065 175.701 174.700 -0.106 0.000 1.021 238 T CA 0.262 62.251 62.100 -0.184 0.000 0.957 238 T CB -0.723 68.085 68.868 -0.101 0.000 1.047 238 T HN 0.670 nan 8.240 nan 0.000 0.511 239 N N -0.089 118.560 118.700 -0.085 0.000 2.383 239 N HA -0.012 4.729 4.740 0.001 0.000 0.192 239 N C -0.320 175.241 175.510 0.086 0.000 1.141 239 N CA -0.497 52.571 53.050 0.031 0.000 0.851 239 N CB -0.462 38.028 38.487 0.005 0.000 0.976 239 N HN 0.247 nan 8.380 nan 0.000 0.465 240 Y N 0.112 120.310 120.300 -0.170 0.000 4.409 240 Y HA -0.253 4.298 4.550 0.001 0.000 0.228 240 Y C 1.443 177.339 175.900 -0.008 0.000 1.108 240 Y CA 1.064 59.094 58.100 -0.116 0.000 1.955 240 Y CB -2.604 35.643 38.460 -0.356 0.000 1.615 240 Y HN 0.450 nan 8.280 nan 0.000 0.665 241 T N -4.520 110.069 114.554 0.058 0.000 3.113 241 T HA 0.033 4.383 4.350 0.001 0.000 0.256 241 T C 1.437 176.167 174.700 0.050 0.000 1.131 241 T CA 0.632 62.766 62.100 0.056 0.000 1.074 241 T CB 0.015 68.898 68.868 0.025 0.000 0.944 241 T HN 0.253 nan 8.240 nan 0.000 0.516 242 M N 0.396 120.029 119.600 0.055 0.000 2.563 242 M HA 0.443 4.924 4.480 0.001 0.000 0.231 242 M C 0.249 176.673 176.300 0.207 0.000 1.136 242 M CA 0.178 55.532 55.300 0.090 0.000 1.026 242 M CB -0.693 31.910 32.600 0.006 0.000 1.597 242 M HN 0.369 nan 8.290 nan 0.000 0.495 243 M N 1.462 121.159 119.600 0.161 0.000 2.181 243 M HA 0.476 4.957 4.480 0.001 0.000 0.323 243 M C -2.373 173.957 176.300 0.050 0.000 1.004 243 M CA -1.921 53.426 55.300 0.078 0.000 0.941 243 M CB 1.309 33.945 32.600 0.060 0.000 1.579 243 M HN -0.250 nan 8.290 nan 0.000 0.427 244 P HA -0.067 nan 4.420 nan 0.000 0.263 244 P C -0.090 177.214 177.300 0.007 0.000 1.168 244 P CA 0.417 63.524 63.100 0.011 0.000 0.759 244 P CB 0.405 32.104 31.700 -0.002 0.000 0.782 245 E N 1.559 121.764 120.200 0.009 0.000 2.338 245 E HA -0.187 4.164 4.350 0.001 0.000 0.197 245 E C 0.958 177.550 176.600 -0.012 0.000 1.007 245 E CA 0.826 57.229 56.400 0.004 0.000 0.849 245 E CB 0.184 29.889 29.700 0.008 0.000 0.774 245 E HN 0.514 nan 8.360 nan 0.000 0.506 246 E N -0.415 119.776 120.200 -0.016 0.000 2.268 246 E HA -0.141 4.210 4.350 0.001 0.000 0.195 246 E C 1.820 178.394 176.600 -0.043 0.000 0.995 246 E CA 1.076 57.461 56.400 -0.025 0.000 0.836 246 E CB 0.157 29.845 29.700 -0.020 0.000 0.763 246 E HN 0.322 nan 8.360 nan 0.000 0.491 247 M N -1.225 118.347 119.600 -0.047 0.000 2.718 247 M HA 0.246 4.727 4.480 0.001 0.000 0.259 247 M C 0.886 177.128 176.300 -0.097 0.000 1.240 247 M CA 0.451 55.705 55.300 -0.076 0.000 1.210 247 M CB 0.283 32.843 32.600 -0.066 0.000 1.281 247 M HN -0.001 nan 8.290 