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 3eel_1_B DATA FIRST_RESID 3 DATA SEQUENCE KVPVVGIVAA LLPEMGIGFQ GNLPWRLAKE MKYFREVTTL TNDNSKQNVV DATA SEQUENCE IMGRKTWESI PQKFRPLPKR INVVVSRSFD GELRKVEDGI YHSNSLRNCL DATA SEQUENCE TALQSSLANE NKIERIYIIG GGEIYRQSMD LADHWLITKI MPLPETTIPQ DATA SEQUENCE MDTFLQKQEL EQRFYDNSDK LVDFLPSSIQ LEGRLTSQEW NGELVKGLPV DATA SEQUENCE QEKGYQFYFT LYTKKLEHHH HHHHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.592 176.600 -0.014 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 4 V N 3.830 123.727 119.914 -0.028 0.000 2.485 4 V HA 0.255 4.376 4.120 0.002 0.000 0.287 4 V C -2.377 173.692 176.094 -0.042 0.000 1.022 4 V CA -1.323 60.949 62.300 -0.046 0.000 1.067 4 V CB 0.876 32.662 31.823 -0.061 0.000 0.967 4 V HN 0.329 nan 8.190 nan 0.000 0.479 5 P HA 0.186 nan 4.420 nan 0.000 0.271 5 P C -0.694 176.566 177.300 -0.067 0.000 1.216 5 P CA -0.111 62.989 63.100 0.000 0.000 0.776 5 P CB 0.611 32.344 31.700 0.055 0.000 0.881 6 V N 4.438 124.330 119.914 -0.037 0.000 2.350 6 V HA 0.285 4.406 4.120 0.002 0.000 0.276 6 V C 0.053 176.090 176.094 -0.095 0.000 1.028 6 V CA -0.407 61.837 62.300 -0.094 0.000 0.860 6 V CB 1.550 33.331 31.823 -0.071 0.000 0.990 6 V HN 0.226 nan 8.190 nan 0.000 0.453 7 V N 3.956 123.765 119.914 -0.176 0.000 2.443 7 V HA 0.621 4.742 4.120 0.002 0.000 0.293 7 V C 0.711 176.725 176.094 -0.134 0.000 1.021 7 V CA -0.554 61.683 62.300 -0.106 0.000 0.848 7 V CB 1.733 33.568 31.823 0.021 0.000 0.998 7 V HN 0.907 nan 8.190 nan 0.000 0.424 8 G N 4.102 112.588 108.800 -0.523 0.000 2.380 8 G HA2 0.581 4.542 3.960 0.002 0.000 0.262 8 G HA3 0.581 4.542 3.960 0.002 0.000 0.262 8 G C -0.783 174.146 174.900 0.048 0.000 1.243 8 G CA -0.142 44.592 45.100 -0.609 0.000 0.865 8 G HN 0.735 nan 8.290 nan 0.000 0.513 9 I N 2.223 123.002 120.570 0.348 0.000 2.582 9 I HA 0.740 4.911 4.170 0.002 0.000 0.292 9 I C -1.108 175.269 176.117 0.433 0.000 1.066 9 I CA -0.920 60.640 61.300 0.434 0.000 1.053 9 I CB 2.119 40.381 38.000 0.437 0.000 1.241 9 I HN 0.458 nan 8.210 nan 0.000 0.421 10 V N 6.220 126.322 119.914 0.313 0.000 3.167 10 V HA 0.831 4.952 4.120 0.002 0.000 0.293 10 V C -1.425 174.760 176.094 0.152 0.000 1.379 10 V CA -0.180 62.222 62.300 0.170 0.000 1.019 10 V CB 2.185 33.883 31.823 -0.208 0.000 1.115 10 V HN 0.903 nan 8.190 nan 0.000 0.442 11 A N 4.213 127.123 122.820 0.150 0.000 2.287 11 A HA 1.005 5.326 4.320 0.002 0.000 0.317 11 A C -0.196 177.500 177.584 0.186 0.000 1.220 11 A CA 0.088 52.208 52.037 0.138 0.000 0.835 11 A CB 1.226 20.344 19.000 0.198 0.000 1.180 11 A HN 2.125 nan 8.150 nan 0.000 0.500 12 A N 2.272 125.102 122.820 0.016 0.000 2.393 12 A HA 0.665 4.986 4.320 0.002 0.000 0.306 12 A C -1.014 176.514 177.584 -0.093 0.000 1.050 12 A CA -0.479 51.576 52.037 0.030 0.000 0.724 12 A CB 1.050 20.019 19.000 -0.051 0.000 1.248 12 A HN 1.290 nan 8.150 nan 0.000 0.424 13 L N 3.252 124.475 121.223 0.001 0.000 2.281 13 L HA 0.477 4.818 4.340 0.002 0.000 0.285 13 L C -0.386 176.491 176.870 0.013 0.000 1.074 13 L CA -0.160 54.629 54.840 -0.085 0.000 0.817 13 L CB 0.402 42.502 42.059 0.068 0.000 1.168 13 L HN 0.657 nan 8.230 nan 0.000 0.434 14 L N 7.093 128.281 121.223 -0.058 0.000 2.452 14 L HA 0.286 4.627 4.340 0.002 0.000 0.267 14 L C -1.196 175.848 176.870 0.290 0.000 1.188 14 L CA -1.301 53.585 54.840 0.078 0.000 0.821 14 L CB 0.239 42.291 42.059 -0.012 0.000 1.102 14 L HN 0.567 nan 8.230 nan 0.000 0.470 15 P HA -0.016 nan 4.420 nan 0.000 0.239 15 P C 0.595 177.977 177.300 0.138 0.000 1.188 15 P CA 0.665 63.908 63.100 0.239 0.000 0.794 15 P CB 0.386 32.196 31.700 0.183 0.000 0.937 16 E N -0.016 120.280 120.200 0.160 0.000 2.481 16 E HA 0.091 4.442 4.350 0.002 0.000 0.195 16 E C 0.925 177.665 176.600 0.233 0.000 1.047 16 E CA -0.044 56.444 56.400 0.146 0.000 0.867 16 E CB -0.492 29.287 29.700 0.132 0.000 0.858 16 E HN 0.276 nan 8.360 nan 0.000 0.513 17 M N 0.030 119.739 119.600 0.182 0.000 2.353 17 M HA -0.147 4.334 4.480 0.002 0.000 0.202 17 M C 0.501 176.924 176.300 0.205 0.000 0.434 17 M CA 0.670 56.043 55.300 0.120 0.000 0.477 17 M CB -1.921 30.681 32.600 0.003 0.000 1.592 17 M HN 0.083 nan 8.290 nan 0.000 0.895 18 G N 1.072 110.018 108.800 0.244 0.000 2.441 18 G HA2 0.437 4.398 3.960 0.002 0.000 0.243 18 G HA3 0.437 4.398 3.960 0.002 0.000 0.243 18 G C 0.770 175.656 174.900 -0.024 0.000 1.281 18 G CA -0.002 45.039 45.100 -0.098 0.000 0.854 18 G HN 0.834 nan 8.290 nan 0.000 0.560 19 I N -0.429 120.025 120.570 -0.193 0.000 4.526 19 I HA 0.570 4.742 4.170 0.002 0.000 0.330 19 I C 0.629 176.583 176.117 -0.272 0.000 1.323 19 I CA -0.098 61.151 61.300 -0.085 0.000 1.218 19 I CB 0.835 38.846 38.000 0.018 0.000 1.233 19 I HN 0.650 nan 8.210 nan 0.000 0.430 20 G N 0.956 109.569 108.800 -0.312 0.000 2.576 20 G HA2 0.548 4.509 3.960 0.002 0.000 0.290 20 G HA3 0.548 4.509 3.960 0.002 0.000 0.290 20 G C -2.360 172.467 174.900 -0.121 0.000 1.442 20 G CA -0.488 44.452 45.100 -0.267 0.000 0.792 20 G HN 0.046 nan 8.290 nan 0.000 0.491 21 F N 0.377 120.173 119.950 -0.257 0.000 2.605 21 F HA 0.486 5.014 4.527 0.002 0.000 0.320 21 F C 0.331 176.052 175.800 -0.133 0.000 1.159 21 F CA -0.440 57.456 58.000 -0.174 0.000 0.999 21 F CB 1.879 40.792 39.000 -0.146 0.000 1.258 21 F HN 0.709 nan 8.300 nan 0.000 0.464 22 Q N 4.531 123.919 119.800 -0.687 0.000 2.451 22 Q HA -0.194 4.147 4.340 0.002 0.000 0.305 22 Q C 1.082 176.900 176.000 -0.304 0.000 1.345 22 Q CA 1.238 56.685 55.803 -0.593 0.000 0.854 22 Q CB -1.513 26.727 28.738 -0.829 0.000 1.162 22 Q HN 1.632 nan 8.270 nan 0.000 0.440 23 G N -0.967 107.703 108.800 -0.218 0.000 2.184 23 G HA2 -0.304 3.657 3.960 0.002 0.000 0.264 23 G HA3 -0.304 3.657 3.960 0.002 0.000 0.264 23 G C -0.038 174.775 174.900 -0.145 0.000 0.975 23 G CA 0.390 45.398 45.100 -0.154 0.000 0.642 23 G HN 0.448 nan 8.290 nan 0.000 0.536 24 N N -0.498 118.106 118.700 -0.160 0.000 2.381 24 N HA 0.580 5.321 4.740 0.002 0.000 0.294 24 N C 0.313 175.679 175.510 -0.241 0.000 1.216 24 N CA -0.790 52.159 53.050 -0.167 0.000 0.803 24 N CB 1.198 39.606 38.487 -0.132 0.000 1.372 24 N HN 0.143 nan 8.380 nan 0.000 0.500 25 L N 1.584 122.616 121.223 -0.318 0.000 2.490 25 L HA 0.152 4.493 4.340 0.002 0.000 0.274 25 L C -1.215 175.258 176.870 -0.661 0.000 1.201 25 L CA -0.979 53.509 54.840 -0.588 0.000 0.869 25 L CB 0.051 41.758 42.059 -0.587 0.000 1.123 25 L HN 0.343 nan 8.230 nan 0.000 0.484 26 P HA 0.004 nan 4.420 nan 0.000 0.245 26 P C -1.120 176.021 177.300 -0.266 0.000 1.212 26 P CA 0.369 63.140 63.100 -0.549 0.000 0.774 26 P CB 0.078 31.500 31.700 -0.463 0.000 0.999 27 W N -1.937 119.308 121.300 -0.092 0.000 3.042 27 W HA 0.642 5.303 4.660 0.002 0.000 0.342 27 W C -0.994 175.477 176.519 -0.081 0.000 1.240 27 W CA -1.325 55.964 57.345 -0.094 0.000 1.166 27 W CB 0.842 30.116 29.460 -0.310 0.000 1.469 27 W HN -0.479 nan 8.180 nan 0.000 0.579 28 R N 1.902 122.547 120.500 0.243 0.000 2.472 28 R HA 0.570 4.911 4.340 0.002 0.000 0.294 28 R C -1.889 174.511 176.300 0.165 0.000 1.243 28 R CA -0.405 55.785 56.100 0.150 0.000 1.023 28 R CB 0.430 30.788 30.300 0.097 0.000 1.157 28 R HN 0.703 nan 8.270 nan 0.000 0.530 29 L N 3.970 125.282 121.223 0.149 0.000 2.345 29 L HA 0.487 4.828 4.340 0.002 0.000 0.274 29 L C 1.026 177.950 176.870 0.090 0.000 0.999 29 L CA -0.552 54.335 54.840 0.078 0.000 0.849 29 L CB 1.961 43.930 42.059 -0.151 0.000 1.220 29 L HN 0.730 nan 8.230 nan 0.000 0.422 30 A N 3.031 125.919 122.820 0.114 0.000 1.972 30 A HA -0.109 4.212 4.320 0.002 0.000 0.219 30 A C 2.089 179.761 177.584 0.146 0.000 1.169 30 A CA 1.333 53.434 52.037 0.106 0.000 0.635 30 A CB -0.130 18.923 19.000 0.089 0.000 0.810 30 A HN 0.729 nan 8.150 nan 0.000 0.446 31 K N -0.706 119.821 120.400 0.212 0.000 2.155 31 K HA -0.087 4.234 4.320 0.002 0.000 