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_B DATA FIRST_RESID 7 DATA SEQUENCE EYYEVFGEFR GVLMDKRFTK YWEDVEMFLA RPDDLVIATY PKSGTTWISE DATA SEQUENCE VVYMIYKEXX XXXXXEDAIF 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 CTVKFRM 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 0.000 176.622 176.600 0.037 0.000 1.382 7 E CA 0.000 56.428 56.400 0.047 0.000 0.976 7 E CB 0.000 29.741 29.700 0.068 0.000 0.812 8 Y N 1.612 121.869 120.300 -0.073 0.000 2.040 8 Y HA -0.280 4.277 4.550 0.012 0.000 0.275 8 Y C 1.536 177.314 175.900 -0.203 0.000 1.171 8 Y CA 2.255 60.262 58.100 -0.155 0.000 1.123 8 Y CB -0.059 38.234 38.460 -0.279 0.000 0.963 8 Y HN 0.609 nan 8.280 nan 0.000 0.493 9 Y N 0.155 120.562 120.300 0.179 0.000 2.502 9 Y HA 0.024 4.582 4.550 0.012 0.000 0.295 9 Y C 2.006 177.897 175.900 -0.016 0.000 1.193 9 Y CA 0.514 58.660 58.100 0.077 0.000 1.295 9 Y CB -0.290 38.245 38.460 0.126 0.000 1.059 9 Y HN 0.297 nan 8.280 nan 0.000 0.514 10 E N -1.015 119.202 120.200 0.029 0.000 2.166 10 E HA -0.055 4.303 4.350 0.012 0.000 0.192 10 E C 1.933 178.442 176.600 -0.150 0.000 0.967 10 E CA 0.628 57.011 56.400 -0.029 0.000 0.840 10 E CB 0.189 29.870 29.700 -0.031 0.000 0.795 10 E HN 0.219 nan 8.360 nan 0.000 0.470 11 V N 0.685 120.408 119.914 -0.318 0.000 2.446 11 V HA -0.055 4.073 4.120 0.012 0.000 0.244 11 V C 0.435 176.071 176.094 -0.763 0.000 1.039 11 V CA 1.080 63.009 62.300 -0.618 0.000 1.045 11 V CB -0.106 31.138 31.823 -0.966 0.000 0.681 11 V HN 0.033 nan 8.190 nan 0.000 0.459 12 F N -0.264 119.490 119.950 -0.327 0.000 2.480 12 F HA 0.765 5.300 4.527 0.012 0.000 0.329 12 F C 0.529 176.289 175.800 -0.067 0.000 1.091 12 F CA -0.879 56.941 58.000 -0.300 0.000 0.972 12 F CB 1.539 40.209 39.000 -0.550 0.000 1.150 12 F HN -0.025 nan 8.300 nan 0.000 0.467 13 G N 1.129 110.024 108.800 0.159 0.000 2.682 13 G HA2 0.464 4.431 3.960 0.012 0.000 0.300 13 G HA3 0.464 4.431 3.960 0.012 0.000 0.300 13 G C -1.776 173.202 174.900 0.131 0.000 1.391 13 G CA -0.749 44.440 45.100 0.148 0.000 0.990 13 G HN 0.493 nan 8.290 nan 0.000 0.501 14 E N 0.363 120.633 120.200 0.117 0.000 2.366 14 E HA 0.390 4.747 4.350 0.012 0.000 0.266 14 E C -1.275 175.395 176.600 0.118 0.000 1.015 14 E CA -0.058 56.400 56.400 0.096 0.000 0.906 14 E CB 0.494 30.224 29.700 0.050 0.000 0.979 14 E HN 0.272 nan 8.360 nan 0.000 0.443 15 F N 4.941 124.848 119.950 -0.071 0.000 2.500 15 F HA 0.369 4.903 4.527 0.012 0.000 0.349 15 F C -0.248 175.468 175.800 -0.141 0.000 1.127 15 F CA -0.671 57.247 58.000 -0.138 0.000 0.998 15 F CB 0.589 39.453 39.000 -0.227 0.000 1.237 15 F HN 0.560 nan 8.300 nan 0.000 0.439 16 R N 4.059 124.230 120.500 -0.547 0.000 3.333 16 R HA -0.207 4.140 4.340 0.012 0.000 0.256 16 R C 0.977 177.186 176.300 -0.152 0.000 1.010 16 R CA 0.810 56.667 56.100 -0.406 0.000 0.680 16 R CB -2.014 27.953 30.300 -0.555 0.000 1.102 16 R HN 1.416 nan 8.270 nan 0.000 0.440 17 G N -1.649 107.099 108.800 -0.086 0.000 2.162 17 G HA2 -0.321 3.646 3.960 0.012 0.000 0.260 17 G HA3 -0.321 3.646 3.960 0.012 0.000 0.260 17 G C 0.064 174.990 174.900 0.043 0.000 0.976 17 G CA 0.142 45.233 45.100 -0.014 0.000 0.655 17 G HN 0.337 nan 8.290 nan 0.000 0.533 18 V N 0.864 120.817 119.914 0.066 0.000 2.483 18 V HA 0.609 4.736 4.120 0.012 0.000 0.297 18 V C 0.322 176.479 176.094 0.105 0.000 1.027 18 V CA -0.985 61.386 62.300 0.118 0.000 0.855 18 V CB 1.755 33.679 31.823 0.168 0.000 0.995 18 V HN 0.412 nan 8.190 nan 0.000 0.424 19 L N 6.591 127.866 121.223 0.087 0.000 2.462 19 L HA 0.393 4.740 4.340 0.012 0.000 0.272 19 L C -0.156 176.699 176.870 -0.025 0.000 1.166 19 L CA 1.306 56.176 54.840 0.049 0.000 0.880 19 L CB 0.099 42.172 42.059 0.024 0.000 1.142 19 L HN 0.570 nan 8.230 nan 0.000 0.473 20 M N 3.310 122.906 119.600 -0.005 0.000 2.593 20 M HA 0.274 4.761 4.480 0.012 0.000 0.290 20 M C -0.981 175.340 176.300 0.035 0.000 1.244 20 M CA -0.836 54.423 55.300 -0.068 0.000 0.857 20 M CB 1.670 34.212 32.600 -0.097 0.000 1.738 20 M HN 0.480 nan 8.290 nan 0.000 0.461 21 D N 1.986 122.364 120.400 -0.037 0.000 2.401 21 D HA 0.079 4.727 4.640 0.012 0.000 0.254 21 D C 0.660 176.815 176.300 -0.243 0.000 1.192 21 D CA 0.476 54.362 54.000 -0.190 0.000 0.885 21 D CB 1.005 41.452 40.800 -0.590 0.000 1.147 21 D HN 0.469 nan 8.370 nan 0.000 0.478 22 K N 2.984 123.262 120.400 -0.202 0.000 2.281 22 K HA -0.148 4.179 4.320 0.012 0.000 0.203 22 K C 1.810 178.344 176.600 -0.110 0.000 1.046 22 K CA 0.862 57.065 56.287 -0.140 0.000 0.938 22 K CB 0.225 32.651 32.500 -0.124 0.000 0.737 22 K HN 0.397 nan 8.250 nan 0.000 0.458 23 R N -0.299 120.114 120.500 -0.145 0.000 2.189 23 R HA -0.050 4.297 4.340 0.012 0.000 0.223 23 R C 1.415 177.865 176.300 0.251 0.000 1.092 23 R CA 0.808 56.909 56.100 0.002 0.000 0.989 23 R CB -0.016 30.268 30.300 -0.027 0.000 0.876 23 R HN 0.121 nan 8.270 nan 0.000 0.457 24 F N -0.334 119.636 119.950 0.033 0.000 2.789 24 F HA 0.074 4.609 4.527 0.012 0.000 0.300 24 F C 2.031 177.885 175.800 0.091 0.000 1.132 24 F CA 0.644 58.686 58.000 0.070 0.000 1.404 24 F CB -0.324 38.723 39.000 0.077 0.000 1.114 24 F HN 0.009 nan 8.300 nan 0.000 0.584 25 T N -4.236 110.385 114.554 0.112 0.000 2.975 25 T HA 0.083 4.440 4.350 0.012 0.000 0.257 25 T C 1.811 176.477 174.700 -0.056 0.000 1.003 25 T CA -0.044 61.994 62.100 -0.104 0.000 0.932 25 T CB 0.115 68.614 68.868 -0.614 0.000 1.087 25 T HN 0.099 nan 8.240 nan 0.000 0.512 26 K N 0.837 121.187 120.400 -0.083 0.000 2.103 26 K HA -0.114 4.213 4.320 0.012 0.000 0.207 26 K C 0.017 176.388 176.600 -0.382 0.000 1.048 26 K CA 1.332 57.445 56.287 -0.291 0.000 0.930 26 K CB -0.138 32.070 32.500 -0.487 0.000 0.716 26 K HN 0.514 nan 8.250 nan 0.000 0.444 27 Y N -0.736 119.636 120.300 0.121 0.000 2.722 27 Y HA 0.099 4.656 4.550 0.012 0.000 0.314 27 Y C 0.665 176.643 175.900 0.131 0.000 1.008 27 Y CA -1.072 57.094 58.100 0.110 0.000 1.294 27 Y CB -0.361 38.138 38.460 0.066 0.000 1.231 27 Y HN 0.214 nan 8.280 nan 0.000 0.558 28 W N 1.502 122.844 121.300 0.069 0.000 2.331 28 W HA -0.255 4.412 4.660 0.012 0.000 0.291 28 W C 0.611 177.210 176.519 0.134 0.000 1.214 28 W CA 2.268 59.649 57.345 0.061 0.000 1.228 28 W CB 0.267 29.738 29.460 0.018 0.000 1.135 28 W HN 0.408 nan 8.180 nan 0.000 0.537 29 E N 0.442 120.730 120.200 0.146 0.000 2.171 29 E HA -0.248 4.109 4.350 0.012 0.000 0.197 29 E C 1.426 178.005 176.600 -0.034 0.000 0.997 29 E CA 1.920 58.359 56.400 0.065 0.000 0.810 29 E CB -0.795 28.981 29.700 0.127 0.000 0.738 29 E HN 0.171 nan 8.360 nan 0.000 0.467 30 D N -0.274 120.112 120.400 -0.022 0.000 2.178 30 D HA -0.087 4.560 4.640 0.012 0.000 0.202 30 D C 1.835 178.081 176.300 -0.089 0.000 0.974 30 D CA 0.710 54.693 54.000 -0.027 0.000 0.841 30 D CB -0.035 40.766 40.800 0.002 0.000 0.953 30 D HN 0.096 nan 8.370 nan 0.000 0.478 31 V N 0.425 120.155 119.914 -0.306 0.000 2.379 31 V HA -0.127 4.001 4.120 0.012 0.000 0.243 31 V C 2.387 178.268 176.094 -0.354 0.000 1.035 31 V CA 1.200 63.236 62.300 -0.440 0.000 1.035 31 V CB -0.386 30.868 31.823 -0.948 0.000 0.673 31 V HN 0.093 nan 8.190 nan 0.000 0.457 32 E N 0.045 119.952 120.200 -0.487 0.000 2.085 32 E HA -0.210 4.147 4.350 0.012 0.000 0.194 32 E C 1.953 178.542 176.600 -0.019 0.000 0.994 32 E CA 1.478 57.778 56.400 -0.167 0.000 0.801 32 E CB -0.074 29.602 29.700 -0.039 0.000 0.743 32 E HN 0.490 nan 8.360 nan 0.000 0.453 33 M N 0.292 119.878 119.600 -0.023 0.000 2.505 33 M HA 0.102 4.589 4.480 0.012 0.000 0.230 33 M C -0.041 176.249 176.300 -0.016 0.000 1.153 33 M CA -0.407 54.890 55.300 -0.005 0.000 0.997 33 M CB 0.201 32.796 32.600 -0.007 0.000 1.606 33 M HN 0.035 nan 8.290 nan 0.000 0.481 34 F N 2.154 122.017 119.950 -0.144 0.000 2.629 34 F HA 0.070 4.604 4.527 0.012 0.000 0.377 34 F C -0.175 175.494 175.800 -0.217 0.000 1.101 34 F CA -0.189 57.709 58.000 -0.170 0.000 1.301 34 F CB 0.458 39.349 39.000 -0.183 0.000 1.062 34 F HN 0.012 nan 8.300 nan 0.000 0.583 35 L N 7.140 127.758 121.223 -1.009 0.000 2.257 35 L HA 0.626 4.973 4.340 0.012 0.000 0.290 35 L C -0.330 176.005 176.870 -0.893 0.000 1.044 35 L CA -0.170 54.231 54.840 -0.731 0.000 0.810 35 L CB 0.321 42.088 42.059 -0.486 0.000 1.193 35 L HN 0.728 nan 8.230 nan 0.000 0.425 36 A N 5.958 128.444 122.820 -0.557 0.000 2.271 36 A HA 0.796 5.123 4.320 0.012 0.000 0.288 36 A C -0.158 177.318 177.584 -0.181 0.000 1.094 36 A CA -0.578 51.226 52.037 -0.388 0.000 0.828 36 A CB 0.575 19.252 19.000 -0.538 0.000 1.091 36 A HN 0.788 nan 8.150 nan 0.000 0.493 37 R N 0.705 121.181 120.500 -0.039 0.000 2.711 37 R HA 0.387 4.734 4.340 0.012 0.000 0.284 37 R C -2.132 174.200 176.300 0.053 0.000 0.968 37 R CA -1.806 54.293 56.100 -0.002 0.000 0.924 37 R CB 1.136 31.448 30.300 0.020 0.000 1.162 37 R HN 0.394 nan 8.270 nan 0.000 0.465 38 P HA -0.201 nan 4.420 nan 0.000 0.216 38 P C 0.316 177.660 177.300 0.073 0.000 1.150 38 P CA 1.385 64.519 63.100 0.055 0.000 0.843 38 P CB 0.140 31.859 31.700 0.032 0.000 0.787 39 D N -2.220 118.223 120.400 0.071 0.000 2.358 39 D HA 0.008 4.655 4.640 0.012 0.000 0.224 39 D C -0.161 176.214 176.300 0.125 0.000 1.123 39 D CA -0.116 53.931 54.000 0.078 0.000 0.833 39 D CB -0.791 40.041 40.800 0.052 0.000 0.946 39 D HN 0.034 nan 8.370 nan 0.000 0.505 40 D N 0.846 121.343 120.400 0.161 0.000 2.399 40 D HA 0.248 4.895 4.640 0.012 0.000 0.241 40 D C -0.263 176.142 176.300 0.175 0.000 1.133 40 D CA -0.239 53.887 54.000 0.210 0.000 0.890 40 D CB 1.462 42.474 40.800 0.355 0.000 1.201 40 D HN 0.148 nan 8.370 nan 0.000 0.432 41 L N 2.433 123.737 121.223 0.135 0.000 2.356 41 L HA 0.381 4.728 4.340 0.012 0.000 0.277 41 L C -1.279 175.576 176.870 -0.025 0.000 0.996 41 L CA -0.650 54.244 54.840 0.090 0.000 0.822 41 L CB 1.833 43.983 42.059 0.151 0.000 1.256 41 L HN 0.077 nan 8.230 nan 0.000 0.413 42 V N 6.635 126.484 119.914 -0.109 0.000 2.394 42 V HA 0.436 4.563 4.120 0.012 0.000 0.282 42 V C 0.168 176.152 176.094 -0.184 0.000 1.031 42 V CA -0.325 61.827 62.300 -0.246 0.000 0.881 42 V CB 1.396 32.937 31.823 -0.470 0.000 0.982 42 V HN 0.600 nan 8.190 nan 0.000 0.451 43 I N 4.683 125.131 120.570 -0.203 0.000 2.328 43 I HA 0.651 4.828 4.170 0.012 0.000 0.287 43 I C 0.318 176.264 176.117 -0.284 0.000 1.012 43 I CA -0.229 60.940 61.300 -0.218 0.000 1.195 43 I CB 1.399 39.292 38.000 -0.179 0.000 1.350 43 I HN 0.689 nan 8.210 nan 0.000 0.464 44 A N 4.834 127.435 122.820 -0.365 0.000 2.350 44 A HA 0.935 5.262 4.320 0.012 0.000 0.324 44 A C -0.170 177.127 177.584 -0.479 0.000 1.118 44 A CA -0.400 51.398 52.037 -0.398 0.000 0.783 44 A CB 1.483 20.115 19.000 -0.613 0.000 1.236 44 A HN 0.688 nan 8.150 nan 0.000 0.457 45 T N -1.265 113.119 114.554 -0.284 0.000 2.802 45 T HA 0.529 4.886 4.350 0.012 0.000 0.311 45 T C -1.081 173.573 174.700 -0.077 0.000 1.405 45 T CA -0.502 61.395 62.100 -0.338 0.000 1.016 45 T CB 0.729 69.432 68.868 -0.275 0.000 1.352 45 T HN 0.793 nan 8.240 nan 0.000 0.498 46 Y N 2.264 122.349 120.300 -0.358 0.000 2.299 46 Y HA 0.516 5.073 4.550 0.012 0.000 0.326 46 Y C -2.419 173.172 175.900 -0.514 0.000 1.164 46 Y CA -1.951 55.830 58.100 -0.533 0.000 1.234 46 Y CB 1.030 39.237 38.460 -0.422 0.000 1.219 46 Y HN 0.488 nan 8.280 nan 0.000 0.497 47 P HA -0.096 nan 4.420 nan 0.000 0.263 47 P C -0.887 175.999 177.300 -0.689 0.000 1.175 47 P CA 0.773 63.159 63.100 -1.190 0.000 0.761 47 P CB 0.304 31.107 31.700 -1.496 0.000 0.794 48 K N -0.007 120.049 120.400 -0.573 0.000 3.230 48 K HA -0.119 4.208 4.320 0.012 0.000 0.285 48 K C 0.302 176.777 176.600 -0.209 0.000 1.196 48 K CA 0.737 56.799 56.287 -0.376 0.000 0.838 48 K CB -2.955 29.331 32.500 -0.357 0.000 1.262 48 K HN 0.427 nan 8.250 nan 0.000 0.492 49 S N -0.701 114.907 115.700 -0.154 0.000 2.540 49 S HA 0.341 4.818 4.470 0.012 0.000 0.218 49 S C 1.206 175.797 174.600 -0.016 0.000 0.977 49 S CA 0.354 58.498 58.200 -0.094 0.000 0.918 49 S CB 1.026 64.192 63.200 -0.056 0.000 0.806 49 S HN 0.772 nan 8.310 nan 0.000 0.496 50 G N 1.351 110.179 108.800 0.047 0.000 2.145 50 G HA2 -0.226 3.741 3.960 0.012 0.000 0.145 50 G HA3 -0.226 3.741 3.960 0.012 0.000 0.145 50 G C 0.637 175.658 174.900 0.202 0.000 1.017 50 G CA 0.210 45.485 45.100 0.293 0.000 0.682 50 G HN 0.384 nan 8.290 nan 0.000 0.504 51 T N 0.712 115.311 114.554 0.074 0.000 2.665 51 T HA -0.187 4.170 4.350 0.012 0.000 0.268 51 T C 2.522 177.281 174.700 0.098 0.000 1.035 51 T CA 2.430 64.544 62.100 0.025 0.000 1.151 51 T CB -0.516 68.342 68.868 -0.016 0.000 0.862 51 T HN 0.466 nan 8.240 nan 0.000 0.438 52 T N 0.520 115.194 114.554 0.200 0.000 2.788 52 T HA -0.118 4.239 4.350 0.012 0.000 0.268 52 T C 1.466 176.327 174.700 0.268 0.000 1.044 52 T CA 1.075 63.320 62.100 0.242 0.000 1.139 52 T CB -0.370 68.726 68.868 0.380 0.000 0.867 52 T HN 0.463 nan 8.240 nan 0.000 0.454 53 W N 1.759 123.119 121.300 0.099 0.000 2.354 53 W HA 0.063 4.728 4.660 0.009 0.000 0.315 53 W C 1.972 178.511 176.519 0.033 0.000 1.206 53 W CA -0.007 57.382 57.345 0.073 0.000 1.290 53 W CB -1.060 28.467 29.460 0.112 0.000 1.152 53 W HN 0.226 nan 8.180 nan 0.000 0.489 54 I N 0.221 120.850 120.570 0.099 0.000 2.676 54 I HA -0.254 3.924 4.170 0.012 0.000 0.259 54 I C 2.274 178.386 176.117 -0.008 0.000 1.194 54 I CA 1.324 62.576 61.300 -0.079 0.000 1.473 54 I CB -0.317 37.586 38.000 -0.163 0.000 1.096 54 I HN -0.194 nan 8.210 nan 0.000 0.443 55 S N 0.474 116.193 115.700 0.031 0.000 2.368 55 S HA -0.214 4.263 4.470 0.012 0.000 0.224 55 S C 1.807 176.441 174.600 0.058 0.000 1.029 55 S CA 1.517 59.725 58.200 0.014 0.000 0.988 55 S CB -0.171 63.029 63.200 0.001 0.000 0.838 55 S HN 0.463 nan 8.310 nan 0.000 0.462 56 E N 1.215 121.469 120.200 0.090 0.000 2.106 56 E HA -0.066 4.291 4.350 0.012 0.000 0.192 56 E C 1.842 178.543 176.600 0.168 0.000 0.984 56 E CA 0.832 57.299 56.400 0.113 0.000 0.806 56 E CB -0.338 29.410 29.700 0.079 0.000 0.750 56 E HN 0.237 nan 8.360 nan 0.000 0.458 57 V N -0.329 119.667 119.914 0.137 0.000 2.295 57 V HA -0.237 3.890 4.120 0.012 0.000 0.246 57 V C 2.346 178.512 176.094 0.121 0.000 1.049 57 V CA 1.626 63.996 62.300 0.116 0.000 1.024 57 V CB -0.407 31.432 31.823 0.027 0.000 0.648 57 V HN 0.188 nan 8.190 nan 0.000 0.447 58 V N -1.140 118.831 119.914 0.096 0.000 2.407 58 V HA -0.282 3.845 4.120 0.012 0.000 0.248 58 V C 2.165 178.329 176.094 0.117 0.000 1.055 58 V CA 2.264 64.629 62.300 0.108 0.000 1.049 58 V CB -0.777 31.066 31.823 0.035 0.000 0.662 58 V HN 0.650 nan 8.190 nan 0.000 0.455 59 Y N 0.163 120.448 120.300 -0.025 0.000 2.181 59 Y HA -0.241 4.316 4.550 0.011 0.000 0.288 59 Y C 2.521 178.472 175.900 0.086 0.000 1.146 59 Y CA 1.847 59.927 58.100 -0.033 0.000 1.164 59 Y CB -0.174 38.263 38.460 -0.038 0.000 0.982 59 Y HN 0.137 nan 8.280 nan 0.000 0.515 60 M N -0.675 119.057 119.600 0.220 0.000 2.159 60 M HA -0.238 4.249 4.480 0.012 0.000 0.263 60 M C 2.096 178.449 176.300 0.089 0.000 1.063 60 M CA 1.696 57.090 55.300 0.156 0.000 1.110 60 M CB -0.478 32.245 32.600 0.204 0.000 1.374 60 M HN 0.332 nan 8.290 nan 0.000 0.411 61 I N -1.071 119.576 120.570 0.128 0.000 2.179 61 I HA -0.309 3.868 4.170 0.012 0.000 0.242 61 I C 2.266 178.444 176.117 0.102 0.000 1.088 61 I CA 1.473 62.845 61.300 0.119 0.000 1.357 61 I CB -0.501 37.596 38.000 0.162 0.000 1.051 61 I HN 0.157 nan 8.210 nan 0.000 0.409 62 Y N 1.350 121.587 120.300 -0.104 0.000 2.207 62 Y HA -0.203 4.353 4.550 0.011 0.000 0.287 62 Y C 2.262 178.053 175.900 -0.182 0.000 1.156 62 Y CA 1.248 59.258 58.100 -0.151 0.000 1.182 62 Y CB -0.263 38.065 38.460 -0.221 0.000 0.979 62 Y HN 0.041 nan 8.280 nan 0.000 0.521 63 K N 0.329 120.684 120.400 -0.075 0.000 2.444 63 K HA 0.023 4.350 4.320 0.012 0.000 0.193 63 K C 0.201 176.775 176.600 -0.044 0.000 1.024 63 K CA 0.300 56.525 56.287 -0.104 0.000 1.077 63 K CB 0.018 32.415 32.500 -0.172 0.000 0.833 63 K HN 0.231 nan 8.250 nan 0.000 0.517 73 D N 2.393 122.703 120.400 -0.149 0.000 2.478 73 D HA 0.240 4.888 4.640 0.012 0.000 0.234 73 D C 0.047 176.142 176.300 -0.342 0.000 1.154 73 D CA 0.881 54.751 54.000 -0.216 0.000 0.874 73 D CB 0.875 41.566 40.800 -0.181 0.000 1.198 73 D HN 0.578 nan 8.370 nan 0.000 0.455 74 A N 3.542 126.062 122.820 -0.500 0.000 2.507 74 A HA 0.015 4.342 4.320 0.012 0.000 0.235 74 A C 1.774 178.900 177.584 -0.764 0.000 1.070 74 A CA -0.199 51.364 52.037 -0.791 0.000 0.768 74 A CB 0.072 18.180 19.000 -1.487 0.000 1.011 74 A HN 0.773 nan 8.150 nan 0.000 0.502 75 I N 0.945 121.111 120.570 -0.672 0.000 2.361 75 I HA -0.218 3.959 4.170 0.012 0.000 0.251 75 I C 1.676 177.601 176.117 -0.319 0.000 1.133 75 I CA 1.712 62.739 61.300 -0.455 0.000 1.413 75 I CB -0.168 37.641 38.000 -0.319 0.000 1.073 75 I HN 0.811 nan 8.210 nan 0.000 0.424 76 F N -0.378 119.443 119.950 -0.215 0.000 2.771 76 F HA 0.093 4.627 4.527 0.012 0.000 0.299 76 F C 1.632 177.396 175.800 -0.061 0.000 1.177 76 F CA 0.291 58.239 58.000 -0.087 0.000 1.450 76 F CB -1.114 37.873 39.000 -0.022 0.000 1.114 76 F HN 0.030 nan 8.300 nan 0.000 0.587 77 N N 0.780 119.367 118.700 -0.189 0.000 2.510 77 N HA 0.090 4.837 4.740 0.012 0.000 0.186 77 N C 1.769 177.225 175.510 -0.089 0.000 1.051 77 N CA 0.459 53.459 53.050 -0.084 0.000 0.877 77 N CB -0.114 38.263 38.487 -0.183 0.000 1.183 77 N HN 0.278 nan 8.380 nan 0.000 0.443 78 R N 0.165 120.555 120.500 -0.184 0.000 2.115 78 R HA 0.173 4.520 4.340 0.012 0.000 0.230 78 R C 0.149 176.406 176.300 -0.072 0.000 1.111 78 R CA 0.844 56.848 56.100 -0.160 0.000 0.976 78 R CB 0.263 30.316 30.300 -0.412 0.000 0.870 78 R HN 0.134 nan 8.270 nan 0.000 0.445 79 I N 1.868 122.391 120.570 -0.078 0.000 2.623 79 I HA 0.239 4.416 4.170 0.012 0.000 0.275 79 I C -2.490 173.638 176.117 0.017 0.000 1.108 79 I CA -2.422 58.860 61.300 -0.030 0.000 1.120 79 I CB 1.859 39.823 38.000 -0.060 0.000 1.249 79 I HN -0.249 nan 8.210 nan 0.000 0.500 80 P HA -0.125 nan 4.420 nan 0.000 0.266 80 P C -0.822 176.538 177.300 0.099 0.000 1.195 80 P CA 0.087 63.236 63.100 0.083 0.000 0.768 80 P CB 0.273 32.011 31.700 0.062 0.000 0.838 81 Y N 4.758 125.038 120.300 -0.034 0.000 2.600 81 Y HA 0.107 4.665 4.550 0.013 0.000 0.351 81 Y C 1.135 176.955 175.900 -0.133 0.000 1.042 81 Y CA -1.210 56.836 58.100 -0.090 0.000 1.333 81 Y CB -0.618 37.810 38.460 -0.053 0.000 1.172 81 Y HN 0.268 nan 8.280 nan 0.000 0.517 82 L N 4.251 125.519 121.223 0.075 0.000 2.017 82 L HA -0.303 4.044 4.340 0.012 0.000 0.234 82 L C 2.261 179.005 176.870 -0.210 0.000 1.097 82 L CA 2.776 57.550 54.840 -0.111 0.000 0.816 82 L CB -0.435 41.548 42.059 -0.126 0.000 0.914 82 L HN 0.733 nan 8.230 nan 0.000 0.444 83 E N -0.917 119.152 120.200 -0.219 0.000 2.489 83 E HA -0.041 4.316 4.350 0.012 0.000 0.193 83 E C 0.813 176.953 176.600 -0.768 0.000 1.057 83 E CA 0.223 56.431 56.400 -0.321 0.000 0.866 83 E CB -1.162 28.511 29.700 -0.045 0.000 0.916 83 E HN 0.460 nan 8.360 nan 0.000 0.500 84 C N 2.138 120.772 119.300 -1.110 0.000 2.634 84 C HA 0.401 4.869 4.460 0.012 0.000 0.418 84 C C 0.282 174.932 174.990 -0.567 0.000 1.373 84 C CA -0.077 58.133 59.018 -1.347 0.000 1.756 84 C CB -0.927 26.112 27.740 -1.168 0.000 2.589 84 C HN 0.497 nan 8.230 nan 0.000 0.602 85 R N 4.064 124.413 120.500 -0.252 0.000 2.536 85 R HA 0.396 4.743 4.340 0.012 0.000 0.269 85 R C -1.351 175.100 176.300 0.251 0.000 1.113 85 R CA -0.130 56.007 56.100 0.060 0.000 0.948 