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 2idj_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSVYRTRSLG VAAEGIPDQY ADGEAARVWQ LYIGDTRSRT AEYKAWLLGL DATA SEQUENCE LRQHGCHRVL DVACGTGVDS IMLVEEGFSV TSVDASDKML KYALKERWNR DATA SEQUENCE RKEPAFDKWV IEEANWLTLD KDVPAGDGFD AVICLGNSFA HLPDSKGDQS DATA SEQUENCE EHRLALKNIA SMVRPGGLLV IDHRNYDYIL STGCAPPGKN IYYKSXXXKD DATA SEQUENCE ITTSVLTVNN KAHMVTLDYT VQXXXXXXXX XXXFSKFRLS YYPHCLASFT DATA SEQUENCE ELVQEAFGGR CQHSVLGDFK PYRPGQAYVP CYFIHVLKKT G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 -0.001 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 3 S N -1.038 114.662 115.700 -0.000 0.000 2.618 3 S HA 0.773 5.236 4.470 -0.012 0.000 0.284 3 S C -0.178 174.423 174.600 0.001 0.000 1.102 3 S CA -0.437 57.763 58.200 0.000 0.000 0.984 3 S CB 1.520 64.720 63.200 -0.000 0.000 1.280 3 S HN 0.280 nan 8.310 nan 0.000 0.525 4 V N -1.505 118.411 119.914 0.002 0.000 2.444 4 V HA 0.839 4.952 4.120 -0.012 0.000 0.294 4 V C -0.456 175.640 176.094 0.003 0.000 1.022 4 V CA -1.001 61.302 62.300 0.004 0.000 0.850 4 V CB -0.025 31.802 31.823 0.007 0.000 0.992 4 V HN 0.907 nan 8.190 nan 0.000 0.426 5 Y N 3.355 123.656 120.300 0.002 0.000 2.316 5 Y HA 0.787 5.330 4.550 -0.012 0.000 0.331 5 Y C 0.593 176.493 175.900 0.000 0.000 1.083 5 Y CA -1.155 56.945 58.100 0.000 0.000 1.206 5 Y CB 0.657 39.116 38.460 -0.002 0.000 1.195 5 Y HN 0.929 nan 8.280 nan 0.000 0.497 6 R N 2.160 122.659 120.500 -0.001 0.000 2.536 6 R HA 0.376 4.709 4.340 -0.012 0.000 0.279 6 R C 0.850 177.144 176.300 -0.011 0.000 1.001 6 R CA -0.134 55.964 56.100 -0.003 0.000 1.027 6 R CB 1.443 31.741 30.300 -0.002 0.000 1.096 6 R HN 0.884 nan 8.270 nan 0.000 0.502 7 T N 1.275 115.819 114.554 -0.017 0.000 2.812 7 T HA -0.083 4.259 4.350 -0.012 0.000 0.264 7 T C 0.406 175.090 174.700 -0.027 0.000 1.042 7 T CA 1.284 63.371 62.100 -0.022 0.000 1.140 7 T CB 0.038 68.890 68.868 -0.028 0.000 0.870 7 T HN 0.560 nan 8.240 nan 0.000 0.445 8 R N 0.047 120.527 120.500 -0.033 0.000 2.698 8 R HA 0.628 4.961 4.340 -0.012 0.000 0.275 8 R C -1.019 175.261 176.300 -0.033 0.000 1.001 8 R CA -0.673 55.406 56.100 -0.036 0.000 0.896 8 R CB 1.176 31.448 30.300 -0.047 0.000 1.218 8 R HN -0.138 nan 8.270 nan 0.000 0.462 9 S N 2.408 118.092 115.700 -0.027 0.000 2.558 9 S HA 0.048 4.510 4.470 -0.012 0.000 0.291 9 S C 0.609 175.194 174.600 -0.024 0.000 1.306 9 S CA -0.387 57.801 58.200 -0.020 0.000 1.056 9 S CB 0.150 63.340 63.200 -0.017 0.000 0.836 9 S HN 0.350 nan 8.310 nan 0.000 0.504 10 L N 2.110 123.326 121.223 -0.010 0.000 2.485 10 L HA 0.269 4.601 4.340 -0.012 0.000 0.275 10 L C 1.606 178.469 176.870 -0.011 0.000 1.207 10 L CA 0.621 55.460 54.840 -0.002 0.000 0.855 10 L CB -0.262 41.812 42.059 0.025 0.000 1.114 10 L HN 1.039 nan 8.230 nan 0.000 0.485 11 G N 2.289 111.079 108.800 -0.017 0.000 2.184 11 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.264 11 G HA3 -0.240 3.713 3.960 -0.012 0.000 0.264 11 G C -0.021 174.860 174.900 -0.031 0.000 0.975 11 G CA 0.066 45.154 45.100 -0.021 0.000 0.642 11 G HN 0.392 nan 8.290 nan 0.000 0.536 12 V N 0.822 120.713 119.914 -0.039 0.000 2.427 12 V HA 0.791 4.904 4.120 -0.012 0.000 0.286 12 V C 0.710 176.774 176.094 -0.050 0.000 1.034 12 V CA -0.073 62.203 62.300 -0.040 0.000 0.893 12 V CB 1.447 33.249 31.823 -0.035 0.000 0.982 12 V HN 0.979 nan 8.190 nan 0.000 0.452 13 A N 3.990 126.783 122.820 -0.045 0.000 2.288 13 A HA 1.014 5.326 4.320 -0.012 0.000 0.328 13 A C -0.164 177.393 177.584 -0.044 0.000 1.123 13 A CA -0.250 51.758 52.037 -0.049 0.000 0.861 13 A CB 1.577 20.549 19.000 -0.047 0.000 1.272 13 A HN 1.448 nan 8.150 nan 0.000 0.490 14 A N 0.595 123.388 122.820 -0.045 0.000 2.488 14 A HA 0.643 4.955 4.320 -0.012 0.000 0.298 14 A C -0.888 176.673 177.584 -0.038 0.000 1.044 14 A CA -0.634 51.380 52.037 -0.039 0.000 0.693 14 A CB 0.645 19.621 19.000 -0.039 0.000 1.272 14 A HN 0.781 nan 8.150 nan 0.000 0.402 15 E N 0.398 120.577 120.200 -0.035 0.000 2.442 15 E HA 0.394 4.737 4.350 -0.012 0.000 0.262 15 E C 1.291 177.872 176.600 -0.031 0.000 1.004 15 E CA 1.720 58.100 56.400 -0.034 0.000 0.928 15 E CB 0.409 30.090 29.700 -0.031 0.000 0.937 15 E HN 1.745 nan 8.360 nan 0.000 0.446 16 G N 1.922 110.704 108.800 -0.031 0.000 2.241 16 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.244 16 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.244 16 G C 0.288 175.171 174.900 -0.028 0.000 0.998 16 G CA 0.272 45.356 45.100 -0.027 0.000 0.621 16 G HN 0.623 nan 8.290 nan 0.000 0.519 17 I N -1.376 119.175 120.570 -0.033 0.000 2.689 17 I HA 0.771 4.933 4.170 -0.012 0.000 0.299 17 I C -2.474 173.619 176.117 -0.040 0.000 1.059 17 I CA -2.951 58.328 61.300 -0.035 0.000 1.055 17 I CB 1.822 39.798 38.000 -0.040 0.000 1.243 17 I HN -0.122 nan 8.210 nan 0.000 0.425 18 P HA 0.162 nan 4.420 nan 0.000 0.269 18 P C -0.939 176.327 177.300 -0.056 0.000 1.215 18 P CA -0.039 63.039 63.100 -0.036 0.000 0.780 18 P CB 0.409 32.095 31.700 -0.023 0.000 0.898 19 D N 1.045 121.413 120.400 -0.053 0.000 2.361 19 D HA 0.010 4.642 4.640 -0.012 0.000 0.239 19 D C 0.283 176.510 176.300 -0.122 0.000 1.200 19 D CA 0.124 54.079 54.000 -0.076 0.000 0.915 19 D CB 0.344 41.114 40.800 -0.050 0.000 1.170 19 D HN 0.388 nan 8.370 nan 0.000 0.444 20 Q N 0.201 119.874 119.800 -0.212 0.000 2.274 20 Q HA 0.008 4.341 4.340 -0.012 0.000 0.280 20 Q C -0.320 175.445 176.000 -0.392 0.000 1.047 20 Q CA 0.193 55.707 55.803 -0.481 0.000 0.907 20 Q CB 0.109 28.417 28.738 -0.717 0.000 1.171 20 Q HN 0.419 nan 8.270 nan 0.000 0.381 21 Y N -0.856 119.438 120.300 -0.011 0.000 4.929 21 Y HA -0.361 4.182 4.550 -0.010 0.000 0.253 21 Y C 1.400 177.301 175.900 0.002 0.000 0.946 21 Y CA 0.544 58.639 58.100 -0.009 0.000 1.905 21 Y CB -2.309 36.135 38.460 -0.026 0.000 1.400 21 Y HN 0.760 nan 8.280 nan 0.000 0.531 22 A N 0.071 122.947 122.820 0.093 0.000 2.015 22 A HA 0.120 4.433 4.320 -0.012 0.000 0.219 22 A C 1.733 179.374 177.584 0.095 0.000 1.163 22 A CA 1.985 54.075 52.037 0.088 0.000 0.646 22 A CB -0.856 18.173 19.000 0.047 0.000 0.806 22 A HN 0.740 nan 8.150 nan 0.000 0.448 23 D N -0.497 119.950 120.400 0.078 0.000 2.424 23 D HA 0.456 5.089 4.640 -0.012 0.000 0.220 23 D C 0.802 177.154 176.300 0.086 0.000 1.150 23 D CA 0.427 54.471 54.000 0.074 0.000 0.831 23 D CB -0.296 40.532 40.800 0.047 0.000 0.981 23 D HN 0.652 nan 8.370 nan 0.000 0.500 24 G N -1.102 107.764 108.800 0.110 0.000 2.636 24 G HA2 0.397 4.350 3.960 -0.012 0.000 0.246 24 G HA3 0.397 4.350 3.960 -0.012 0.000 0.246 24 G C 1.213 176.171 174.900 0.098 0.000 1.216 24 G CA 0.662 45.828 45.100 0.109 0.000 0.854 24 G HN 0.466 nan 8.290 nan 0.000 0.572 25 E N 0.016 120.271 120.200 0.090 0.000 2.051 25 E HA -0.082 4.261 4.350 -0.012 0.000 0.192 25 E C 2.762 179.434 176.600 0.120 0.000 0.991 25 E CA 2.348 58.807 56.400 0.098 0.000 0.799 25 E CB -0.789 28.965 29.700 0.090 0.000 0.748 25 E HN 0.961 nan 8.360 nan 0.000 0.449 26 A N 0.871 123.760 122.820 0.115 0.000 1.902 26 A HA 0.256 4.569 4.320 -0.012 0.000 0.217 26 A C 2.859 180.533 177.584 0.150 0.000 1.181 26 A CA 2.509 54.636 52.037 0.150 0.000 0.623 26 A CB -0.791 18.277 19.000 0.114 0.000 0.818 26 A HN 1.063 nan 8.150 nan 0.000 0.443 27 A N 0.061 122.953 122.820 0.120 0.000 1.908 27 A HA -0.218 4.094 4.320 -0.012 0.000 0.218 27 A C 2.230 179.939 177.584 0.210 0.000 1.181 27 A CA 1.741 53.883 52.037 0.174 0.000 0.627 27 A CB -0.489 18.602 19.000 0.151 0.000 0.818 27 A HN 0.598 nan 8.150 nan 0.000 0.445 28 R N -0.748 119.839 120.500 0.145 0.000 2.070 28 R HA -0.094 4.239 4.340 -0.012 0.000 0.233 28 R C 2.032 178.385 176.300 0.088 0.000 1.137 28 R CA 1.578 57.743 56.100 0.108 0.000 0.945 28 R CB -0.797 29.561 30.300 0.097 0.000 0.845 28 R HN 0.367 nan 8.270 nan 0.000 0.430 29 V N 0.024 120.013 119.914 0.126 0.000 2.332 29 V HA -0.248 3.865 4.120 -0.012 0.000 0.248 29 V C 1.923 178.050 176.094 0.056 0.000 1.055 29 V CA 1.780 64.168 62.300 0.147 0.000 1.038 29 V CB -0.586 31.395 31.823 0.262 0.000 0.651 29 V HN 0.511 nan 8.190 nan 0.000 0.450 30 W N 0.823 121.938 121.300 -0.309 0.000 2.374 30 W HA -0.201 4.451 4.660 -0.014 0.000 0.288 30 W C 2.400 178.705 176.519 -0.357 0.000 1.218 30 W CA 1.789 58.668 57.345 -0.777 0.000 1.245 30 W CB -0.211 28.735 29.460 -0.856 0.000 1.126 30 W HN 0.202 nan 8.180 nan 0.000 0.545 31 Q N 0.285 119.907 119.800 -0.297 0.000 2.050 31 Q HA -0.189 4.143 4.340 -0.012 0.000 0.202 31 Q C 2.344 178.102 176.000 -0.403 0.000 0.980 31 Q CA 2.738 58.285 55.803 -0.427 0.000 0.840 31 Q CB -0.715 27.945 28.738 -0.129 0.000 0.898 31 Q HN 0.394 nan 8.270 nan 0.000 0.424 32 L N -0.866 120.236 121.223 -0.203 0.000 2.079 32 L HA -0.221 4.112 4.340 -0.012 0.000 0.210 32 L C 2.192 178.963 176.870 -0.164 0.000 1.081 32 L CA 1.436 56.196 54.840 -0.134 0.000 0.752 32 L CB -0.685 41.362 42.059 -0.018 0.000 0.896 32 L HN 0.349 nan 8.230 nan 0.000 0.433 33 Y N 1.701 121.812 120.300 -0.315 0.000 2.070 33 Y HA -0.277 4.265 4.550 -0.013 0.000 0.280 33 Y C 2.516 178.165 175.900 -0.418 0.000 1.148 33 Y CA 2.038 59.960 58.100 -0.297 0.000 1.125 33 Y CB -0.366 37.926 38.460 -0.281 0.000 0.975 33 Y HN 0.185 nan 8.280 nan 0.000 0.492 34 I N -1.833 118.274 120.570 -0.771 0.000 2.614 34 I HA 0.011 4.174 4.170 -0.012 0.000 0.258 34 I C 2.198 177.946 176.117 -0.616 0.000 1.189 34 I CA 1.673 62.492 61.300 -0.803 0.000 1.462 34 I CB -0.991 36.437 38.000 -0.954 0.000 1.092 34 I HN 0.240 nan 8.210 nan 0.000 0.442 35 G N 0.732 109.216 108.800 -0.527 0.000 2.453 35 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.215 