0.203 31 K C 1.937 178.773 176.600 0.394 0.000 1.052 31 K CA 0.982 57.448 56.287 0.298 0.000 0.948 31 K CB -0.042 32.673 32.500 0.358 0.000 0.728 31 K HN 0.445 nan 8.250 nan 0.000 0.448 32 E N 1.227 121.600 120.200 0.289 0.000 2.072 32 E HA -0.138 4.213 4.350 0.002 0.000 0.190 32 E C 1.913 178.693 176.600 0.301 0.000 0.982 32 E CA 0.889 57.441 56.400 0.254 0.000 0.803 32 E CB 0.050 29.595 29.700 -0.259 0.000 0.755 32 E HN 0.070 nan 8.360 nan 0.000 0.453 33 M N 1.440 121.160 119.600 0.199 0.000 2.159 33 M HA -0.151 4.330 4.480 0.002 0.000 0.263 33 M C 2.091 178.518 176.300 0.212 0.000 1.063 33 M CA 1.685 57.105 55.300 0.200 0.000 1.110 33 M CB -0.267 32.395 32.600 0.104 0.000 1.374 33 M HN -0.075 nan 8.290 nan 0.000 0.411 34 K N -1.410 119.094 120.400 0.174 0.000 2.026 34 K HA -0.248 4.073 4.320 0.002 0.000 0.208 34 K C 2.157 178.819 176.600 0.102 0.000 1.048 34 K CA 1.899 58.255 56.287 0.116 0.000 0.929 34 K CB -0.608 31.962 32.500 0.117 0.000 0.713 34 K HN 0.493 nan 8.250 nan 0.000 0.439 35 Y N 0.346 120.662 120.300 0.027 0.000 2.128 35 Y HA -0.286 4.265 4.550 0.002 0.000 0.284 35 Y C 1.936 177.782 175.900 -0.090 0.000 1.154 35 Y CA 2.080 60.099 58.100 -0.134 0.000 1.149 35 Y CB -0.429 37.815 38.460 -0.360 0.000 0.976 35 Y HN 0.198 nan 8.280 nan 0.000 0.505 36 F N 0.863 120.833 119.950 0.033 0.000 2.102 36 F HA -0.209 4.319 4.527 0.002 0.000 0.298 36 F C 2.715 178.402 175.800 -0.187 0.000 1.105 36 F CA 2.167 60.127 58.000 -0.068 0.000 1.239 36 F CB -0.556 38.474 39.000 0.049 0.000 0.991 36 F HN -0.046 nan 8.300 nan 0.000 0.474 37 R N 0.529 120.891 120.500 -0.230 0.000 2.080 37 R HA -0.216 4.125 4.340 0.002 0.000 0.236 37 R C 2.224 178.307 176.300 -0.362 0.000 1.137 37 R CA 2.343 58.257 56.100 -0.309 0.000 0.943 37 R CB -0.526 29.721 30.300 -0.090 0.000 0.846 37 R HN 0.442 nan 8.270 nan 0.000 0.431 38 E N -0.443 119.581 120.200 -0.293 0.000 2.051 38 E HA -0.172 4.179 4.350 0.002 0.000 0.192 38 E C 2.041 178.408 176.600 -0.389 0.000 0.991 38 E CA 1.604 57.832 56.400 -0.288 0.000 0.799 38 E CB 0.009 29.576 29.700 -0.221 0.000 0.748 38 E HN 0.180 nan 8.360 nan 0.000 0.449 39 V N 1.344 120.918 119.914 -0.567 0.000 2.343 39 V HA -0.252 3.869 4.120 0.002 0.000 0.247 39 V C 2.662 178.355 176.094 -0.668 0.000 1.051 39 V CA 2.228 64.156 62.300 -0.620 0.000 1.036 39 V CB -0.825 30.497 31.823 -0.835 0.000 0.654 39 V HN 0.519 nan 8.190 nan 0.000 0.451 40 T N -3.698 110.347 114.554 -0.848 0.000 3.023 40 T HA -0.116 4.235 4.350 0.002 0.000 0.266 40 T C 1.671 176.146 174.700 -0.376 0.000 1.093 40 T CA 1.639 63.233 62.100 -0.844 0.000 1.129 40 T CB -0.263 68.028 68.868 -0.961 0.000 0.899 40 T HN 0.455 nan 8.240 nan 0.000 0.491 41 T N 1.809 116.168 114.554 -0.325 0.000 2.866 41 T HA 0.338 4.689 4.350 0.002 0.000 0.250 41 T C 0.760 175.383 174.700 -0.128 0.000 1.033 41 T CA 0.042 62.032 62.100 -0.183 0.000 1.145 41 T CB -0.316 68.451 68.868 -0.167 0.000 0.866 41 T HN 0.285 nan 8.240 nan 0.000 0.434 42 L N 2.940 124.072 121.223 -0.152 0.000 2.485 42 L HA 0.251 4.592 4.340 0.002 0.000 0.275 42 L C 0.731 177.549 176.870 -0.086 0.000 1.207 42 L CA -0.168 54.604 54.840 -0.114 0.000 0.855 42 L CB 0.176 42.158 42.059 -0.129 0.000 1.114 42 L HN 0.349 nan 8.230 nan 0.000 0.485 43 T N -1.989 112.524 114.554 -0.069 0.000 2.916 43 T HA 0.324 4.675 4.350 0.002 0.000 0.292 43 T C 0.581 175.241 174.700 -0.066 0.000 1.055 43 T CA -0.963 61.100 62.100 -0.062 0.000 1.009 43 T CB 1.709 70.548 68.868 -0.048 0.000 1.118 43 T HN 0.379 nan 8.240 nan 0.000 0.497 44 N N 0.582 119.239 118.700 -0.072 0.000 2.216 44 N HA -0.012 4.729 4.740 0.002 0.000 0.183 44 N C 0.083 175.563 175.510 -0.050 0.000 1.017 44 N CA 0.866 53.877 53.050 -0.065 0.000 0.861 44 N CB -0.137 38.304 38.487 -0.075 0.000 0.986 44 N HN 0.740 nan 8.380 nan 0.000 0.428 45 D N 0.404 120.775 120.400 -0.048 0.000 2.317 45 D HA 0.162 4.803 4.640 0.002 0.000 0.234 45 D C 0.370 176.649 176.300 -0.034 0.000 1.112 45 D CA -0.214 53.763 54.000 -0.038 0.000 0.840 45 D CB 0.208 40.985 40.800 -0.037 0.000 1.078 45 D HN 0.073 nan 8.370 nan 0.000 0.486 46 N N 1.521 120.203 118.700 -0.030 0.000 2.396 46 N HA -0.261 4.480 4.740 0.002 0.000 0.191 46 N C 1.186 176.682 175.510 -0.022 0.000 1.015 46 N CA 1.363 54.398 53.050 -0.026 0.000 0.893 46 N CB 0.196 38.670 38.487 -0.022 0.000 0.956 46 N HN 0.391 nan 8.380 nan 0.000 0.445 47 S N -1.226 114.461 115.700 -0.022 0.000 2.651 47 S HA 0.182 4.653 4.470 0.002 0.000 0.259 47 S C 0.186 174.775 174.600 -0.018 0.000 1.073 47 S CA -0.582 57.607 58.200 -0.018 0.000 1.090 47 S CB 0.731 63.920 63.200 -0.017 0.000 1.042 47 S HN -0.016 nan 8.310 nan 0.000 0.581 48 K N 0.919 121.305 120.400 -0.023 0.000 2.139 48 K HA 0.600 4.921 4.320 0.002 0.000 0.243 48 K C -0.570 176.017 176.600 -0.022 0.000 0.983 48 K CA -0.654 55.618 56.287 -0.025 0.000 0.890 48 K CB 1.185 33.666 32.500 -0.033 0.000 1.090 48 K HN 0.259 nan 8.250 nan 0.000 0.445 49 Q N 0.515 120.304 119.800 -0.018 0.000 2.496 49 Q HA 0.338 4.679 4.340 0.002 0.000 0.286 49 Q C -0.880 175.115 176.000 -0.008 0.000 1.103 49 Q CA -1.155 54.641 55.803 -0.011 0.000 0.813 49 Q CB 1.817 30.555 28.738 -0.000 0.000 1.444 49 Q HN 0.460 nan 8.270 nan 0.000 0.443 50 N N -0.021 118.687 118.700 0.014 0.000 2.495 50 N HA 0.357 5.098 4.740 0.002 0.000 0.280 50 N C -0.843 174.695 175.510 0.048 0.000 1.168 50 N CA -0.245 52.833 53.050 0.047 0.000 0.978 50 N CB 1.332 39.919 38.487 0.167 0.000 1.191 50 N HN 0.183 nan 8.380 nan 0.000 0.497 51 V N 0.857 120.796 119.914 0.041 0.000 2.617 51 V HA 0.384 4.505 4.120 0.002 0.000 0.298 51 V C 0.195 176.362 176.094 0.122 0.000 1.048 51 V CA -0.789 61.538 62.300 0.045 0.000 0.964 51 V CB 1.607 33.421 31.823 -0.015 0.000 1.004 51 V HN 0.484 nan 8.190 nan 0.000 0.466 52 V N 3.109 123.103 119.914 0.132 0.000 2.444 52 V HA 0.671 4.792 4.120 0.002 0.000 0.294 52 V C -0.627 175.563 176.094 0.160 0.000 1.022 52 V CA -0.550 61.860 62.300 0.182 0.000 0.850 52 V CB 1.354 33.295 31.823 0.196 0.000 0.992 52 V HN 0.652 nan 8.190 nan 0.000 0.426 53 I N 6.848 127.507 120.570 0.149 0.000 2.377 53 I HA 0.678 4.849 4.170 0.002 0.000 0.293 53 I C 0.045 176.232 176.117 0.116 0.000 0.987 53 I CA -0.554 60.814 61.300 0.114 0.000 1.185 53 I CB 1.829 39.870 38.000 0.069 0.000 1.341 53 I HN 0.857 nan 8.210 nan 0.000 0.455 54 M N 4.051 123.719 119.600 0.113 0.000 2.531 54 M HA 0.724 5.205 4.480 0.002 0.000 0.286 54 M C -0.473 175.862 176.300 0.057 0.000 1.232 54 M CA -0.639 54.713 55.300 0.087 0.000 0.877 54 M CB 2.049 34.749 32.600 0.167 0.000 1.726 54 M HN 0.504 nan 8.290 nan 0.000 0.463 55 G N 1.260 110.061 108.800 0.001 0.000 2.569 55 G HA2 0.212 4.173 3.960 0.002 0.000 0.249 55 G HA3 0.212 4.173 3.960 0.002 0.000 0.249 55 G C 0.483 175.400 174.900 0.028 0.000 1.216 55 G CA -0.523 44.566 45.100 -0.019 0.000 0.845 55 G HN 0.944 nan 8.290 nan 0.000 0.568 56 R N 0.721 121.202 120.500 -0.032 0.000 2.103 56 R HA -0.123 4.218 4.340 0.002 0.000 0.242 56 R C 2.250 178.606 176.300 0.093 0.000 1.142 56 R CA 1.838 57.942 56.100 0.007 0.000 0.960 56 R CB -0.366 29.837 30.300 -0.162 0.000 0.858 56 R HN 0.665 nan 8.270 nan 0.000 0.439 57 K N -0.823 119.589 120.400 0.020 0.000 2.097 57 K HA -0.074 4.247 4.320 0.002 0.000 0.206 57 K C 2.120 178.735 176.600 0.026 0.000 1.049 57 K CA 1.900 58.194 56.287 0.013 0.000 0.933 57 K CB -0.150 32.332 32.500 -0.030 0.000 0.717 57 K HN 0.210 nan 8.250 nan 0.000 0.442 58 T N 0.959 115.532 114.554 0.031 0.000 2.708 58 T HA -0.199 4.152 4.350 0.002 0.000 0.266 58 T C 1.230 175.985 174.700 0.092 0.000 1.037 58 T CA 1.126 63.243 62.100 0.028 0.000 1.146 58 T CB -0.316 68.555 68.868 0.005 0.000 0.865 58 T HN 0.466 nan 8.240 nan 0.000 0.435 59 W N 2.305 123.607 121.300 0.004 0.000 2.317 59 W HA -0.193 4.468 4.660 0.003 0.000 0.318 59 W C 1.746 178.284 