nan 0.000 0.515 248 M N 2.360 121.927 119.600 -0.055 0.000 2.018 248 M HA 0.320 4.801 4.480 0.001 0.000 0.311 248 M C -0.938 175.357 176.300 -0.007 0.000 0.928 248 M CA -0.280 54.995 55.300 -0.041 0.000 0.911 248 M CB 0.924 33.533 32.600 0.016 0.000 1.447 248 M HN -0.053 nan 8.290 nan 0.000 0.407 249 N N 3.458 122.144 118.700 -0.024 0.000 2.602 249 N HA 0.158 4.898 4.740 0.001 0.000 0.238 249 N C 0.165 175.687 175.510 0.020 0.000 1.084 249 N CA 0.164 53.213 53.050 -0.003 0.000 0.952 249 N CB 0.703 39.180 38.487 -0.017 0.000 1.244 249 N HN 0.725 nan 8.380 nan 0.000 0.512 250 Q N 1.525 121.352 119.800 0.046 0.000 2.515 250 Q HA -0.001 4.340 4.340 0.001 0.000 0.212 250 Q C 0.827 176.854 176.000 0.044 0.000 0.970 250 Q CA 0.611 56.452 55.803 0.064 0.000 0.941 250 Q CB 0.406 29.200 28.738 0.093 0.000 0.998 250 Q HN 0.522 nan 8.270 nan 0.000 0.518 251 K N -0.081 120.337 120.400 0.029 0.000 2.228 251 K HA -0.031 4.290 4.320 0.001 0.000 0.202 251 K C 1.876 178.490 176.600 0.022 0.000 1.051 251 K CA 0.569 56.870 56.287 0.022 0.000 0.960 251 K CB 0.343 32.852 32.500 0.015 0.000 0.743 251 K HN 0.022 nan 8.250 nan 0.000 0.458 252 V N 0.022 119.949 119.914 0.021 0.000 2.407 252 V HA -0.064 4.057 4.120 0.001 0.000 0.245 252 V C 0.802 176.922 176.094 0.043 0.000 1.041 252 V CA 0.865 63.180 62.300 0.024 0.000 1.040 252 V CB 0.455 32.283 31.823 0.007 0.000 0.671 252 V HN 0.139 nan 8.190 nan 0.000 0.455 253 S N -0.501 115.226 115.700 0.044 0.000 2.584 253 S HA 0.423 4.893 4.470 0.001 0.000 0.280 253 S C -3.090 171.542 174.600 0.053 0.000 1.162 253 S CA -0.913 57.312 58.200 0.042 0.000 0.951 253 S CB 2.060 65.312 63.200 0.087 0.000 1.108 253 S HN 0.095 nan 8.310 nan 0.000 0.464 254 P HA 0.247 nan 4.420 nan 0.000 0.274 254 P C 0.533 177.911 177.300 0.129 0.000 1.231 254 P CA -0.464 62.690 63.100 0.091 0.000 0.790 254 P CB 0.397 32.136 31.700 0.065 0.000 0.951 255 F N 1.833 121.821 119.950 0.064 0.000 2.113 255 F HA -0.022 4.506 4.527 0.001 0.000 0.297 255 F C 1.331 177.177 175.800 0.076 0.000 1.103 255 F CA 1.370 59.416 58.000 0.076 0.000 1.248 255 F CB 0.084 39.136 39.000 0.088 0.000 0.999 255 F HN 0.085 nan 8.300 nan 0.000 0.475 256 M N 1.726 121.474 119.600 0.246 0.000 2.725 256 M HA 0.138 4.619 4.480 0.001 0.000 0.322 256 M C 1.093 177.523 176.300 0.216 0.000 1.393 256 M CA 0.328 55.725 55.300 0.162 0.000 1.452 256 M CB 0.281 32.828 32.600 -0.089 0.000 1.242 256 M HN 0.261 nan 8.290 nan 0.000 0.487 257 R N 1.994 122.588 120.500 0.157 0.000 2.056 257 R HA 0.002 4.343 4.340 0.001 0.000 0.220 257 R C 1.400 177.749 176.300 0.082 0.000 1.187 257 R CA 1.517 57.651 