35 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.215 35 G C 0.774 175.515 174.900 -0.264 0.000 1.147 35 G CA 0.648 45.525 45.100 -0.373 0.000 0.802 35 G HN 0.455 nan 8.290 nan 0.000 0.535 36 D N -0.467 119.776 120.400 -0.263 0.000 2.706 36 D HA 0.249 4.881 4.640 -0.012 0.000 0.236 36 D C 1.162 177.309 176.300 -0.255 0.000 1.231 36 D CA 0.289 54.179 54.000 -0.184 0.000 0.828 36 D CB -0.039 40.696 40.800 -0.108 0.000 1.015 36 D HN 0.100 nan 8.370 nan 0.000 0.484 37 T N -2.773 111.586 114.554 -0.325 0.000 3.252 37 T HA 0.143 4.486 4.350 -0.012 0.000 0.295 37 T C 1.822 176.408 174.700 -0.190 0.000 0.897 37 T CA 0.636 62.490 62.100 -0.410 0.000 0.905 37 T CB -0.041 68.346 68.868 -0.801 0.000 1.202 37 T HN 0.108 nan 8.240 nan 0.000 0.592 38 R N 0.869 121.285 120.500 -0.141 0.000 2.241 38 R HA 0.290 4.623 4.340 -0.012 0.000 0.224 38 R C 1.433 177.756 176.300 0.038 0.000 1.101 38 R CA 1.349 57.425 56.100 -0.040 0.000 0.995 38 R CB -1.081 29.186 30.300 -0.055 0.000 0.870 38 R HN 0.365 nan 8.270 nan 0.000 0.463 39 S N 1.812 117.534 115.700 0.037 0.000 2.473 39 S HA 0.327 4.790 4.470 -0.012 0.000 0.312 39 S C -0.265 174.433 174.600 0.163 0.000 1.087 39 S CA -0.822 57.426 58.200 0.081 0.000 1.077 39 S CB -0.075 63.157 63.200 0.055 0.000 1.065 39 S HN 0.501 nan 8.310 nan 0.000 0.510 40 R N 2.294 122.908 120.500 0.191 0.000 2.738 40 R HA 0.286 4.618 4.340 -0.012 0.000 0.275 40 R C 0.451 176.864 176.300 0.188 0.000 1.121 40 R CA -0.175 56.082 56.100 0.262 0.000 1.207 40 R CB -0.189 30.314 30.300 0.338 0.000 1.141 40 R HN 0.462 nan 8.270 nan 0.000 0.571 41 T N 0.816 115.482 114.554 0.186 0.000 2.909 41 T HA 0.257 4.599 4.350 -0.012 0.000 0.286 41 T C 1.395 176.134 174.700 0.065 0.000 1.002 41 T CA 0.040 62.209 62.100 0.115 0.000 1.074 41 T CB 1.623 70.550 68.868 0.098 0.000 0.984 41 T HN 0.574 nan 8.240 nan 0.000 0.495 42 A N 2.533 125.368 122.820 0.026 0.000 1.908 42 A HA -0.143 4.170 4.320 -0.012 0.000 0.218 42 A C 2.057 179.602 177.584 -0.066 0.000 1.181 42 A CA 1.702 53.727 52.037 -0.021 0.000 0.627 42 A CB -0.579 18.414 19.000 -0.011 0.000 0.818 42 A HN 0.946 nan 8.150 nan 0.000 0.445 43 E N -1.635 118.535 120.200 -0.051 0.000 2.051 43 E HA -0.232 4.111 4.350 -0.012 0.000 0.192 43 E C 1.947 178.352 176.600 -0.324 0.000 0.991 43 E CA 1.539 57.867 56.400 -0.119 0.000 0.799 43 E CB -0.387 29.297 29.700 -0.026 0.000 0.748 43 E HN 0.791 nan 8.360 nan 0.000 0.449 44 Y N 1.858 121.882 120.300 -0.460 0.000 2.114 44 Y HA -0.290 4.252 4.550 -0.013 0.000 0.284 44 Y C 2.529 178.223 175.900 -0.343 0.000 1.143 44 Y CA 2.459 60.167 58.100 -0.654 0.000 1.135 44 Y CB -0.846 37.399 38.460 -0.357 0.000 0.980 44 Y HN -0.072 nan 8.280 nan 0.000 0.499 45 K N 0.709 120.828 120.400 -0.469 0.000 2.074 45 K HA -0.074 4.239 4.320 -0.012 0.000 0.209 45 K C 2.401 178.769 176.600 -0.386 0.000 1.048 45 K CA 1.980 57.968 56.287 -0.497 0.000 0.926 45 K CB -1.730 30.620 32.500 -0.250 0.000 0.713 45 K HN 0.668 nan 8.250 nan 0.000 0.444 46 A N -0.167 122.491 122.820 -0.271 0.000 1.858 46 A HA -0.054 4.259 4.320 -0.012 0.000 0.216 46 A C 2.215 179.661 177.584 -0.231 0.000 1.190 46 A CA 1.851 53.767 52.037 -0.202 0.000 0.617 46 A CB -0.948 17.973 19.000 -0.131 0.000 0.827 46 A HN 0.904 nan 8.150 nan 0.000 0.443 47 W N 0.540 121.586 121.300 -0.423 0.000 2.333 47 W HA -0.196 4.457 4.660 -0.012 0.000 0.316 47 W C 1.702 178.049 176.519 -0.286 0.000 1.215 47 W CA 1.964 59.082 57.345 -0.378 0.000 1.278 47 W CB -0.658 28.414 29.460 -0.646 0.000 1.154 47 W HN 0.285 nan 8.180 nan 0.000 0.486 48 L N 0.851 121.558 121.223 -0.860 0.000 1.994 48 L HA -0.174 4.159 4.340 -0.012 0.000 0.208 48 L C 2.499 178.943 176.870 -0.711 0.000 1.071 48 L CA 2.134 56.334 54.840 -1.066 0.000 0.745 48 L CB -1.359 40.199 42.059 -0.835 0.000 0.892 48 L HN 0.157 nan 8.230 nan 0.000 0.431 49 L N -0.811 120.123 121.223 -0.481 0.000 2.012 49 L HA -0.178 4.155 4.340 -0.012 0.000 0.210 49 L C 2.509 179.263 176.870 -0.193 0.000 1.073 49 L CA 1.511 56.193 54.840 -0.264 0.000 0.748 49 L CB -1.436 40.528 42.059 -0.158 0.000 0.891 49 L HN 0.480 nan 8.230 nan 0.000 0.431 50 G N -0.076 108.581 108.800 -0.238 0.000 2.421 50 G HA2 -0.285 3.668 3.960 -0.012 0.000 0.216 50 G HA3 -0.285 3.668 3.960 -0.012 0.000 0.216 50 G C 1.569 176.359 174.900 -0.184 0.000 1.171 50 G CA 0.797 45.796 45.100 -0.168 0.000 0.775 50 G HN 0.212 nan 8.290 nan 0.000 0.543 51 L N 0.525 121.533 121.223 -0.359 0.000 1.997 51 L HA -0.072 4.261 4.340 -0.012 0.000 0.216 51 L C 2.739 179.567 176.870 -0.071 0.000 1.074 51 L CA 1.659 56.328 54.840 -0.286 0.000 0.763 51 L CB -0.463 41.177 42.059 -0.698 0.000 0.890 51 L HN 0.221 nan 8.230 nan 0.000 0.434 52 L N -1.125 120.005 121.223 -0.154 0.000 2.201 52 L HA -0.150 4.182 4.340 -0.012 0.000 0.212 52 L C 2.779 179.728 176.870 0.131 0.000 1.105 52 L CA 0.570 55.404 54.840 -0.011 0.000 0.775 52 L CB -0.555 41.416 42.059 -0.147 0.000 0.913 52 L HN 0.284 nan 8.230 nan 0.000 0.440 53 R N 0.739 121.292 120.500 0.088 0.000 2.070 53 R HA -0.180 4.152 4.340 -0.012 0.000 0.232 53 R C 2.022 178.333 176.300 0.018 0.000 1.138 53 R CA 1.610 57.752 56.100 0.070 0.000 0.936 53 R CB -0.912 29.397 30.300 0.015 0.000 0.839 53 R HN 0.579 nan 8.270 nan 0.000 0.429 54 Q N 0.141 119.914 119.800 -0.047 0.000 2.615 54 Q HA -0.107 4.226 4.340 -0.012 0.000 0.220 54 Q C 0.488 176.313 176.000 -0.292 0.000 0.981 54 Q CA 1.324 57.033 55.803 -0.157 0.000 0.939 54 Q CB -0.094 28.519 28.738 -0.209 0.000 0.982 54 Q HN 0.459 nan 8.270 nan 0.000 0.550 55 H N -0.768 118.304 119.070 0.004 0.000 3.360 55 H HA 0.220 4.769 4.556 -0.012 0.000 0.262 55 H C 0.617 175.960 175.328 0.025 0.000 1.149 55 H CA 0.413 56.467 56.048 0.011 0.000 1.181 55 H CB 1.445 31.212 29.762 0.007 0.000 1.564 55 H HN 0.446 nan 8.280 nan 0.000 0.565 56 G N 1.881 110.754 108.800 0.121 0.000 2.326 56 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.286 56 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.286 56 G C -0.198 174.783 174.900 0.136 0.000 1.096 56 G CA 0.268 45.425 45.100 0.094 0.000 1.003 56 G HN 0.359 nan 8.290 nan 0.000 0.503 57 C N 0.471 119.886 119.300 0.191 0.000 2.298 57 C HA 0.693 5.146 4.460 -0.012 0.000 0.323 57 C C 1.201 176.408 174.990 0.361 0.000 1.284 57 C CA -0.509 58.648 59.018 0.232 0.000 1.577 57 C CB 1.166 29.019 27.740 0.188 0.000 2.249 57 C HN 0.670 nan 8.230 nan 0.000 0.497 58 H N 1.526 120.714 119.070 0.198 0.000 2.545 58 H HA 0.254 4.803 4.556 -0.012 0.000 0.251 58 H C 0.484 175.963 175.328 0.251 0.000 0.934 58 H CA 0.021 56.189 56.048 0.200 0.000 1.116 58 H CB 0.453 30.236 29.762 0.036 0.000 1.439 58 H HN 0.543 nan 8.280 nan 0.000 0.445 59 R N 2.273 122.856 120.500 0.139 0.000 2.248 59 R HA 0.289 4.621 4.340 -0.012 0.000 0.337 59 R C -0.899 175.557 176.300 0.260 0.000 1.106 59 R CA -0.280 55.903 56.100 0.137 0.000 0.959 59 R CB 1.430 31.793 30.300 0.104 0.000 1.075 59 R HN -0.035 nan 8.270 nan 0.000 0.480 60 V N 4.723 124.751 119.914 0.190 0.000 2.547 60 V HA 0.339 4.452 4.120 -0.012 0.000 0.299 60 V C -0.434 175.708 176.094 0.080 0.000 1.040 60 V CA -0.941 61.424 62.300 0.108 0.000 0.913 60 V CB 1.836 33.607 31.823 -0.087 0.000 0.992 60 V HN 0.463 nan 8.190 nan 0.000 0.449 61 L N 3.710 124.852 121.223 -0.134 0.000 2.343 61 L HA 0.597 4.930 4.340 -0.012 0.000 0.278 61 L C -0.618 176.158 176.870 -0.157 0.000 0.996 61 L CA 0.005 54.615 54.840 -0.384 0.000 0.831 61 L CB 1.470 42.859 42.059 -1.115 0.000 1.232 61 L HN 0.662 nan 8.230 nan 0.000 0.413 62 D N 3.819 124.198 120.400 -0.034 0.000 2.396 62 D HA 0.150 4.783 4.640 -0.012 0.000 0.225 62 D C 0.867 177.232 176.300 0.109 0.000 1.121 62 D CA -0.175 53.861 54.000 0.060 0.000 0.853 62 D CB 1.527 42.396 40.800 0.115 0.000 1.043 62 D HN 0.452 nan 8.370 nan 0.000 0.500 63 V N 1.932 121.943 119.914 0.162 0.000 3.646 63 V HA 0.423 4.536 4.120 -0.012 0.000 0.277 63 V C 0.895 177.278 176.094 0.481 0.000 1.274 63 V CA 0.552 63.042 62.300 0.316 0.000 1.164 63 V CB -0.323 31.749 31.823 0.414 0.000 0.926 63 V HN 0.509 nan 8.190 nan 0.000 0.442 64 A N -1.235 121.807 122.820 0.371 0.000 2.806 64 A HA 0.357 4.669 4.320 -0.012 0.000 0.266 64 A C 1.270 179.013 177.584 0.264 0.000 0.926 64 A CA 0.406 52.670 52.037 0.378 0.000 1.068 64 A CB -0.371 18.923 19.000 0.490 0.000 1.189 64 A HN 0.435 nan 8.150 nan 0.000 0.481 65 C N -0.086 119.341 119.300 0.212 0.000 2.347 65 C HA 0.062 4.515 4.460 -0.012 0.000 0.270 65 C C 2.293 177.411 174.990 0.213 0.000 1.145 65 C CA 2.541 61.683 59.018 0.207 0.000 1.802 65 C CB -1.223 26.621 27.740 0.173 0.000 2.084 65 C HN 2.133 nan 8.230 nan 0.000 0.446 66 G N -0.898 108.016 108.800 0.190 0.000 2.564 66 G HA2 -0.359 3.593 3.960 -0.012 0.000 0.273 66 G HA3 -0.359 3.593 3.960 -0.012 0.000 0.273 66 G C 0.789 175.804 174.900 0.192 0.000 1.242 66 G CA 1.466 46.681 45.100 0.192 0.000 0.951 66 G HN 1.492 nan 8.290 nan 0.000 0.564 67 T N -1.117 113.538 114.554 0.167 0.000 3.227 67 T HA 0.399 4.742 4.350 -0.012 0.000 0.257 67 T C 2.384 177.232 174.700 0.246 0.000 1.162 67 T CA 1.458 63.668 62.100 0.184 0.000 1.051 67 T CB -0.364 68.529 68.868 0.042 0.000 0.953 67 T HN 2.745 nan 8.240 nan 0.000 0.535 68 G N 0.459 109.422 108.800 0.270 0.000 2.155 68 G HA2 -0.317 3.635 3.960 -0.012 0.000 0.257 68 G HA3 -0.317 3.635 3.960 -0.012 0.000 0.257 68 G C 0.871 175.923 174.900 0.253 0.000 0.983 68 G CA 0.234 45.553 45.100 0.366 0.000 0.676 68 G HN 0.539 nan 8.290 nan 0.000 0.528 69 V N 0.456 120.481 119.914 0.185 0.000 2.287 69 V HA -0.218 3.894 4.120 -0.012 0.000 0.248 69 V C 2.630 178.786 176.094 0.103 0.000 