176.519 0.031 0.000 1.227 59 W CA 1.577 58.947 57.345 0.042 0.000 1.269 59 W CB -0.281 29.223 29.460 0.073 0.000 1.155 59 W HN 0.408 nan 8.180 nan 0.000 0.484 60 E N -0.085 120.171 120.200 0.093 0.000 2.265 60 E HA -0.157 4.194 4.350 0.002 0.000 0.196 60 E C 2.186 178.716 176.600 -0.118 0.000 0.996 60 E CA 1.395 57.776 56.400 -0.030 0.000 0.832 60 E CB -0.232 29.511 29.700 0.072 0.000 0.756 60 E HN 0.088 nan 8.360 nan 0.000 0.491 61 S N 0.335 115.975 115.700 -0.100 0.000 2.501 61 S HA 0.093 4.564 4.470 0.002 0.000 0.220 61 S C 0.809 175.329 174.600 -0.132 0.000 0.997 61 S CA -0.074 58.060 58.200 -0.110 0.000 0.919 61 S CB 0.164 63.308 63.200 -0.093 0.000 0.778 61 S HN 0.120 nan 8.310 nan 0.000 0.523 62 I N 3.236 123.696 120.570 -0.183 0.000 2.618 62 I HA 0.117 4.288 4.170 0.002 0.000 0.284 62 I C -2.394 173.616 176.117 -0.177 0.000 1.146 62 I CA -2.145 59.059 61.300 -0.160 0.000 1.425 62 I CB 0.329 38.206 38.000 -0.205 0.000 1.383 62 I HN -0.096 nan 8.210 nan 0.000 0.562 63 P HA -0.037 nan 4.420 nan 0.000 0.261 63 P C 0.167 177.327 177.300 -0.233 0.000 1.183 63 P CA 0.201 63.219 63.100 -0.137 0.000 0.761 63 P CB 0.428 32.083 31.700 -0.075 0.000 0.785 64 Q N 2.315 121.962 119.800 -0.254 0.000 2.217 64 Q HA -0.256 4.085 4.340 0.002 0.000 0.209 64 Q C 1.391 177.253 176.000 -0.230 0.000 0.988 64 Q CA 1.711 57.374 55.803 -0.233 0.000 0.878 64 Q CB -0.236 28.400 28.738 -0.170 0.000 0.909 64 Q HN 0.477 nan 8.270 nan 0.000 0.424 65 K N -0.561 119.616 120.400 -0.372 0.000 2.365 65 K HA -0.033 4.288 4.320 0.002 0.000 0.199 65 K C 1.046 177.531 176.600 -0.191 0.000 1.045 65 K CA 0.669 56.739 56.287 -0.361 0.000 0.962 65 K CB 0.244 32.397 32.500 -0.578 0.000 0.759 65 K HN 0.205 nan 8.250 nan 0.000 0.469 66 F N 0.874 120.784 119.950 -0.067 0.000 2.695 66 F HA 0.128 4.656 4.527 0.002 0.000 0.303 66 F C 0.654 176.415 175.800 -0.066 0.000 1.091 66 F CA -0.839 57.132 58.000 -0.050 0.000 1.300 66 F CB 0.507 39.481 39.000 -0.043 0.000 1.071 66 F HN -0.112 nan 8.300 nan 0.000 0.578 67 R N 1.342 121.851 120.500 0.015 0.000 2.711 67 R HA 0.517 4.858 4.340 0.002 0.000 0.284 67 R C -3.020 173.326 176.300 0.075 0.000 0.968 67 R CA -1.936 54.120 56.100 -0.073 0.000 0.924 67 R CB 0.567 30.496 30.300 -0.617 0.000 1.162 67 R HN -0.220 nan 8.270 nan 0.000 0.465 68 P HA 0.074 nan 4.420 nan 0.000 0.272 68 P C -0.238 177.192 177.300 0.217 0.000 1.223 68 P CA -0.421 62.900 63.100 0.368 0.000 0.784 68 P CB 0.697 32.637 31.700 0.399 0.000 0.923 69 L N 3.269 124.626 121.223 0.223 0.000 2.615 69 L HA 0.073 4.414 4.340 0.002 0.000 0.271 69 L C -1.829 175.108 176.870 0.112 0.000 1.183 69 L CA -1.482 53.450 54.840 0.153 0.000 0.933 69 L CB -0.759 41.397 42.059 0.163 0.000 1.199 69 L HN 0.217 nan 8.230 nan 0.000 0.487 70 P HA 0.008 nan 4.420 nan 0.000 0.267 70 P C -0.144 177.172 177.300 0.026 0.000 1.200 70 P CA -0.029 63.103 63.100 0.054 0.000 0.772 70 P CB 0.389 32.112 31.700 0.040 0.000 0.855 71 K N -1.158 119.258 120.400 0.026 0.000 3.446 71 K HA -0.221 4.100 4.320 0.002 0.000 0.312 71 K C -0.034 176.570 176.600 0.006 0.000 1.329 71 K CA 0.966 57.258 56.287 0.008 0.000 0.935 71 K CB -1.473 31.018 32.500 -0.015 0.000 1.281 71 K HN 0.467 nan 8.250 nan 0.000 0.457 72 R N 0.180 120.698 120.500 0.029 0.000 2.686 72 R HA 0.501 4.842 4.340 0.002 0.000 0.283 72 R C -0.428 175.918 176.300 0.077 0.000 0.978 72 R CA -0.910 55.214 56.100 0.040 0.000 0.897 72 R CB 1.453 31.771 30.300 0.029 0.000 1.192 72 R HN 0.018 nan 8.270 nan 0.000 0.457 73 I N 2.927 123.541 120.570 0.073 0.000 2.505 73 I HA 0.038 4.209 4.170 0.002 0.000 0.287 73 I C -0.313 175.879 176.117 0.124 0.000 1.104 73 I CA 0.015 61.376 61.300 0.102 0.000 1.387 73 I CB 0.281 38.303 38.000 0.037 0.000 1.404 73 I HN 0.403 nan 8.210 nan 0.000 0.528 74 N N 5.837 124.641 118.700 0.174 0.000 2.455 74 N HA 0.436 5.177 4.740 0.002 0.000 0.280 74 N C -0.971 174.638 175.510 0.163 0.000 1.055 74 N CA -0.313 52.848 53.050 0.185 0.000 0.961 74 N CB 1.749 40.380 38.487 0.240 0.000 1.121 74 N HN 0.204 nan 8.380 nan 0.000 0.476 75 V N 2.169 122.165 119.914 0.136 0.000 2.487 75 V HA 0.454 4.575 4.120 0.002 0.000 0.298 75 V C -0.327 175.833 176.094 0.110 0.000 1.028 75 V CA -0.841 61.535 62.300 0.127 0.000 0.860 75 V CB 1.777 33.653 31.823 0.089 0.000 0.991 75 V HN 0.301 nan 8.190 nan 0.000 0.427 76 V N 5.288 125.266 119.914 0.108 0.000 2.459 76 V HA 0.560 4.681 4.120 0.002 0.000 0.295 76 V C -0.096 176.118 176.094 0.200 0.000 1.029 76 V CA -0.695 61.660 62.300 0.090 0.000 0.874 76 V CB 1.985 33.741 31.823 -0.112 0.000 0.985 76 V HN 0.767 nan 8.190 nan 0.000 0.438 77 V N 2.051 122.008 119.914 0.072 0.000 2.398 77 V HA 0.930 5.051 4.120 0.002 0.000 0.286 77 V C -0.229 175.701 176.094 -0.274 0.000 1.026 77 V CA -0.124 62.175 62.300 -0.002 0.000 0.868 77 V CB 1.490 33.314 31.823 0.001 0.000 0.982 77 V HN 0.851 nan 8.190 nan 0.000 0.443 78 S N 3.904 119.257 115.700 -0.579 0.000 2.546 78 S HA 0.516 4.987 4.470 0.002 0.000 0.272 78 S C 0.618 174.894 174.600 -0.540 0.000 1.140 78 S CA -0.864 56.818 58.200 -0.865 0.000 0.920 78 S CB 2.050 64.079 63.200 -1.950 0.000 1.083 78 S HN 0.878 nan 8.310 nan 0.000 0.476 79 R N 1.726 122.031 120.500 -0.324 0.000 2.280 79 R HA -0.001 4.341 4.340 0.002 0.000 0.207 79 R C 1.719 177.934 176.300 -0.142 0.000 1.043 79 R CA 1.204 57.202 56.100 -0.170 0.000 1.006 79 R CB -0.265 29.970 30.300 -0.110 0.000 0.885 79 R HN 0.680 nan 8.270 nan 0.000 0.467 80 S N -0.204 115.360 115.700 -0.228 0.000 2.593 80 S HA 0.098 4.569 4.470 0.002 0.000 0.217 80 S C 0.434 175.070 174.600 0.060 0.000 0.966 80 S CA -0.305 57.834 58.200 -0.101 0.000 0.914 80 S CB -0.050 63.084 63.200 -0.110 0.000 0.776 80 S HN -0.049 nan 8.310 nan 0.000 0.523 81 F N 1.749 121.666 119.950 -0.055 0.000 2.321 81 F HA 0.569 5.097 4.527 0.001 0.000 0.318 81 F C 1.311 177.106 175.800 -0.009 0.000 1.129 81 F CA -1.643 56.335 58.000 -0.037 0.000 1.074 81 F CB 0.347 39.307 39.000 -0.065 0.000 1.432 81 F HN 0.025 nan 8.300 nan 0.000 0.502 82 D N -1.666 118.865 120.400 0.218 0.000 2.461 82 D HA 0.341 4.982 4.640 0.002 0.000 0.266 82 D C 0.748 177.098 176.300 0.082 0.000 1.085 82 D CA 0.885 54.952 54.000 0.111 0.000 0.887 82 D CB 1.258 42.098 40.800 0.067 0.000 1.309 82 D HN 0.639 nan 8.370 nan 0.000 0.498 83 G N 0.009 108.866 108.800 0.094 0.000 2.474 83 G HA2 0.149 4.110 3.960 0.002 0.000 0.234 83 G HA3 0.149 4.110 3.960 0.002 0.000 0.234 83 G C -0.216 174.737 174.900 0.088 0.000 1.204 83 G CA 0.288 45.432 45.100 0.073 0.000 0.939 83 G HN 0.045 nan 8.290 nan 0.000 0.491 84 E N -1.567 118.675 120.200 0.069 0.000 2.330 84 E HA 0.453 4.804 4.350 0.002 0.000 0.200 84 E C -0.139 176.501 176.600 0.066 0.000 0.922 84 E CA 0.155 56.589 56.400 0.057 0.000 0.935 84 E CB 0.639 30.361 29.700 0.036 0.000 0.917 84 E HN 0.507 nan 8.360 nan 0.000 0.491 85 L N 1.454 122.723 121.223 0.077 0.000 2.811 85 L HA 0.372 4.713 4.340 0.002 0.000 0.251 85 L C -1.746 175.218 176.870 0.158 0.000 0.971 85 L CA -0.217 54.686 54.840 0.105 0.000 0.990 85 L CB 1.584 43.663 42.059 0.033 0.000 1.320 85 L HN 0.098 nan 8.230 nan 0.000 0.473 86 R N 3.585 124.185 120.500 0.167 0.000 2.534 86 R HA 0.520 4.861 4.340 0.002 0.000 0.301 86 R C -0.873 175.389 176.300 -0.064 0.000 0.961 86 R CA -0.833 55.305 56.100 0.063 0.000 0.871 86 R CB 1.608 31.897 30.300 -0.018 0.000 1.170 86 R HN 0.565 nan 8.270 nan 0.000 0.446 87 K N 3.505 123.751 120.400 -0.257 0.000 2.379 87 K HA 0.085 4.406 4.320 0.002 0.000 0.284 87 K C 0.642 176.944 176.600 -0.496 0.000 1.044 87 K CA -0.131 55.715 56.287 -0.736 0.000 0.974 87 K CB 0.987 33.057 32.500 -0.717 0.000 0.962 87 K HN 0.568 nan 8.250 nan 0.000 0.474 88 V N 0.156 119.719 119.914 -0.586 0.000 3.570 88 V HA 0.337 4.458 4.120 0.002 0.000 0.257 88 V C 0.193 176.049 176.094 -0.397 0.000 1.272 88 