56.100 0.056 0.000 0.932 257 R CB 0.525 30.757 30.300 -0.114 0.000 0.821 257 R HN 0.476 nan 8.270 nan 0.000 0.449 258 K N -2.634 117.728 120.400 -0.063 0.000 2.424 258 K HA 0.194 4.514 4.320 0.001 0.000 0.200 258 K C 0.306 176.483 176.600 -0.705 0.000 1.279 258 K CA 0.611 56.739 56.287 -0.265 0.000 0.918 258 K CB 1.229 33.615 32.500 -0.189 0.000 1.287 258 K HN 0.469 nan 8.250 nan 0.000 0.502 259 G N 3.189 111.700 108.800 -0.481 0.000 2.246 259 G HA2 -0.236 3.725 3.960 0.001 0.000 0.273 259 G HA3 -0.236 3.725 3.960 0.001 0.000 0.273 259 G C 0.040 174.768 174.900 -0.287 0.000 1.055 259 G CA 0.854 45.656 45.100 -0.496 0.000 0.851 259 G HN 0.417 nan 8.290 nan 0.000 0.500 260 I N -3.257 117.237 120.570 -0.125 0.000 3.264 260 I HA 0.867 5.038 4.170 0.001 0.000 0.309 260 I C 0.195 176.380 176.117 0.113 0.000 1.099 260 I CA -2.157 59.124 61.300 -0.033 0.000 0.989 260 I CB 1.741 39.683 38.000 -0.098 0.000 1.250 260 I HN -0.070 nan 8.210 nan 0.000 0.478 261 I N 1.508 122.144 120.570 0.110 0.000 2.377 261 I HA 0.514 4.684 4.170 0.001 0.000 0.293 261 I C 0.843 177.001 176.117 0.068 0.000 0.987 261 I CA -0.084 61.309 61.300 0.156 0.000 1.185 261 I CB 1.506 39.608 38.000 0.170 0.000 1.341 261 I HN 1.058 nan 8.210 nan 0.000 0.455 262 G N 3.972 112.828 108.800 0.094 0.000 2.141 262 G HA2 -0.255 3.706 3.960 0.001 0.000 0.231 262 G HA3 -0.255 3.706 3.960 0.001 0.000 0.231 262 G C 0.595 175.355 174.900 -0.234 0.000 0.984 262 G CA 0.192 45.246 45.100 -0.076 0.000 0.660 262 G HN 0.699 nan 8.290 nan 0.000 0.525 263 D N 0.192 120.562 120.400 -0.050 0.000 2.350 263 D HA -0.040 4.600 4.640 0.001 0.000 0.216 263 D C 2.281 178.636 176.300 0.090 0.000 0.968 263 D CA 1.258 55.252 54.000 -0.010 0.000 0.894 263 D CB -0.293 40.531 40.800 0.041 0.000 0.909 263 D HN 0.755 nan 8.370 nan 0.000 0.520 264 W N 0.842 122.184 121.300 0.071 0.000 2.392 264 W HA -0.115 4.545 4.660 0.001 0.000 0.279 264 W C 1.065 177.677 176.519 0.156 0.000 1.225 264 W CA 0.329 57.763 57.345 0.149 0.000 1.233 264 W CB -0.682 28.727 29.460 -0.086 0.000 1.122 264 W HN -0.025 nan 8.180 nan 0.000 0.561 265 K N 0.759 120.704 120.400 -0.759 0.000 2.362 265 K HA -0.094 4.227 4.320 0.001 0.000 0.200 265 K C 1.255 177.682 176.600 -0.289 0.000 1.046 265 K CA 1.147 56.969 56.287 -0.774 0.000 0.952 265 K CB -0.217 31.717 32.500 -0.943 0.000 0.753 265 K HN 0.137 nan 8.250 nan 0.000 0.466 266 N N -0.083 118.501 118.700 -0.193 0.000 2.280 266 N HA 0.019 4.760 4.740 0.001 0.000 0.192 266 N C 0.455 175.651 175.510 -0.524 0.000 1.109 266 N CA 0.577 53.444 53.050 -0.304 0.000 0.855 266 N CB 0.523 38.804 38.487 -0.344 