1.053 69 V CA 2.685 65.067 62.300 0.135 0.000 1.027 69 V CB -0.341 31.561 31.823 0.130 0.000 0.646 69 V HN 0.493 nan 8.190 nan 0.000 0.447 70 D N -0.152 120.330 120.400 0.136 0.000 2.084 70 D HA -0.111 4.521 4.640 -0.012 0.000 0.196 70 D C 2.441 178.718 176.300 -0.038 0.000 0.985 70 D CA 1.678 55.731 54.000 0.088 0.000 0.826 70 D CB -0.235 40.666 40.800 0.169 0.000 0.978 70 D HN 0.371 nan 8.370 nan 0.000 0.456 71 S N 0.640 116.337 115.700 -0.005 0.000 2.383 71 S HA -0.113 4.350 4.470 -0.012 0.000 0.229 71 S C 2.204 176.515 174.600 -0.482 0.000 1.030 71 S CA 0.489 58.602 58.200 -0.144 0.000 1.002 71 S CB -0.194 63.089 63.200 0.139 0.000 0.829 71 S HN 0.257 nan 8.310 nan 0.000 0.467 72 I N 1.203 121.528 120.570 -0.409 0.000 2.208 72 I HA -0.253 3.910 4.170 -0.012 0.000 0.245 72 I C 2.516 178.420 176.117 -0.354 0.000 1.097 72 I CA 1.304 62.301 61.300 -0.504 0.000 1.363 72 I CB -0.324 37.615 38.000 -0.102 0.000 1.051 72 I HN 0.371 nan 8.210 nan 0.000 0.413 73 M N 0.776 120.251 119.600 -0.208 0.000 2.080 73 M HA -0.237 4.236 4.480 -0.012 0.000 0.260 73 M C 2.289 178.476 176.300 -0.188 0.000 1.068 73 M CA 1.947 57.152 55.300 -0.158 0.000 1.109 73 M CB -0.053 32.462 32.600 -0.141 0.000 1.342 73 M HN 0.191 nan 8.290 nan 0.000 0.405 74 L N -0.488 120.580 121.223 -0.258 0.000 2.131 74 L HA -0.178 4.155 4.340 -0.012 0.000 0.210 74 L C 2.328 179.125 176.870 -0.123 0.000 1.092 74 L CA 0.742 55.455 54.840 -0.212 0.000 0.759 74 L CB -0.758 41.065 42.059 -0.394 0.000 0.903 74 L HN 0.227 nan 8.230 nan 0.000 0.435 75 V N -0.065 119.605 119.914 -0.407 0.000 2.307 75 V HA -0.241 3.872 4.120 -0.012 0.000 0.245 75 V C 2.298 178.173 176.094 -0.365 0.000 1.045 75 V CA 1.667 63.650 62.300 -0.529 0.000 1.024 75 V CB -0.427 30.733 31.823 -1.104 0.000 0.651 75 V HN 0.452 nan 8.190 nan 0.000 0.449 76 E N -0.141 119.878 120.200 -0.302 0.000 2.204 76 E HA -0.172 4.171 4.350 -0.012 0.000 0.195 76 E C 1.430 178.003 176.600 -0.045 0.000 0.990 76 E CA 0.773 57.112 56.400 -0.101 0.000 0.821 76 E CB -0.027 29.664 29.700 -0.015 0.000 0.750 76 E HN 0.521 nan 8.360 nan 0.000 0.477 77 E N -0.177 120.018 120.200 -0.009 0.000 2.335 77 E HA 0.070 4.413 4.350 -0.012 0.000 0.191 77 E C 0.764 177.323 176.600 -0.068 0.000 1.077 77 E CA 0.212 56.633 56.400 0.035 0.000 1.010 77 E CB 0.414 30.238 29.700 0.206 0.000 1.141 77 E HN 0.362 nan 8.360 nan 0.000 0.452 78 G N 1.068 109.824 108.800 -0.074 0.000 2.187 78 G HA2 -0.323 3.630 3.960 -0.012 0.000 0.261 78 G HA3 -0.323 3.630 3.960 -0.012 0.000 0.261 78 G C 0.136 174.965 174.900 -0.119 0.000 1.000 78 G CA 0.252 45.293 45.100 -0.099 0.000 0.718 78 G HN 0.256 nan 8.290 nan 0.000 0.519 79 F N 0.420 120.284 119.950 -0.144 0.000 2.380 79 F HA 0.570 5.089 4.527 -0.013 0.000 0.325 79 F C 1.281 176.808 175.800 -0.455 0.000 1.136 79 F CA 0.189 57.989 58.000 -0.333 0.000 1.171 79 F CB 1.508 40.355 39.000 -0.255 0.000 1.230 79 F HN 0.016 nan 8.300 nan 0.000 0.554 80 S N 2.254 117.622 115.700 -0.552 0.000 2.955 80 S HA 0.426 4.889 4.470 -0.012 0.000 0.294 80 S C -0.844 173.740 174.600 -0.027 0.000 1.198 80 S CA -0.681 57.365 58.200 -0.256 0.000 1.008 80 S CB -0.776 62.270 63.200 -0.256 0.000 1.279 80 S HN 0.353 nan 8.310 nan 0.000 0.508 81 V N 4.736 124.658 119.914 0.014 0.000 2.546 81 V HA 0.421 4.533 4.120 -0.012 0.000 0.284 81 V C 0.518 176.784 176.094 0.287 0.000 1.050 81 V CA -0.481 61.874 62.300 0.091 0.000 0.981 81 V CB 1.482 33.250 31.823 -0.090 0.000 0.990 81 V HN 0.714 nan 8.190 nan 0.000 0.474 82 T N 3.464 118.178 114.554 0.268 0.000 2.934 82 T HA 0.301 4.644 4.350 -0.012 0.000 0.328 82 T C -0.072 174.739 174.700 0.186 0.000 1.068 82 T CA -0.251 62.008 62.100 0.264 0.000 1.018 82 T CB 0.848 69.908 68.868 0.320 0.000 1.009 82 T HN 0.660 nan 8.240 nan 0.000 0.471 83 S N 2.487 118.341 115.700 0.258 0.000 2.480 83 S HA 0.703 5.165 4.470 -0.012 0.000 0.286 83 S C -0.078 174.578 174.600 0.092 0.000 1.180 83 S CA -0.678 57.654 58.200 0.219 0.000 1.075 83 S CB 1.181 64.624 63.200 0.406 0.000 0.996 83 S HN 0.479 nan 8.310 nan 0.000 0.487 84 V N 2.815 122.782 119.914 0.088 0.000 3.007 84 V HA 0.677 4.790 4.120 -0.012 0.000 0.311 84 V C -0.759 175.369 176.094 0.056 0.000 1.120 84 V CA -0.691 61.642 62.300 0.054 0.000 0.980 84 V CB 2.394 34.246 31.823 0.048 0.000 1.033 84 V HN 0.876 nan 8.190 nan 0.000 0.429 85 D N 0.753 121.153 120.400 -0.000 0.000 2.648 85 D HA 0.520 5.153 4.640 -0.012 0.000 0.244 85 D C 0.186 176.421 176.300 -0.108 0.000 1.244 85 D CA 0.156 54.125 54.000 -0.052 0.000 0.772 85 D CB 2.670 43.476 40.800 0.011 0.000 1.379 85 D HN 0.569 nan 8.370 nan 0.000 0.428 86 A N 0.984 123.687 122.820 -0.194 0.000 2.147 86 A HA 0.117 4.430 4.320 -0.012 0.000 0.211 86 A C 0.949 178.465 177.584 -0.112 0.000 1.160 86 A CA 0.506 52.435 52.037 -0.181 0.000 0.781 86 A CB 0.159 18.989 19.000 -0.283 0.000 0.842 86 A HN 0.216 nan 8.150 nan 0.000 0.475 87 S N 0.648 116.299 115.700 -0.081 0.000 2.399 87 S HA 0.203 4.665 4.470 -0.012 0.000 0.301 87 S C 0.166 174.768 174.600 0.003 0.000 1.093 87 S CA -0.628 57.553 58.200 -0.032 0.000 1.077 87 S CB 0.084 63.285 63.200 0.003 0.000 0.980 87 S HN 0.365 nan 8.310 nan 0.000 0.494 88 D N 4.112 124.506 120.400 -0.010 0.000 2.178 88 D HA -0.108 4.524 4.640 -0.012 0.000 0.202 88 D C 1.665 177.975 176.300 0.017 0.000 0.974 88 D CA 0.916 54.911 54.000 -0.009 0.000 0.841 88 D CB 0.114 40.899 40.800 -0.026 0.000 0.953 88 D HN 0.656 nan 8.370 nan 0.000 0.478 89 K N 0.019 120.450 120.400 0.052 0.000 2.097 89 K HA -0.145 4.167 4.320 -0.012 0.000 0.206 89 K C 2.066 178.796 176.600 0.218 0.000 1.049 89 K CA 0.783 57.140 56.287 0.118 0.000 0.933 89 K CB 0.027 32.624 32.500 0.162 0.000 0.717 89 K HN -0.074 nan 8.250 nan 0.000 0.442 90 M N 0.380 120.113 119.600 0.222 0.000 2.064 90 M HA -0.109 4.364 4.480 -0.012 0.000 0.260 90 M C 1.711 178.148 176.300 0.227 0.000 1.073 90 M CA 1.165 56.630 55.300 0.274 0.000 1.124 90 M CB -0.302 32.418 32.600 0.200 0.000 1.326 90 M HN 0.094 nan 8.290 nan 0.000 0.410 91 L N 0.516 121.807 121.223 0.114 0.000 2.089 91 L HA -0.277 4.056 4.340 -0.012 0.000 0.213 91 L C 2.242 179.120 176.870 0.013 0.000 1.079 91 L CA 1.863 56.735 54.840 0.053 0.000 0.758 91 L CB -1.234 40.823 42.059 -0.002 0.000 0.891 91 L HN 0.406 nan 8.230 nan 0.000 0.433 92 K N -1.360 119.017 120.400 -0.039 0.000 2.089 92 K HA -0.269 4.043 4.320 -0.012 0.000 0.210 92 K C 2.176 178.651 176.600 -0.209 0.000 1.048 92 K CA 2.001 58.181 56.287 -0.178 0.000 0.926 92 K CB -0.300 32.011 32.500 -0.315 0.000 0.714 92 K HN 0.274 nan 8.250 nan 0.000 0.448 93 Y N 0.063 120.377 120.300 0.024 0.000 2.220 93 Y HA -0.065 4.480 4.550 -0.009 0.000 0.291 93 Y C 2.468 178.416 175.900 0.081 0.000 1.129 93 Y CA 1.108 59.232 58.100 0.040 0.000 1.161 93 Y CB -0.533 37.941 38.460 0.022 0.000 0.997 93 Y HN 0.195 nan 8.280 nan 0.000 0.522 94 A N 0.271 123.227 122.820 0.226 0.000 1.877 94 A HA -0.165 4.148 4.320 -0.012 0.000 0.216 94 A C 2.181 179.786 177.584 0.037 0.000 1.186 94 A CA 1.713 53.870 52.037 0.200 0.000 0.620 94 A CB -1.171 17.908 19.000 0.132 0.000 0.822 94 A HN 0.468 nan 8.150 nan 0.000 0.443 95 L N -0.893 120.301 121.223 -0.048 0.000 2.131 95 L HA -0.159 4.174 4.340 -0.012 0.000 0.210 95 L C 2.549 179.450 176.870 0.052 0.000 1.092 95 L CA 1.785 56.582 54.840 -0.072 0.000 0.759 95 L CB -0.329 41.674 42.059 -0.092 0.000 0.903 95 L HN 0.404 nan 8.230 nan 0.000 0.435 96 K N 0.014 120.452 120.400 0.064 0.000 2.155 96 K HA -0.211 4.101 4.320 -0.012 0.000 0.203 96 K C 2.093 178.816 176.600 0.205 0.000 1.052 96 K CA 1.066 57.419 56.287 0.110 0.000 0.948 96 K CB 0.174 32.700 32.500 0.043 0.000 0.728 96 K HN 0.058 nan 8.250 nan 0.000 0.448 97 E N 0.914 121.254 120.200 0.233 0.000 2.072 97 E HA -0.159 4.184 4.350 -0.012 0.000 0.191 97 E C 1.921 178.720 176.600 0.332 0.000 0.985 97 E CA 1.280 57.849 56.400 0.281 0.000 0.801 97 E CB -0.041 29.888 29.700 0.382 0.000 0.750 97 E HN 0.192 nan 8.360 nan 0.000 0.452 98 R N -0.436 120.318 120.500 0.424 0.000 2.096 98 R HA -0.155 4.178 4.340 -0.012 0.000 0.235 98 R C 2.314 178.796 176.300 0.304 0.000 1.127 98 R CA 1.624 58.018 56.100 0.491 0.000 0.968 98 R CB -0.663 29.794 30.300 0.261 0.000 0.861 98 R HN 0.458 nan 8.270 nan 0.000 0.440 99 W N 1.614 122.965 121.300 0.084 0.000 2.388 99 W HA -0.139 4.517 4.660 -0.006 0.000 0.294 99 W C 0.929 177.457 176.519 0.016 0.000 1.212 99 W CA 1.061 58.430 57.345 0.040 0.000 1.271 99 W CB -0.256 29.210 29.460 0.011 0.000 1.126 99 W HN 0.186 nan 8.180 nan 0.000 0.535 100 N N 0.786 119.520 118.700 0.056 0.000 2.188 100 N HA -0.125 4.607 4.740 -0.012 0.000 0.184 100 N C 1.261 176.639 175.510 -0.219 0.000 1.018 100 N CA 1.282 54.286 53.050 -0.077 0.000 0.858 100 N CB -0.467 38.030 38.487 0.017 0.000 0.989 100 N HN 0.293 nan 8.380 nan 0.000 0.426 101 R N 0.999 121.338 120.500 -0.269 0.000 2.515 101 R HA 0.194 4.527 4.340 -0.012 0.000 0.294 101 R C 1.563 177.682 176.300 -0.302 0.000 1.021 101 R CA -0.197 55.614 56.100 -0.481 0.000 1.081 101 R CB 0.299 29.887 30.300 -1.187 0.000 1.263 101 R HN 0.208 nan 8.270 nan 0.000 0.557 102 R N 1.321 121.687 120.500 -0.223 0.000 2.241 102 R HA -0.084 4.249 4.340 -0.012 0.000 0.224 102 R C 0.821 177.047 176.300 -0.123 0.000 1.101 102 R CA 1.124 57.136 56.100 -0.147 0.000 0.995 102 R CB 0.166 30.239 30.300 -0.379 0.000 0.870 102 R HN -0.082 nan 8.270 nan 0.000 0.463 103 K N 1.204 121.506 120.400 -0.164 0.000 2.217 103 K HA 0.004 4.317 4.320 -0.012 0.000 0.202 103 K C 0.081 176.660 176.600 -0.035 0.000 1.051 103 K CA 0.750 56.974 56.287 -0.106 0.000 0.952 103 K CB 0.010 