V CA 0.140 62.129 62.300 -0.518 0.000 1.079 88 V CB -0.056 31.265 31.823 -0.837 0.000 0.829 88 V HN 0.771 nan 8.190 nan 0.000 0.454 89 E N -0.199 119.770 120.200 -0.384 0.000 2.439 89 E HA 0.260 4.611 4.350 0.002 0.000 0.279 89 E C -1.693 174.776 176.600 -0.218 0.000 1.077 89 E CA -0.861 55.394 56.400 -0.241 0.000 0.849 89 E CB 1.382 30.981 29.700 -0.168 0.000 1.408 89 E HN 0.182 nan 8.360 nan 0.000 0.457 90 D N 0.437 120.763 120.400 -0.125 0.000 2.451 90 D HA 0.204 4.845 4.640 0.002 0.000 0.254 90 D C 1.040 177.314 176.300 -0.043 0.000 1.204 90 D CA 1.759 55.711 54.000 -0.080 0.000 0.896 90 D CB 0.637 41.415 40.800 -0.036 0.000 1.136 90 D HN 0.786 nan 8.370 nan 0.000 0.499 91 G N 2.371 111.154 108.800 -0.028 0.000 2.176 91 G HA2 -0.260 3.701 3.960 0.002 0.000 0.253 91 G HA3 -0.260 3.701 3.960 0.002 0.000 0.253 91 G C 0.327 175.260 174.900 0.056 0.000 0.979 91 G CA -0.169 44.963 45.100 0.053 0.000 0.641 91 G HN 0.540 nan 8.290 nan 0.000 0.530 92 I N 0.208 120.719 120.570 -0.097 0.000 2.447 92 I HA 0.527 4.698 4.170 0.002 0.000 0.287 92 I C -0.573 175.321 176.117 -0.371 0.000 1.023 92 I CA -1.172 60.026 61.300 -0.171 0.000 1.083 92 I CB 1.424 39.262 38.000 -0.271 0.000 1.245 92 I HN 0.012 nan 8.210 nan 0.000 0.434 93 Y N 3.823 124.019 120.300 -0.173 0.000 2.409 93 Y HA 0.475 5.026 4.550 0.001 0.000 0.339 93 Y C 0.020 175.867 175.900 -0.088 0.000 1.033 93 Y CA -0.508 57.498 58.100 -0.157 0.000 1.094 93 Y CB 1.610 40.030 38.460 -0.067 0.000 1.210 93 Y HN 0.466 nan 8.280 nan 0.000 0.456 94 H N 0.675 119.669 119.070 -0.127 0.000 2.469 94 H HA 0.508 5.066 4.556 0.002 0.000 0.342 94 H C -0.870 174.476 175.328 0.030 0.000 1.115 94 H CA -0.784 55.126 56.048 -0.232 0.000 1.204 94 H CB 2.017 31.226 29.762 -0.922 0.000 1.492 94 H HN 0.519 nan 8.280 nan 0.000 0.499 95 S N 1.384 117.288 115.700 0.340 0.000 2.548 95 S HA 0.067 4.538 4.470 0.002 0.000 0.286 95 S C 0.343 175.109 174.600 0.276 0.000 1.098 95 S CA -1.013 57.338 58.200 0.250 0.000 0.930 95 S CB 0.748 64.036 63.200 0.145 0.000 1.070 95 S HN 0.869 nan 8.310 nan 0.000 0.480 96 N N 1.914 120.720 118.700 0.177 0.000 2.268 96 N HA 0.149 4.890 4.740 0.002 0.000 0.204 96 N C -0.427 175.101 175.510 0.030 0.000 1.124 96 N CA -0.178 52.924 53.050 0.087 0.000 0.838 96 N CB 0.556 39.095 38.487 0.087 0.000 0.994 96 N HN 0.270 nan 8.380 nan 0.000 0.489 97 S N 0.064 115.788 115.700 0.040 0.000 2.545 97 S HA 0.204 4.675 4.470 0.002 0.000 0.259 97 S C 0.413 175.028 174.600 0.025 0.000 1.092 97 S CA -0.770 57.444 58.200 0.023 0.000 1.054 97 S CB -0.019 63.196 63.200 0.024 0.000 1.146 97 S HN 0.156 nan 8.310 nan 0.000 0.447 98 L N 4.311 125.544 121.223 0.017 0.000 2.030 98 L HA -0.216 4.125 4.340 0.002 0.000 0.222 98 L C 2.425 179.307 176.870 0.020 0.000 1.082 98 L CA 1.912 56.765 54.840 0.020 0.000 0.785 98 L CB -0.142 41.931 42.059 0.022 0.000 0.895 98 L HN 0.737 nan 8.230 nan 0.000 0.439 99 R N -1.340 119.171 120.500 0.019 0.000 2.105 99 R HA -0.030 4.311 4.340 0.002 0.000 0.214 99 R C 1.937 178.243 176.300 0.011 0.000 1.091 99 R CA 0.924 57.034 56.100 0.017 0.000 1.007 99 R CB -0.065 30.246 30.300 0.018 0.000 0.912 99 R HN 0.420 nan 8.270 nan 0.000 0.450 100 N N 0.735 119.443 118.700 0.013 0.000 2.244 100 N HA -0.167 4.574 4.740 0.002 0.000 0.183 100 N C 1.905 177.421 175.510 0.009 0.000 1.016 100 N CA 1.036 54.093 53.050 0.011 0.000 0.866 100 N CB -0.683 37.813 38.487 0.016 0.000 0.980 100 N HN 0.266 nan 8.380 nan 0.000 0.430 101 C N 0.274 119.582 119.300 0.014 0.000 2.391 101 C HA -0.088 4.374 4.460 0.002 0.000 0.276 101 C C 2.256 177.237 174.990 -0.014 0.000 1.217 101 C CA 0.684 59.707 59.018 0.008 0.000 1.766 101 C CB -1.017 26.737 27.740 0.023 0.000 2.046 101 C HN 0.327 nan 8.230 nan 0.000 0.475 102 L N 0.395 121.612 121.223 -0.011 0.000 2.362 102 L HA 0.176 4.517 4.340 0.002 0.000 0.204 102 L C 2.732 179.588 176.870 -0.023 0.000 1.060 102 L CA 2.279 57.108 54.840 -0.018 0.000 0.827 102 L CB -1.351 40.703 42.059 -0.009 0.000 1.027 102 L HN 0.354 nan 8.230 nan 0.000 0.474 103 T N 0.198 114.743 114.554 -0.015 0.000 2.720 103 T HA -0.188 4.163 4.350 0.002 0.000 0.268 103 T C 1.908 176.596 174.700 -0.021 0.000 1.037 103 T CA 1.470 63.561 62.100 -0.015 0.000 1.144 103 T CB -0.425 68.437 68.868 -0.009 0.000 0.864 103 T HN 0.393 nan 8.240 nan 0.000 0.444 104 A N 1.181 123.988 122.820 -0.022 0.000 1.902 104 A HA 0.030 4.351 4.320 0.002 0.000 0.217 104 A C 2.294 179.847 177.584 -0.051 0.000 1.181 104 A CA 1.239 53.258 52.037 -0.030 0.000 0.623 104 A CB -0.821 18.165 19.000 -0.025 0.000 0.818 104 A HN 0.484 nan 8.150 nan 0.000 0.443 105 L N -0.309 120.875 121.223 -0.065 0.000 2.217 105 L HA -0.151 4.190 4.340 0.002 0.000 0.211 105 L C 2.488 179.317 176.870 -0.067 0.000 1.107 105 L CA 0.586 55.373 54.840 -0.088 0.000 0.783 105 L CB -0.449 41.552 42.059 -0.096 0.000 0.919 105 L HN 0.417 nan 8.230 nan 0.000 0.442 106 Q N -0.236 119.535 119.800 -0.049 0.000 2.376 106 Q HA -0.149 4.193 4.340 0.002 0.000 0.211 106 Q C 1.264 177.245 176.000 -0.032 0.000 0.986 106 Q CA 0.809 56.589 55.803 -0.038 0.000 0.886 106 Q CB -0.542 28.179 28.738 -0.029 0.000 0.927 106 Q HN 0.388 nan 8.270 nan 0.000 0.457 107 S N 1.352 117.033 115.700 -0.032 0.000 2.481 107 S HA 0.056 4.527 4.470 0.002 0.000 0.282 107 S C 1.370 175.955 174.600 -0.026 0.000 1.243 107 S CA 0.174 58.359 58.200 -0.024 0.000 1.078 107 S CB 0.684 63.871 63.200 -0.022 0.000 0.916 107 S HN 0.391 nan 8.310 nan 0.000 0.495 108 S N 5.545 121.233 115.700 -0.020 0.000 2.419 108 S HA -0.126 4.345 4.470 0.002 0.000 0.235 108 S C 1.626 176.216 174.600 -0.017 0.000 1.019 108 S CA 0.807 58.995 58.200 -0.019 0.000 0.982 108 S CB -0.467 62.725 63.200 -0.014 0.000 0.789 108 S HN 0.621 nan 8.310 nan 0.000 0.490 109 L N 1.963 123.178 121.223 -0.014 0.000 2.027 109 L HA 0.214 4.555 4.340 0.002 0.000 0.206 109 L C 3.027 179.890 176.870 -0.013 0.000 1.074 109 L CA 1.667 56.501 54.840 -0.011 0.000 0.745 109 L CB -1.403 40.651 42.059 -0.007 0.000 0.898 109 L HN 0.429 nan 8.230 nan 0.000 0.433 110 A N 0.192 123.002 122.820 -0.018 0.000 1.930 110 A HA -0.190 4.131 4.320 0.002 0.000 0.217 110 A C 1.886 179.452 177.584 -0.029 0.000 1.175 110 A CA 1.939 53.963 52.037 -0.021 0.000 0.627 110 A CB -0.645 18.335 19.000 -0.032 0.000 0.815 110 A HN 0.650 nan 8.150 nan 0.000 0.443 111 N N -2.487 116.192 118.700 -0.035 0.000 2.197 111 N HA 0.035 4.776 4.740 0.002 0.000 0.201 111 N C 0.080 175.572 175.510 -0.031 0.000 1.148 111 N CA 0.766 53.790 53.050 -0.043 0.000 0.883 111 N CB 0.098 38.550 38.487 -0.058 0.000 1.012 111 N HN 0.437 nan 8.380 nan 0.000 0.507 112 E N -0.013 120.173 120.200 -0.023 0.000 3.057 112 E HA -0.217 4.134 4.350 0.002 0.000 0.296 112 E C -1.034 175.555 176.600 -0.019 0.000 0.943 112 E CA 0.542 56.932 56.400 -0.017 0.000 0.965 112 E CB -2.278 27.414 29.700 -0.013 0.000 1.485 112 E HN 0.683 nan 8.360 nan 0.000 0.417 113 N N 0.193 118.879 118.700 -0.023 0.000 2.701 113 N HA -0.249 4.492 4.740 0.002 0.000 0.252 113 N C 0.223 175.716 175.510 -0.027 0.000 1.002 113 N CA 0.803 53.838 53.050 -0.026 0.000 0.758 113 N CB -0.167 38.307 38.487 -0.021 0.000 0.937 113 N HN 0.166 nan 8.380 nan 0.000 0.538 114 K N 0.202 120.584 120.400 -0.029 0.000 2.455 114 K HA 0.226 4.547 4.320 0.002 0.000 0.206 114 K C -0.128 176.451 176.600 -0.034 0.000 1.027 114 K CA -0.028 56.242 56.287 -0.028 0.000 1.113 114 K CB 0.662 33.149 32.500 -0.021 0.000 0.850 114 K HN 0.261 nan 8.250 nan 0.000 0.503 115 I N 1.252 121.796 120.570 -0.044 0.000 2.321 115 I HA 0.169 4.340 4.170 0.002 0.000 0.291 115 I C 1.691 177.775 176.117 -0.056 0.000 0.998 115 I CA -0.325 60.944 61.300 -0.051 0.000 1.227 115 I CB 1.375 39.337 38.000 -0.064 0.000 1.368 115 I HN 0.162 nan 8.210 nan 0.000 0.466 116 E N 6.109 126.274 120.200 -0.057 0.000 2.005 116 E