85 R CB 0.597 30.961 30.300 0.108 0.000 1.237 85 R HN 0.715 nan 8.270 nan 0.000 0.441 86 N N 3.506 122.294 118.700 0.147 0.000 2.707 86 N HA 0.220 4.967 4.740 0.012 0.000 0.249 86 N C -0.780 174.786 175.510 0.093 0.000 1.299 86 N CA -0.046 53.084 53.050 0.135 0.000 0.769 86 N CB 0.451 38.995 38.487 0.095 0.000 1.236 86 N HN 0.743 nan 8.380 nan 0.000 0.524 87 E N 0.336 120.617 120.200 0.135 0.000 3.374 87 E HA -0.276 4.082 4.350 0.012 0.000 0.375 87 E C -0.313 176.284 176.600 -0.005 0.000 1.535 87 E CA 1.443 57.899 56.400 0.095 0.000 1.664 87 E CB -0.660 29.094 29.700 0.091 0.000 1.707 87 E HN 0.544 nan 8.360 nan 0.000 0.469 88 D N 0.281 120.676 120.400 -0.008 0.000 2.349 88 D HA 0.122 4.769 4.640 0.012 0.000 0.214 88 D C 1.713 178.005 176.300 -0.012 0.000 1.063 88 D CA 0.051 54.034 54.000 -0.028 0.000 0.847 88 D CB 0.079 40.863 40.800 -0.027 0.000 0.933 88 D HN 0.097 nan 8.370 nan 0.000 0.513 89 L N -0.132 121.092 121.223 0.001 0.000 2.202 89 L HA 0.269 4.616 4.340 0.012 0.000 0.205 89 L C 0.239 177.109 176.870 0.002 0.000 1.083 89 L CA 1.037 55.879 54.840 0.003 0.000 0.790 89 L CB 0.394 42.456 42.059 0.007 0.000 0.942 89 L HN -0.190 nan 8.230 nan 0.000 0.452 90 I N 0.031 120.603 120.570 0.003 0.000 2.533 90 I HA 0.284 4.461 4.170 0.012 0.000 0.290 90 I C -0.906 175.201 176.117 -0.018 0.000 1.056 90 I CA -0.440 60.857 61.300 -0.005 0.000 1.057 90 I CB 1.772 39.769 38.000 -0.005 0.000 1.240 90 I HN 0.052 nan 8.210 nan 0.000 0.423 91 N N 3.112 121.795 118.700 -0.029 0.000 2.699 91 N HA 0.256 5.003 4.740 0.012 0.000 0.271 91 N C 0.653 176.137 175.510 -0.042 0.000 1.216 91 N CA -0.209 52.813 53.050 -0.047 0.000 0.844 91 N CB 1.422 39.882 38.487 -0.045 0.000 1.462 91 N HN 0.778 nan 8.380 nan 0.000 0.555 92 G N 2.634 111.385 108.800 -0.083 0.000 2.422 92 G HA2 -0.145 3.822 3.960 0.012 0.000 0.218 92 G HA3 -0.145 3.822 3.960 0.012 0.000 0.218 92 G C 1.315 176.194 174.900 -0.034 0.000 1.140 92 G CA 0.575 45.638 45.100 -0.062 0.000 0.775 92 G HN 0.552 nan 8.290 nan 0.000 0.545 93 I N 0.940 121.485 120.570 -0.042 0.000 2.252 93 I HA -0.109 4.068 4.170 0.012 0.000 0.245 93 I C 2.537 178.710 176.117 0.095 0.000 1.102 93 I CA 1.422 62.746 61.300 0.040 0.000 1.385 93 I CB -0.768 37.260 38.000 0.047 0.000 1.064 93 I HN 0.242 nan 8.210 nan 0.000 0.414 94 K N 1.166 121.588 120.400 0.037 0.000 2.057 94 K HA -0.199 4.128 4.320 0.012 0.000 0.207 94 K C 2.154 178.781 176.600 0.044 0.000 1.049 94 K CA 1.364 57.670 56.287 0.031 0.000 0.931 94 K CB -0.027 32.473 32.500 0.001 0.000 0.714 94 K HN 0.298 nan 8.250 nan 0.000 0.440 95 Q N 0.204 120.030 119.800 0.043 0.000 2.124 95 Q HA -0.143 4.205 4.340 0.012 0.000 0.202 95 Q C 2.162 178.206 176.000 0.073 0.000 0.977 95 Q CA 1.550 57.384 55.803 0.051 0.000 0.850 95 Q CB -0.054 28.715 28.738 0.052 0.000 0.901 95 Q HN 0.357 nan 8.270 nan 0.000 0.429 96 L N 0.258 121.543 121.223 0.104 0.000 2.109 96 L HA -0.166 4.181 4.340 0.012 0.000 0.207 96 L C 2.159 179.123 176.870 0.157 0.000 1.086 96 L CA 1.037 55.973 54.840 0.161 0.000 0.760 96 L CB -0.150 42.057 42.059 0.247 0.000 0.910 96 L HN 0.094 nan 8.230 nan 0.000 0.437 97 K N 0.092 120.570 120.400 0.131 0.000 2.209 97 K HA -0.157 4.170 4.320 0.012 0.000 0.204 97 K C 1.409 178.031 176.600 0.036 0.000 1.048 97 K CA 1.135 57.458 56.287 0.059 0.000 0.940 97 K CB 0.060 32.578 32.500 0.031 0.000 0.729 97 K HN 0.333 nan 8.250 nan 0.000 0.451 98 E N 0.230 120.457 120.200 0.044 0.000 2.463 98 E HA 0.017 4.374 4.350 0.012 0.000 0.193 98 E C -0.355 176.268 176.600 0.038 0.000 1.041 98 E CA -0.068 56.351 56.400 0.032 0.000 0.879 98 E CB 0.551 30.267 29.700 0.026 0.000 0.997 98 E HN -0.023 nan 8.360 nan 0.000 0.478 99 K N 1.532 121.964 120.400 0.054 0.000 2.172 99 K HA 0.144 4.472 4.320 0.012 0.000 0.276 99 K C -0.563 176.070 176.600 0.055 0.000 1.013 99 K CA -0.240 56.082 56.287 0.059 0.000 0.913 99 K CB 0.831 33.376 32.500 0.076 0.000 1.055 99 K HN -0.162 nan 8.250 nan 0.000 0.461 100 E N 0.927 121.158 120.200 0.051 0.000 2.366 100 E HA 0.130 4.487 4.350 0.012 0.000 0.266 100 E C -0.591 176.046 176.600 0.061 0.000 1.051 100 E CA 0.005 56.433 56.400 0.046 0.000 0.884 100 E CB 1.109 30.833 29.700 0.039 0.000 1.006 100 E HN 0.457 nan 8.360 nan 0.000 0.417 101 S N 2.633 118.366 115.700 0.055 0.000 2.580 101 S HA 0.260 4.737 4.470 0.012 0.000 0.274 101 S C -2.023 172.621 174.600 0.073 0.000 1.329 101 S CA -1.145 57.097 58.200 0.069 0.000 1.036 101 S CB 0.364 63.596 63.200 0.053 0.000 0.919 101 S HN 0.388 nan 8.310 nan 0.000 0.515 102 P HA 0.332 nan 4.420 nan 0.000 0.286 102 P C -1.004 176.398 177.300 0.169 0.000 1.269 102 P CA -0.526 62.664 63.100 0.151 0.000 0.787 102 P CB 0.578 32.394 31.700 0.193 0.000 0.920 103 R N 2.569 123.155 120.500 0.143 0.000 2.410 103 R HA 0.590 4.937 4.340 0.012 0.000 0.288 103 R C 0.091 176.440 176.300 0.081 0.000 1.051 103 R CA -0.707 55.463 56.100 0.116 0.000 1.021 103 R CB 0.859 31.243 30.300 0.139 0.000 1.032 103 R HN 0.468 nan 8.270 nan 0.000 0.481 104 I N 2.388 122.964 120.570 0.011 0.000 2.378 104 I HA 0.273 4.450 4.170 0.012 0.000 0.291 104 I C -0.546 175.557 176.117 -0.023 0.000 0.992 104 I CA -1.049 60.218 61.300 -0.056 0.000 1.154 104 I CB 1.969 39.870 38.000 -0.165 0.000 1.315 104 I HN 0.226 nan 8.210 nan 0.000 0.448 105 V N 6.464 126.353 119.914 -0.043 0.000 2.417 105 V HA 0.361 4.488 4.120 0.012 0.000 0.291 105 V C 0.004 176.020 176.094 -0.131 0.000 1.024 105 V CA -0.805 61.456 62.300 -0.065 0.000 0.861 105 V CB 1.710 33.494 31.823 -0.066 0.000 0.985 105 V HN 0.662 nan 8.190 nan 0.000 0.436 106 K N 2.905 123.235 120.400 -0.117 0.000 2.159 106 K HA 0.723 5.051 4.320 0.012 0.000 0.266 106 K C -0.741 175.740 176.600 -0.200 0.000 0.975 106 K CA -0.123 56.047 56.287 -0.195 0.000 0.865 106 K CB 1.822 34.190 32.500 -0.220 0.000 1.087 106 K HN 0.778 nan 8.250 nan 0.000 0.446 107 T N 1.567 115.943 114.554 -0.297 0.000 2.853 107 T HA 0.311 4.668 4.350 0.012 0.000 0.311 107 T C -0.799 173.706 174.700 -0.325 0.000 1.307 107 T CA -0.598 61.382 62.100 -0.199 0.000 1.019 107 T CB 0.967 69.820 68.868 -0.026 0.000 1.264 107 T HN 0.734 nan 8.240 nan 0.000 0.497 108 H N 2.230 121.271 119.070 -0.049 0.000 2.785 108 H HA 0.405 4.968 4.556 0.012 0.000 0.268 108 H C 0.173 175.574 175.328 0.122 0.000 1.153 108 H CA -0.075 55.799 56.048 -0.290 0.000 1.111 108 H CB 0.268 29.358 29.762 -1.119 0.000 1.633 108 H HN 0.316 nan 8.280 nan 0.000 0.576 109 L N 3.648 125.169 121.223 0.497 0.000 2.397 109 L HA 0.193 4.540 4.340 0.012 0.000 0.271 109 L C -1.797 175.450 176.870 0.628 0.000 1.148 109 L CA -1.664 53.567 54.840 0.652 0.000 0.825 109 L CB 0.526 42.928 42.059 0.572 0.000 1.117 109 L HN -0.039 nan 8.230 nan 0.000 0.456 110 P HA 0.172 nan 4.420 nan 0.000 0.274 110 P C -2.333 174.998 177.300 0.052 0.000 1.246 110 P CA -1.656 61.504 63.100 0.099 0.000 0.795 110 P CB 0.254 32.028 31.700 0.122 0.000 1.006 111 P HA -0.199 nan 4.420 nan 0.000 0.216 111 P C 1.360 178.694 177.300 0.056 0.000 1.150 111 P CA 2.240 65.170 63.100 -0.283 0.000 0.843 111 P CB -0.305 30.996 31.700 -0.665 0.000 0.787 112 K N -0.496 119.912 120.400 0.014 0.000 2.362 112 K HA -0.036 4.291 4.320 0.012 0.000 0.200 112 K C 1.585 178.322 176.600 0.228 0.000 1.046 112 K CA 1.128 57.467 56.287 0.086 0.000 0.952 112 K CB -0.666 31.853 32.500 0.033 0.000 0.753 112 K HN 0.205 nan 8.250 nan 0.000 0.466 113 L N 0.829 122.238 121.223 0.310 0.000 2.590 113 L HA 0.225 4.572 4.340 0.012 0.000 0.227 113 L C 0.567 177.762 176.870 0.541 0.000 1.099 113 L CA -0.605 54.524 54.840 0.481 0.000 0.872 113 L CB 0.240 42.603 42.059 0.508 0.000 1.088 113 L HN 0.152 nan 8.230 nan 0.000 0.479 114 L N 1.883 123.372 121.223 0.443 0.000 2.456 114 L HA 0.216 4.563 4.340 0.012 0.000 0.272 114 L C -1.999 175.090 176.870 0.366 0.000 1.189 114 L CA -1.118 53.950 54.840 0.380 0.000 0.846 114 L CB 0.108 42.339 42.059 0.286 0.000 1.111 114 L HN -0.200 nan 8.230 nan 0.000 0.475 115 P HA 0.003 nan 4.420 nan 0.000 0.261 115 P C -0.106 177.334 177.300 0.235 0.000 1.183 115 P CA 0.363 63.605 63.100 0.238 0.000 0.761 115 P CB 0.732 32.537 31.700 0.176 0.000 0.785 116 A N 3.329 126.303 122.820 0.256 0.000 2.076 116 A HA -0.187 4.140 4.320 0.012 0.000 0.220 116 A C 2.391 180.103 177.584 0.213 0.000 1.160 116 A CA 1.965 54.207 52.037 0.343 0.000 0.653 116 A CB -1.202 17.965 19.000 0.278 0.000 0.801 116 A HN 0.511 nan 8.150 nan 0.000 0.455 117 S N -1.362 114.367 115.700 0.049 0.000 2.400 117 S HA -0.140 4.337 4.470 0.012 0.000 0.232 117 S C 1.572 176.140 174.600 -0.054 0.000 1.025 117 S CA 1.419 59.587 58.200 -0.053 0.000 0.993 117 S CB -0.552 62.529 63.200 -0.197 0.000 0.808 117 S HN 0.504 nan 8.310 nan 0.000 0.478 118 F N 0.218 120.147 119.950 -0.035 0.000 2.186 118 F HA 0.035 4.569 4.527 0.013 0.000 0.299 118 F C 1.860 177.587 175.800 -0.121 0.000 1.090 118 F CA 0.742 58.655 58.000 -0.144 0.000 1.307 118 F CB -0.853 37.943 39.000 -0.340 0.000 1.019 118 F HN 0.342 nan 8.300 nan 0.000 0.489 119 W N -0.085 121.373 121.300 0.265 0.000 2.409 119 W HA -0.081 4.586 4.660 0.011 0.000 0.299 119 W C 2.482 179.067 176.519 0.110 0.000 1.203 119 W CA 0.668 58.107 57.345 0.157 0.000 1.298 119 W CB -0.605 28.916 29.460 0.102 0.000 1.127 119 W HN -0.159 nan 8.180 nan 0.000 0.528 120 E N 1.367 121.751 120.200 0.306 0.000 2.118 120 E HA -0.207 4.150 4.350 0.012 0.000 0.195 120 E C 1.440 178.119 176.600 0.131 0.000 0.992 120 E CA 1.267 57.774 56.400 0.178 0.000 0.804 120 E CB -0.130 29.642 29.700 0.119 0.000 0.741 120 E HN 0.317 nan 8.360 nan 0.000 0.458 121 K N 0.244 120.717 120.400 0.122 0.000 2.404 121 K HA 0.046 4.373 4.320 0.012 0.000 0.194 