32.438 32.500 -0.120 0.000 0.736 103 K HN 0.441 nan 8.250 nan 0.000 0.453 104 E N 1.834 122.025 120.200 -0.014 0.000 2.166 104 E HA 0.025 4.368 4.350 -0.012 0.000 0.279 104 E C -1.900 174.798 176.600 0.163 0.000 1.095 104 E CA -1.637 54.812 56.400 0.082 0.000 0.888 104 E CB 0.784 30.562 29.700 0.130 0.000 1.041 104 E HN -0.098 nan 8.360 nan 0.000 0.414 105 P HA -0.319 nan 4.420 nan 0.000 0.218 105 P C 0.994 178.373 177.300 0.131 0.000 1.150 105 P CA 1.613 64.774 63.100 0.100 0.000 0.841 105 P CB 0.237 31.976 31.700 0.064 0.000 0.784 106 A N -1.475 121.438 122.820 0.156 0.000 1.858 106 A HA -0.191 4.122 4.320 -0.012 0.000 0.216 106 A C 1.927 179.558 177.584 0.077 0.000 1.190 106 A CA 1.556 53.639 52.037 0.078 0.000 0.617 106 A CB -1.731 17.275 19.000 0.010 0.000 0.827 106 A HN 0.089 nan 8.150 nan 0.000 0.443 107 F N 0.046 120.054 119.950 0.097 0.000 2.186 107 F HA -0.112 4.407 4.527 -0.013 0.000 0.299 107 F C 2.008 177.945 175.800 0.229 0.000 1.090 107 F CA 1.529 59.654 58.000 0.208 0.000 1.307 107 F CB -0.685 38.428 39.000 0.189 0.000 1.019 107 F HN 0.348 nan 8.300 nan 0.000 0.489 108 D N 0.112 120.695 120.400 0.305 0.000 2.265 108 D HA -0.160 4.473 4.640 -0.012 0.000 0.208 108 D C 1.680 178.090 176.300 0.183 0.000 0.977 108 D CA 1.151 55.270 54.000 0.199 0.000 0.871 108 D CB -0.034 40.840 40.800 0.123 0.000 0.925 108 D HN 0.196 nan 8.370 nan 0.000 0.485 109 K N -0.995 119.517 120.400 0.186 0.000 2.393 109 K HA 0.023 4.336 4.320 -0.012 0.000 0.193 109 K C 0.001 176.739 176.600 0.229 0.000 1.026 109 K CA -0.473 55.912 56.287 0.163 0.000 1.064 109 K CB 0.277 32.849 32.500 0.119 0.000 0.833 109 K HN 0.209 nan 8.250 nan 0.000 0.521 110 W N 2.679 123.997 121.300 0.030 0.000 2.381 110 W HA 0.077 4.732 4.660 -0.009 0.000 0.321 110 W C -0.636 175.917 176.519 0.058 0.000 1.407 110 W CA -0.578 56.776 57.345 0.015 0.000 1.274 110 W CB 0.236 29.683 29.460 -0.021 0.000 1.310 110 W HN -0.346 nan 8.180 nan 0.000 0.551 111 V N 9.570 129.626 119.914 0.237 0.000 2.370 111 V HA 0.319 4.432 4.120 -0.012 0.000 0.279 111 V C 0.199 176.207 176.094 -0.143 0.000 1.029 111 V CA -0.702 61.616 62.300 0.031 0.000 0.870 111 V CB 0.836 32.730 31.823 0.119 0.000 0.984 111 V HN 0.297 nan 8.190 nan 0.000 0.451 112 I N 5.120 125.524 120.570 -0.275 0.000 2.418 112 I HA 0.576 4.738 4.170 -0.012 0.000 0.287 112 I C -0.334 175.704 176.117 -0.131 0.000 1.008 112 I CA -0.318 60.809 61.300 -0.289 0.000 1.104 112 I CB 1.667 39.362 38.000 -0.509 0.000 1.264 112 I HN 0.501 nan 8.210 nan 0.000 0.438 113 E N 4.607 124.770 120.200 -0.062 0.000 2.393 113 E HA 0.324 4.667 4.350 -0.012 0.000 0.273 113 E C -1.152 175.434 176.600 -0.022 0.000 0.918 113 E CA -0.765 55.616 56.400 -0.031 0.000 0.773 113 E CB 2.742 32.443 29.700 0.002 0.000 1.275 113 E HN 0.405 nan 8.360 nan 0.000 0.451 114 E N 1.104 121.290 120.200 -0.024 0.000 2.227 114 E HA 0.582 4.925 4.350 -0.012 0.000 0.282 114 E C -1.476 175.112 176.600 -0.021 0.000 1.015 114 E CA -0.372 56.011 56.400 -0.028 0.000 0.823 114 E CB 1.199 30.878 29.700 -0.034 0.000 1.081 114 E HN 0.548 nan 8.360 nan 0.000 0.396 115 A N 4.573 127.372 122.820 -0.034 0.000 2.606 115 A HA 0.440 4.752 4.320 -0.012 0.000 0.293 115 A C -1.175 176.360 177.584 -0.082 0.000 1.082 115 A CA -0.859 51.164 52.037 -0.024 0.000 0.685 115 A CB 1.629 20.641 19.000 0.021 0.000 1.284 115 A HN 0.618 nan 8.150 nan 0.000 0.408 116 N N 0.692 119.360 118.700 -0.053 0.000 2.321 116 N HA 0.258 4.991 4.740 -0.012 0.000 0.299 116 N C 0.313 175.850 175.510 0.045 0.000 1.048 116 N CA -0.641 52.347 53.050 -0.102 0.000 0.836 116 N CB 0.883 39.337 38.487 -0.056 0.000 1.269 116 N HN 0.671 nan 8.380 nan 0.000 0.486 117 W N 2.586 123.917 121.300 0.053 0.000 2.350 117 W HA -0.053 4.600 4.660 -0.010 0.000 0.289 117 W C 1.561 178.114 176.519 0.055 0.000 1.215 117 W CA 0.374 57.759 57.345 0.067 0.000 1.236 117 W CB -0.573 28.949 29.460 0.103 0.000 1.130 117 W HN 0.533 nan 8.180 nan 0.000 0.541 118 L N 0.338 121.713 121.223 0.254 0.000 2.622 118 L HA -0.035 4.297 4.340 -0.012 0.000 0.233 118 L C 1.329 178.264 176.870 0.108 0.000 1.156 118 L CA 1.534 56.470 54.840 0.159 0.000 0.866 118 L CB -0.833 41.294 42.059 0.114 0.000 0.980 118 L HN -0.000 nan 8.230 nan 0.000 0.448 119 T N -5.841 108.777 114.554 0.106 0.000 3.567 119 T HA 0.104 4.447 4.350 -0.012 0.000 0.314 119 T C 0.949 175.700 174.700 0.085 0.000 0.942 119 T CA -0.378 61.768 62.100 0.076 0.000 0.997 119 T CB -0.064 68.833 68.868 0.049 0.000 1.205 119 T HN -0.049 nan 8.240 nan 0.000 0.518 120 L N 3.120 124.417 121.223 0.122 0.000 2.263 120 L HA -0.073 4.259 4.340 -0.012 0.000 0.216 120 L C 2.097 179.030 176.870 0.105 0.000 1.111 120 L CA 2.185 57.104 54.840 0.132 0.000 0.773 120 L CB -0.467 41.706 42.059 0.191 0.000 0.906 120 L HN 0.525 nan 8.230 nan 0.000 0.439 121 D N -0.252 120.201 120.400 0.089 0.000 2.097 121 D HA -0.266 4.367 4.640 -0.012 0.000 0.197 121 D C 1.779 178.122 176.300 0.071 0.000 0.984 121 D CA 1.744 55.791 54.000 0.078 0.000 0.826 121 D CB -0.367 40.472 40.800 0.064 0.000 0.973 121 D HN 0.576 nan 8.370 nan 0.000 0.460 122 K N 0.630 121.067 120.400 0.060 0.000 2.186 122 K HA -0.035 4.277 4.320 -0.012 0.000 0.202 122 K C 1.339 177.970 176.600 0.052 0.000 1.052 122 K CA 0.916 57.234 56.287 0.051 0.000 0.965 122 K CB 0.020 32.544 32.500 0.041 0.000 0.746 122 K HN -0.149 nan 8.250 nan 0.000 0.457 123 D N 1.094 121.526 120.400 0.054 0.000 2.178 123 D HA -0.048 4.585 4.640 -0.012 0.000 0.201 123 D C -0.133 176.204 176.300 0.061 0.000 0.980 123 D CA 0.895 54.925 54.000 0.049 0.000 0.842 123 D CB 0.308 41.135 40.800 0.044 0.000 0.948 123 D HN -0.006 nan 8.370 nan 0.000 0.472 124 V N 1.391 121.353 119.914 0.081 0.000 2.409 124 V HA 0.304 4.417 4.120 -0.012 0.000 0.290 124 V C -2.468 173.700 176.094 0.122 0.000 1.017 124 V CA -1.559 60.804 62.300 0.105 0.000 0.841 124 V CB 1.835 33.730 31.823 0.121 0.000 1.003 124 V HN -0.097 nan 8.190 nan 0.000 0.426 125 P HA 0.439 nan 4.420 nan 0.000 0.284 125 P C 0.321 177.696 177.300 0.125 0.000 1.343 125 P CA -0.040 63.120 63.100 0.099 0.000 0.826 125 P CB 1.577 33.320 31.700 0.071 0.000 0.956 126 A N 3.056 125.961 122.820 0.142 0.000 2.026 126 A HA 0.515 4.827 4.320 -0.012 0.000 0.201 126 A C 1.580 179.180 177.584 0.027 0.000 1.318 126 A CA 1.116 53.235 52.037 0.137 0.000 0.857 126 A CB -0.827 18.385 19.000 0.353 0.000 0.939 126 A HN 0.583 nan 8.150 nan 0.000 0.476 127 G N -0.558 108.272 108.800 0.050 0.000 3.274 127 G HA2 -0.439 3.514 3.960 -0.012 0.000 0.313 127 G HA3 -0.439 3.514 3.960 -0.012 0.000 0.313 127 G C 1.203 176.114 174.900 0.018 0.000 1.295 127 G CA 1.741 46.855 45.100 0.024 0.000 1.004 127 G HN 1.083 nan 8.290 nan 0.000 0.614 128 D N 0.314 120.704 120.400 -0.018 0.000 2.078 128 D HA 0.476 5.109 4.640 -0.012 0.000 0.193 128 D C 2.338 178.641 176.300 0.005 0.000 0.990 128 D CA 3.255 57.246 54.000 -0.015 0.000 0.827 128 D CB -0.408 40.366 40.800 -0.043 0.000 0.975 128 D HN 2.560 nan 8.370 nan 0.000 0.451 129 G N -2.580 106.191 108.800 -0.049 0.000 2.351 129 G HA2 0.382 4.334 3.960 -0.012 0.000 0.353 129 G HA3 0.382 4.334 3.960 -0.012 0.000 0.353 129 G C -1.230 173.625 174.900 -0.075 0.000 1.358 129 G CA -0.504 44.631 45.100 0.059 0.000 0.995 129 G HN 0.480 nan 8.290 nan 0.000 0.611 130 F N 0.144 120.128 119.950 0.057 0.000 2.483 130 F HA 0.479 4.999 4.527 -0.013 0.000 0.329 130 F C 1.378 177.207 175.800 0.049 0.000 1.064 130 F CA -0.828 57.205 58.000 0.055 0.000 0.986 130 F CB 1.407 40.440 39.000 0.053 0.000 1.218 130 F HN 0.398 nan 8.300 nan 0.000 0.484 131 D N 0.933 121.463 120.400 0.216 0.000 2.264 131 D HA 0.141 4.774 4.640 -0.012 0.000 0.208 131 D C 0.230 176.602 176.300 0.120 0.000 0.966 131 D CA 0.921 55.008 54.000 0.145 0.000 0.864 131 D CB 0.198 41.086 40.800 0.146 0.000 0.933 131 D HN 0.398 nan 8.370 nan 0.000 0.499 132 A N -0.048 122.861 122.820 0.149 0.000 2.555 132 A HA 0.482 4.795 4.320 -0.012 0.000 0.297 132 A C -1.356 176.257 177.584 0.048 0.000 1.060 132 A CA -0.601 51.473 52.037 0.062 0.000 0.710 132 A CB 1.653 20.649 19.000 -0.006 0.000 1.282 132 A HN -0.102 nan 8.150 nan 0.000 0.399 133 V N 3.740 123.663 119.914 0.016 0.000 2.407 133 V HA 0.539 4.651 4.120 -0.012 0.000 0.291 133 V C -0.208 175.882 176.094 -0.005 0.000 1.018 133 V CA -0.270 62.013 62.300 -0.028 0.000 0.842 133 V CB 1.193 33.006 31.823 -0.015 0.000 0.996 133 V HN 0.848 nan 8.190 nan 0.000 0.426 134 I N 1.848 122.417 120.570 -0.001 0.000 2.441 134 I HA 0.750 4.913 4.170 -0.012 0.000 0.295 134 I C -0.495 175.685 176.117 0.105 0.000 0.994 134 I CA -0.336 60.995 61.300 0.051 0.000 1.144 134 I CB 1.784 39.806 38.000 0.036 0.000 1.314 134 I HN 0.599 nan 8.210 nan 0.000 0.445 135 C N 7.767 127.147 119.300 0.134 0.000 3.287 135 C HA 0.601 5.054 4.460 -0.012 0.000 0.260 135 C C -0.215 174.897 174.990 0.205 0.000 1.133 135 C CA -0.397 58.727 59.018 0.177 0.000 1.402 135 C CB -0.808 26.985 27.740 0.088 0.000 1.832 135 C HN 0.862 nan 8.230 nan 0.000 0.509 136 L N 2.985 124.360 121.223 0.254 0.000 2.391 136 L HA 0.771 5.104 4.340 -0.012 0.000 0.266 136 L C 1.486 178.506 176.870 0.250 0.000 1.035 136 L CA -0.053 54.956 54.840 0.281 0.000 0.877 136 L CB 0.638 42.932 42.059 0.390 0.000 1.504 136 L HN 0.645 nan 8.230 nan 0.000 0.503 137 G N 0.861 109.777 108.800 0.193 0.000 2.148 137 G HA2 -0.360 3.593 3.960 -0.012 0.000 0.254 137 G HA3 -0.360 3.593 3.960 -0.012 0.000 0.254 137 G C 0.441 175.393 174.900 0.087 0.000 0.981 137 G CA 0.678 45.827 45.100 0.081 0.000 0.670 137 G HN 0.920 nan 8.290 nan 0.000 0.528 138 N N -1.280 117.475 118.700 0.090 