HA -0.090 4.261 4.350 0.002 0.000 0.198 116 E C 0.309 176.840 176.600 -0.114 0.000 1.010 116 E CA 1.492 57.846 56.400 -0.077 0.000 0.825 116 E CB 0.485 30.142 29.700 -0.071 0.000 0.769 116 E HN 0.507 nan 8.360 nan 0.000 0.456 117 R N -0.611 119.804 120.500 -0.142 0.000 2.837 117 R HA 0.503 4.844 4.340 0.002 0.000 0.271 117 R C -1.104 175.040 176.300 -0.259 0.000 0.993 117 R CA -0.761 55.179 56.100 -0.267 0.000 0.931 117 R CB 1.728 31.733 30.300 -0.492 0.000 1.206 117 R HN 0.038 nan 8.270 nan 0.000 0.474 118 I N 2.526 122.915 120.570 -0.302 0.000 2.359 118 I HA 0.257 4.428 4.170 0.002 0.000 0.284 118 I C -1.018 174.922 176.117 -0.295 0.000 1.018 118 I CA -0.444 60.738 61.300 -0.197 0.000 1.173 118 I CB 0.704 38.636 38.000 -0.114 0.000 1.326 118 I HN 0.365 nan 8.210 nan 0.000 0.462 119 Y N 6.571 126.873 120.300 0.003 0.000 2.327 119 Y HA 0.454 5.005 4.550 0.002 0.000 0.336 119 Y C 0.297 176.234 175.900 0.061 0.000 1.035 119 Y CA -0.493 57.626 58.100 0.032 0.000 1.165 119 Y CB 0.947 39.429 38.460 0.036 0.000 1.181 119 Y HN 0.362 nan 8.280 nan 0.000 0.494 120 I N 5.943 126.636 120.570 0.204 0.000 2.304 120 I HA 0.196 4.367 4.170 0.002 0.000 0.291 120 I C 0.835 177.146 176.117 0.323 0.000 1.018 120 I CA -0.117 61.288 61.300 0.175 0.000 1.260 120 I CB 0.757 38.800 38.000 0.071 0.000 1.390 120 I HN 0.682 nan 8.210 nan 0.000 0.475 121 I N 2.965 123.700 120.570 0.275 0.000 3.974 121 I HA 0.664 4.835 4.170 0.002 0.000 0.334 121 I C 0.570 176.758 176.117 0.118 0.000 1.437 121 I CA -0.242 61.263 61.300 0.341 0.000 1.113 121 I CB 0.201 38.468 38.000 0.445 0.000 1.063 121 I HN 0.687 nan 8.210 nan 0.000 0.400 122 G N 0.314 108.965 108.800 -0.248 0.000 2.371 122 G HA2 0.227 4.188 3.960 0.002 0.000 0.663 122 G HA3 0.227 4.188 3.960 0.002 0.000 0.663 122 G C -0.372 174.268 174.900 -0.433 0.000 1.311 122 G CA -0.545 44.074 45.100 -0.802 0.000 0.985 122 G HN 0.515 nan 8.290 nan 0.000 0.566 123 G N -1.218 107.364 108.800 -0.364 0.000 2.945 123 G HA2 0.655 4.616 3.960 0.002 0.000 0.156 123 G HA3 0.655 4.616 3.960 0.002 0.000 0.156 123 G C 1.566 176.270 174.900 -0.327 0.000 1.375 123 G CA 0.947 45.828 45.100 -0.365 0.000 1.039 123 G HN 1.886 nan 8.290 nan 0.000 0.586 124 G N -0.512 108.264 108.800 -0.041 0.000 2.476 124 G HA2 -0.220 3.742 3.960 0.002 0.000 0.218 124 G HA3 -0.220 3.742 3.960 0.002 0.000 0.218 124 G C 1.474 176.428 174.900 0.091 0.000 1.164 124 G CA 1.519 46.684 45.100 0.108 0.000 0.768 124 G HN 0.605 nan 8.290 nan 0.000 0.560 125 E N -0.242 119.971 120.200 0.021 0.000 2.106 125 E HA -0.087 4.264 4.350 0.002 0.000 0.192 125 E C 2.487 179.107 176.600 0.033 0.000 0.984 125 E CA 0.438 56.856 56.400 0.031 0.000 0.806 125 E CB -0.055 29.645 29.700 -0.001 0.000 0.750 125 E HN 0.312 nan 8.360 nan 0.000 0.458 126 I N 0.717 121.266 120.570 -0.035 0.000 2.179 126 I HA -0.253 3.918 4.170 0.002 0.000 0.242 126 I C 2.070 178.245 176.117 0.098 0.000 1.088 126 I CA 1.359 62.638 61.300 -0.035 0.000 1.357 126 I CB -1.400 36.512 38.000 -0.147 0.000 1.051 126 I HN 0.230 nan 8.210 nan 0.000 0.409 127 Y N 1.305 121.712 120.300 0.178 0.000 2.181 127 Y HA -0.156 4.395 4.550 0.002 0.000 0.288 127 Y C 2.782 178.836 175.900 0.256 0.000 1.146 127 Y CA 0.923 59.207 58.100 0.306 0.000 1.164 127 Y CB -0.939 37.687 38.460 0.275 0.000 0.982 127 Y HN 0.151 nan 8.280 nan 0.000 0.515 128 R N 0.071 120.758 120.500 0.312 0.000 2.103 128 R HA -0.246 4.095 4.340 0.002 0.000 0.242 128 R C 1.946 178.365 176.300 0.198 0.000 1.142 128 R CA 1.970 58.192 56.100 0.203 0.000 0.960 128 R CB -0.499 29.883 30.300 0.137 0.000 0.858 128 R HN 0.501 nan 8.270 nan 0.000 0.439 129 Q N -0.538 119.370 119.800 0.179 0.000 2.472 129 Q HA 0.039 4.381 4.340 0.002 0.000 0.208 129 Q C 1.303 177.412 176.000 0.181 0.000 0.958 129 Q CA 0.639 56.529 55.803 0.146 0.000 0.932 129 Q CB 0.533 29.329 28.738 0.096 0.000 1.007 129 Q HN 0.167 nan 8.270 nan 0.000 0.508 130 S N -0.187 115.676 115.700 0.272 0.000 2.535 130 S HA 0.103 4.574 4.470 0.002 0.000 0.214 130 S C 1.502 176.331 174.600 0.381 0.000 0.980 130 S CA -0.034 58.328 58.200 0.270 0.000 0.907 130 S CB 0.211 63.567 63.200 0.260 0.000 0.790 130 S HN 0.305 nan 8.310 nan 0.000 0.510 131 M N 1.522 121.400 119.600 0.463 0.000 2.202 131 M HA -0.080 4.401 4.480 0.002 0.000 0.262 131 M C 1.524 178.107 176.300 0.472 0.000 1.063 131 M CA 1.326 56.965 55.300 0.564 0.000 1.097 131 M CB -1.055 31.771 32.600 0.376 0.000 1.382 131 M HN 0.198 nan 8.290 nan 0.000 0.413 132 D N -0.725 119.846 120.400 0.286 0.000 2.333 132 D HA -0.013 4.629 4.640 0.002 0.000 0.208 132 D C 1.509 177.899 176.300 0.149 0.000 0.984 132 D CA 0.493 54.602 54.000 0.183 0.000 0.873 132 D CB 0.514 41.391 40.800 0.130 0.000 0.935 132 D HN 0.103 nan 8.370 nan 0.000 0.521 133 L N -0.008 121.311 121.223 0.160 0.000 2.577 133 L HA 0.474 4.815 4.340 0.002 0.000 0.225 133 L C 0.909 177.815 176.870 0.060 0.000 1.053 133 L CA 0.114 55.006 54.840 0.087 0.000 0.866 133 L CB -0.898 41.197 42.059 0.061 0.000 1.132 133 L HN -0.104 nan 8.230 nan 0.000 0.486 134 A N -0.183 122.677 122.820 0.066 0.000 2.425 134 A HA 0.205 4.526 4.320 0.002 0.000 0.249 134 A C 0.791 178.434 177.584 0.099 0.000 1.084 134 A CA -0.142 51.855 52.037 -0.066 0.000 0.781 134 A CB 0.129 18.795 19.000 -0.556 0.000 1.019 134 A HN 0.265 nan 8.150 nan 0.000 0.490 135 D N -0.002 120.401 120.400 0.005 0.000 2.271 135 D HA 0.070 4.711 4.640 0.002 0.000 0.206 135 D C -0.027 176.146 176.300 -0.212 0.000 0.967 135 D CA 1.479 55.429 54.000 -0.084 0.000 0.867 135 D CB 0.125 40.850 40.800 -0.124 0.000 0.960 135 D HN 0.768 nan 8.370 nan 0.000 0.509 136 H N -2.526 116.607 119.070 0.105 0.000 3.008 136 H HA 0.392 4.949 4.556 0.002 0.000 0.354 136 H C -1.320 173.865 175.328 -0.238 0.000 1.252 136 H CA -0.832 55.232 56.048 0.028 0.000 1.117 136 H CB 1.277 30.973 29.762 -0.110 0.000 1.857 136 H HN -0.154 nan 8.280 nan 0.000 0.547 137 W N 1.573 122.839 121.300 -0.056 0.000 2.739 137 W HA 0.508 5.169 4.660 0.001 0.000 0.331 137 W C -1.143 175.395 176.519 0.032 0.000 1.049 137 W CA -0.557 56.733 57.345 -0.092 0.000 1.234 137 W CB 1.402 30.658 29.460 -0.340 0.000 1.404 137 W HN 0.193 nan 8.180 nan 0.000 0.477 138 L N 5.642 127.075 121.223 0.351 0.000 2.259 138 L HA 0.472 4.813 4.340 0.002 0.000 0.288 138 L C -0.318 176.768 176.870 0.361 0.000 1.051 138 L CA -0.425 54.630 54.840 0.357 0.000 0.824 138 L CB 0.100 42.410 42.059 0.419 0.000 1.206 138 L HN 0.309 nan 8.230 nan 0.000 0.429 139 I N 2.421 123.169 120.570 0.297 0.000 2.362 139 I HA 0.229 4.401 4.170 0.002 0.000 0.289 139 I C 0.114 176.345 176.117 0.190 0.000 0.994 139 I CA -0.410 61.000 61.300 0.183 0.000 1.158 139 I CB 1.870 39.886 38.000 0.027 0.000 1.315 139 I HN 0.425 nan 8.210 nan 0.000 0.451 140 T N 6.317 120.969 114.554 0.163 0.000 2.723 140 T HA 0.197 4.548 4.350 0.002 0.000 0.297 140 T C 0.088 174.756 174.700 -0.053 0.000 0.925 140 T CA -0.503 61.645 62.100 0.079 0.000 1.030 140 T CB 0.032 68.949 68.868 0.082 0.000 0.905 140 T HN 0.394 nan 8.240 nan 0.000 0.502 141 K N 3.983 124.354 120.400 -0.049 0.000 2.262 141 K HA 0.432 4.753 4.320 0.002 0.000 0.282 141 K C -0.307 176.180 176.600 -0.188 0.000 1.066 141 K CA -0.292 55.926 56.287 -0.115 0.000 0.901 141 K CB 0.943 33.391 32.500 -0.086 0.000 1.089 141 K HN 0.544 nan 8.250 nan 0.000 0.476 142 I N 3.961 124.337 120.570 -0.323 0.000 2.441 142 I HA 0.354 4.525 4.170 0.002 0.000 0.295 142 I C -0.326 175.541 176.117 -0.416 0.000 0.994 142 I CA -0.758 60.287 61.300 -0.426 0.000 1.144 142 I CB 1.488 38.942 38.000 -0.910 0.000 1.314 142 I HN 0.417 nan 8.210 nan 0.000 0.445 143 M N 7.472 126.849 119.600 -0.371 0.000 2.263 143 M HA 0.404 4.885 4.480 0.002 0.000 0.295 143 M C -2.664 173.578 176.300 -0.097 0.000 1.028 143 M CA -1.709 53.252 55.300 -0.564 0.000 0.921 143 M CB 2.430 34.325 