121 K C 0.339 177.011 176.600 0.119 0.000 1.023 121 K CA -0.054 56.290 56.287 0.095 0.000 1.094 121 K CB -0.177 32.362 32.500 0.065 0.000 0.841 121 K HN 0.187 nan 8.250 nan 0.000 0.523 122 N N 1.211 120.009 118.700 0.162 0.000 2.740 122 N HA -0.179 4.568 4.740 0.012 0.000 0.248 122 N C -0.744 174.858 175.510 0.153 0.000 1.062 122 N CA -0.285 52.866 53.050 0.169 0.000 0.704 122 N CB -1.075 37.486 38.487 0.125 0.000 0.968 122 N HN 0.204 nan 8.380 nan 0.000 0.547 123 C N 0.936 120.337 119.300 0.169 0.000 2.676 123 C HA 0.178 4.646 4.460 0.012 0.000 0.416 123 C C 1.227 176.303 174.990 0.143 0.000 1.299 123 C CA -0.314 58.797 59.018 0.155 0.000 2.048 123 C CB 0.625 28.494 27.740 0.215 0.000 2.713 123 C HN 0.257 nan 8.230 nan 0.000 0.624 124 K N 2.169 122.648 120.400 0.132 0.000 2.295 124 K HA 0.490 4.817 4.320 0.012 0.000 0.270 124 K C -0.322 176.402 176.600 0.206 0.000 1.011 124 K CA 0.560 56.962 56.287 0.193 0.000 0.953 124 K CB 0.484 33.049 32.500 0.108 0.000 0.956 124 K HN 0.615 nan 8.250 nan 0.000 0.477 125 M N 2.768 122.535 119.600 0.280 0.000 2.531 125 M HA 0.477 4.964 4.480 0.012 0.000 0.286 125 M C -0.916 175.435 176.300 0.085 0.000 1.232 125 M CA -0.751 54.631 55.300 0.138 0.000 0.877 125 M CB 2.001 34.670 32.600 0.114 0.000 1.726 125 M HN 0.367 nan 8.290 nan 0.000 0.463 126 I N 1.438 121.974 120.570 -0.056 0.000 2.447 126 I HA 0.384 4.561 4.170 0.012 0.000 0.287 126 I C -1.682 174.286 176.117 -0.248 0.000 1.023 126 I CA -0.673 60.524 61.300 -0.171 0.000 1.083 126 I CB 1.823 39.724 38.000 -0.166 0.000 1.245 126 I HN 0.584 nan 8.210 nan 0.000 0.434 127 Y N 7.403 127.442 120.300 -0.436 0.000 2.352 127 Y HA 0.693 5.250 4.550 0.012 0.000 0.339 127 Y C -1.414 174.090 175.900 -0.660 0.000 0.992 127 Y CA -0.832 56.887 58.100 -0.634 0.000 1.100 127 Y CB 1.610 39.639 38.460 -0.717 0.000 1.192 127 Y HN 0.491 nan 8.280 nan 0.000 0.458 128 L N 7.371 127.920 121.223 -1.125 0.000 2.365 128 L HA 0.769 5.116 4.340 0.012 0.000 0.273 128 L C -0.985 175.337 176.870 -0.912 0.000 1.000 128 L CA -0.503 53.831 54.840 -0.842 0.000 0.819 128 L CB 1.114 42.896 42.059 -0.462 0.000 1.284 128 L HN 0.911 nan 8.230 nan 0.000 0.418 129 C N 2.957 121.892 119.300 -0.608 0.000 2.973 129 C HA 0.944 5.411 4.460 0.012 0.000 0.329 129 C C -0.488 174.608 174.990 0.177 0.000 1.327 129 C CA -1.000 57.889 59.018 -0.215 0.000 1.632 129 C CB 1.946 29.616 27.740 -0.117 0.000 2.098 129 C HN 1.093 nan 8.230 nan 0.000 0.469 130 R N 1.336 122.099 120.500 0.438 0.000 2.707 130 R HA 0.418 4.765 4.340 0.012 0.000 0.272 130 R C -0.816 175.805 176.300 0.535 0.000 1.011 130 R CA -0.301 56.071 56.100 0.453 0.000 0.893 130 R CB 1.425 31.793 30.300 0.113 0.000 1.233 130 R HN 1.058 nan 8.270 nan 0.000 0.464 131 N N 2.433 121.334 118.700 0.335 0.000 2.412 131 N HA -0.069 4.678 4.740 0.012 0.000 0.254 131 N C 0.623 176.016 175.510 -0.195 0.000 1.232 131 N CA 0.697 53.732 53.050 -0.025 0.000 0.880 131 N CB 1.568 39.993 38.487 -0.104 0.000 1.076 131 N HN 0.695 nan 8.380 nan 0.000 0.458 132 A N 4.078 126.585 122.820 -0.522 0.000 1.927 132 A HA -0.241 4.086 4.320 0.012 0.000 0.220 132 A C 2.177 179.470 177.584 -0.485 0.000 1.185 132 A CA 1.573 53.126 52.037 -0.807 0.000 0.639 132 A CB -0.506 17.891 19.000 -1.005 0.000 0.820 132 A HN 0.868 nan 8.150 nan 0.000 0.451 133 K N -0.965 119.145 120.400 -0.484 0.000 2.097 133 K HA -0.134 4.194 4.320 0.012 0.000 0.205 133 K C 1.341 177.835 176.600 -0.177 0.000 1.050 133 K CA 1.370 57.304 56.287 -0.589 0.000 0.938 133 K CB -0.205 31.646 32.500 -1.081 0.000 0.718 133 K HN 0.399 nan 8.250 nan 0.000 0.442 134 D N 0.266 120.604 120.400 -0.104 0.000 2.224 134 D HA -0.078 4.570 4.640 0.012 0.000 0.205 134 D C 1.831 178.120 176.300 -0.018 0.000 0.965 134 D CA 0.554 54.567 54.000 0.021 0.000 0.852 134 D CB 0.106 40.930 40.800 0.039 0.000 0.947 134 D HN -0.094 nan 8.370 nan 0.000 0.494 135 V N 1.178 121.053 119.914 -0.065 0.000 2.358 135 V HA -0.188 3.939 4.120 0.012 0.000 0.246 135 V C 2.501 178.661 176.094 0.110 0.000 1.047 135 V CA 1.646 63.961 62.300 0.025 0.000 1.035 135 V CB -0.629 31.249 31.823 0.091 0.000 0.658 135 V HN 0.164 nan 8.190 nan 0.000 0.452 136 A N -0.213 122.538 122.820 -0.115 0.000 1.940 136 A HA -0.170 4.157 4.320 0.012 0.000 0.219 136 A C 2.384 180.154 177.584 0.310 0.000 1.176 136 A CA 2.152 54.132 52.037 -0.095 0.000 0.631 136 A CB -0.639 18.022 19.000 -0.564 0.000 0.814 136 A HN 0.344 nan 8.150 nan 0.000 0.446 137 V N -0.796 119.263 119.914 0.242 0.000 2.307 137 V HA -0.191 3.937 4.120 0.012 0.000 0.245 137 V C 2.781 179.014 176.094 0.232 0.000 1.045 137 V CA 2.275 64.664 62.300 0.148 0.000 1.024 137 V CB -0.747 31.023 31.823 -0.088 0.000 0.651 137 V HN 0.632 nan 8.190 nan 0.000 0.449 138 S N -1.460 114.351 115.700 0.186 0.000 2.382 138 S HA -0.203 4.274 4.470 0.012 0.000 0.228 138 S C 2.031 176.793 174.600 0.270 0.000 1.027 138 S CA 1.377 59.679 58.200 0.170 0.000 0.991 138 S CB -0.376 62.831 63.200 0.010 0.000 0.823 138 S HN 0.614 nan 8.310 nan 0.000 0.469 139 Y N 0.847 121.256 120.300 0.182 0.000 2.293 139 Y HA -0.051 4.506 4.550 0.013 0.000 0.291 139 Y C 2.032 177.942 175.900 0.016 0.000 1.137 139 Y CA 0.777 59.020 58.100 0.238 0.000 1.202 139 Y CB -1.215 37.548 38.460 0.504 0.000 0.990 139 Y HN 0.523 nan 8.280 nan 0.000 0.537 140 Y N -0.653 119.511 120.300 -0.226 0.000 2.145 140 Y HA -0.320 4.237 4.550 0.012 0.000 0.286 140 Y C 1.929 177.583 175.900 -0.410 0.000 1.145 140 Y CA 2.043 59.675 58.100 -0.780 0.000 1.148 140 Y CB -1.042 37.106 38.460 -0.520 0.000 0.981 140 Y HN 0.062 nan 8.280 nan 0.000 0.507 141 Y N -1.403 118.791 120.300 -0.177 0.000 2.373 141 Y HA -0.165 4.392 4.550 0.012 0.000 0.293 141 Y C 2.258 178.113 175.900 -0.075 0.000 1.129 141 Y CA 1.514 59.489 58.100 -0.207 0.000 1.226 141 Y CB -0.862 37.571 38.460 -0.045 0.000 1.000 141 Y HN 0.278 nan 8.280 nan 0.000 0.549 142 F N -0.232 119.749 119.950 0.052 0.000 2.134 142 F HA -0.196 4.339 4.527 0.013 0.000 0.299 142 F C 1.819 177.678 175.800 0.099 0.000 1.097 142 F CA 1.215 59.276 58.000 0.102 0.000 1.264 142 F CB -0.531 38.602 39.000 0.221 0.000 1.001 142 F HN -0.047 nan 8.300 nan 0.000 0.479 143 L N -0.050 121.206 121.223 0.055 0.000 2.131 143 L HA -0.191 4.156 4.340 0.012 0.000 0.210 143 L C 2.251 179.054 176.870 -0.113 0.000 1.092 143 L CA 1.404 56.248 54.840 0.006 0.000 0.759 143 L CB -0.805 41.228 42.059 -0.044 0.000 0.903 143 L HN 0.181 nan 8.230 nan 0.000 0.435 144 L N -1.858 119.229 121.223 -0.226 0.000 2.109 144 L HA -0.199 4.148 4.340 0.012 0.000 0.207 144 L C 2.493 179.286 176.870 -0.127 0.000 1.086 144 L CA 1.144 55.865 54.840 -0.198 0.000 0.760 144 L CB -0.459 41.441 42.059 -0.267 0.000 0.910 144 L HN 0.347 nan 8.230 nan 0.000 0.437 145 M N -0.163 119.358 119.600 -0.132 0.000 2.175 145 M HA -0.077 4.411 4.480 0.012 0.000 0.264 145 M C 0.602 176.776 176.300 -0.211 0.000 1.063 145 M CA 1.211 56.436 55.300 -0.125 0.000 1.119 145 M CB 0.339 32.896 32.600 -0.073 0.000 1.377 145 M HN -0.043 nan 8.290 nan 0.000 0.415 146 I N 2.211 122.564 120.570 -0.362 0.000 2.421 146 I HA -0.029 4.148 4.170 0.012 0.000 0.291 146 I C 1.825 177.782 176.117 -0.265 0.000 1.089 146 I CA 0.262 61.301 61.300 -0.434 0.000 1.354 146 I CB 0.086 37.603 38.000 -0.806 0.000 1.413 146 I HN 0.394 nan 8.210 nan 0.000 0.513 147 T N 1.872 116.305 114.554 -0.202 0.000 2.759 147 T HA -0.171 4.186 4.350 0.012 0.000 0.269 147 T C 1.505 176.145 174.700 -0.100 0.000 1.042 147 T CA 1.567 63.594 62.100 -0.121 0.000 1.140 147 T CB -0.288 68.525 68.868 -0.093 0.000 0.864 147 T HN 0.615 nan 8.240 nan 0.000 0.455 148 S N -0.390 115.219 115.700 -0.152 0.000 2.603 148 S HA 0.171 4.649 4.470 0.012 0.000 0.220 148 S C -0.246 174.406 174.600 0.087 0.000 0.967 148 S CA -0.738 57.415 58.200 -0.079 0.000 0.920 148 S CB -0.518 62.613 63.200 -0.115 0.000 0.773 148 S HN 0.467 nan 8.310 nan 0.000 0.529 149 Y N 2.541 122.782 120.300 -0.099 0.000 2.331 149 Y HA 0.536 5.093 4.550 0.012 0.000 0.338 149 Y C -2.699 173.199 175.900 -0.003 0.000 0.992 149 Y CA -3.889 54.183 58.100 -0.046 0.000 1.121 149 Y CB 0.476 38.961 38.460 0.042 0.000 1.184 149 Y HN 0.067 nan 8.280 nan 0.000 0.469 150 P HA -0.002 nan 4.420 nan 0.000 0.263 150 P C -0.403 176.978 177.300 0.136 0.000 1.195 150 P CA 0.290 63.474 63.100 0.141 0.000 0.762 150 P CB 0.286 32.089 31.700 0.170 0.000 0.799 151 N N 4.435 123.170 118.700 0.059 0.000 2.468 151 N HA 0.104 4.851 4.740 0.012 0.000 0.265 151 N C -2.006 173.518 175.510 0.023 0.000 1.199 151 N CA -1.082 51.971 53.050 0.004 0.000 0.928 151 N CB -0.059 38.411 38.487 -0.028 0.000 1.059 151 N HN 0.340 nan 8.380 nan 0.000 0.467 152 P HA -0.015 nan 4.420 nan 0.000 0.267 152 P C 0.588 177.941 177.300 0.087 0.000 1.200 152 P CA -0.248 62.902 63.100 0.083 0.000 0.772 152 P CB 0.808 32.623 31.700 0.192 0.000 0.855 153 K N 0.501 120.936 120.400 0.059 0.000 2.147 153 K HA -0.023 4.304 4.320 0.012 0.000 0.205 153 K C 0.633 177.274 176.600 0.070 0.000 1.049 153 K CA 1.339 57.654 56.287 0.046 0.000 0.936 153 K CB 0.012 32.522 32.500 0.016 0.000 0.722 153 K HN 0.755 nan 8.250 nan 0.000 0.446 154 S N -2.617 113.139 115.700 0.094 0.000 2.615 154 S HA 0.141 4.619 4.470 0.012 0.000 0.268 154 S C 0.236 174.867 174.600 0.051 0.000 1.146 154 S CA -0.886 57.363 58.200 0.082 0.000 0.818 154 S CB 0.094 63.309 63.200 0.024 0.000 1.111 154 S HN 0.029 nan 8.310 nan 0.000 0.465 155 F N 2.223 121.988 119.950 -0.308 0.000 2.134 155 F HA 0.010 4.544 4.527 0.012 0.000 0.299 155 F C 2.449 178.070 175.800 -0.298 0.000 1.097 155 F CA 2.430 60.073 58.000 -0.596 0.000 1.264 155 F CB -0.793 37.748 39.000 -0.764 0.000 1.001 155 F