0.000 2.756 138 N HA -0.188 4.545 4.740 -0.012 0.000 0.248 138 N C 1.064 176.627 175.510 0.088 0.000 1.062 138 N CA 1.746 54.874 53.050 0.131 0.000 0.696 138 N CB -1.228 37.342 38.487 0.138 0.000 0.946 138 N HN 0.587 nan 8.380 nan 0.000 0.548 139 S N -0.736 115.040 115.700 0.128 0.000 2.456 139 S HA 0.104 4.567 4.470 -0.012 0.000 0.224 139 S C 1.183 175.940 174.600 0.262 0.000 1.035 139 S CA 0.373 58.617 58.200 0.075 0.000 0.940 139 S CB -0.187 63.244 63.200 0.384 0.000 0.799 139 S HN 0.492 nan 8.310 nan 0.000 0.508 140 F N 3.174 123.210 119.950 0.143 0.000 2.171 140 F HA -0.076 4.443 4.527 -0.012 0.000 0.300 140 F C 2.221 178.118 175.800 0.161 0.000 1.090 140 F CA 0.965 58.997 58.000 0.052 0.000 1.293 140 F CB -0.462 38.431 39.000 -0.179 0.000 1.013 140 F HN 0.204 nan 8.300 nan 0.000 0.486 141 A N -1.081 121.891 122.820 0.254 0.000 2.234 141 A HA -0.211 4.102 4.320 -0.012 0.000 0.216 141 A C 1.724 179.487 177.584 0.297 0.000 1.167 141 A CA 1.627 53.864 52.037 0.332 0.000 0.698 141 A CB -1.410 17.885 19.000 0.491 0.000 0.779 141 A HN 0.705 nan 8.150 nan 0.000 0.475 142 H N -2.050 117.160 119.070 0.232 0.000 2.462 142 H HA 0.067 4.616 4.556 -0.012 0.000 0.292 142 H C 0.379 175.734 175.328 0.045 0.000 1.049 142 H CA 0.050 56.148 56.048 0.082 0.000 1.334 142 H CB 0.100 29.919 29.762 0.095 0.000 1.404 142 H HN 0.411 nan 8.280 nan 0.000 0.544 143 L N 4.101 125.422 121.223 0.162 0.000 2.385 143 L HA 0.165 4.498 4.340 -0.012 0.000 0.281 143 L C -2.202 174.771 176.870 0.173 0.000 1.106 143 L CA -2.032 52.867 54.840 0.098 0.000 0.856 143 L CB 0.386 42.434 42.059 -0.019 0.000 1.186 143 L HN -0.086 nan 8.230 nan 0.000 0.453 144 P HA 0.132 nan 4.420 nan 0.000 0.277 144 P C -1.280 176.040 177.300 0.033 0.000 1.271 144 P CA -0.448 62.730 63.100 0.132 0.000 0.795 144 P CB 0.754 32.473 31.700 0.032 0.000 1.101 145 D N -0.747 119.650 120.400 -0.004 0.000 2.473 145 D HA 0.211 4.844 4.640 -0.012 0.000 0.226 145 D C 0.810 177.117 176.300 0.011 0.000 1.089 145 D CA -0.323 53.594 54.000 -0.139 0.000 0.883 145 D CB 0.324 41.060 40.800 -0.106 0.000 1.029 145 D HN 0.031 nan 8.370 nan 0.000 0.517 146 S N 2.933 118.621 115.700 -0.019 0.000 2.335 146 S HA -0.095 4.368 4.470 -0.012 0.000 0.216 146 S C 1.663 176.277 174.600 0.024 0.000 1.032 146 S CA 0.628 58.838 58.200 0.017 0.000 1.000 146 S CB 0.054 63.254 63.200 -0.001 0.000 0.928 146 S HN 0.444 nan 8.310 nan 0.000 0.434 147 K N 0.633 121.031 120.400 -0.004 0.000 2.283 147 K HA 0.072 4.385 4.320 -0.012 0.000 0.202 147 K C 1.580 178.183 176.600 0.005 0.000 1.048 147 K CA 0.893 57.178 56.287 -0.003 0.000 0.948 147 K CB -0.772 31.720 32.500 -0.013 0.000 0.742 147 K HN 0.572 nan 8.250 nan 0.000 0.458 148 G N 2.384 111.196 108.800 0.019 0.000 2.176 148 G HA2 -0.239 3.714 3.960 -0.012 0.000 0.253 148 G HA3 -0.239 3.714 3.960 -0.012 0.000 0.253 148 G C 0.290 175.202 174.900 0.020 0.000 0.979 148 G CA 0.582 45.707 45.100 0.042 0.000 0.641 148 G HN 0.474 nan 8.290 nan 0.000 0.530 149 D N -0.075 120.318 120.400 -0.012 0.000 2.431 149 D HA 0.177 4.810 4.640 -0.012 0.000 0.213 149 D C 1.061 177.340 176.300 -0.035 0.000 1.130 149 D CA 0.484 54.479 54.000 -0.009 0.000 0.834 149 D CB -0.317 40.479 40.800 -0.006 0.000 0.985 149 D HN 0.530 nan 8.370 nan 0.000 0.504 150 Q N 0.160 119.890 119.800 -0.117 0.000 2.481 150 Q HA -0.241 4.092 4.340 -0.012 0.000 0.258 150 Q C 1.168 177.105 176.000 -0.105 0.000 0.961 150 Q CA 0.842 56.505 55.803 -0.233 0.000 1.121 150 Q CB -2.097 26.587 28.738 -0.089 0.000 1.503 150 Q HN 0.524 nan 8.270 nan 0.000 0.544 151 S N -0.860 114.797 115.700 -0.072 0.000 2.382 151 S HA -0.197 4.265 4.470 -0.012 0.000 0.228 151 S C 1.397 176.000 174.600 0.005 0.000 1.027 151 S CA 1.335 59.525 58.200 -0.018 0.000 0.991 151 S CB -0.025 63.167 63.200 -0.014 0.000 0.823 151 S HN 0.525 nan 8.310 nan 0.000 0.469 152 E N 0.678 120.862 120.200 -0.027 0.000 2.152 152 E HA -0.101 4.242 4.350 -0.012 0.000 0.192 152 E C 1.996 178.687 176.600 0.152 0.000 0.983 152 E CA 1.153 57.575 56.400 0.037 0.000 0.818 152 E CB -0.293 29.409 29.700 0.002 0.000 0.758 152 E HN 0.759 nan 8.360 nan 0.000 0.467 153 H N 0.311 119.403 119.070 0.037 0.000 2.357 153 H HA 0.002 4.551 4.556 -0.012 0.000 0.301 153 H C 2.266 177.685 175.328 0.153 0.000 1.082 153 H CA 0.670 56.803 56.048 0.141 0.000 1.342 153 H CB 0.199 30.035 29.762 0.124 0.000 1.389 153 H HN 0.007 nan 8.280 nan 0.000 0.511 154 R N 0.234 120.844 120.500 0.184 0.000 2.073 154 R HA -0.121 4.212 4.340 -0.012 0.000 0.234 154 R C 2.288 178.615 176.300 0.045 0.000 1.134 154 R CA 1.010 57.152 56.100 0.069 0.000 0.952 154 R CB -0.312 30.009 30.300 0.036 0.000 0.850 154 R HN 0.161 nan 8.270 nan 0.000 0.433 155 L N 0.882 122.148 121.223 0.072 0.000 2.046 155 L HA -0.084 4.248 4.340 -0.012 0.000 0.208 155 L C 2.268 179.190 176.870 0.086 0.000 1.077 155 L CA 1.801 56.679 54.840 0.063 0.000 0.747 155 L CB -0.594 41.508 42.059 0.072 0.000 0.896 155 L HN 0.146 nan 8.230 nan 0.000 0.432 156 A N -0.500 122.414 122.820 0.157 0.000 1.858 156 A HA -0.188 4.125 4.320 -0.012 0.000 0.216 156 A C 2.251 179.860 177.584 0.041 0.000 1.190 156 A CA 2.085 54.246 52.037 0.207 0.000 0.617 156 A CB -0.954 18.254 19.000 0.347 0.000 0.827 156 A HN 0.466 nan 8.150 nan 0.000 0.443 157 L N -0.639 120.567 121.223 -0.029 0.000 2.093 157 L HA -0.190 4.143 4.340 -0.012 0.000 0.208 157 L C 2.622 179.317 176.870 -0.291 0.000 1.085 157 L CA 1.815 56.475 54.840 -0.301 0.000 0.755 157 L CB -0.454 41.345 42.059 -0.435 0.000 0.904 157 L HN 0.539 nan 8.230 nan 0.000 0.435 158 K N 0.512 120.804 120.400 -0.179 0.000 1.991 158 K HA -0.213 4.100 4.320 -0.012 0.000 0.212 158 K C 1.940 178.461 176.600 -0.132 0.000 1.049 158 K CA 1.880 58.066 56.287 -0.168 0.000 0.932 158 K CB -0.032 32.422 32.500 -0.077 0.000 0.717 158 K HN 0.253 nan 8.250 nan 0.000 0.441 159 N N 0.977 119.646 118.700 -0.051 0.000 2.166 159 N HA -0.139 4.594 4.740 -0.012 0.000 0.186 159 N C 1.913 177.410 175.510 -0.021 0.000 1.019 159 N CA 1.372 54.422 53.050 0.000 0.000 0.856 159 N CB -0.221 38.308 38.487 0.071 0.000 0.993 159 N HN 0.318 nan 8.380 nan 0.000 0.426 160 I N 0.916 121.435 120.570 -0.084 0.000 2.361 160 I HA -0.201 3.962 4.170 -0.012 0.000 0.251 160 I C 2.213 178.254 176.117 -0.126 0.000 1.133 160 I CA 0.705 61.936 61.300 -0.115 0.000 1.413 160 I CB -0.209 37.638 38.000 -0.254 0.000 1.073 160 I HN 0.069 nan 8.210 nan 0.000 0.424 161 A N 0.811 123.487 122.820 -0.240 0.000 1.872 161 A HA -0.175 4.138 4.320 -0.012 0.000 0.214 161 A C 2.463 180.040 177.584 -0.012 0.000 1.187 161 A CA 1.646 53.505 52.037 -0.297 0.000 0.614 161 A CB -0.805 17.625 19.000 -0.950 0.000 0.826 161 A HN 0.484 nan 8.150 nan 0.000 0.442 162 S N -1.198 114.489 115.700 -0.022 0.000 2.465 162 S HA -0.166 4.297 4.470 -0.012 0.000 0.241 162 S C 1.656 176.324 174.600 0.115 0.000 1.000 162 S CA 1.784 60.021 58.200 0.062 0.000 0.964 162 S CB -0.434 62.792 63.200 0.043 0.000 0.763 162 S HN 0.293 nan 8.310 nan 0.000 0.512 163 M N 1.507 121.175 119.600 0.114 0.000 2.492 163 M HA 0.275 4.748 4.480 -0.012 0.000 0.262 163 M C -0.036 176.422 176.300 0.264 0.000 1.090 163 M CA 0.215 55.627 55.300 0.187 0.000 1.110 163 M CB -0.117 32.539 32.600 0.093 0.000 1.407 163 M HN 0.126 nan 8.290 nan 0.000 0.470 164 V N 2.715 122.754 119.914 0.208 0.000 2.455 164 V HA 0.170 4.283 4.120 -0.012 0.000 0.273 164 V C 0.438 176.641 176.094 0.182 0.000 1.045 164 V CA -0.743 61.686 62.300 0.214 0.000 0.976 164 V CB 0.148 32.105 31.823 0.223 0.000 0.993 164 V HN 0.415 nan 8.190 nan 0.000 0.475 165 R N 5.232 125.827 120.500 0.159 0.000 2.679 165 R HA 0.243 4.576 4.340 -0.012 0.000 0.268 165 R C -2.652 173.691 176.300 0.072 0.000 1.044 165 R CA -1.374 54.785 56.100 0.100 0.000 1.105 165 R CB -0.423 29.918 30.300 0.068 0.000 0.989 165 R HN 0.356 nan 8.270 nan 0.000 0.447 166 P HA -0.039 nan 4.420 nan 0.000 0.260 166 P C 0.381 177.693 177.300 0.020 0.000 1.172 166 P CA 1.786 64.906 63.100 0.034 0.000 0.760 166 P CB 0.623 32.342 31.700 0.031 0.000 0.773 167 G N 2.142 110.941 108.800 -0.002 0.000 2.143 167 G HA2 -0.139 3.814 3.960 -0.012 0.000 0.249 167 G HA3 -0.139 3.814 3.960 -0.012 0.000 0.249 167 G C 0.550 175.451 174.900 0.003 0.000 0.981 167 G CA -0.287 44.812 45.100 -0.002 0.000 0.665 167 G HN 0.869 nan 8.290 nan 0.000 0.528 168 G N -1.049 107.751 108.800 0.000 0.000 2.502 168 G HA2 0.724 4.677 3.960 -0.012 0.000 0.305 168 G HA3 0.724 4.677 3.960 -0.012 0.000 0.305 168 G C -0.440 174.430 174.900 -0.051 0.000 1.190 168 G CA -0.443 44.663 45.100 0.010 0.000 0.933 168 G HN 0.922 nan 8.290 nan 0.000 0.503 169 L N -0.137 121.047 121.223 -0.064 0.000 2.325 169 L HA 0.770 5.103 4.340 -0.012 0.000 0.278 169 L C -0.977 175.865 176.870 -0.047 0.000 1.023 169 L CA -0.947 53.809 54.840 -0.139 0.000 0.811 169 L CB 1.829 43.719 42.059 -0.281 0.000 1.249 169 L HN 0.381 nan 8.230 nan 0.000 0.431 170 L N 5.713 126.917 121.223 -0.030 0.000 2.372 170 L HA 0.604 4.937 4.340 -0.012 0.000 0.274 170 L C -1.424 175.469 176.870 0.039 0.000 0.988 170 L CA -0.296 54.571 54.840 0.045 0.000 0.833 170 L CB 1.828 43.992 42.059 0.175 0.000 1.236 170 L HN 0.332 nan 8.230 nan 0.000 0.410 171 V N 7.065 127.015 119.914 0.059 0.000 2.284 171 V HA 0.477 4.589 4.120 -0.012 0.000 0.274 171 V C -0.065 176.115 176.094 0.144 0.000 1.023 171 V CA -0.339 62.041 62.300 0.134 0.000 0.808 171 V CB 1.033 32.964 31.823 0.179 0.000 1.035 171 V HN 0.723 nan 8.190 nan 0.000 0.445 172 I N 4.937 125.580 120.570 0.122 0.000 2.509 172 I HA 0.636 4.799 4.170 -0.012 0.000 0.293 172 I C -0.843 175.326 176.117 