32.600 -1.174 0.000 1.601 143 M HN 0.153 nan 8.290 nan 0.000 0.440 144 P HA 0.092 nan 4.420 nan 0.000 0.271 144 P C -0.752 176.563 177.300 0.025 0.000 1.220 144 P CA -0.453 62.672 63.100 0.042 0.000 0.768 144 P CB 0.255 32.010 31.700 0.091 0.000 0.848 145 L N 6.913 128.097 121.223 -0.065 0.000 2.473 145 L HA 0.081 4.422 4.340 0.002 0.000 0.268 145 L C -0.923 175.965 176.870 0.029 0.000 1.215 145 L CA -1.700 53.136 54.840 -0.006 0.000 0.823 145 L CB -1.001 41.026 42.059 -0.053 0.000 1.099 145 L HN 0.350 nan 8.230 nan 0.000 0.483 146 P HA -0.213 nan 4.420 nan 0.000 0.217 146 P C 0.643 177.956 177.300 0.021 0.000 1.158 146 P CA 1.588 64.721 63.100 0.055 0.000 0.887 146 P CB 0.157 31.883 31.700 0.044 0.000 0.792 147 E N -1.824 118.373 120.200 -0.005 0.000 2.419 147 E HA 0.070 4.421 4.350 0.002 0.000 0.190 147 E C -0.432 176.145 176.600 -0.039 0.000 1.040 147 E CA -0.058 56.333 56.400 -0.016 0.000 0.900 147 E CB -0.592 29.099 29.700 -0.015 0.000 1.054 147 E HN 0.019 nan 8.360 nan 0.000 0.462 148 T N 2.377 116.894 114.554 -0.062 0.000 2.761 148 T HA 0.069 4.420 4.350 0.002 0.000 0.296 148 T C -0.073 174.595 174.700 -0.054 0.000 0.934 148 T CA -0.288 61.740 62.100 -0.120 0.000 1.091 148 T CB 1.062 69.764 68.868 -0.277 0.000 0.896 148 T HN 0.144 nan 8.240 nan 0.000 0.515 149 T N 5.091 119.622 114.554 -0.038 0.000 2.386 149 T HA -0.080 4.271 4.350 0.002 0.000 0.219 149 T C 0.813 175.535 174.700 0.035 0.000 1.082 149 T CA 0.126 62.224 62.100 -0.003 0.000 1.319 149 T CB -0.846 68.023 68.868 0.001 0.000 1.052 149 T HN 0.429 nan 8.240 nan 0.000 0.474 150 I N 7.058 127.670 120.570 0.069 0.000 2.664 150 I HA 0.095 4.266 4.170 0.002 0.000 0.284 150 I C -1.038 175.139 176.117 0.100 0.000 1.154 150 I CA -1.596 59.778 61.300 0.123 0.000 1.402 150 I CB -0.073 38.001 38.000 0.123 0.000 1.395 150 I HN 0.448 nan 8.210 nan 0.000 0.545 151 P HA 0.055 nan 4.420 nan 0.000 0.274 151 P C -0.782 176.484 177.300 -0.058 0.000 1.231 151 P CA -0.525 62.614 63.100 0.065 0.000 0.790 151 P CB 0.776 32.581 31.700 0.175 0.000 0.951 152 Q N 1.390 121.028 119.800 -0.269 0.000 2.364 152 Q HA 0.334 4.676 4.340 0.002 0.000 0.267 152 Q C -0.694 174.983 176.000 -0.538 0.000 0.999 152 Q CA 0.344 55.857 55.803 -0.483 0.000 0.886 152 Q CB 0.313 28.512 28.738 -0.899 0.000 1.243 152 Q HN 0.425 nan 8.270 nan 0.000 0.415 153 M N 2.093 121.559 119.600 -0.224 0.000 2.531 153 M HA 0.194 4.675 4.480 0.002 0.000 0.286 153 M C -1.180 175.185 176.300 0.108 0.000 1.232 153 M CA -0.487 54.764 55.300 -0.082 0.000 0.877 153 M CB 2.230 34.694 32.600 -0.228 0.000 1.726 153 M HN 0.717 nan 8.290 nan 0.000 0.463 154 D N -0.962 119.491 120.400 0.088 0.000 2.527 154 D HA 0.195 4.836 4.640 0.002 0.000 0.224 154 D C -0.732 175.561 176.300 -0.012 0.000 1.217 154 D CA -0.011 54.090 54.000 0.168 0.000 0.819 154 D CB 0.630 41.567 40.800 0.228 0.000 1.061 154 D HN 0.417 nan 8.370 nan 0.000 0.515 155 T N 0.045 114.324 114.554 -0.457 0.000 2.952 155 T HA 0.589 4.940 4.350 0.002 0.000 0.305 155 T C -1.342 172.961 174.700 -0.662 0.000 1.064 155 T CA -0.495 61.436 62.100 -0.282 0.000 1.008 155 T CB 1.373 70.157 68.868 -0.139 0.000 1.078 155 T HN -0.054 nan 8.240 nan 0.000 0.459 156 F N 1.386 121.372 119.950 0.058 0.000 2.569 156 F HA 0.581 5.109 4.527 0.001 0.000 0.312 156 F C -0.332 175.478 175.800 0.016 0.000 1.109 156 F CA -1.174 56.847 58.000 0.035 0.000 0.919 156 F CB 1.374 40.388 39.000 0.023 0.000 1.211 156 F HN 0.339 nan 8.300 nan 0.000 0.446 157 L N 2.388 123.672 121.223 0.102 0.000 2.461 157 L HA 0.183 4.524 4.340 0.002 0.000 0.272 157 L C 0.167 177.015 176.870 -0.037 0.000 1.197 157 L CA 0.357 55.163 54.840 -0.057 0.000 0.836 157 L CB 0.607 42.507 42.059 -0.264 0.000 1.105 157 L HN 0.592 nan 8.230 nan 0.000 0.477 158 Q N 3.921 123.669 119.800 -0.088 0.000 2.452 158 Q HA 0.017 4.358 4.340 0.002 0.000 0.230 158 Q C 0.855 176.769 176.000 -0.143 0.000 1.180 158 Q CA 0.135 55.898 55.803 -0.067 0.000 0.914 158 Q CB 0.454 29.177 28.738 -0.025 0.000 1.408 158 Q HN 0.520 nan 8.270 nan 0.000 0.520 159 K N 1.868 122.194 120.400 -0.123 0.000 2.148 159 K HA -0.256 4.065 4.320 0.002 0.000 0.204 159 K C 1.795 178.332 176.600 -0.104 0.000 1.050 159 K CA 1.257 57.450 56.287 -0.156 0.000 0.942 159 K CB 0.366 32.804 32.500 -0.103 0.000 0.724 159 K HN 0.376 nan 8.250 nan 0.000 0.446 160 Q N 1.374 121.140 119.800 -0.058 0.000 2.020 160 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 160 Q C 1.487 177.486 176.000 -0.002 0.000 0.982 160 Q CA 2.175 57.965 55.803 -0.022 0.000 0.838 160 Q CB -0.112 28.619 28.738 -0.012 0.000 0.899 160 Q HN 0.301 nan 8.270 nan 0.000 0.423 161 E N 0.099 120.298 120.200 -0.001 0.000 2.110 161 E HA -0.129 4.222 4.350 0.002 0.000 0.193 161 E C 1.823 178.474 176.600 0.084 0.000 0.988 161 E CA 1.084 57.511 56.400 0.045 0.000 0.804 161 E CB -0.418 29.316 29.700 0.057 0.000 0.745 161 E HN 0.389 nan 8.360 nan 0.000 0.458 162 L N 1.312 122.513 121.223 -0.037 0.000 1.990 162 L HA -0.239 4.102 4.340 0.002 0.000 0.213 162 L C 1.750 178.699 176.870 0.132 0.000 1.072 162 L CA 1.972 56.770 54.840 -0.071 0.000 0.755 162 L CB -0.237 41.516 42.059 -0.510 0.000 0.889 162 L HN 0.093 nan 8.230 nan 0.000 0.432 163 E N -1.200 119.030 120.200 0.051 0.000 2.208 163 E HA -0.211 4.140 4.350 0.002 0.000 0.193 163 E C 2.164 178.848 176.600 0.140 0.000 0.988 163 E CA 0.800 57.279 56.400 0.133 0.000 0.828 163 E CB -0.092 29.661 29.700 0.088 0.000 0.763 163 E HN 0.653 nan 8.360 nan 0.000 0.478 164 Q N 0.431 120.293 119.800 0.103 0.000 2.096 164 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 164 Q C 2.014 178.059 176.000 0.075 0.000 0.982 164 Q CA 1.377 57.228 55.803 0.079 0.000 0.850 164 Q CB 0.084 28.857 28.738 0.058 0.000 0.901 164 Q HN 0.140 nan 8.270 nan 0.000 0.422 165 R N -1.723 118.837 120.500 0.100 0.000 2.206 165 R HA 0.144 4.485 4.340 0.002 0.000 0.198 165 R C -0.222 175.896 176.300 -0.303 0.000 0.986 165 R CA 0.111 56.146 56.100 -0.108 0.000 1.029 165 R CB 0.633 30.841 30.300 -0.154 0.000 0.966 165 R HN 0.009 nan 8.270 nan 0.000 0.487 166 F N -0.534 119.533 119.950 0.194 0.000 2.593 166 F HA 0.349 4.877 4.527 0.001 0.000 0.320 166 F C -0.347 175.659 175.800 0.345 0.000 1.060 166 F CA -1.579 56.577 58.000 0.261 0.000 0.940 166 F CB 1.212 40.397 39.000 0.309 0.000 1.268 166 F HN -0.149 nan 8.300 nan 0.000 0.475 167 Y N -1.506 119.015 120.300 0.368 0.000 2.598 167 Y HA 0.600 5.151 4.550 0.002 0.000 0.340 167 Y C -0.827 174.987 175.900 -0.143 0.000 1.038 167 Y CA -1.823 56.371 58.100 0.156 0.000 1.100 167 Y CB 0.781 39.279 38.460 0.063 0.000 1.281 167 Y HN 0.512 nan 8.280 nan 0.000 0.488 168 D N 1.656 121.850 120.400 -0.342 0.000 2.344 168 D HA 0.035 4.676 4.640 0.002 0.000 0.253 168 D C -0.357 175.731 176.300 -0.353 0.000 1.255 168 D CA 0.385 53.898 54.000 -0.812 0.000 0.894 168 D CB 0.041 40.526 40.800 -0.524 0.000 1.067 168 D HN 0.700 nan 8.370 nan 0.000 0.492 169 N N 1.781 120.184 118.700 -0.494 0.000 2.279 169 N HA 0.043 4.784 4.740 0.002 0.000 0.226 169 N C 0.592 176.029 175.510 -0.122 0.000 1.126 169 N CA -0.143 52.766 53.050 -0.236 0.000 0.846 169 N CB 0.256 38.513 38.487 -0.383 0.000 1.050 169 N HN 0.120 nan 8.380 nan 0.000 0.502 170 S N -0.245 115.382 115.700 -0.122 0.000 2.469 170 S HA -0.084 4.387 4.470 0.002 0.000 0.238 170 S C 1.029 175.645 174.600 0.026 0.000 0.998 170 S CA 0.607 58.788 58.200 -0.031 0.000 0.957 170 S CB -0.022 63.177 63.200 -0.002 0.000 0.764 170 S HN 0.399 nan 8.310 nan 0.000 0.514 171 D N 1.611 122.029 120.400 0.030 0.000 2.221 171 D HA -0.067 4.574 4.640 0.002 0.000 0.204 171 D C 1.380 177.717 176.300 0.063 0.000 0.982 171 D CA 0.998 55.030 54.000 0.053 0.000 0.857 171 D CB -0.008 40.828 40.800 0.059 0.000 0.934 171 D HN 0.206 nan 8.370 nan 0.000 0.475 172 K N 0.193 120.628 120.400 0.060 0.000 