HN 0.637 nan 8.300 nan 0.000 0.479 156 S N -0.123 115.411 115.700 -0.276 0.000 2.370 156 S HA -0.246 4.232 4.470 0.012 0.000 0.226 156 S C 1.857 176.307 174.600 -0.250 0.000 1.033 156 S CA 1.518 59.529 58.200 -0.314 0.000 1.011 156 S CB -0.409 62.707 63.200 -0.140 0.000 0.852 156 S HN 0.446 nan 8.310 nan 0.000 0.457 157 E N 0.333 120.450 120.200 -0.137 0.000 2.085 157 E HA -0.125 4.232 4.350 0.012 0.000 0.194 157 E C 1.663 178.203 176.600 -0.100 0.000 0.994 157 E CA 1.012 57.357 56.400 -0.093 0.000 0.801 157 E CB -0.232 29.445 29.700 -0.038 0.000 0.743 157 E HN 0.509 nan 8.360 nan 0.000 0.453 158 F N -0.070 119.742 119.950 -0.231 0.000 2.134 158 F HA -0.174 4.359 4.527 0.012 0.000 0.299 158 F C 1.926 177.587 175.800 -0.231 0.000 1.097 158 F CA 1.015 58.896 58.000 -0.199 0.000 1.264 158 F CB -0.308 38.625 39.000 -0.113 0.000 1.001 158 F HN -0.117 nan 8.300 nan 0.000 0.479 159 V N 0.463 120.096 119.914 -0.469 0.000 2.407 159 V HA -0.241 3.886 4.120 0.012 0.000 0.248 159 V C 2.407 178.385 176.094 -0.193 0.000 1.055 159 V CA 1.951 63.982 62.300 -0.449 0.000 1.049 159 V CB -0.637 30.791 31.823 -0.658 0.000 0.662 159 V HN 0.272 nan 8.190 nan 0.000 0.455 160 E N 0.292 120.376 120.200 -0.193 0.000 2.085 160 E HA -0.197 4.161 4.350 0.012 0.000 0.194 160 E C 2.270 178.800 176.600 -0.116 0.000 0.994 160 E CA 1.110 57.437 56.400 -0.123 0.000 0.801 160 E CB -0.235 29.398 29.700 -0.112 0.000 0.743 160 E HN 0.567 nan 8.360 nan 0.000 0.453 161 K N -0.156 120.134 120.400 -0.182 0.000 2.097 161 K HA -0.089 4.238 4.320 0.012 0.000 0.205 161 K C 2.141 178.661 176.600 -0.133 0.000 1.050 161 K CA 0.547 56.728 56.287 -0.177 0.000 0.938 161 K CB -0.343 31.991 32.500 -0.277 0.000 0.718 161 K HN 0.080 nan 8.250 nan 0.000 0.442 162 F N 2.011 121.737 119.950 -0.373 0.000 2.126 162 F HA -0.168 4.366 4.527 0.012 0.000 0.299 162 F C 2.229 178.064 175.800 0.059 0.000 1.096 162 F CA 1.476 59.352 58.000 -0.206 0.000 1.255 162 F CB -0.124 38.718 39.000 -0.264 0.000 0.997 162 F HN -0.084 nan 8.300 nan 0.000 0.479 163 M N -0.641 119.128 119.600 0.282 0.000 2.279 163 M HA -0.227 4.261 4.480 0.012 0.000 0.264 163 M C 1.882 178.214 176.300 0.054 0.000 1.062 163 M CA 1.524 56.895 55.300 0.118 0.000 1.099 163 M CB -0.439 31.970 32.600 -0.319 0.000 1.394 163 M HN 0.238 nan 8.290 nan 0.000 0.426 164 Q N -0.470 119.343 119.800 0.021 0.000 2.424 164 Q HA 0.081 4.429 4.340 0.012 0.000 0.204 164 Q C 1.081 177.123 176.000 0.071 0.000 0.933 164 Q CA 0.496 56.319 55.803 0.033 0.000 0.929 164 Q CB 0.431 29.173 28.738 0.005 0.000 1.037 164 Q HN 0.725 nan 8.270 nan 0.000 0.511 165 G N 0.995 109.833 108.800 0.063 0.000 2.143 165 G HA2 -0.231 3.736 3.960 0.012 0.000 0.248 165 G HA3 -0.231 3.736 3.960 0.012 0.000 0.248 165 G C 0.237 175.169 174.900 0.053 0.000 0.991 165 G CA -0.031 45.107 45.100 0.063 0.000 0.689 165 G HN 0.216 nan 8.290 nan 0.000 0.522 166 Q N -0.001 119.816 119.800 0.028 0.000 2.579 166 Q HA 0.437 4.784 4.340 0.012 0.000 0.344 166 Q C 0.618 176.634 176.000 0.025 0.000 0.997 166 Q CA 0.521 56.369 55.803 0.075 0.000 0.991 166 Q CB 0.443 29.259 28.738 0.130 0.000 1.279 166 Q HN 1.167 nan 8.270 nan 0.000 0.420 167 V N -3.367 116.516 119.914 -0.052 0.000 3.102 167 V HA 0.724 4.851 4.120 0.012 0.000 0.312 167 V C -2.816 173.165 176.094 -0.189 0.000 1.135 167 V CA -3.161 59.041 62.300 -0.163 0.000 1.022 167 V CB 1.860 33.575 31.823 -0.179 0.000 1.056 167 V HN -0.044 nan 8.190 nan 0.000 0.436 168 P HA 0.214 nan 4.420 nan 0.000 0.262 168 P C -0.832 176.564 177.300 0.159 0.000 1.182 168 P CA 1.023 63.981 63.100 -0.236 0.000 0.761 168 P CB -0.300 31.263 31.700 -0.228 0.000 0.795 169 Y N 0.968 121.324 120.300 0.094 0.000 4.943 169 Y HA -0.228 4.330 4.550 0.013 0.000 0.258 169 Y C 1.460 177.510 175.900 0.250 0.000 0.930 169 Y CA 1.463 59.660 58.100 0.161 0.000 1.902 169 Y CB -2.081 36.385 38.460 0.009 0.000 1.386 169 Y HN 0.874 nan 8.280 nan 0.000 0.558 170 G N 0.088 109.061 108.800 0.289 0.000 2.562 170 G HA2 -0.239 3.728 3.960 0.012 0.000 0.250 170 G HA3 -0.239 3.728 3.960 0.012 0.000 0.250 170 G C 0.044 175.130 174.900 0.311 0.000 1.269 170 G CA -0.056 45.206 45.100 0.271 0.000 0.919 170 G HN 1.237 nan 8.290 nan 0.000 0.574 171 S N -0.141 115.707 115.700 0.247 0.000 2.515 171 S HA 0.198 4.675 4.470 0.012 0.000 0.285 171 S C 1.042 175.707 174.600 0.108 0.000 1.265 171 S CA 0.991 59.306 58.200 0.191 0.000 1.079 171 S CB -0.021 63.328 63.200 0.249 0.000 0.877 171 S HN 1.122 nan 8.310 nan 0.000 0.493 172 W N 6.268 127.243 121.300 -0.542 0.000 2.363 172 W HA -0.170 4.496 4.660 0.011 0.000 0.296 172 W C 0.900 177.150 176.519 -0.450 0.000 1.212 172 W CA 1.395 58.171 57.345 -0.950 0.000 1.260 172 W CB -0.396 28.303 29.460 -1.269 0.000 1.131 172 W HN 0.974 nan 8.180 nan 0.000 0.530 173 Y N 0.752 121.168 120.300 0.193 0.000 2.145 173 Y HA -0.252 4.305 4.550 0.012 0.000 0.286 173 Y C 2.375 178.248 175.900 -0.046 0.000 1.145 173 Y CA 1.824 59.963 58.100 0.064 0.000 1.148 173 Y CB -1.343 37.167 38.460 0.083 0.000 0.981 173 Y HN -0.112 nan 8.280 nan 0.000 0.507 174 D N -1.433 119.075 120.400 0.180 0.000 2.144 174 D HA -0.174 4.473 4.640 0.012 0.000 0.200 174 D C 2.089 178.460 176.300 0.119 0.000 0.978 174 D CA 1.281 55.357 54.000 0.127 0.000 0.833 174 D CB -0.485 40.402 40.800 0.145 0.000 0.961 174 D HN 0.419 nan 8.370 nan 0.000 0.470 175 H N 0.504 119.603 119.070 0.048 0.000 2.293 175 H HA -0.060 4.503 4.556 0.012 0.000 0.300 175 H C 2.093 177.488 175.328 0.111 0.000 1.082 175 H CA 1.110 57.250 56.048 0.154 0.000 1.308 175 H CB -0.021 29.883 29.762 0.237 0.000 1.375 175 H HN -0.047 nan 8.280 nan 0.000 0.495 176 V N 1.288 121.217 119.914 0.024 0.000 2.307 176 V HA -0.217 3.910 4.120 0.012 0.000 0.245 176 V C 2.556 178.724 176.094 0.124 0.000 1.045 176 V CA 1.761 64.074 62.300 0.022 0.000 1.024 176 V CB -0.348 31.238 31.823 -0.395 0.000 0.651 176 V HN 0.342 nan 8.190 nan 0.000 0.449 177 K N 0.159 120.592 120.400 0.055 0.000 2.057 177 K HA -0.149 4.178 4.320 0.012 0.000 0.207 177 K C 2.286 178.954 176.600 0.113 0.000 1.049 177 K CA 1.536 57.887 56.287 0.107 0.000 0.931 177 K CB -0.392 32.145 32.500 0.061 0.000 0.714 177 K HN 0.481 nan 8.250 nan 0.000 0.440 178 A N 0.290 123.126 122.820 0.026 0.000 1.898 178 A HA -0.148 4.179 4.320 0.012 0.000 0.216 178 A C 1.808 179.312 177.584 -0.133 0.000 1.181 178 A CA 1.012 52.994 52.037 -0.092 0.000 0.620 178 A CB -0.815 18.075 19.000 -0.184 0.000 0.819 178 A HN 0.443 nan 8.150 nan 0.000 0.442 179 W N -1.055 120.144 121.300 -0.168 0.000 2.467 179 W HA -0.080 4.588 4.660 0.013 0.000 0.275 179 W C 2.211 178.731 176.519 0.001 0.000 1.239 179 W CA 0.606 57.784 57.345 -0.278 0.000 1.266 179 W CB -0.176 28.659 29.460 -1.043 0.000 1.112 179 W HN 0.610 nan 8.180 nan 0.000 0.576 180 W N 1.439 122.821 121.300 0.137 0.000 2.381 180 W HA -0.193 4.473 4.660 0.011 0.000 0.301 180 W C 1.938 178.408 176.519 -0.081 0.000 1.205 180 W CA 1.534 58.844 57.345 -0.058 0.000 1.285 180 W CB -0.334 29.005 29.460 -0.202 0.000 1.133 180 W HN -0.146 nan 8.180 nan 0.000 0.521 181 E N 0.908 121.054 120.200 -0.091 0.000 2.077 181 E HA -0.209 4.149 4.350 0.012 0.000 0.193 181 E C 2.007 178.475 176.600 -0.221 0.000 0.989 181 E CA 1.103 57.367 56.400 -0.227 0.000 0.800 181 E CB -0.153 29.467 29.700 -0.134 0.000 0.746 181 E HN 0.121 nan 8.360 nan 0.000 0.452 182 K N 0.528 120.844 120.400 -0.139 0.000 2.209 182 K HA -0.069 4.259 4.320 0.012 0.000 0.204 182 K C 2.056 178.661 176.600 0.008 0.000 1.048 182 K CA 1.080 57.312 56.287 -0.092 0.000 0.940 182 K CB -0.416 32.043 32.500 -0.068 0.000 0.729 182 K HN 0.128 nan 8.250 nan 0.000 0.451 183 S N 0.441 116.142 115.700 0.001 0.000 2.595 183 S HA -0.007 4.470 4.470 0.012 0.000 0.235 183 S C 1.504 176.016 174.600 -0.146 0.000 0.974 183 S CA 0.524 58.725 58.200 0.003 0.000 0.942 183 S CB -0.044 63.196 63.200 0.067 0.000 0.766 183 S HN 0.200 nan 8.310 nan 0.000 0.536 184 K N 1.374 121.651 120.400 -0.205 0.000 2.211 184 K HA 0.032 4.359 4.320 0.012 0.000 0.203 184 K C 0.814 177.368 176.600 -0.077 0.000 1.050 184 K CA 0.483 56.653 56.287 -0.194 0.000 0.945 184 K CB -0.202 32.182 32.500 -0.193 0.000 0.732 184 K HN 0.384 nan 8.250 nan 0.000 0.451 185 N N 0.663 119.353 118.700 -0.016 0.000 2.513 185 N HA -0.053 4.694 4.740 0.012 0.000 0.268 185 N C 0.618 176.181 175.510 0.088 0.000 1.180 185 N CA 0.230 53.309 53.050 0.049 0.000 0.948 185 N CB 1.289 39.838 38.487 0.103 0.000 1.083 185 N HN 0.043 nan 8.380 nan 0.000 0.455 186 S N 3.497 119.253 115.700 0.093 0.000 2.474 186 S HA -0.033 4.444 4.470 0.012 0.000 0.235 186 S C 1.275 176.015 174.600 0.233 0.000 0.997 186 S CA 0.701 58.980 58.200 0.132 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 0.355 120.992 120.500 0.229 0.000 2.334 187 R HA 0.322 4.669 4.340 0.012 0.000 0.220 187 R C -0.813 175.730 176.300 0.405 0.000 0.917 187 R CA 0.020 56.303 56.100 0.306 0.000 1.073 187 R CB 0.542 30.959 30.300 0.194 0.000 1.056 187 R HN 0.253 nan 8.270 nan 0.000 0.506 188 V N 2.125 122.226 119.914 0.313 0.000 2.349 188 V HA 0.189 4.317 4.120 0.012 0.000 0.284 188 V C -0.828 175.338 176.094 0.120 0.000 1.014 188 V CA -0.890 61.565 62.300 0.258 0.000 0.826 188 V CB 1.520 33.529 31.823 0.310 0.000 1.009 188 V HN 0.048 nan 8.190 nan 0.000 0.431 189 L N 5.368 126.519 121.223 -0.121 0.000 2.305 189 L HA 0.567 4.915 4.340 0.012 0.000 0.281 189 L C -0.812 176.034 176.870 -0.039 0.000 1.085 189 L CA 0.209 54.892 54.840 -0.262 0.000 0.813 189 L CB 0.870 42.394 42.059 -0.891 0.000 1.157 189 L HN 0.510 nan 8.230 nan 0.000 0.436 190 F N 6.191 126.104 119.950 -0.062 0.000 2.427 190 F HA 0.670 5.203 4.527 0.011 