0.087 0.000 1.020 172 I CA -0.231 61.117 61.300 0.079 0.000 1.088 172 I CB 2.000 39.983 38.000 -0.028 0.000 1.267 172 I HN 0.762 nan 8.210 nan 0.000 0.430 173 D N 5.019 125.450 120.400 0.052 0.000 2.687 173 D HA 0.610 5.243 4.640 -0.012 0.000 0.264 173 D C -1.325 174.890 176.300 -0.141 0.000 1.091 173 D CA -0.235 53.729 54.000 -0.060 0.000 1.123 173 D CB 1.478 42.308 40.800 0.049 0.000 1.407 173 D HN 0.678 nan 8.370 nan 0.000 0.591 174 H N -3.820 115.201 119.070 -0.081 0.000 3.043 174 H HA 0.464 5.013 4.556 -0.012 0.000 0.317 174 H C -0.722 174.503 175.328 -0.173 0.000 1.321 174 H CA -0.922 55.048 56.048 -0.129 0.000 1.243 174 H CB 0.514 30.061 29.762 -0.359 0.000 1.924 174 H HN 0.331 nan 8.280 nan 0.000 0.527 175 R N 0.385 120.764 120.500 -0.202 0.000 2.893 175 R HA 0.113 4.446 4.340 -0.012 0.000 0.279 175 R C 0.055 176.051 176.300 -0.507 0.000 1.076 175 R CA -0.499 55.149 56.100 -0.753 0.000 1.203 175 R CB 0.200 29.796 30.300 -1.174 0.000 1.137 175 R HN 0.644 nan 8.270 nan 0.000 0.541 176 N N 1.218 119.543 118.700 -0.625 0.000 2.719 176 N HA -0.006 4.727 4.740 -0.012 0.000 0.243 176 N C -0.248 175.127 175.510 -0.225 0.000 1.104 176 N CA 0.173 53.068 53.050 -0.259 0.000 0.981 176 N CB 0.164 38.392 38.487 -0.433 0.000 1.290 176 N HN 0.430 nan 8.380 nan 0.000 0.513 177 Y N 1.026 121.357 120.300 0.052 0.000 2.475 177 Y HA 0.010 4.552 4.550 -0.012 0.000 0.289 177 Y C 1.416 177.334 175.900 0.030 0.000 1.121 177 Y CA 0.392 58.490 58.100 -0.003 0.000 1.257 177 Y CB 0.241 38.672 38.460 -0.048 0.000 1.026 177 Y HN 0.425 nan 8.280 nan 0.000 0.555 178 D N -1.105 119.423 120.400 0.212 0.000 2.123 178 D HA -0.250 4.383 4.640 -0.012 0.000 0.196 178 D C 1.706 178.086 176.300 0.135 0.000 0.992 178 D CA 1.492 55.587 54.000 0.158 0.000 0.833 178 D CB -0.465 40.438 40.800 0.173 0.000 0.954 178 D HN 0.408 nan 8.370 nan 0.000 0.455 179 Y N 0.535 120.845 120.300 0.018 0.000 2.395 179 Y HA 0.073 4.616 4.550 -0.012 0.000 0.293 179 Y C 1.778 177.647 175.900 -0.051 0.000 1.123 179 Y CA 0.778 58.859 58.100 -0.032 0.000 1.227 179 Y CB 0.044 38.453 38.460 -0.084 0.000 1.012 179 Y HN -0.054 nan 8.280 nan 0.000 0.552 180 I N -0.502 120.106 120.570 0.064 0.000 2.286 180 I HA -0.284 3.879 4.170 -0.012 0.000 0.245 180 I C 2.091 178.177 176.117 -0.052 0.000 1.104 180 I CA 1.013 62.310 61.300 -0.005 0.000 1.397 180 I CB -0.301 37.736 38.000 0.061 0.000 1.072 180 I HN 0.231 nan 8.210 nan 0.000 0.417 181 L N -0.171 121.049 121.223 -0.005 0.000 2.083 181 L HA -0.216 4.116 4.340 -0.012 0.000 0.209 181 L C 2.725 179.544 176.870 -0.085 0.000 1.083 181 L CA 1.354 56.173 54.840 -0.035 0.000 0.752 181 L CB -0.561 41.491 42.059 -0.012 0.000 0.899 181 L HN 0.262 nan 8.230 nan 0.000 0.433 182 S N -0.524 115.100 115.700 -0.125 0.000 2.371 182 S HA -0.153 4.310 4.470 -0.012 0.000 0.224 182 S C 1.951 176.413 174.600 -0.230 0.000 1.029 182 S CA 1.858 59.958 58.200 -0.167 0.000 0.978 182 S CB -0.161 62.928 63.200 -0.185 0.000 0.833 182 S HN 0.605 nan 8.310 nan 0.000 0.466 183 T N -2.908 111.436 114.554 -0.350 0.000 3.060 183 T HA 0.395 4.738 4.350 -0.012 0.000 0.249 183 T C 1.591 176.177 174.700 -0.191 0.000 1.079 183 T CA 0.897 62.804 62.100 -0.321 0.000 1.013 183 T CB -0.148 68.413 68.868 -0.512 0.000 0.975 183 T HN 0.862 nan 8.240 nan 0.000 0.518 184 G N 0.619 109.328 108.800 -0.152 0.000 2.180 184 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.263 184 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.263 184 G C 0.213 175.059 174.900 -0.089 0.000 0.989 184 G CA 0.241 45.281 45.100 -0.099 0.000 0.692 184 G HN 0.778 nan 8.290 nan 0.000 0.526 185 C N -0.366 118.874 119.300 -0.100 0.000 2.889 185 C HA 0.888 5.341 4.460 -0.012 0.000 0.307 185 C C 0.752 175.708 174.990 -0.056 0.000 1.251 185 C CA -0.390 58.583 59.018 -0.076 0.000 1.593 185 C CB 1.646 29.346 27.740 -0.066 0.000 2.104 185 C HN 1.157 nan 8.230 nan 0.000 0.476 186 A N 2.606 125.382 122.820 -0.073 0.000 2.362 186 A HA 0.610 4.923 4.320 -0.012 0.000 0.276 186 A C -2.227 175.325 177.584 -0.054 0.000 1.153 186 A CA -0.591 51.390 52.037 -0.093 0.000 0.813 186 A CB -0.599 18.314 19.000 -0.144 0.000 1.081 186 A HN 0.761 nan 8.150 nan 0.000 0.507 187 P HA 0.071 nan 4.420 nan 0.000 0.271 187 P C -2.119 175.147 177.300 -0.058 0.000 1.212 187 P CA -0.250 62.817 63.100 -0.055 0.000 0.788 187 P CB -0.402 31.169 31.700 -0.216 0.000 0.865 188 P HA -0.012 nan 4.420 nan 0.000 0.271 188 P C 0.838 178.134 177.300 -0.007 0.000 1.228 188 P CA 0.393 63.482 63.100 -0.019 0.000 0.797 188 P CB 0.150 31.840 31.700 -0.016 0.000 0.914 189 G N -0.699 108.112 108.800 0.018 0.000 3.374 189 G HA2 0.237 4.189 3.960 -0.012 0.000 0.252 189 G HA3 0.237 4.189 3.960 -0.012 0.000 0.252 189 G C 0.504 175.444 174.900 0.067 0.000 1.326 189 G CA -0.155 44.976 45.100 0.050 0.000 1.133 189 G HN 0.706 nan 8.290 nan 0.000 0.528 190 K N 0.969 121.397 120.400 0.048 0.000 2.472 190 K HA 0.059 4.372 4.320 -0.012 0.000 0.280 190 K C 0.331 176.984 176.600 0.089 0.000 1.028 190 K CA -0.291 56.030 56.287 0.057 0.000 1.045 190 K CB -0.030 32.493 32.500 0.038 0.000 0.902 190 K HN 0.390 nan 8.250 nan 0.000 0.478 191 N N 2.937 121.693 118.700 0.093 0.000 2.466 191 N HA 0.112 4.845 4.740 -0.012 0.000 0.263 191 N C 0.538 176.100 175.510 0.087 0.000 1.178 191 N CA 0.053 53.171 53.050 0.113 0.000 0.983 191 N CB 0.617 39.170 38.487 0.110 0.000 1.331 191 N HN 0.745 nan 8.380 nan 0.000 0.500 192 I N 0.821 121.429 120.570 0.063 0.000 3.136 192 I HA 0.024 4.186 4.170 -0.012 0.000 0.262 192 I C 0.744 176.842 176.117 -0.031 0.000 1.132 192 I CA 0.275 61.600 61.300 0.042 0.000 1.450 192 I CB 0.239 38.254 38.000 0.025 0.000 1.315 192 I HN 0.158 nan 8.210 nan 0.000 0.460 193 Y N 0.714 120.694 120.300 -0.534 0.000 2.490 193 Y HA 0.079 4.621 4.550 -0.012 0.000 0.285 193 Y C -0.513 174.943 175.900 -0.739 0.000 1.117 193 Y CA 0.374 57.941 58.100 -0.889 0.000 1.262 193 Y CB 0.235 37.750 38.460 -1.575 0.000 1.043 193 Y HN 0.292 nan 8.280 nan 0.000 0.553 194 Y N -3.123 117.265 120.300 0.146 0.000 2.677 194 Y HA 0.332 4.875 4.550 -0.012 0.000 0.334 194 Y C -0.542 175.412 175.900 0.090 0.000 1.196 194 Y CA -2.791 55.372 58.100 0.104 0.000 1.059 194 Y CB 0.559 39.066 38.460 0.078 0.000 1.315 194 Y HN -0.344 nan 8.280 nan 0.000 0.455 195 K N 1.740 122.305 120.400 0.274 0.000 2.403 195 K HA 0.512 4.825 4.320 -0.012 0.000 0.235 195 K C -0.441 176.241 176.600 0.137 0.000 1.142 195 K CA 0.039 56.432 56.287 0.176 0.000 1.114 195 K CB 0.373 32.944 32.500 0.118 0.000 1.777 195 K HN 0.720 nan 8.250 nan 0.000 0.424 201 D N 2.252 122.641 120.400 -0.018 0.000 2.479 201 D HA 0.291 4.923 4.640 -0.012 0.000 0.218 201 D C -0.591 175.646 176.300 -0.104 0.000 1.131 201 D CA 0.007 53.975 54.000 -0.053 0.000 0.916 201 D CB 0.170 40.941 40.800 -0.048 0.000 1.022 201 D HN 0.282 nan 8.370 nan 0.000 0.515 202 I N 1.745 122.229 120.570 -0.144 0.000 2.328 202 I HA 0.129 4.292 4.170 -0.012 0.000 0.287 202 I C 0.378 176.371 176.117 -0.207 0.000 1.012 202 I CA -0.376 60.768 61.300 -0.260 0.000 1.195 202 I CB 1.257 39.052 38.000 -0.342 0.000 1.350 202 I HN -0.029 nan 8.210 nan 0.000 0.464 203 T N 4.531 118.963 114.554 -0.202 0.000 2.817 203 T HA 0.280 4.623 4.350 -0.012 0.000 0.293 203 T C 0.178 174.783 174.700 -0.157 0.000 0.964 203 T CA -0.216 61.797 62.100 -0.144 0.000 1.085 203 T CB 0.922 69.724 68.868 -0.111 0.000 0.921 203 T HN 0.468 nan 8.240 nan 0.000 0.502 204 T N 3.064 117.546 114.554 -0.119 0.000 2.797 204 T HA 0.519 4.862 4.350 -0.012 0.000 0.279 204 T C -0.249 174.408 174.700 -0.071 0.000 0.991 204 T CA -0.695 61.344 62.100 -0.101 0.000 0.979 204 T CB 1.082 69.894 68.868 -0.093 0.000 0.943 204 T HN 0.438 nan 8.240 nan 0.000 0.444 205 S N 2.123 117.791 115.700 -0.055 0.000 2.605 205 S HA 0.567 5.030 4.470 -0.012 0.000 0.308 205 S C -0.404 174.174 174.600 -0.038 0.000 1.113 205 S CA -0.737 57.437 58.200 -0.044 0.000 1.049 205 S CB 1.301 64.477 63.200 -0.040 0.000 1.001 205 S HN 0.512 nan 8.310 nan 0.000 0.480 206 V N 4.104 123.992 119.914 -0.043 0.000 2.417 206 V HA 0.505 4.617 4.120 -0.012 0.000 0.291 206 V C -0.637 175.431 176.094 -0.045 0.000 1.024 206 V CA -0.739 61.531 62.300 -0.050 0.000 0.861 206 V CB 1.357 33.148 31.823 -0.053 0.000 0.985 206 V HN 0.713 nan 8.190 nan 0.000 0.436 207 L N 5.308 126.504 121.223 -0.045 0.000 2.298 207 L HA 0.706 5.039 4.340 -0.012 0.000 0.284 207 L C 0.079 176.943 176.870 -0.010 0.000 1.013 207 L CA 0.514 55.341 54.840 -0.020 0.000 0.824 207 L CB 1.702 43.762 42.059 0.002 0.000 1.221 207 L HN 0.747 nan 8.230 nan 0.000 0.418 208 T N 4.265 118.808 114.554 -0.018 0.000 2.797 208 T HA 0.590 4.933 4.350 -0.012 0.000 0.279 208 T C -0.593 174.086 174.700 -0.035 0.000 0.991 208 T CA -0.465 61.620 62.100 -0.024 0.000 0.979 208 T CB 1.634 70.481 68.868 -0.036 0.000 0.943 208 T HN 0.284 nan 8.240 nan 0.000 0.444 209 V N 4.932 124.811 119.914 -0.058 0.000 2.304 209 V HA 0.357 4.470 4.120 -0.012 0.000 0.278 209 V C 0.001 176.043 176.094 -0.087 0.000 1.018 209 V CA -0.919 61.319 62.300 -0.104 0.000 0.814 209 V CB 0.268 31.952 31.823 -0.233 0.000 1.021 209 V HN 1.019 nan 8.190 nan 0.000 0.440 210 N N 4.059 122.722 118.700 -0.062 0.000 2.816 210 N HA -0.188 4.544 4.740 -0.012 0.000 0.247 210 N C 0.743 176.231 175.510 -0.037 0.000 1.100 210 N CA 1.010 54.031 53.050 -0.047 0.000 0.687 210 N CB -1.305 37.152 38.487 -0.051 0.000 1.003 210 N HN 1.001 nan 8.380 nan 0.000 0.554 211 N N -1.011 117.668 118.700 -0.035 0.000 2.900 211 N HA -0.246 4.487 4.740 -0.012 0.000 0.240 211 N C -0.374 175.120 175.510 -0.028 0.000 0.953 