0.000 0.974 266 N HN 0.369 nan 8.380 nan 0.000 0.482 267 H N -1.606 117.396 119.070 -0.114 0.000 2.824 267 H HA 0.274 4.830 4.556 0.001 0.000 0.238 267 H C -0.442 174.827 175.328 -0.099 0.000 0.931 267 H CA -0.276 55.581 56.048 -0.318 0.000 1.090 267 H CB 0.246 29.501 29.762 -0.844 0.000 1.433 267 H HN -0.057 nan 8.280 nan 0.000 0.437 268 F N 3.580 123.644 119.950 0.190 0.000 2.444 268 F HA 0.284 4.812 4.527 0.001 0.000 0.360 268 F C -1.883 174.012 175.800 0.159 0.000 1.106 268 F CA -2.565 55.594 58.000 0.265 0.000 1.170 268 F CB 0.440 39.619 39.000 0.298 0.000 1.113 268 F HN -0.010 nan 8.300 nan 0.000 0.521 269 P HA 0.113 nan 4.420 nan 0.000 0.272 269 P C 0.615 178.031 177.300 0.192 0.000 1.240 269 P CA -0.267 62.931 63.100 0.163 0.000 0.791 269 P CB 0.805 32.564 31.700 0.097 0.000 0.978 270 E N 0.955 121.236 120.200 0.135 0.000 2.065 270 E HA -0.288 4.063 4.350 0.001 0.000 0.201 270 E C 2.003 178.670 176.600 0.113 0.000 1.016 270 E CA 2.306 58.779 56.400 0.121 0.000 0.818 270 E CB -0.564 29.183 29.700 0.078 0.000 0.749 270 E HN 0.534 nan 8.360 nan 0.000 0.453 271 A N 0.357 123.232 122.820 0.092 0.000 1.902 271 A HA -0.179 4.142 4.320 0.001 0.000 0.217 271 A C 2.139 179.784 177.584 0.102 0.000 1.181 271 A CA 1.312 53.397 52.037 0.079 0.000 0.623 271 A CB -0.563 18.471 19.000 0.056 0.000 0.818 271 A HN 0.284 nan 8.150 nan 0.000 0.443 272 L N -0.385 120.920 121.223 0.136 0.000 2.093 272 L HA -0.063 4.278 4.340 0.001 0.000 0.208 272 L C 2.443 179.474 176.870 0.268 0.000 1.085 272 L CA 2.001 56.948 54.840 0.179 0.000 0.755 272 L CB -0.521 41.634 42.059 0.160 0.000 0.904 272 L HN 0.421 nan 8.230 nan 0.000 0.435 273 R N -0.310 120.350 120.500 0.266 0.000 2.091 273 R HA -0.213 4.127 4.340 0.001 0.000 0.238 273 R C 2.215 178.550 176.300 0.057 0.000 1.136 273 R CA 1.971 58.130 56.100 0.099 0.000 0.959 273 R CB -0.234 30.086 30.300 0.033 0.000 0.856 273 R HN 0.531 nan 8.270 nan 0.000 0.437 274 E N -0.243 120.001 120.200 0.074 0.000 2.110 274 E HA -0.171 4.180 4.350 0.001 0.000 0.193 274 E C 2.222 178.866 176.600 0.073 0.000 0.988 274 E CA 1.005 57.436 56.400 0.051 0.000 0.804 274 E CB 0.123 29.851 29.700 0.047 0.000 0.745 274 E HN 0.281 nan 8.360 nan 0.000 0.458 275 R N -0.551 120.011 120.500 0.104 0.000 2.075 275 R HA -0.116 4.225 4.340 0.001 0.000 0.232 275 R C 2.201 178.586 176.300 0.142 0.000 1.126 275 R CA 1.193 57.354 56.100 0.101 0.000 0.963 275 R CB -0.288 30.066 30.300 0.089 0.000 0.858 275 R HN 0.183 nan 8.270 nan 0.000 0.435 276 F N 2.029 122.002 119.950 0.040 0.000 2.075 276 F HA -0.236 4.292 4.527 0.001 0.000 0.297 276 F C 1.778 177.616 