0.000 0.346 190 F C -0.324 175.432 175.800 -0.074 0.000 1.120 190 F CA -0.423 57.581 58.000 0.007 0.000 1.033 190 F CB 1.150 40.246 39.000 0.160 0.000 1.126 190 F HN 0.456 nan 8.300 nan 0.000 0.462 191 M N 4.788 124.216 119.600 -0.286 0.000 2.631 191 M HA 0.489 4.976 4.480 0.012 0.000 0.288 191 M C -1.674 174.367 176.300 -0.433 0.000 1.260 191 M CA -0.670 54.520 55.300 -0.184 0.000 0.842 191 M CB 2.658 35.164 32.600 -0.157 0.000 1.743 191 M HN 0.346 nan 8.290 nan 0.000 0.461 192 F N -0.378 119.553 119.950 -0.032 0.000 2.532 192 F HA 0.321 4.855 4.527 0.012 0.000 0.321 192 F C 0.440 176.273 175.800 0.054 0.000 1.089 192 F CA -0.717 57.301 58.000 0.030 0.000 0.926 192 F CB 0.937 39.983 39.000 0.077 0.000 1.168 192 F HN 0.561 nan 8.300 nan 0.000 0.459 193 Y N 1.523 121.931 120.300 0.180 0.000 2.165 193 Y HA -0.215 4.344 4.550 0.015 0.000 0.286 193 Y C 1.832 177.847 175.900 0.191 0.000 1.155 193 Y CA 2.092 60.278 58.100 0.142 0.000 1.164 193 Y CB 0.074 38.655 38.460 0.201 0.000 0.978 193 Y HN 0.661 nan 8.280 nan 0.000 0.513 194 E N 0.186 120.612 120.200 0.377 0.000 2.204 194 E HA -0.164 4.193 4.350 0.012 0.000 0.195 194 E C 1.616 178.277 176.600 0.102 0.000 0.990 194 E CA 1.381 57.921 56.400 0.234 0.000 0.821 194 E CB -0.198 29.676 29.700 0.290 0.000 0.750 194 E HN 0.535 nan 8.360 nan 0.000 0.477 195 D N -0.453 120.008 120.400 0.103 0.000 2.194 195 D HA -0.035 4.613 4.640 0.012 0.000 0.204 195 D C 1.691 177.975 176.300 -0.026 0.000 0.964 195 D CA 0.790 54.816 54.000 0.043 0.000 0.846 195 D CB -0.057 40.793 40.800 0.082 0.000 0.962 195 D HN 0.224 nan 8.370 nan 0.000 0.490 196 M N 0.160 119.683 119.600 -0.128 0.000 2.229 196 M HA -0.087 4.400 4.480 0.012 0.000 0.264 196 M C 1.904 178.166 176.300 -0.063 0.000 1.063 196 M CA 0.933 56.064 55.300 -0.283 0.000 1.114 196 M CB 0.150 32.252 32.600 -0.829 0.000 1.387 196 M HN -0.173 nan 8.290 nan 0.000 0.420 197 K N 0.458 120.853 120.400 -0.009 0.000 2.031 197 K HA -0.071 4.257 4.320 0.012 0.000 0.205 197 K C 1.689 178.329 176.600 0.068 0.000 1.049 197 K CA 1.219 57.562 56.287 0.093 0.000 0.939 197 K CB -0.252 32.252 32.500 0.006 0.000 0.717 197 K HN 0.429 nan 8.250 nan 0.000 0.438 198 E N 0.127 120.352 120.200 0.042 0.000 2.385 198 E HA -0.062 4.295 4.350 0.012 0.000 0.194 198 E C -0.053 176.566 176.600 0.033 0.000 1.013 198 E CA 0.487 56.910 56.400 0.038 0.000 0.866 198 E CB 0.309 30.030 29.700 0.035 0.000 0.832 198 E HN 0.118 nan 8.360 nan 0.000 0.500 199 D N 0.109 120.526 120.400 0.027 0.000 3.118 199 D HA 0.082 4.729 4.640 0.012 0.000 0.286 199 D C 0.464 176.773 176.300 0.016 0.000 1.255 199 D CA -0.238 53.776 54.000 0.023 0.000 0.748 199 D CB -0.022 40.788 40.800 0.018 0.000 1.332 199 D HN -0.111 nan 8.370 nan 0.000 0.575 200 I N 1.346 121.936 120.570 0.033 0.000 2.208 200 I HA -0.131 4.047 4.170 0.012 0.000 0.245 200 I C 2.259 178.388 176.117 0.021 0.000 1.097 200 I CA 1.569 62.885 61.300 0.027 0.000 1.363 200 I CB -0.062 37.998 38.000 0.101 0.000 1.051 200 I HN 0.243 nan 8.210 nan 0.000 0.413 201 R N 0.166 120.687 120.500 0.034 0.000 2.091 201 R HA -0.221 4.126 4.340 0.012 0.000 0.238 201 R C 2.626 178.940 176.300 0.024 0.000 1.136 201 R CA 1.760 57.880 56.100 0.033 0.000 0.959 201 R CB -0.389 29.932 30.300 0.035 0.000 0.856 201 R HN 0.345 nan 8.270 nan 0.000 0.437 202 R N 0.168 120.680 120.500 0.020 0.000 2.075 202 R HA -0.115 4.232 4.340 0.012 0.000 0.232 202 R C 1.654 177.961 176.300 0.013 0.000 1.126 202 R CA 1.588 57.699 56.100 0.020 0.000 0.963 202 R CB -0.026 30.286 30.300 0.021 0.000 0.858 202 R HN 0.231 nan 8.270 nan 0.000 0.435 203 E N 0.268 120.464 120.200 -0.006 0.000 2.110 203 E HA -0.123 4.234 4.350 0.012 0.000 0.193 203 E C 2.078 178.661 176.600 -0.029 0.000 0.988 203 E CA 0.988 57.370 56.400 -0.030 0.000 0.804 203 E CB -0.191 29.458 29.700 -0.085 0.000 0.745 203 E HN 0.208 nan 8.360 nan 0.000 0.458 204 V N 0.918 120.822 119.914 -0.017 0.000 2.358 204 V HA -0.181 3.947 4.120 0.012 0.000 0.246 204 V C 2.530 178.641 176.094 0.027 0.000 1.047 204 V CA 1.114 63.416 62.300 0.004 0.000 1.035 204 V CB -0.412 31.425 31.823 0.022 0.000 0.658 204 V HN 0.059 nan 8.190 nan 0.000 0.452 205 V N 0.214 120.146 119.914 0.030 0.000 2.407 205 V HA -0.291 3.836 4.120 0.012 0.000 0.248 205 V C 2.436 178.560 176.094 0.051 0.000 1.055 205 V CA 2.341 64.664 62.300 0.039 0.000 1.049 205 V CB -0.689 31.155 31.823 0.035 0.000 0.662 205 V HN 0.584 nan 8.190 nan 0.000 0.455 206 K N -0.067 120.361 120.400 0.046 0.000 2.057 206 K HA -0.160 4.167 4.320 0.012 0.000 0.207 206 K C 2.145 178.801 176.600 0.093 0.000 1.049 206 K CA 1.560 57.885 56.287 0.062 0.000 0.931 206 K CB -0.176 32.348 32.500 0.041 0.000 0.714 206 K HN 0.399 nan 8.250 nan 0.000 0.440 207 L N 0.810 122.075 121.223 0.070 0.000 2.056 207 L HA -0.138 4.209 4.340 0.012 0.000 0.207 207 L C 2.396 179.360 176.870 0.156 0.000 1.078 207 L CA 0.894 55.801 54.840 0.111 0.000 0.749 207 L CB -0.237 41.855 42.059 0.055 0.000 0.901 207 L HN 0.205 nan 8.230 nan 0.000 0.433 208 I N -0.301 120.330 120.570 0.101 0.000 2.226 208 I HA -0.295 3.882 4.170 0.012 0.000 0.245 208 I C 2.382 178.545 176.117 0.077 0.000 1.100 208 I CA 1.427 62.776 61.300 0.080 0.000 1.374 208 I CB -0.239 37.793 38.000 0.053 0.000 1.057 208 I HN 0.311 nan 8.210 nan 0.000 0.413 209 E N 0.202 120.458 120.200 0.092 0.000 2.107 209 E HA -0.225 4.132 4.350 0.012 0.000 0.191 209 E C 2.060 178.726 176.600 0.111 0.000 0.982 209 E CA 1.101 57.551 56.400 0.082 0.000 0.809 209 E CB -0.189 29.561 29.700 0.083 0.000 0.756 209 E HN 0.436 nan 8.360 nan 0.000 0.459 210 F N 1.301 121.264 119.950 0.022 0.000 2.216 210 F HA -0.084 4.450 4.527 0.011 0.000 0.300 210 F C 1.604 177.418 175.800 0.024 0.000 1.085 210 F CA 1.061 59.078 58.000 0.029 0.000 1.326 210 F CB 0.108 39.131 39.000 0.038 0.000 1.027 210 F HN -0.117 nan 8.300 nan 0.000 0.497 211 L N 0.685 121.918 121.223 0.017 0.000 2.645 211 L HA 0.091 4.438 4.340 0.012 0.000 0.234 211 L C 0.113 176.906 176.870 -0.129 0.000 1.165 211 L CA 0.216 55.000 54.840 -0.094 0.000 0.944 211 L CB -0.965 41.122 42.059 0.046 0.000 1.149 211 L HN 0.142 nan 8.230 nan 0.000 0.446 212 E N 0.338 120.474 120.200 -0.107 0.000 2.252 212 E HA -0.232 4.126 4.350 0.012 0.000 0.218 212 E C 0.207 176.764 176.600 -0.071 0.000 1.253 212 E CA 0.338 56.685 56.400 -0.088 0.000 0.705 212 E CB -0.922 28.709 29.700 -0.115 0.000 1.172 212 E HN 0.477 nan 8.360 nan 0.000 0.369 213 R N 0.415 120.889 120.500 -0.044 0.000 2.912 213 R HA 0.399 4.747 4.340 0.012 0.000 0.262 213 R C -0.539 175.752 176.300 -0.016 0.000 1.057 213 R CA -0.935 55.141 56.100 -0.040 0.000 0.981 213 R CB 1.298 31.571 30.300 -0.045 0.000 1.201 213 R HN -0.087 nan 8.270 nan 0.000 0.484 214 K N 3.051 123.442 120.400 -0.015 0.000 2.285 214 K HA 0.259 4.587 4.320 0.012 0.000 0.286 214 K C -2.233 174.370 176.600 0.005 0.000 1.072 214 K CA -1.607 54.677 56.287 -0.004 0.000 0.913 214 K CB 1.060 33.556 32.500 -0.007 0.000 1.067 214 K HN 0.342 nan 8.250 nan 0.000 0.479 215 P HA 0.089 nan 4.420 nan 0.000 0.282 215 P C -1.052 176.258 177.300 0.017 0.000 1.262 215 P CA -0.281 62.831 63.100 0.020 0.000 0.773 215 P CB 1.089 32.805 31.700 0.026 0.000 0.879 216 S N 1.371 117.082 115.700 0.018 0.000 2.632 216 S HA 0.657 5.135 4.470 0.012 0.000 0.289 216 S C 1.187 175.799 174.600 0.020 0.000 1.115 216 S CA -0.263 57.947 58.200 0.016 0.000 0.889 216 S CB 1.632 64.838 63.200 0.011 0.000 1.116 216 S HN 0.347 nan 8.310 nan 0.000 0.486 217 A N 1.300 124.131 122.820 0.018 0.000 1.884 217 A HA -0.027 4.300 4.320 0.012 0.000 0.219 217 A C 2.326 179.924 177.584 0.023 0.000 1.197 217 A CA 2.720 54.769 52.037 0.021 0.000 0.637 217 A CB -2.066 16.945 19.000 0.017 0.000 0.827 217 A HN 1.341 nan 8.150 nan 0.000 0.450 218 E N -0.627 119.585 120.200 0.020 0.000 2.058 218 E HA -0.140 4.218 4.350 0.012 0.000 0.194 218 E C 2.022 178.637 176.600 0.026 0.000 0.997 218 E CA 1.678 58.090 56.400 0.020 0.000 0.801 218 E CB -0.984 28.724 29.700 0.014 0.000 0.746 218 E HN 0.681 nan 8.360 nan 0.000 0.450 219 L N 0.474 121.712 121.223 0.025 0.000 2.012 219 L HA -0.114 4.233 4.340 0.012 0.000 0.210 219 L C 2.668 179.565 176.870 0.044 0.000 1.073 219 L CA 1.974 56.833 54.840 0.032 0.000 0.748 219 L CB -0.502 41.573 42.059 0.026 0.000 0.891 219 L HN 0.251 nan 8.230 nan 0.000 0.431 220 V N -0.154 119.785 119.914 0.042 0.000 2.358 220 V HA -0.256 3.871 4.120 0.012 0.000 0.246 220 V C 2.270 178.399 176.094 0.058 0.000 1.047 220 V CA 1.956 64.286 62.300 0.049 0.000 1.035 220 V CB -0.778 31.070 31.823 0.042 0.000 0.658 220 V HN 0.474 nan 8.190 nan 0.000 0.452 221 D N -0.404 120.026 120.400 0.051 0.000 2.144 221 D HA -0.145 4.502 4.640 0.012 0.000 0.200 221 D C 2.323 178.663 176.300 0.066 0.000 0.978 221 D CA 1.053 55.085 54.000 0.054 0.000 0.833 221 D CB -0.087 40.739 40.800 0.042 0.000 0.961 221 D HN 0.308 nan 8.370 nan 0.000 0.470 222 R N 0.441 120.978 120.500 0.062 0.000 2.073 222 R HA -0.078 4.269 4.340 0.012 0.000 0.234 222 R C 2.525 178.893 176.300 0.114 0.000 1.134 222 R CA 0.882 57.023 56.100 0.069 0.000 0.952 222 R CB -0.219 30.110 30.300 0.048 0.000 0.850 222 R HN 0.122 nan 8.270 nan 0.000 0.433 223 I N 0.340 120.981 120.570 0.119 0.000 2.226 223 I HA -0.302 3.876 4.170 0.012 0.000 0.245 223 I C 2.157 178.374 176.117 0.167 0.000 1.100 223 I CA 1.254 62.648 61.300 0.158 0.000 1.374 223 I CB -0.193 37.883 38.000 0.127 0.000 1.057 223 I HN 0.234 nan 8.210 nan 0.000 0.413 224 I N 0.779 121.429 120.570 0.133 0.000 2.208 224 I HA -0.345 3.832 4.170 0.012 0.000 0.245 224 I C 2.664 178.864 176.117 0.137 0.000 1.097 224 I CA 1.850 63.232 61.300 0.137 