211 N CA 2.107 55.139 53.050 -0.029 0.000 0.950 211 N CB -0.391 38.082 38.487 -0.023 0.000 1.102 211 N HN 0.677 nan 8.380 nan 0.000 0.593 212 K N 0.516 120.898 120.400 -0.031 0.000 2.240 212 K HA 0.635 4.947 4.320 -0.012 0.000 0.271 212 K C -0.149 176.429 176.600 -0.036 0.000 1.018 212 K CA -0.020 56.252 56.287 -0.025 0.000 0.874 212 K CB 0.791 33.284 32.500 -0.012 0.000 1.098 212 K HN 0.263 nan 8.250 nan 0.000 0.458 213 A N 3.078 125.861 122.820 -0.062 0.000 2.565 213 A HA -0.062 4.251 4.320 -0.012 0.000 0.237 213 A C 0.209 177.711 177.584 -0.138 0.000 1.053 213 A CA 0.541 52.509 52.037 -0.116 0.000 0.755 213 A CB 0.043 18.940 19.000 -0.172 0.000 0.980 213 A HN 1.024 nan 8.150 nan 0.000 0.506 214 H N 0.813 119.718 119.070 -0.275 0.000 3.436 214 H HA 0.495 5.044 4.556 -0.012 0.000 0.244 214 H C -0.170 174.957 175.328 -0.336 0.000 1.009 214 H CA 0.859 56.734 56.048 -0.289 0.000 1.129 214 H CB 0.370 30.051 29.762 -0.136 0.000 1.473 214 H HN 0.728 nan 8.280 nan 0.000 0.510 215 M N 0.652 120.063 119.600 -0.316 0.000 2.484 215 M HA 0.378 4.851 4.480 -0.012 0.000 0.292 215 M C -2.244 173.952 176.300 -0.173 0.000 1.123 215 M CA -0.636 54.484 55.300 -0.300 0.000 0.910 215 M CB 1.543 33.993 32.600 -0.250 0.000 1.782 215 M HN -0.155 nan 8.290 nan 0.000 0.512 216 V N 2.968 122.807 119.914 -0.125 0.000 2.448 216 V HA 0.643 4.756 4.120 -0.012 0.000 0.295 216 V C -0.378 175.778 176.094 0.102 0.000 1.025 216 V CA -0.325 61.961 62.300 -0.023 0.000 0.859 216 V CB 2.038 33.850 31.823 -0.019 0.000 0.988 216 V HN 0.922 nan 8.190 nan 0.000 0.431 217 T N 6.594 121.184 114.554 0.060 0.000 2.823 217 T HA 0.686 5.028 4.350 -0.012 0.000 0.279 217 T C -0.527 174.200 174.700 0.046 0.000 0.998 217 T CA -0.358 61.787 62.100 0.076 0.000 0.994 217 T CB 1.066 69.938 68.868 0.007 0.000 0.960 217 T HN 0.359 nan 8.240 nan 0.000 0.448 218 L N 3.006 124.276 121.223 0.077 0.000 2.333 218 L HA 0.498 4.831 4.340 -0.012 0.000 0.280 218 L C -0.419 176.325 176.870 -0.210 0.000 1.004 218 L CA -0.907 53.856 54.840 -0.129 0.000 0.820 218 L CB 1.602 43.530 42.059 -0.218 0.000 1.247 218 L HN 0.535 nan 8.230 nan 0.000 0.416 219 D N 3.249 123.477 120.400 -0.287 0.000 2.454 219 D HA 0.247 4.880 4.640 -0.012 0.000 0.225 219 D C -0.796 175.298 176.300 -0.344 0.000 1.081 219 D CA -0.236 53.625 54.000 -0.232 0.000 0.864 219 D CB 1.071 41.788 40.800 -0.137 0.000 1.040 219 D HN 0.215 nan 8.370 nan 0.000 0.517 220 Y N 0.908 120.883 120.300 -0.542 0.000 2.335 220 Y HA 0.223 4.766 4.550 -0.011 0.000 0.331 220 Y C 1.254 176.992 175.900 -0.270 0.000 1.094 220 Y CA -0.071 57.723 58.100 -0.511 0.000 1.253 220 Y CB 1.090 38.963 38.460 -0.978 0.000 1.203 220 Y HN 0.003 nan 8.280 nan 0.000 0.508 221 T N 3.224 117.781 114.554 0.004 0.000 2.893 221 T HA 0.771 5.113 4.350 -0.012 0.000 0.291 221 T C -0.982 173.750 174.700 0.053 0.000 1.028 221 T CA -0.702 61.416 62.100 0.029 0.000 0.995 221 T CB 1.663 70.520 68.868 -0.018 0.000 1.051 221 T HN 0.339 nan 8.240 nan 0.000 0.470 222 V N 1.000 120.944 119.914 0.049 0.000 3.087 222 V HA 0.860 4.973 4.120 -0.012 0.000 0.306 222 V C -0.024 176.035 176.094 -0.058 0.000 1.187 222 V CA -0.935 61.380 62.300 0.026 0.000 0.999 222 V CB 1.559 33.437 31.823 0.091 0.000 1.049 222 V HN 1.093 nan 8.190 nan 0.000 0.431 236 S N 0.493 116.312 115.700 0.199 0.000 2.627 236 S HA 0.838 5.301 4.470 -0.012 0.000 0.283 236 S C -0.843 173.841 174.600 0.141 0.000 1.127 236 S CA -0.899 57.398 58.200 0.162 0.000 0.863 236 S CB 3.191 66.495 63.200 0.172 0.000 1.121 236 S HN 0.260 nan 8.310 nan 0.000 0.479 237 K N 0.020 120.509 120.400 0.149 0.000 2.533 237 K HA 0.795 5.108 4.320 -0.012 0.000 0.284 237 K C -1.681 175.065 176.600 0.243 0.000 1.025 237 K CA -1.006 55.376 56.287 0.158 0.000 0.900 237 K CB 1.382 33.917 32.500 0.058 0.000 1.519 237 K HN 0.607 nan 8.250 nan 0.000 0.432 238 F N -1.144 118.866 119.950 0.100 0.000 2.631 238 F HA 0.677 5.197 4.527 -0.011 0.000 0.308 238 F C -1.531 174.343 175.800 0.124 0.000 1.097 238 F CA -0.995 57.047 58.000 0.071 0.000 0.952 238 F CB 1.767 40.805 39.000 0.064 0.000 1.307 238 F HN 0.769 nan 8.300 nan 0.000 0.450 239 R N 3.004 123.571 120.500 0.111 0.000 2.837 239 R HA 0.933 5.266 4.340 -0.012 0.000 0.271 239 R C -2.248 174.126 176.300 0.123 0.000 0.993 239 R CA -1.069 55.051 56.100 0.033 0.000 0.931 239 R CB 2.410 32.708 30.300 -0.003 0.000 1.206 239 R HN 0.891 nan 8.270 nan 0.000 0.474 240 L N 0.682 121.984 121.223 0.131 0.000 2.424 240 L HA 0.520 4.853 4.340 -0.012 0.000 0.258 240 L C -0.791 176.038 176.870 -0.068 0.000 0.995 240 L CA -0.951 53.888 54.840 -0.000 0.000 0.821 240 L CB 3.006 45.090 42.059 0.043 0.000 1.383 240 L HN 0.778 nan 8.230 nan 0.000 0.410 241 S N 0.081 115.632 115.700 -0.249 0.000 2.568 241 S HA 0.807 5.269 4.470 -0.012 0.000 0.302 241 S C -1.546 172.858 174.600 -0.327 0.000 1.082 241 S CA -0.489 57.623 58.200 -0.145 0.000 1.009 241 S CB 1.574 64.722 63.200 -0.085 0.000 1.069 241 S HN 0.309 nan 8.310 nan 0.000 0.500 242 Y N 0.036 120.367 120.300 0.051 0.000 2.553 242 Y HA 0.414 4.957 4.550 -0.012 0.000 0.347 242 Y C -0.853 174.966 175.900 -0.134 0.000 1.019 242 Y CA -1.111 57.019 58.100 0.051 0.000 1.032 242 Y CB 0.917 39.438 38.460 0.102 0.000 1.284 242 Y HN 0.689 nan 8.280 nan 0.000 0.466 243 Y N 5.725 125.995 120.300 -0.050 0.000 2.404 243 Y HA 0.365 4.907 4.550 -0.012 0.000 0.344 243 Y C -2.297 173.293 175.900 -0.518 0.000 0.995 243 Y CA -2.984 54.979 58.100 -0.228 0.000 1.201 243 Y CB 1.201 39.593 38.460 -0.113 0.000 1.151 243 Y HN 0.263 nan 8.280 nan 0.000 0.517 244 P HA 0.027 nan 4.420 nan 0.000 0.263 244 P C -1.157 175.866 177.300 -0.462 0.000 1.601 244 P CA 0.345 62.811 63.100 -1.057 0.000 1.161 244 P CB -0.399 30.902 31.700 -0.665 0.000 1.730 245 H N 1.284 120.277 119.070 -0.129 0.000 2.683 245 H HA 0.178 4.727 4.556 -0.012 0.000 0.339 245 H C 0.369 175.681 175.328 -0.027 0.000 1.081 245 H CA 0.337 56.408 56.048 0.038 0.000 1.432 245 H CB 0.435 30.098 29.762 -0.166 0.000 1.462 245 H HN 0.395 nan 8.280 nan 0.000 0.557 246 C N 4.479 123.872 119.300 0.156 0.000 2.341 246 C HA 0.041 4.494 4.460 -0.012 0.000 0.338 246 C C 1.921 176.988 174.990 0.128 0.000 1.257 246 C CA -0.667 58.424 59.018 0.123 0.000 1.883 246 C CB 0.506 28.313 27.740 0.111 0.000 2.334 246 C HN 0.874 nan 8.230 nan 0.000 0.524 247 L N 4.209 125.473 121.223 0.069 0.000 2.034 247 L HA -0.229 4.103 4.340 -0.012 0.000 0.217 247 L C 2.391 179.323 176.870 0.103 0.000 1.077 247 L CA 2.849 57.700 54.840 0.018 0.000 0.769 247 L CB -0.843 40.942 42.059 -0.457 0.000 0.890 247 L HN 0.858 nan 8.230 nan 0.000 0.435 248 A N -1.133 121.724 122.820 0.062 0.000 1.835 248 A HA -0.245 4.067 4.320 -0.012 0.000 0.215 248 A C 2.464 180.114 177.584 0.109 0.000 1.199 248 A CA 2.688 54.763 52.037 0.062 0.000 0.615 248 A CB -1.339 17.690 19.000 0.048 0.000 0.838 248 A HN 0.666 nan 8.150 nan 0.000 0.444 249 S N -1.403 114.386 115.700 0.147 0.000 2.382 249 S HA -0.167 4.296 4.470 -0.012 0.000 0.228 249 S C 1.848 176.574 174.600 0.210 0.000 1.027 249 S CA 1.529 59.830 58.200 0.168 0.000 0.991 249 S CB -0.719 62.599 63.200 0.197 0.000 0.823 249 S HN 0.462 nan 8.310 nan 0.000 0.469 250 F N 2.925 122.956 119.950 0.135 0.000 2.146 250 F HA -0.013 4.507 4.527 -0.012 0.000 0.298 250 F C 2.545 178.431 175.800 0.143 0.000 1.096 250 F CA 1.683 59.742 58.000 0.099 0.000 1.275 250 F CB -0.967 38.056 39.000 0.038 0.000 1.008 250 F HN 0.166 nan 8.300 nan 0.000 0.480 251 T N 0.325 115.067 114.554 0.314 0.000 2.759 251 T HA -0.256 4.087 4.350 -0.012 0.000 0.269 251 T C 1.715 176.425 174.700 0.016 0.000 1.042 251 T CA 1.820 64.029 62.100 0.182 0.000 1.140 251 T CB -0.430 68.411 68.868 -0.045 0.000 0.864 251 T HN 0.636 nan 8.240 nan 0.000 0.455 252 E N 0.276 120.478 120.200 0.003 0.000 2.230 252 E HA 0.028 4.371 4.350 -0.012 0.000 0.192 252 E C 2.122 178.697 176.600 -0.042 0.000 0.987 252 E CA 0.277 56.672 56.400 -0.008 0.000 0.841 252 E CB -0.378 29.327 29.700 0.010 0.000 0.783 252 E HN 0.238 nan 8.360 nan 0.000 0.481 253 L N 1.187 122.346 121.223 -0.107 0.000 2.027 253 L HA -0.089 4.244 4.340 -0.012 0.000 0.206 253 L C 2.441 179.123 176.870 -0.314 0.000 1.074 253 L CA 1.271 55.995 54.840 -0.193 0.000 0.745 253 L CB -0.429 41.486 42.059 -0.239 0.000 0.898 253 L HN 0.224 nan 8.230 nan 0.000 0.433 254 V N -1.240 118.401 119.914 -0.456 0.000 2.667 254 V HA -0.257 3.856 4.120 -0.012 0.000 0.252 254 V C 2.314 178.362 176.094 -0.077 0.000 1.065 254 V CA 1.523 63.578 62.300 -0.408 0.000 1.083 254 V CB -0.058 31.496 31.823 -0.449 0.000 0.692 254 V HN 0.613 nan 8.190 nan 0.000 0.468 255 Q N -0.029 119.811 119.800 0.067 0.000 2.083 255 Q HA -0.183 4.150 4.340 -0.012 0.000 0.198 255 Q C 2.116 178.194 176.000 0.129 0.000 0.969 255 Q CA 1.740 57.666 55.803 0.205 0.000 0.838 255 Q CB -0.104 28.735 28.738 0.168 0.000 0.900 255 Q HN 0.912 nan 8.270 nan 0.000 0.436 256 E N 0.107 120.319 120.200 0.020 0.000 2.409 256 E HA -0.080 4.263 4.350 -0.012 0.000 0.198 256 E C 1.621 178.189 176.600 -0.054 0.000 1.024 256 E CA 0.723 57.124 56.400 0.001 0.000 0.861 256 E CB -0.055 29.636 29.700 -0.015 0.000 0.788 256 E HN 0.231 nan 8.360 nan 0.000 0.521 257 A N 0.764 123.487 122.820 -0.161 0.000 1.969 257 A HA -0.034 4.278 4.320 -0.012 0.000 0.218 257 A C 1.520 178.883 177.584 -0.369 0.000 1.169 257 A CA 0.827 52.664 52.037 -0.334 0.000 0.635 257 A CB -0.473 18.184 19.000 -0.571 0.000 0.810 257 A HN 0.294 nan 8.150 nan 0.000 0.445 258 F N -1.749 118.178 119.950 -0.039 0.000 2.505 258 F HA 0.359 4.879 4.527 -0.012 0.000 0.289 258 F C 2.100 177.896 175.800 -0.008 0.000 1.101 258 F CA 0.824 58.812 58.000 -0.020 0.000 1.446 258 F CB 0.050 39.039 39.000 -0.018 0.000 1.123 258 F HN 0.366 nan 8.300 nan 0.000 0.564 259 G N -0.879 108.021 108.800 0.166 0.000 2.218 259 G HA2 0.044 3.996 3.960 -0.012 0.000 0.216 259 G HA3 0.044 3.996 3.960 -0.012 0.000 0.216 259 G C 1.153 176.111 174.900 0.097 0.000 0.994 259 G CA 0.002 45.161 45.100 0.098 0.000 0.637 259 G HN 1.050 nan 8.290 nan 0.000 0.505 260 G N -0.897 107.984 108.800 0.135 0.000 2.480 260 G HA2 -0.073 3.880 3.960 -0.012 0.000 0.193 260 G HA3 -0.073 3.880 3.960 -0.012 0.000 0.193 260 G C 0.346 175.279 174.900 0.056 0.000 1.004 260 G CA 0.455 45.608 45.100 0.089 0.000 0.696 260 G HN 0.937 nan 8.290 nan 0.000 0.478 261 R N 1.437 121.971 120.500 0.056 0.000 3.641 261 R HA 0.532 4.865 4.340 -0.012 0.000 0.189 261 R C 0.556 176.781 176.300 -0.125 0.000 1.706 261 R CA 0.783 56.880 56.100 -0.006 0.000 1.311 261 R CB -1.069 29.242 30.300 0.019 0.000 1.330 261 R HN 0.933 nan 8.270 nan 0.000 0.727 262 C N -2.175 117.045 119.300 -0.134 0.000 3.259 262 C HA 0.439 4.892 4.460 -0.012 0.000 0.344 262 C C -1.160 173.764 174.990 -0.110 0.000 1.401 262 C CA -1.222 57.647 59.018 -0.249 0.000 1.219 262 C CB 1.808 29.221 27.740 -0.546 0.000 1.521 262 C HN 0.633 nan 8.230 nan 0.000 0.455 263 Q N 0.978 120.712 119.800 -0.110 0.000 2.523 263 Q HA 0.293 4.626 4.340 -0.012 0.000 0.251 263 Q C -0.546 175.462 176.000 0.012 0.000 1.033 263 Q CA -0.155 55.636 55.803 -0.019 0.000 0.746 263 Q CB 0.291 29.022 28.738 -0.011 0.000 1.189 263 Q HN 0.884 nan 8.270 nan 0.000 0.508 264 H N 1.194 120.255 119.070 -0.016 0.000 2.757 264 H HA 0.344 4.892 4.556 -0.012 0.000 0.370 264 H C -0.981 174.361 175.328 0.024 0.000 1.172 264 H CA 0.716 56.773 56.048 0.016 0.000 1.426 264 H CB 1.325 31.105 29.762 0.030 0.000 1.438 264 H HN 0.587 nan 8.280 nan 0.000 0.612 265 S N 1.476 117.337 115.700 0.269 0.000 2.543 265 S HA 0.378 4.840 4.470 -0.012 0.000 0.274 265 S C -1.357 173.359 174.600 0.192 0.000 1.149 265 S CA -0.723 57.615 58.200 0.230 0.000 0.866 265 S CB 1.684 64.961 63.200 0.129 0.000 1.111 265 S HN 0.412 nan 8.310 nan 0.000 0.457 266 V N 3.358 123.363 119.914 0.152 0.000 2.638 266 V HA 0.594 4.706 4.120 -0.012 0.000 0.306 266 V C -0.809 175.376 176.094 0.153 0.000 1.052 266 V CA -0.622 61.714 62.300 0.060 0.000 0.885 266 V CB 1.541 33.327 31.823 -0.063 0.000 0.999 266 V HN 0.731 nan 8.190 nan 0.000 0.424 267 L N 3.091 124.390 121.223 0.128 0.000 2.330 267 L HA 0.882 5.215 4.340 -0.012 0.000 0.271 267 L C 0.569 177.497 176.870 0.097 0.000 1.013 267 L CA -0.626 54.281 54.840 0.113 0.000 0.816 267 L CB 2.089 44.144 42.059 -0.005 0.000 1.287 267 L HN 0.786 nan 8.230 nan 0.000 0.435 268 G N -0.200 108.648 108.800 0.080 0.000 3.114 268 G HA2 0.452 4.405 3.960 -0.012 0.000 0.320 268 G HA3 0.452 4.405 3.960 -0.012 0.000 0.320 268 G C -0.645 174.180 174.900 -0.124 0.000 1.453 268 G CA -0.154 44.923 45.100 -0.039 0.000 1.084 268 G HN 0.710 nan 8.290 nan 0.000 0.516 269 D N 1.306 121.475 120.400 -0.384 0.000 2.775 269 D HA -0.221 4.412 4.640 -0.012 0.000 0.235 269 D C 0.959 176.812 176.300 -0.745 0.000 1.120 269 D CA 1.506 55.119 54.000 -0.644 0.000 0.708 269 D CB -1.691 38.976 40.800 -0.223 0.000 1.084 269 D HN 0.736 nan 8.370 nan 0.000 0.434 270 F N -4.149 115.560 119.950 -0.402 0.000 2.447 270 F HA -0.306 4.214 4.527 -0.012 0.000 0.601 270 F C 1.221 176.854 175.800 -0.278 0.000 0.503 270 F CA 1.027 58.664 58.000 -0.606 0.000 1.216 270 F CB -0.914 37.800 39.000 -0.478 0.000 1.979 270 F HN -0.009 nan 8.300 nan 0.000 0.259 271 K N 2.266 122.675 120.400 0.014 0.000 2.143 271 K HA 0.431 4.744 4.320 -0.012 0.000 0.272 271 K C -2.444 174.213 176.600 0.094 0.000 1.001 271 K CA -1.906 54.417 56.287 0.061 0.000 0.915 271 K CB 0.373 32.892 32.500 0.032 0.000 1.047 271 K HN -0.278 nan 8.250 nan 0.000 0.458 272 P HA -0.119 nan 4.420 nan 0.000 0.264 272 P C -1.187 176.227 177.300 0.188 0.000 1.183 272 P CA 0.148 63.334 63.100 0.142 0.000 0.763 272 P CB 0.187 31.952 31.700 0.108 0.000 0.807 273 Y N 3.697 124.051 120.300 0.091 0.000 2.313 273 Y HA 0.377 4.920 4.550 -0.012 0.000 0.332 273 Y C 0.438 176.386 175.900 0.079 0.000 1.071 273 Y CA -0.548 57.622 58.100 0.117 0.000 1.169 273 Y CB 0.915 39.481 38.460 0.177 0.000 1.192 273 Y HN 0.215 nan 8.280 nan 0.000 0.487 274 R N 7.909 128.104 120.500 -0.509 0.000 2.337 274 R HA 0.413 4.745 4.340 -0.012 0.000 0.319 274 R C -2.844 173.079 176.300 -0.628 0.000 0.954 274 R CA -2.202 53.662 56.100 -0.394 0.000 0.840 274 R CB 1.049 31.233 30.300 -0.194 0.000 1.164 274 R HN 0.487 nan 8.270 nan 0.000 0.472 275 P HA -0.018 nan 4.420 nan 0.000 0.260 275 P C 0.405 177.600 177.300 -0.175 0.000 1.172 275 P CA 1.245 64.192 63.100 -0.255 0.000 0.760 275 P CB 0.877 32.540 31.700 -0.062 0.000 0.773 276 G N 1.982 110.708 108.800 -0.123 0.000 2.349 276 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.213 276 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.213 276 G C 0.379 175.242 174.900 -0.062 0.000 1.044 276 G CA 0.032 45.097 45.100 -0.059 0.000 0.633 276 G HN 0.714 nan 8.290 nan 0.000 0.506 277 Q N 0.959 120.677 119.800 -0.137 0.000 2.636 277 Q HA 0.155 4.488 4.340 -0.012 0.000 0.384 277 Q C 1.709 177.711 176.000 0.004 0.000 1.200 277 Q CA 1.272 57.023 55.803 -0.088 0.000 1.120 277 Q CB 0.324 28.953 28.738 -0.183 0.000 1.170 277 Q HN 1.199 nan 8.270 nan 0.000 0.445 278 A N 4.616 127.461 122.820 0.042 0.000 1.975 278 A HA -0.093 4.220 4.320 -0.012 0.000 0.215 278 A C 0.353 177.998 177.584 0.101 0.000 1.170 278 A CA 0.518 52.594 52.037 0.064 0.000 0.656 278 A CB -0.207 18.828 19.000 0.058 0.000 0.821 278 A HN 0.791 nan 8.150 nan 0.000 0.449 279 Y N 0.739 121.040 120.300 0.002 0.000 2.425 279 Y HA 0.361 4.904 4.550 -0.012 0.000 0.331 279 Y C -0.217 175.686 175.900 0.005 0.000 1.157 279 Y CA -0.600 57.495 58.100 -0.008 0.000 1.372 279 Y CB 0.659 39.112 38.460 -0.012 0.000 1.253 279 Y HN -0.062 nan 8.280 nan 0.000 0.536 280 V N 9.713 129.154 119.914 -0.787 0.000 2.320 280 V HA 0.257 4.370 4.120 -0.012 0.000 0.265 280 V C -2.043 173.366 176.094 -1.142 0.000 1.048 280 V CA -1.887 59.967 62.300 -0.743 0.000 0.865 280 V CB 0.324 31.766 31.823 -0.634 0.000 1.043 280 V HN 0.737 nan 8.190 nan 0.000 0.474 281 P HA 0.142 nan 4.420 nan 0.000 0.269 281 P C 0.503 177.339 177.300 -0.774 0.000 1.215 281 P CA -0.146 62.490 63.100 -0.774 0.000 0.780 281 P CB 0.733 31.933 31.700 -0.834 0.000 0.898 282 C N 0.083 119.044 119.300 -0.566 0.000 2.527 282 C HA 0.147 4.600 4.460 -0.012 0.000 0.280 282 C C 0.453 174.940 174.990 -0.838 0.000 1.353 282 C CA 0.707 59.377 59.018 -0.580 0.000 1.749 282 C CB -0.971 26.603 27.740 -0.277 0.000 2.088 282 C HN 0.502 nan 8.230 nan 0.000 0.508 283 Y N -1.919 117.986 120.300 -0.659 0.000 2.576 283 Y HA 0.608 5.151 4.550 -0.012 0.000 0.346 283 Y C -0.642 174.794 175.900 -0.773 0.000 1.018 283 Y CA -1.344 56.381 58.100 -0.625 0.000 1.050 283 Y CB 0.724 38.908 38.460 -0.460 0.000 1.280 283 Y HN -0.118 nan 8.280 nan 0.000 0.474 284 F N 2.273 122.075 119.950 -0.248 0.000 2.477 284 F HA 0.564 5.083 4.527 -0.012 0.000 0.335 284 F C -0.540 175.133 175.800 -0.211 0.000 1.130 284 F CA -1.081 56.739 58.000 -0.300 0.000 0.948 284 F CB 1.204 39.989 39.000 -0.358 0.000 1.154 284 F HN 0.169 nan 8.300 nan 0.000 0.439 285 I N 4.141 124.762 120.570 0.086 0.000 2.330 285 I HA 0.258 4.421 4.170 -0.012 0.000 0.289 285 I C -0.294 175.974 176.117 0.253 0.000 1.001 285 I CA -0.494 60.883 61.300 0.129 0.000 1.193 285 I CB 0.859 38.841 38.000 -0.031 0.000 1.345 285 I HN 0.529 nan 8.210 nan 0.000 0.461 286 H N 5.910 125.028 119.070 0.080 0.000 2.652 286 H HA 0.343 4.892 4.556 -0.012 0.000 0.298 286 H C -0.450 174.869 175.328 -0.016 0.000 1.076 286 H CA -0.833 55.241 56.048 0.043 0.000 1.360 286 H CB 1.725 31.529 29.762 0.070 0.000 1.421 286 H HN 0.414 nan 8.280 nan 0.000 0.464 287 V N 2.793 122.739 119.914 0.053 0.000 2.328 287 V HA 0.384 4.496 4.120 -0.012 0.000 0.278 287 V C -0.612 175.420 176.094 -0.104 0.000 1.021 287 V CA -0.898 61.421 62.300 0.033 0.000 0.838 287 V CB 0.664 32.562 31.823 0.124 0.000 0.999 287 V HN 0.363 nan 8.190 nan 0.000 0.447 288 L N 4.535 125.679 121.223 -0.131 0.000 2.333 288 L HA 0.591 4.924 4.340 -0.012 0.000 0.280 288 L C 0.075 176.804 176.870 -0.234 0.000 1.004 288 L CA -0.401 54.317 54.840 -0.204 0.000 0.820 288 L CB 1.771 43.714 42.059 -0.192 0.000 1.247 288 L HN 0.699 nan 8.230 nan 0.000 0.416 289 K N 3.386 123.649 120.400 -0.229 0.000 2.347 289 K HA 0.270 4.583 4.320 -0.012 0.000 0.262 289 K C -0.169 176.262 176.600 -0.282 0.000 1.052 289 K CA -0.656 55.503 56.287 -0.213 0.000 0.946 289 K CB 0.609 33.046 32.500 -0.104 0.000 1.220 289 K HN 0.495 nan 8.250 nan 0.000 0.450 290 K N 2.156 122.335 120.400 -0.368 0.000 2.527 290 K HA -0.051 4.262 4.320 -0.012 0.000 0.278 290 K C -0.060 176.430 176.600 -0.182 0.000 0.981 290 K CA 0.680 56.731 56.287 -0.393 0.000 1.009 290 K CB 0.713 33.067 32.500 -0.243 0.000 0.895 290 K HN 0.566 nan 8.250 nan 0.000 0.493 291 T N 1.896 116.363 114.554 -0.144 0.000 3.499 291 T HA 0.189 4.532 4.350 -0.012 0.000 0.227 291 T C 0.711 175.394 174.700 -0.029 0.000 0.946 291 T CA 0.268 62.328 62.100 -0.066 0.000 1.368 291 T CB -0.144 68.692 68.868 -0.053 0.000 1.227 291 T HN 0.749 nan 8.240 nan 0.000 0.398 292 G N 0.000 108.791 108.800 -0.015 0.000 5.446 292 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 292 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 292 G CA 0.000 45.107 45.100 0.012 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925