175.800 0.063 0.000 1.113 276 F CA 1.759 59.796 58.000 0.062 0.000 1.218 276 F CB -0.104 38.925 39.000 0.048 0.000 0.984 276 F HN -0.041 nan 8.300 nan 0.000 0.472 277 D N 0.121 120.619 120.400 0.163 0.000 2.178 277 D HA -0.154 4.487 4.640 0.001 0.000 0.201 277 D C 2.202 178.521 176.300 0.031 0.000 0.980 277 D CA 1.047 55.059 54.000 0.019 0.000 0.842 277 D CB -0.308 40.444 40.800 -0.079 0.000 0.948 277 D HN 0.313 nan 8.370 nan 0.000 0.472 278 E N -0.060 120.164 120.200 0.040 0.000 2.072 278 E HA -0.150 4.200 4.350 0.001 0.000 0.191 278 E C 2.010 178.621 176.600 0.017 0.000 0.985 278 E CA 0.625 57.042 56.400 0.029 0.000 0.801 278 E CB -0.467 29.252 29.700 0.032 0.000 0.750 278 E HN 0.541 nan 8.360 nan 0.000 0.452 279 H N -0.624 118.387 119.070 -0.098 0.000 2.353 279 H HA -0.182 4.375 4.556 0.001 0.000 0.300 279 H C 2.047 177.235 175.328 -0.233 0.000 1.090 279 H CA 1.602 57.538 56.048 -0.186 0.000 1.327 279 H CB -0.206 29.410 29.762 -0.244 0.000 1.383 279 H HN 0.183 nan 8.280 nan 0.000 0.508 280 Y N 2.118 122.232 120.300 -0.310 0.000 2.128 280 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 280 Y C 2.892 178.680 175.900 -0.187 0.000 1.154 280 Y CA 2.528 60.469 58.100 -0.264 0.000 1.149 280 Y CB -0.297 38.062 38.460 -0.170 0.000 0.976 280 Y HN 0.211 nan 8.280 nan 0.000 0.505 281 K N -0.396 120.078 120.400 0.124 0.000 2.103 281 K HA -0.247 4.074 4.320 0.001 0.000 0.207 281 K C 1.956 178.510 176.600 -0.076 0.000 1.048 281 K CA 1.895 58.222 56.287 0.066 0.000 0.930 281 K CB -0.182 32.350 32.500 0.052 0.000 0.716 281 K HN 0.245 nan 8.250 nan 0.000 0.444 282 Q N 0.207 119.913 119.800 -0.157 0.000 2.172 282 Q HA -0.071 4.270 4.340 0.001 0.000 0.200 282 Q C 2.063 177.908 176.000 -0.259 0.000 0.964 282 Q CA 1.204 56.894 55.803 -0.189 0.000 0.855 282 Q CB 0.052 28.670 28.738 -0.200 0.000 0.918 282 Q HN 0.478 nan 8.270 nan 0.000 0.444 283 Q N -0.987 118.567 119.800 -0.410 0.000 2.137 283 Q HA 0.087 4.428 4.340 0.001 0.000 0.198 283 Q C 1.333 177.185 176.000 -0.247 0.000 0.960 283 Q CA 0.736 56.290 55.803 -0.416 0.000 0.847 283 Q CB 0.270 28.565 28.738 -0.738 0.000 0.915 283 Q HN 0.357 nan 8.270 nan 0.000 0.448 284 M N 0.001 119.442 119.600 -0.265 0.000 2.419 284 M HA 0.136 4.617 4.480 0.001 0.000 0.252 284 M C 1.395 177.660 176.300 -0.058 0.000 1.143 284 M CA 0.039 55.243 55.300 -0.160 0.000 0.985 284 M CB -0.008 32.425 32.600 -0.277 0.000 1.489 284 M HN 0.055 nan 8.290 nan 0.000 0.484 285 K N 1.833 122.197 120.400 -0.061 0.000 2.049 285 K HA -0.222 4.099 4.320 0.001 0.000 0.219 285 K C 0.100 176.702 176.600 0.002 0.000 1.056 285 K CA 2.206 58.481 