0.000 1.363 224 I CB -0.419 37.642 38.000 0.103 0.000 1.051 224 I HN 0.441 nan 8.210 nan 0.000 0.413 225 Q N -0.635 119.240 119.800 0.126 0.000 2.269 225 Q HA -0.184 4.163 4.340 0.012 0.000 0.201 225 Q C 2.093 178.184 176.000 0.151 0.000 0.946 225 Q CA 1.253 57.125 55.803 0.115 0.000 0.877 225 Q CB -0.532 28.261 28.738 0.092 0.000 0.963 225 Q HN 0.570 nan 8.270 nan 0.000 0.472 226 H N 0.816 119.926 119.070 0.065 0.000 2.512 226 H HA 0.021 4.584 4.556 0.011 0.000 0.279 226 H C 0.753 176.123 175.328 0.069 0.000 0.999 226 H CA 1.439 57.521 56.048 0.057 0.000 1.283 226 H CB 0.635 30.434 29.762 0.062 0.000 1.421 226 H HN 0.512 nan 8.280 nan 0.000 0.554 227 T N -0.597 113.982 114.554 0.043 0.000 3.145 227 T HA 0.099 4.457 4.350 0.012 0.000 0.255 227 T C 0.770 175.475 174.700 0.008 0.000 1.039 227 T CA -0.057 62.065 62.100 0.036 0.000 0.928 227 T CB -0.149 68.888 68.868 0.282 0.000 1.029 227 T HN 0.249 nan 8.240 nan 0.000 0.554 228 S N 0.460 116.154 115.700 -0.011 0.000 2.589 228 S HA 0.301 4.778 4.470 0.012 0.000 0.265 228 S C 0.815 175.330 174.600 -0.142 0.000 1.342 228 S CA -0.798 57.373 58.200 -0.049 0.000 1.005 228 S CB 0.236 63.444 63.200 0.013 0.000 0.909 228 S HN 0.242 nan 8.310 nan 0.000 0.555 229 F N 1.344 121.111 119.950 -0.305 0.000 2.171 229 F HA -0.086 4.448 4.527 0.011 0.000 0.300 229 F C 2.618 178.326 175.800 -0.154 0.000 1.090 229 F CA 1.841 59.671 58.000 -0.283 0.000 1.293 229 F CB -0.335 38.509 39.000 -0.260 0.000 1.013 229 F HN 0.570 nan 8.300 nan 0.000 0.486 230 Q N 0.625 120.416 119.800 -0.015 0.000 2.050 230 Q HA -0.182 4.165 4.340 0.012 0.000 0.202 230 Q C 2.247 178.161 176.000 -0.144 0.000 0.980 230 Q CA 1.686 57.444 55.803 -0.076 0.000 0.840 230 Q CB -0.492 28.259 28.738 0.021 0.000 0.898 230 Q HN 0.489 nan 8.270 nan 0.000 0.424 231 E N -0.041 120.096 120.200 -0.104 0.000 2.077 231 E HA -0.129 4.228 4.350 0.012 0.000 0.193 231 E C 2.004 178.514 176.600 -0.151 0.000 0.989 231 E CA 0.962 57.309 56.400 -0.088 0.000 0.800 231 E CB -0.175 29.500 29.700 -0.042 0.000 0.746 231 E HN 0.422 nan 8.360 nan 0.000 0.452 232 M N 0.245 119.707 119.600 -0.229 0.000 2.394 232 M HA -0.076 4.412 4.480 0.012 0.000 0.264 232 M C 2.269 178.423 176.300 -0.244 0.000 1.073 232 M CA 0.843 56.001 55.300 -0.236 0.000 1.111 232 M CB -0.090 32.367 32.600 -0.238 0.000 1.401 232 M HN -0.088 nan 8.290 nan 0.000 0.448 233 K N 0.919 121.103 120.400 -0.361 0.000 2.217 233 K HA -0.078 4.249 4.320 0.012 0.000 0.202 233 K C 0.571 177.065 176.600 -0.175 0.000 1.051 233 K CA 1.096 57.175 56.287 -0.346 0.000 0.952 233 K CB 0.065 32.238 32.500 -0.545 0.000 0.736 233 K HN 0.424 nan 8.250 nan 0.000 0.453 234 N N 0.132 118.747 118.700 -0.140 0.000 2.230 234 N HA 0.001 4.749 4.740 0.012 0.000 0.202 234 N C -0.562 174.912 175.510 -0.061 0.000 1.119 234 N CA -0.195 52.806 53.050 -0.080 0.000 0.851 234 N CB 0.410 38.861 38.487 -0.060 0.000 0.990 234 N HN 0.149 nan 8.380 nan 0.000 0.497 235 N N 1.720 120.375 118.700 -0.075 0.000 2.439 235 N HA 0.140 4.887 4.740 0.012 0.000 0.249 235 N C -1.757 173.707 175.510 -0.076 0.000 1.003 235 N CA -2.106 50.909 53.050 -0.058 0.000 0.942 235 N CB 1.255 39.706 38.487 -0.060 0.000 1.115 235 N HN -0.080 nan 8.380 nan 0.000 0.505 236 P HA -0.144 nan 4.420 nan 0.000 0.221 236 P C 1.074 178.291 177.300 -0.138 0.000 1.145 236 P CA 0.895 63.946 63.100 -0.082 0.000 0.795 236 P CB 0.308 31.969 31.700 -0.064 0.000 0.775 237 S N -0.436 115.172 115.700 -0.153 0.000 2.428 237 S HA -0.060 4.417 4.470 0.012 0.000 0.230 237 S C 1.738 176.159 174.600 -0.298 0.000 1.014 237 S CA 1.848 59.907 58.200 -0.234 0.000 0.957 237 S CB -0.842 62.244 63.200 -0.191 0.000 0.784 237 S HN 0.357 nan 8.310 nan 0.000 0.499 238 T N -0.919 113.507 114.554 -0.213 0.000 2.985 238 T HA 0.159 4.516 4.350 0.012 0.000 0.254 238 T C 1.080 175.712 174.700 -0.114 0.000 1.021 238 T CA 0.282 62.267 62.100 -0.191 0.000 0.957 238 T CB -0.734 68.063 68.868 -0.119 0.000 1.047 238 T HN 0.680 nan 8.240 nan 0.000 0.511 239 N N -0.129 118.517 118.700 -0.090 0.000 2.383 239 N HA -0.011 4.736 4.740 0.012 0.000 0.192 239 N C -0.329 175.226 175.510 0.076 0.000 1.141 239 N CA -0.503 52.562 53.050 0.024 0.000 0.851 239 N CB -0.455 38.034 38.487 0.004 0.000 0.976 239 N HN 0.242 nan 8.380 nan 0.000 0.465 240 Y N 0.117 120.308 120.300 -0.182 0.000 4.409 240 Y HA -0.251 4.305 4.550 0.011 0.000 0.228 240 Y C 1.438 177.331 175.900 -0.012 0.000 1.108 240 Y CA 1.054 59.079 58.100 -0.125 0.000 1.955 240 Y CB -2.611 35.634 38.460 -0.359 0.000 1.615 240 Y HN 0.451 nan 8.280 nan 0.000 0.665 241 T N -4.516 110.068 114.554 0.049 0.000 3.113 241 T HA 0.033 4.390 4.350 0.012 0.000 0.256 241 T C 1.437 176.164 174.700 0.044 0.000 1.131 241 T CA 0.640 62.771 62.100 0.051 0.000 1.074 241 T CB 0.012 68.893 68.868 0.023 0.000 0.944 241 T HN 0.252 nan 8.240 nan 0.000 0.516 242 M N 0.379 120.004 119.600 0.043 0.000 2.563 242 M HA 0.445 4.932 4.480 0.012 0.000 0.231 242 M C 0.251 176.670 176.300 0.199 0.000 1.136 242 M CA 0.173 55.517 55.300 0.074 0.000 1.026 242 M CB -0.679 31.907 32.600 -0.022 0.000 1.597 242 M HN 0.369 nan 8.290 nan 0.000 0.495 243 M N 1.499 121.198 119.600 0.166 0.000 2.181 243 M HA 0.475 4.962 4.480 0.012 0.000 0.323 243 M C -2.369 173.965 176.300 0.057 0.000 1.004 243 M CA -1.883 53.475 55.300 0.096 0.000 0.941 243 M CB 1.305 33.956 32.600 0.085 0.000 1.579 243 M HN -0.248 nan 8.290 nan 0.000 0.427 244 P HA -0.073 nan 4.420 nan 0.000 0.263 244 P C -0.094 177.211 177.300 0.009 0.000 1.168 244 P CA 0.427 63.536 63.100 0.014 0.000 0.759 244 P CB 0.409 32.109 31.700 0.000 0.000 0.782 245 E N 1.532 121.738 120.200 0.010 0.000 2.338 245 E HA -0.185 4.173 4.350 0.012 0.000 0.197 245 E C 0.967 177.560 176.600 -0.012 0.000 1.007 245 E CA 0.811 57.214 56.400 0.005 0.000 0.849 245 E CB 0.184 29.889 29.700 0.008 0.000 0.774 245 E HN 0.513 nan 8.360 nan 0.000 0.506 246 E N -0.401 119.790 120.200 -0.015 0.000 2.268 246 E HA -0.141 4.216 4.350 0.012 0.000 0.195 246 E C 1.827 178.401 176.600 -0.043 0.000 0.995 246 E CA 1.077 57.462 56.400 -0.025 0.000 0.836 246 E CB 0.158 29.846 29.700 -0.020 0.000 0.763 246 E HN 0.318 nan 8.360 nan 0.000 0.491 247 M N -1.203 118.369 119.600 -0.047 0.000 2.718 247 M HA 0.242 4.729 4.480 0.012 0.000 0.259 247 M C 0.904 177.146 176.300 -0.097 0.000 1.240 247 M CA 0.474 55.728 55.300 -0.076 0.000 1.210 247 M CB 0.266 32.827 32.600 -0.067 0.000 1.281 247 M HN 0.002 nan 8.290 nan 0.000 0.515 248 M N 2.363 121.930 119.600 -0.054 0.000 2.018 248 M HA 0.316 4.803 4.480 0.012 0.000 0.311 248 M C -0.920 175.376 176.300 -0.006 0.000 0.928 248 M CA -0.276 54.999 55.300 -0.041 0.000 0.911 248 M CB 0.898 33.509 32.600 0.018 0.000 1.447 248 M HN -0.053 nan 8.290 nan 0.000 0.407 249 N N 3.442 122.128 118.700 -0.024 0.000 2.602 249 N HA 0.153 4.900 4.740 0.012 0.000 0.238 249 N C 0.178 175.700 175.510 0.020 0.000 1.084 249 N CA 0.174 53.222 53.050 -0.003 0.000 0.952 249 N CB 0.687 39.164 38.487 -0.017 0.000 1.244 249 N HN 0.723 nan 8.380 nan 0.000 0.512 250 Q N 1.512 121.339 119.800 0.046 0.000 2.515 250 Q HA -0.004 4.343 4.340 0.012 0.000 0.212 250 Q C 0.830 176.856 176.000 0.044 0.000 0.970 250 Q CA 0.618 56.460 55.803 0.064 0.000 0.941 250 Q CB 0.401 29.194 28.738 0.092 0.000 0.998 250 Q HN 0.523 nan 8.270 nan 0.000 0.518 251 K N -0.092 120.325 120.400 0.029 0.000 2.228 251 K HA -0.029 4.298 4.320 0.012 0.000 0.202 251 K C 1.875 178.488 176.600 0.023 0.000 1.051 251 K CA 0.561 56.862 56.287 0.023 0.000 0.960 251 K CB 0.344 32.853 32.500 0.016 0.000 0.743 251 K HN 0.021 nan 8.250 nan 0.000 0.458 252 V N 0.038 119.965 119.914 0.022 0.000 2.407 252 V HA -0.063 4.064 4.120 0.012 0.000 0.245 252 V C 0.790 176.912 176.094 0.046 0.000 1.041 252 V CA 0.864 63.180 62.300 0.025 0.000 1.040 252 V CB 0.466 32.293 31.823 0.007 0.000 0.671 252 V HN 0.142 nan 8.190 nan 0.000 0.455 253 S N -0.531 115.196 115.700 0.046 0.000 2.584 253 S HA 0.420 4.897 4.470 0.012 0.000 0.280 253 S C -3.092 171.540 174.600 0.053 0.000 1.162 253 S CA -0.911 57.316 58.200 0.044 0.000 0.951 253 S CB 2.057 65.314 63.200 0.095 0.000 1.108 253 S HN 0.093 nan 8.310 nan 0.000 0.464 254 P HA 0.248 nan 4.420 nan 0.000 0.274 254 P C 0.531 177.907 177.300 0.126 0.000 1.231 254 P CA -0.464 62.689 63.100 0.088 0.000 0.790 254 P CB 0.394 32.131 31.700 0.062 0.000 0.951 255 F N 1.811 121.796 119.950 0.059 0.000 2.113 255 F HA -0.020 4.514 4.527 0.011 0.000 0.297 255 F C 1.333 177.174 175.800 0.068 0.000 1.103 255 F CA 1.363 59.406 58.000 0.070 0.000 1.248 255 F CB 0.087 39.137 39.000 0.084 0.000 0.999 255 F HN 0.084 nan 8.300 nan 0.000 0.475 256 M N 1.736 121.476 119.600 0.234 0.000 2.725 256 M HA 0.137 4.624 4.480 0.012 0.000 0.322 256 M C 1.092 177.507 176.300 0.192 0.000 1.393 256 M CA 0.332 55.708 55.300 0.127 0.000 1.452 256 M CB 0.293 32.811 32.600 -0.136 0.000 1.242 256 M HN 0.263 nan 8.290 nan 0.000 0.487 257 R N 2.004 122.604 120.500 0.166 0.000 2.056 257 R HA 0.003 4.350 4.340 0.012 0.000 0.220 257 R C 1.398 177.770 176.300 0.121 0.000 1.187 257 R CA 1.510 57.653 56.100 0.072 0.000 0.932 257 R CB 0.525 30.761 30.300 -0.108 0.000 0.821 257 R HN 0.477 nan 8.270 nan 0.000 0.449 258 K N -2.643 117.742 120.400 -0.026 0.000 2.424 258 K HA 0.194 4.521 4.320 0.012 0.000 0.200 258 K C 0.317 176.464 176.600 -0.756 0.000 1.279 258 K CA 0.613 56.751 56.287 -0.248 0.000 0.918 258 K CB 1.239 33.628 32.500 -0.185 0.000 1.287 258 K HN 0.469 nan 8.250 nan 0.000 0.502 259 G N 3.158 111.632 108.800 -0.544 0.000 2.246 259 G HA2 -0.236 3.731 3.960 0.012 0.000 0.273 259 G HA3 -0.236 3.731 3.960 0.012 0.000 0.273 259 G C 0.051 174.744 