2.397 172 K HA 0.134 4.455 4.320 0.002 0.000 0.202 172 K C 1.598 178.261 176.600 0.105 0.000 1.022 172 K CA -0.273 56.063 56.287 0.082 0.000 1.141 172 K CB 0.161 32.716 32.500 0.091 0.000 0.857 172 K HN 0.138 nan 8.250 nan 0.000 0.514 173 L N 0.659 121.938 121.223 0.093 0.000 1.989 173 L HA -0.188 4.153 4.340 0.002 0.000 0.211 173 L C 1.813 178.795 176.870 0.188 0.000 1.071 173 L CA 1.630 56.557 54.840 0.144 0.000 0.749 173 L CB -0.564 41.585 42.059 0.150 0.000 0.890 173 L HN -0.085 nan 8.230 nan 0.000 0.431 174 V N 0.209 120.206 119.914 0.139 0.000 2.250 174 V HA -0.378 3.743 4.120 0.002 0.000 0.250 174 V C 2.343 178.498 176.094 0.102 0.000 1.060 174 V CA 2.188 64.555 62.300 0.112 0.000 1.030 174 V CB -0.954 30.919 31.823 0.082 0.000 0.643 174 V HN 0.512 nan 8.190 nan 0.000 0.445 175 D N -0.843 119.621 120.400 0.107 0.000 2.149 175 D HA -0.193 4.448 4.640 0.002 0.000 0.198 175 D C 1.841 178.206 176.300 0.107 0.000 0.990 175 D CA 1.383 55.439 54.000 0.093 0.000 0.839 175 D CB -0.317 40.543 40.800 0.101 0.000 0.948 175 D HN 0.507 nan 8.370 nan 0.000 0.460 176 F N 0.864 120.809 119.950 -0.009 0.000 2.259 176 F HA 0.067 4.595 4.527 0.001 0.000 0.298 176 F C 0.869 176.651 175.800 -0.031 0.000 1.088 176 F CA 0.390 58.365 58.000 -0.042 0.000 1.358 176 F CB 0.129 39.087 39.000 -0.069 0.000 1.040 176 F HN -0.189 nan 8.300 nan 0.000 0.505 177 L N 2.234 123.507 121.223 0.082 0.000 2.436 177 L HA 0.212 4.553 4.340 0.002 0.000 0.265 177 L C -1.801 175.006 176.870 -0.105 0.000 1.168 177 L CA -2.169 52.653 54.840 -0.029 0.000 0.815 177 L CB -0.241 41.831 42.059 0.021 0.000 1.109 177 L HN -0.097 nan 8.230 nan 0.000 0.462 178 P HA -0.010 nan 4.420 nan 0.000 0.265 178 P C 0.266 177.517 177.300 -0.082 0.000 1.187 178 P CA 0.115 63.145 63.100 -0.117 0.000 0.766 178 P CB 0.603 32.231 31.700 -0.120 0.000 0.820 179 S N 1.469 117.129 115.700 -0.066 0.000 2.400 179 S HA -0.163 4.308 4.470 0.002 0.000 0.232 179 S C 2.067 176.643 174.600 -0.040 0.000 1.025 179 S CA 1.638 59.812 58.200 -0.043 0.000 0.993 179 S CB -0.626 62.552 63.200 -0.037 0.000 0.808 179 S HN 0.616 nan 8.310 nan 0.000 0.478 180 S N 0.534 116.203 115.700 -0.052 0.000 2.383 180 S HA 0.012 4.483 4.470 0.002 0.000 0.229 180 S C 0.748 175.318 174.600 -0.050 0.000 1.030 180 S CA 0.410 58.580 58.200 -0.050 0.000 1.002 180 S CB -0.375 62.788 63.200 -0.062 0.000 0.829 180 S HN 0.500 nan 8.310 nan 0.000 0.467 181 I N 1.412 121.944 120.570 -0.064 0.000 2.754 181 I HA 0.086 4.257 4.170 0.002 0.000 0.285 181 I C -0.236 175.864 176.117 -0.029 0.000 1.166 181 I CA 0.057 61.318 61.300 -0.066 0.000 1.417 181 I CB 0.589 38.524 38.000 -0.109 0.000 1.382 181 I HN 0.309 nan 8.210 nan 0.000 0.588 182 Q N 6.431 126.222 119.800 -0.015 0.000 2.337 182 Q HA 0.481 4.822 4.340 0.002 0.000 0.270 182 Q C -1.514 174.505 176.000 0.032 0.000 1.043 182 Q CA -0.835 54.973 55.803 0.008 0.000 0.794 182 Q CB 2.296 31.037 28.738 0.006 0.000 1.281 182 Q HN 0.435 nan 8.270 nan 0.000 0.446 183 L N 1.933 123.186 121.223 0.049 0.000 2.334 183 L HA 0.307 4.649 4.340 0.002 0.000 0.270 183 L C 1.209 178.112 176.870 0.055 0.000 1.018 183 L CA -0.079 54.809 54.840 0.081 0.000 0.811 183 L CB 1.122 43.248 42.059 0.112 0.000 1.271 183 L HN 0.782 nan 8.230 nan 0.000 0.443 184 E N 0.852 121.084 120.200 0.053 0.000 2.340 184 E HA 0.076 4.427 4.350 0.002 0.000 0.194 184 E C 0.975 177.566 176.600 -0.015 0.000 0.996 184 E CA 0.139 56.545 56.400 0.010 0.000 0.869 184 E CB 0.309 30.004 29.700 -0.009 0.000 0.835 184 E HN 0.766 nan 8.360 nan 0.000 0.493 185 G N 2.593 111.388 108.800 -0.007 0.000 2.825 185 G HA2 0.053 4.014 3.960 0.002 0.000 0.241 185 G HA3 0.053 4.014 3.960 0.002 0.000 0.241 185 G C 0.462 175.338 174.900 -0.039 0.000 1.239 185 G CA -0.003 45.060 45.100 -0.062 0.000 0.859 185 G HN 0.172 nan 8.290 nan 0.000 0.598 186 R N -0.613 119.857 120.500 -0.051 0.000 3.278 186 R HA 0.630 4.971 4.340 0.002 0.000 0.256 186 R C -1.412 174.876 176.300 -0.020 0.000 1.230 186 R CA -0.969 55.120 56.100 -0.018 0.000 1.006 186 R CB 0.651 30.951 30.300 0.001 0.000 1.440 186 R HN 0.619 nan 8.270 nan 0.000 0.449 187 L N 0.351 121.585 121.223 0.018 0.000 2.309 187 L HA 0.659 5.001 4.340 0.002 0.000 0.282 187 L C -1.367 175.539 176.870 0.059 0.000 1.036 187 L CA 0.492 55.360 54.840 0.047 0.000 0.806 187 L CB 2.079 44.172 42.059 0.056 0.000 1.220 187 L HN 0.775 nan 8.230 nan 0.000 0.429 188 T N 2.853 117.469 114.554 0.104 0.000 3.933 188 T HA 0.273 4.624 4.350 0.002 0.000 0.379 188 T C -1.401 173.422 174.700 0.206 0.000 1.232 188 T CA -0.619 61.573 62.100 0.153 0.000 1.122 188 T CB 0.918 69.872 68.868 0.145 0.000 1.239 188 T HN 0.672 nan 8.240 nan 0.000 0.475 189 S N 2.650 118.424 115.700 0.123 0.000 2.659 189 S HA 0.697 5.168 4.470 0.002 0.000 0.312 189 S C -1.134 173.490 174.600 0.039 0.000 1.114 189 S CA -0.473 57.762 58.200 0.059 0.000 1.063 189 S CB 1.280 64.504 63.200 0.041 0.000 0.996 189 S HN 0.642 nan 8.310 nan 0.000 0.478 190 Q N 2.978 122.764 119.800 -0.024 0.000 2.323 190 Q HA 0.410 4.751 4.340 0.002 0.000 0.271 190 Q C -1.016 174.976 176.000 -0.012 0.000 1.048 190 Q CA -0.530 55.270 55.803 -0.005 0.000 0.792 190 Q CB 1.695 30.433 28.738 -0.001 0.000 1.280 190 Q HN 0.791 nan 8.270 nan 0.000 0.441 191 E N 3.108 123.329 120.200 0.036 0.000 2.289 191 E HA 0.325 4.676 4.350 0.002 0.000 0.278 191 E C -1.490 175.196 176.600 0.143 0.000 1.032 191 E CA -0.269 56.163 56.400 0.053 0.000 0.854 191 E CB 0.624 30.338 29.700 0.025 0.000 1.046 191 E HN 0.661 nan 8.360 nan 0.000 0.409 192 W N 5.305 126.562 121.300 -0.073 0.000 2.884 192 W HA 0.271 4.932 4.660 0.002 0.000 0.336 192 W C -0.852 175.641 176.519 -0.044 0.000 1.038 192 W CA -0.490 56.819 57.345 -0.061 0.000 1.247 192 W CB 0.529 29.940 29.460 -0.083 0.000 1.351 192 W HN 0.760 nan 8.180 nan 0.000 0.446 193 N N 3.215 121.551 118.700 -0.607 0.000 2.686 193 N HA -0.211 4.530 4.740 0.002 0.000 0.261 193 N C 0.160 175.535 175.510 -0.224 0.000 1.001 193 N CA 0.921 53.645 53.050 -0.542 0.000 0.764 193 N CB -0.442 37.476 38.487 -0.948 0.000 0.898 193 N HN 0.644 nan 8.380 nan 0.000 0.544 194 G N 1.072 109.795 108.800 -0.128 0.000 2.663 194 G HA2 0.307 4.268 3.960 0.002 0.000 0.320 194 G HA3 0.307 4.268 3.960 0.002 0.000 0.320 194 G C 0.193 175.087 174.900 -0.010 0.000 0.937 194 G CA -0.549 44.512 45.100 -0.066 0.000 1.332 194 G HN 0.526 nan 8.290 nan 0.000 0.461 195 E N 1.537 121.760 120.200 0.039 0.000 2.250 195 E HA 0.516 4.867 4.350 0.002 0.000 0.269 195 E C -0.613 176.019 176.600 0.054 0.000 1.018 195 E CA -1.137 55.296 56.400 0.056 0.000 0.873 195 E CB 1.818 31.566 29.700 0.081 0.000 1.134 195 E HN 0.229 nan 8.360 nan 0.000 0.403 196 L N 2.335 123.578 121.223 0.033 0.000 2.319 196 L HA 0.275 4.616 4.340 0.002 0.000 0.280 196 L C -1.181 175.673 176.870 -0.027 0.000 1.099 196 L CA -0.316 54.528 54.840 0.007 0.000 0.828 196 L CB 1.128 43.193 42.059 0.010 0.000 1.150 196 L HN 0.468 nan 8.230 nan 0.000 0.442 197 V N 5.677 125.524 119.914 -0.112 0.000 2.531 197 V HA 0.584 4.705 4.120 0.002 0.000 0.301 197 V C -0.365 175.507 176.094 -0.369 0.000 1.034 197 V CA -0.783 61.358 62.300 -0.266 0.000 0.865 197 V CB 1.529 33.062 31.823 -0.483 0.000 0.995 197 V HN 0.825 nan 8.190 nan 0.000 0.424 198 K N 3.039 123.327 120.400 -0.187 0.000 2.581 198 K HA 0.719 5.041 4.320 0.002 0.000 0.249 198 K C -0.097 176.590 176.600 0.145 0.000 0.966 198 K CA 0.368 56.663 56.287 0.012 0.000 0.811 198 K CB 1.917 34.419 32.500 0.003 0.000 1.223 198 K HN 1.077 nan 8.250 nan 0.000 0.438 199 G N 2.345 111.310 108.800 0.275 0.000 2.240 199 G HA2 0.078 4.039 3.960 0.002 0.000 0.199 199 G HA3 0.078 4.039 3.960 0.002 0.000 0.199 199 G C -2.108 172.910 174.900 0.196 0.000 1.342 199 G CA -0.836 44.399 45.100 0.225 0.000 1.145 199 G HN 0.352 nan 8.290 nan 0.000 0.477 200 L