56.287 -0.021 0.000 0.946 285 K CB 0.030 32.509 32.500 -0.035 0.000 0.723 285 K HN 0.353 nan 8.250 nan 0.000 0.453 286 D N -0.844 119.556 120.400 -0.001 0.000 2.460 286 D HA 0.060 4.701 4.640 0.001 0.000 0.229 286 D C -0.697 175.627 176.300 0.040 0.000 1.170 286 D CA -0.046 53.966 54.000 0.019 0.000 0.827 286 D CB 0.191 40.999 40.800 0.014 0.000 0.973 286 D HN 0.095 nan 8.370 nan 0.000 0.496 287 C N 1.394 120.713 119.300 0.031 0.000 2.273 287 C HA 0.292 4.753 4.460 0.001 0.000 0.328 287 C C 1.973 176.958 174.990 -0.009 0.000 1.275 287 C CA -0.427 58.607 59.018 0.027 0.000 1.704 287 C CB -0.256 27.474 27.740 -0.016 0.000 2.326 287 C HN 0.499 nan 8.230 nan 0.000 0.517 288 T N 2.436 117.015 114.554 0.042 0.000 3.148 288 T HA 0.059 4.410 4.350 0.001 0.000 0.253 288 T C 0.520 175.075 174.700 -0.242 0.000 1.134 288 T CA -0.037 62.083 62.100 0.034 0.000 1.051 288 T CB -0.645 68.369 68.868 0.242 0.000 0.959 288 T HN 0.537 nan 8.240 nan 0.000 0.525 289 V N 1.985 121.423 119.914 -0.793 0.000 2.720 289 V HA 0.044 4.165 4.120 0.001 0.000 0.307 289 V C 0.695 176.560 176.094 -0.381 0.000 1.071 289 V CA 0.089 61.697 62.300 -1.154 0.000 1.199 289 V CB 0.156 31.406 31.823 -0.956 0.000 0.900 289 V HN 0.480 nan 8.190 nan 0.000 0.494 290 K N 4.922 125.138 120.400 -0.307 0.000 2.357 290 K HA 0.368 4.688 4.320 0.001 0.000 0.251 290 K C -0.715 175.616 176.600 -0.448 0.000 1.069 290 K CA -0.438 55.730 56.287 -0.198 0.000 0.994 290 K CB 0.127 32.538 32.500 -0.148 0.000 1.411 290 K HN 0.460 nan 8.250 nan 0.000 0.450 291 F N 1.902 121.754 119.950 -0.163 0.000 2.406 291 F HA 0.221 4.749 4.527 0.001 0.000 0.327 291 F C 1.240 176.898 175.800 -0.235 0.000 1.153 291 F CA -0.278 57.605 58.000 -0.195 0.000 1.218 291 F CB 0.617 39.688 39.000 0.119 0.000 1.215 291 F HN 0.354 nan 8.300 nan 0.000 0.570 292 R N 3.242 123.726 120.500 -0.027 0.000 2.438 292 R HA 0.248 4.588 4.340 0.001 0.000 0.287 292 R C -0.127 176.206 176.300 0.055 0.000 1.077 292 R CA -0.594 55.493 56.100 -0.022 0.000 1.034 292 R CB 0.572 30.864 30.300 -0.013 0.000 0.993 292 R HN 0.783 nan 8.270 nan 0.000 0.459 293 M N 4.157 123.774 119.600 0.029 0.000 2.246 293 M HA 0.045 4.526 4.480 0.001 0.000 0.350 293 M C -0.866 175.463 176.300 0.048 0.000 1.406 293 M CA 1.046 56.367 55.300 0.036 0.000 1.089 293 M CB 0.431 33.044 32.600 0.022 0.000 1.782 293 M HN 0.676 nan 8.290 nan 0.000 0.457 294 E N 0.000 120.235 120.200 0.059 0.000 2.725 294 E HA 0.000 4.351 4.350 0.001 0.000 0.291 294 E CA 0.000 56.445 56.400 0.075 0.000 0.976 294 E CB 0.000 29.765 29.700 0.109 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440