174.900 -0.345 0.000 1.055 259 G CA 0.853 45.592 45.100 -0.603 0.000 0.851 259 G HN 0.416 nan 8.290 nan 0.000 0.500 260 I N -3.261 117.214 120.570 -0.158 0.000 3.264 260 I HA 0.869 5.046 4.170 0.012 0.000 0.309 260 I C 0.191 176.365 176.117 0.096 0.000 1.099 260 I CA -2.158 59.109 61.300 -0.054 0.000 0.989 260 I CB 1.731 39.666 38.000 -0.108 0.000 1.250 260 I HN -0.072 nan 8.210 nan 0.000 0.478 261 I N 1.417 122.045 120.570 0.097 0.000 2.377 261 I HA 0.521 4.698 4.170 0.012 0.000 0.293 261 I C 0.825 176.981 176.117 0.064 0.000 0.987 261 I CA -0.080 61.308 61.300 0.148 0.000 1.185 261 I CB 1.518 39.616 38.000 0.164 0.000 1.341 261 I HN 1.054 nan 8.210 nan 0.000 0.455 262 G N 3.937 112.792 108.800 0.092 0.000 2.144 262 G HA2 -0.254 3.713 3.960 0.012 0.000 0.218 262 G HA3 -0.254 3.713 3.960 0.012 0.000 0.218 262 G C 0.611 175.370 174.900 -0.235 0.000 0.988 262 G CA 0.182 45.239 45.100 -0.072 0.000 0.659 262 G HN 0.693 nan 8.290 nan 0.000 0.522 263 D N 0.228 120.598 120.400 -0.051 0.000 2.351 263 D HA -0.045 4.602 4.640 0.012 0.000 0.216 263 D C 2.279 178.632 176.300 0.089 0.000 0.968 263 D CA 1.271 55.264 54.000 -0.011 0.000 0.899 263 D CB -0.297 40.528 40.800 0.042 0.000 0.907 263 D HN 0.758 nan 8.370 nan 0.000 0.514 264 W N 0.826 122.167 121.300 0.068 0.000 2.421 264 W HA -0.113 4.553 4.660 0.011 0.000 0.270 264 W C 1.083 177.693 176.519 0.152 0.000 1.233 264 W CA 0.323 57.755 57.345 0.145 0.000 1.226 264 W CB -0.682 28.718 29.460 -0.100 0.000 1.121 264 W HN -0.026 nan 8.180 nan 0.000 0.579 265 K N 0.761 120.701 120.400 -0.766 0.000 2.362 265 K HA -0.098 4.229 4.320 0.012 0.000 0.200 265 K C 1.265 177.687 176.600 -0.296 0.000 1.046 265 K CA 1.178 56.994 56.287 -0.784 0.000 0.952 265 K CB -0.216 31.721 32.500 -0.939 0.000 0.753 265 K HN 0.135 nan 8.250 nan 0.000 0.466 266 N N -0.087 118.493 118.700 -0.200 0.000 2.280 266 N HA 0.017 4.764 4.740 0.012 0.000 0.192 266 N C 0.467 175.659 175.510 -0.530 0.000 1.109 266 N CA 0.590 53.454 53.050 -0.310 0.000 0.855 266 N CB 0.515 38.791 38.487 -0.351 0.000 0.974 266 N HN 0.370 nan 8.380 nan 0.000 0.482 267 H N -1.617 117.384 119.070 -0.116 0.000 2.824 267 H HA 0.274 4.837 4.556 0.012 0.000 0.238 267 H C -0.445 174.833 175.328 -0.084 0.000 0.931 267 H CA -0.281 55.580 56.048 -0.313 0.000 1.090 267 H CB 0.248 29.501 29.762 -0.849 0.000 1.433 267 H HN -0.057 nan 8.280 nan 0.000 0.437 268 F N 3.560 123.627 119.950 0.196 0.000 2.444 268 F HA 0.285 4.819 4.527 0.012 0.000 0.360 268 F C -1.887 174.007 175.800 0.158 0.000 1.106 268 F CA -2.579 55.581 58.000 0.265 0.000 1.170 268 F CB 0.443 39.624 39.000 0.301 0.000 1.113 268 F HN -0.013 nan 8.300 nan 0.000 0.521 269 P HA 0.113 nan 4.420 nan 0.000 0.272 269 P C 0.617 178.032 177.300 0.191 0.000 1.230 269 P CA -0.264 62.933 63.100 0.162 0.000 0.788 269 P CB 0.805 32.562 31.700 0.096 0.000 0.949 270 E N 1.007 121.288 120.200 0.135 0.000 2.065 270 E HA -0.291 4.067 4.350 0.012 0.000 0.201 270 E C 1.998 178.666 176.600 0.114 0.000 1.016 270 E CA 2.312 58.785 56.400 0.122 0.000 0.818 270 E CB -0.554 29.193 29.700 0.079 0.000 0.749 270 E HN 0.536 nan 8.360 nan 0.000 0.453 271 A N 0.355 123.231 122.820 0.093 0.000 1.902 271 A HA -0.180 4.147 4.320 0.012 0.000 0.217 271 A C 2.139 179.785 177.584 0.104 0.000 1.181 271 A CA 1.318 53.403 52.037 0.080 0.000 0.623 271 A CB -0.566 18.468 19.000 0.057 0.000 0.818 271 A HN 0.284 nan 8.150 nan 0.000 0.443 272 L N -0.381 120.925 121.223 0.137 0.000 2.093 272 L HA -0.066 4.282 4.340 0.012 0.000 0.208 272 L C 2.446 179.478 176.870 0.271 0.000 1.085 272 L CA 2.006 56.954 54.840 0.179 0.000 0.755 272 L CB -0.523 41.629 42.059 0.155 0.000 0.904 272 L HN 0.421 nan 8.230 nan 0.000 0.435 273 R N -0.307 120.356 120.500 0.271 0.000 2.091 273 R HA -0.213 4.135 4.340 0.012 0.000 0.238 273 R C 2.215 178.554 176.300 0.065 0.000 1.136 273 R CA 1.968 58.135 56.100 0.111 0.000 0.959 273 R CB -0.236 30.092 30.300 0.046 0.000 0.856 273 R HN 0.531 nan 8.270 nan 0.000 0.437 274 E N -0.238 120.010 120.200 0.080 0.000 2.110 274 E HA -0.172 4.186 4.350 0.012 0.000 0.193 274 E C 2.227 178.874 176.600 0.078 0.000 0.988 274 E CA 1.009 57.442 56.400 0.056 0.000 0.804 274 E CB 0.120 29.850 29.700 0.050 0.000 0.745 274 E HN 0.281 nan 8.360 nan 0.000 0.458 275 R N -0.536 120.030 120.500 0.109 0.000 2.075 275 R HA -0.119 4.228 4.340 0.012 0.000 0.232 275 R C 2.208 178.599 176.300 0.151 0.000 1.126 275 R CA 1.219 57.383 56.100 0.107 0.000 0.963 275 R CB -0.299 30.058 30.300 0.094 0.000 0.858 275 R HN 0.183 nan 8.270 nan 0.000 0.435 276 F N 2.040 122.017 119.950 0.046 0.000 2.075 276 F HA -0.240 4.294 4.527 0.012 0.000 0.297 276 F C 1.796 177.638 175.800 0.070 0.000 1.113 276 F CA 1.768 59.810 58.000 0.069 0.000 1.218 276 F CB -0.115 38.920 39.000 0.059 0.000 0.984 276 F HN -0.038 nan 8.300 nan 0.000 0.472 277 D N 0.119 120.623 120.400 0.173 0.000 2.178 277 D HA -0.154 4.493 4.640 0.012 0.000 0.201 277 D C 2.203 178.524 176.300 0.035 0.000 0.980 277 D CA 1.047 55.063 54.000 0.026 0.000 0.842 277 D CB -0.304 40.452 40.800 -0.073 0.000 0.948 277 D HN 0.317 nan 8.370 nan 0.000 0.472 278 E N -0.067 120.160 120.200 0.045 0.000 2.072 278 E HA -0.149 4.208 4.350 0.012 0.000 0.191 278 E C 2.009 178.621 176.600 0.021 0.000 0.985 278 E CA 0.617 57.037 56.400 0.033 0.000 0.801 278 E CB -0.463 29.259 29.700 0.035 0.000 0.750 278 E HN 0.541 nan 8.360 nan 0.000 0.452 279 H N -0.633 118.380 119.070 -0.094 0.000 2.353 279 H HA -0.182 4.382 4.556 0.012 0.000 0.300 279 H C 2.037 177.226 175.328 -0.231 0.000 1.090 279 H CA 1.585 57.523 56.048 -0.182 0.000 1.327 279 H CB -0.205 29.413 29.762 -0.239 0.000 1.383 279 H HN 0.184 nan 8.280 nan 0.000 0.508 280 Y N 1.848 121.963 120.300 -0.309 0.000 2.165 280 Y HA -0.201 4.356 4.550 0.012 0.000 0.286 280 Y C 2.724 178.511 175.900 -0.189 0.000 1.155 280 Y CA 1.826 59.767 58.100 -0.264 0.000 1.164 280 Y CB -0.217 38.142 38.460 -0.169 0.000 0.978 280 Y HN -0.002 nan 8.280 nan 0.000 0.513 281 K N 0.140 120.601 120.400 0.101 0.000 2.020 281 K HA -0.231 4.096 4.320 0.012 0.000 0.212 281 K C 1.939 178.489 176.600 -0.084 0.000 1.050 281 K CA 2.049 58.367 56.287 0.051 0.000 0.929 281 K CB -0.311 32.211 32.500 0.036 0.000 0.714 281 K HN 0.513 nan 8.250 nan 0.000 0.443 282 Q N 0.223 119.926 119.800 -0.162 0.000 2.084 282 Q HA -0.175 4.173 4.340 0.012 0.000 0.202 282 Q C 2.050 177.896 176.000 -0.256 0.000 0.978 282 Q CA 1.189 56.875 55.803 -0.195 0.000 0.844 282 Q CB -0.209 28.394 28.738 -0.225 0.000 0.898 282 Q HN 0.382 nan 8.270 nan 0.000 0.426 283 Q N -0.233 119.317 119.800 -0.416 0.000 2.049 283 Q HA 0.028 4.376 4.340 0.012 0.000 0.198 283 Q C 1.752 177.605 176.000 -0.245 0.000 0.971 283 Q CA 0.887 56.440 55.803 -0.416 0.000 0.833 283 Q CB -0.018 28.282 28.738 -0.731 0.000 0.896 283 Q HN 0.380 nan 8.270 nan 0.000 0.434 284 M N 0.387 119.827 119.600 -0.267 0.000 2.453 284 M HA 0.115 4.602 4.480 0.012 0.000 0.239 284 M C 1.354 177.620 176.300 -0.057 0.000 1.151 284 M CA 0.108 55.313 55.300 -0.158 0.000 0.989 284 M CB -0.220 32.219 32.600 -0.268 0.000 1.548 284 M HN 0.087 nan 8.290 nan 0.000 0.479 285 K N 1.432 121.794 120.400 -0.063 0.000 2.030 285 K HA -0.202 4.125 4.320 0.012 0.000 0.222 285 K C 0.529 177.129 176.600 -0.001 0.000 1.056 285 K CA 1.816 58.088 56.287 -0.025 0.000 0.957 285 K CB -0.069 32.407 32.500 -0.040 0.000 0.727 285 K HN 0.404 nan 8.250 nan 0.000 0.452 286 D N -0.423 119.974 120.400 -0.004 0.000 2.370 286 D HA 0.028 4.675 4.640 0.012 0.000 0.230 286 D C -0.296 176.026 176.300 0.037 0.000 1.143 286 D CA 0.091 54.101 54.000 0.016 0.000 0.834 286 D CB -0.327 40.480 40.800 0.011 0.000 0.944 286 D HN 0.090 nan 8.370 nan 0.000 0.504 287 C N 1.849 121.166 119.300 0.027 0.000 2.307 287 C HA 0.252 4.720 4.460 0.012 0.000 0.340 287 C C 2.055 177.038 174.990 -0.011 0.000 1.275 287 C CA -0.315 58.717 59.018 0.023 0.000 1.811 287 C CB 0.056 27.782 27.740 -0.024 0.000 2.372 287 C HN 0.413 nan 8.230 nan 0.000 0.531 288 T N 2.503 117.084 114.554 0.046 0.000 3.148 288 T HA -0.005 4.352 4.350 0.012 0.000 0.253 288 T C 0.738 175.294 174.700 -0.240 0.000 1.134 288 T CA 0.158 62.283 62.100 0.042 0.000 1.051 288 T CB -0.396 68.624 68.868 0.252 0.000 0.959 288 T HN 0.710 nan 8.240 nan 0.000 0.525 289 V N 1.968 121.375 119.914 -0.846 0.000 2.720 289 V HA 0.120 4.247 4.120 0.012 0.000 0.307 289 V C 0.394 176.223 176.094 -0.441 0.000 1.071 289 V CA 0.124 61.653 62.300 -1.286 0.000 1.199 289 V CB 0.332 31.422 31.823 -1.222 0.000 0.900 289 V HN 0.525 nan 8.190 nan 0.000 0.494 290 K N 6.792 126.984 120.400 -0.347 0.000 2.354 290 K HA 0.345 4.673 4.320 0.012 0.000 0.257 290 K C -0.896 175.414 176.600 -0.483 0.000 1.062 290 K CA -0.485 55.666 56.287 -0.226 0.000 0.971 290 K CB 0.297 32.698 32.500 -0.166 0.000 1.305 290 K HN 0.619 nan 8.250 nan 0.000 0.449 291 F N 1.952 121.802 119.950 -0.167 0.000 2.380 291 F HA 0.278 4.812 4.527 0.012 0.000 0.325 291 F C 1.252 176.918 175.800 -0.224 0.000 1.136 291 F CA -0.347 57.533 58.000 -0.199 0.000 1.171 291 F CB 0.652 39.726 39.000 0.123 0.000 1.230 291 F HN 0.343 nan 8.300 nan 0.000 0.554 292 R N 3.123 123.620 120.500 -0.005 0.000 2.490 292 R HA 0.265 4.612 4.340 0.012 0.000 0.280 292 R C 0.249 176.583 176.300 0.057 0.000 1.077 292 R CA -0.556 55.538 56.100 -0.010 0.000 1.065 292 R CB 0.674 30.972 30.300 -0.002 0.000 1.003 292 R HN 0.821 nan 8.270 nan 0.000 0.470 293 M N 0.000 119.618 119.600 0.030 0.000 2.572 293 M HA 0.000 4.487 4.480 0.012 0.000 0.227 293 M CA 0.000 55.321 55.300 0.034 0.000 0.988 293 M CB 0.000 32.613 32.600 0.022 0.000 1.302 293 M HN 0.000 nan 8.290 nan 0.000 0.411