N 2.621 123.855 121.223 0.017 0.000 2.442 200 L HA 0.482 4.823 4.340 0.002 0.000 0.261 200 L C -2.409 174.232 176.870 -0.382 0.000 1.000 200 L CA -1.187 53.610 54.840 -0.071 0.000 0.882 200 L CB 1.568 43.718 42.059 0.152 0.000 1.207 200 L HN 0.398 nan 8.230 nan 0.000 0.443 201 P HA 0.466 nan 4.420 nan 0.000 0.287 201 P C -1.027 175.813 177.300 -0.766 0.000 1.270 201 P CA -0.497 61.956 63.100 -1.078 0.000 0.844 201 P CB 3.136 34.166 31.700 -1.116 0.000 1.068 202 V N 1.527 120.851 119.914 -0.984 0.000 3.087 202 V HA 0.468 4.590 4.120 0.002 0.000 0.306 202 V C -1.630 173.861 176.094 -1.005 0.000 1.187 202 V CA -0.696 61.047 62.300 -0.929 0.000 0.999 202 V CB 2.210 33.480 31.823 -0.923 0.000 1.049 202 V HN 0.598 nan 8.190 nan 0.000 0.431 203 Q N 3.136 122.590 119.800 -0.576 0.000 2.337 203 Q HA 0.683 5.025 4.340 0.002 0.000 0.266 203 Q C -1.219 174.702 176.000 -0.131 0.000 1.023 203 Q CA -0.476 55.130 55.803 -0.329 0.000 0.829 203 Q CB 1.876 30.503 28.738 -0.185 0.000 1.306 203 Q HN 0.916 nan 8.270 nan 0.000 0.449 204 E N 3.523 123.775 120.200 0.086 0.000 2.354 204 E HA 0.239 4.590 4.350 0.002 0.000 0.283 204 E C -0.935 175.794 176.600 0.215 0.000 0.938 204 E CA -0.388 56.122 56.400 0.183 0.000 0.777 204 E CB 1.167 31.053 29.700 0.311 0.000 1.222 204 E HN 0.734 nan 8.360 nan 0.000 0.423 205 K N 0.778 121.258 120.400 0.133 0.000 1.867 205 K HA -0.263 4.058 4.320 0.002 0.000 0.140 205 K C 0.839 177.448 176.600 0.015 0.000 1.408 205 K CA 1.551 57.898 56.287 0.099 0.000 0.461 205 K CB -1.299 31.305 32.500 0.172 0.000 0.594 205 K HN 0.697 nan 8.250 nan 0.000 0.888 206 G N 0.184 108.915 108.800 -0.115 0.000 3.262 206 G HA2 0.232 4.193 3.960 0.002 0.000 0.228 206 G HA3 0.232 4.193 3.960 0.002 0.000 0.228 206 G C -0.606 174.020 174.900 -0.457 0.000 1.197 206 G CA 0.279 45.178 45.100 -0.335 0.000 0.819 206 G HN 0.256 nan 8.290 nan 0.000 0.531 207 Y N -1.157 119.149 120.300 0.010 0.000 2.499 207 Y HA 0.526 5.077 4.550 0.002 0.000 0.347 207 Y C 0.137 176.032 175.900 -0.009 0.000 0.987 207 Y CA -1.181 56.913 58.100 -0.010 0.000 1.044 207 Y CB 1.906 40.344 38.460 -0.036 0.000 1.245 207 Y HN -0.006 nan 8.280 nan 0.000 0.461 208 Q N 2.984 122.834 119.800 0.084 0.000 2.245 208 Q HA 0.677 5.018 4.340 0.002 0.000 0.256 208 Q C -1.717 174.277 176.000 -0.010 0.000 0.942 208 Q CA -0.686 55.075 55.803 -0.069 0.000 0.896 208 Q CB 1.082 29.764 28.738 -0.095 0.000 1.272 208 Q HN 0.562 nan 8.270 nan 0.000 0.442 209 F N 0.390 120.181 119.950 -0.265 0.000 2.613 209 F HA 0.578 5.106 4.527 0.002 0.000 0.310 209 F C -1.959 173.574 175.800 -0.444 0.000 1.085 209 F CA -1.145 56.649 58.000 -0.344 0.000 0.945 209 F CB 1.073 39.784 39.000 -0.481 0.000 1.298 209 F HN 0.409 nan 8.300 nan 0.000 0.455 210 Y N 1.528 121.613 120.300 -0.358 0.000 2.361 210 Y HA 0.586 5.137 4.550 0.002 0.000 0.337 210 Y C -1.082 174.601 175.900 -0.361 0.000 0.965 210 Y CA -1.046 56.821 58.100 -0.388 0.000 1.091 210 Y CB 1.760 40.097 38.460 -0.205 0.000 1.182 210 Y HN 0.483 nan 8.280 nan 0.000 0.450 211 F N 2.048 121.971 119.950 -0.044 0.000 2.445 211 F HA 0.373 4.900 4.527 0.002 0.000 0.359 211 F C 0.697 176.523 175.800 0.044 0.000 1.101 211 F CA -0.744 57.185 58.000 -0.119 0.000 1.177 211 F CB 0.687 39.462 39.000 -0.375 0.000 1.110 211 F HN 0.309 nan 8.300 nan 0.000 0.522 212 T N 2.010 116.726 114.554 0.271 0.000 2.916 212 T HA 0.778 5.129 4.350 0.002 0.000 0.292 212 T C -1.382 173.447 174.700 0.215 0.000 1.055 212 T CA -0.899 61.330 62.100 0.215 0.000 1.009 212 T CB 1.907 70.905 68.868 0.217 0.000 1.118 212 T HN 0.464 nan 8.240 nan 0.000 0.497 213 L N 1.746 123.024 121.223 0.091 0.000 2.385 213 L HA 0.692 5.033 4.340 0.002 0.000 0.273 213 L C -2.006 174.801 176.870 -0.106 0.000 0.990 213 L CA -0.880 53.962 54.840 0.004 0.000 0.821 213 L CB 1.467 43.426 42.059 -0.167 0.000 1.279 213 L HN 0.838 nan 8.230 nan 0.000 0.412 214 Y N 2.753 123.011 120.300 -0.069 0.000 2.364 214 Y HA 0.711 5.262 4.550 0.002 0.000 0.340 214 Y C 0.122 176.037 175.900 0.025 0.000 0.975 214 Y CA -0.369 57.694 58.100 -0.062 0.000 1.089 214 Y CB 2.465 40.908 38.460 -0.029 0.000 1.192 214 Y HN 0.579 nan 8.280 nan 0.000 0.454 215 T N 3.621 118.156 114.554 -0.031 0.000 2.893 215 T HA 0.297 4.648 4.350 0.002 0.000 0.291 215 T C -0.748 174.019 174.700 0.112 0.000 1.028 215 T CA -1.199 60.922 62.100 0.034 0.000 0.995 215 T CB 1.211 70.006 68.868 -0.121 0.000 1.051 215 T HN 0.372 nan 8.240 nan 0.000 0.470 216 K N 2.332 122.780 120.400 0.079 0.000 2.484 216 K HA 0.069 4.390 4.320 0.002 0.000 0.280 216 K C 0.343 177.024 176.600 0.135 0.000 1.013 216 K CA 0.308 56.492 56.287 -0.171 0.000 1.029 216 K CB 0.449 32.810 32.500 -0.233 0.000 0.902 216 K HN 0.404 nan 8.250 nan 0.000 0.481 217 K N 2.141 122.614 120.400 0.122 0.000 2.380 217 K HA 0.007 4.328 4.320 0.002 0.000 0.267 217 K C 0.214 176.844 176.600 0.050 0.000 0.990 217 K CA -0.607 55.781 56.287 0.168 0.000 0.946 217 K CB 0.322 32.865 32.500 0.072 0.000 0.937 217 K HN 0.223 nan 8.250 nan 0.000 0.491 218 L N 2.599 123.828 121.223 0.010 0.000 2.506 218 L HA -0.009 4.332 4.340 0.002 0.000 0.281 218 L C 0.346 177.217 176.870 0.002 0.000 1.228 218 L CA 1.054 55.900 54.840 0.009 0.000 0.850 218 L CB 0.034 42.091 42.059 -0.004 0.000 1.110 218 L HN 0.649 nan 8.230 nan 0.000 0.496 219 E N 1.493 121.710 120.200 0.028 0.000 2.238 219 E HA 0.297 4.648 4.350 0.002 0.000 0.267 219 E C -0.900 175.770 176.600 0.116 0.000 0.887 219 E CA -0.929 55.493 56.400 0.037 0.000 0.769 219 E CB 1.508 31.232 29.700 0.039 0.000 1.187 219 E HN 0.424 nan 8.360 nan 0.000 0.416 220 H N 0.818 119.845 119.070 -0.072 0.000 2.757 220 H HA 0.019 4.576 4.556 0.002 0.000 0.370 220 H C -0.475 174.722 175.328 -0.218 0.000 1.172 220 H CA 0.299 56.229 56.048 -0.197 0.000 1.426 220 H CB 0.381 29.931 29.762 -0.354 0.000 1.438 220 H HN 0.444 nan 8.280 nan 0.000 0.612 221 H N 3.340 122.281 119.070 -0.216 0.000 2.787 221 H HA 0.084 4.641 4.556 0.002 0.000 0.275 221 H C 0.289 175.516 175.328 -0.168 0.000 1.183 221 H CA -0.509 55.457 56.048 -0.137 0.000 1.290 221 H CB 0.039 29.759 29.762 -0.070 0.000 1.438 221 H HN 0.615 nan 8.280 nan 0.000 0.487 222 H N 3.084 122.301 119.070 0.244 0.000 2.418 222 H HA 0.013 4.570 4.556 0.002 0.000 0.300 222 H C 0.082 175.519 175.328 0.183 0.000 1.041 222 H CA 0.645 56.776 56.048 0.139 0.000 1.364 222 H CB 0.626 30.480 29.762 0.153 0.000 1.439 222 H HN 0.659 nan 8.280 nan 0.000 0.540 223 H N -0.588 118.673 119.070 0.318 0.000 3.086 223 H HA 0.250 4.807 4.556 0.002 0.000 0.353 223 H C -1.562 173.980 175.328 0.357 0.000 1.134 223 H CA -0.573 55.635 56.048 0.267 0.000 1.248 223 H CB 1.279 31.148 29.762 0.179 0.000 1.878 223 H HN 0.144 nan 8.280 nan 0.000 0.527 224 H N 3.497 122.381 119.070 -0.310 0.000 2.547 224 H HA 0.176 4.734 4.556 0.002 0.000 0.342 224 H C -0.923 174.117 175.328 -0.480 0.000 1.048 224 H CA -0.713 55.195 56.048 -0.233 0.000 1.204 224 H CB 0.823 30.537 29.762 -0.081 0.000 1.493 224 H HN 0.847 nan 8.280 nan 0.000 0.511 225 H N 4.731 123.425 119.070 -0.626 0.000 2.929 225 H HA 0.125 4.682 4.556 0.002 0.000 0.317 225 H C -0.647 174.446 175.328 -0.392 0.000 1.031 225 H CA 0.577 56.420 56.048 -0.341 0.000 1.466 225 H CB 0.101 29.705 29.762 -0.263 0.000 1.482 225 H HN 0.523 nan 8.280 nan 0.000 0.561 226 H N 4.251 122.912 119.070 -0.682 0.000 2.622 226 H HA 0.228 4.785 4.556 0.002 0.000 0.363 226 H C 0.204 175.110 175.328 -0.703 0.000 1.151 226 H CA -0.764 54.964 56.048 -0.533 0.000 1.184 226 H CB 1.149 30.802 29.762 -0.182 0.000 1.643 226 H HN 0.756 nan 8.280 nan 0.000 0.531 227 H N 0.000 119.012 119.070 -0.096 0.000 2.539 227 H HA 0.000 4.557 4.556 0.001 0.000 0.296 227 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 227 H CB 0.000 29.781 29.762 0.031 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496