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 2i91_1_A DATA FIRST_RESID 5 DATA SEQUENCE MDQTQPLNEK QVPNSEGCYV WQVSDMNRLR RFLCFGSEGG TYYIEEKKLG DATA SEQUENCE QENAEALLRL IEDGKGCEVV QEIKTFSQEG RAAKQEPTLF ALAVCSQCSD DATA SEQUENCE IKTKQAAFRA VPEVCRIPTH LFTFIQFKKD LXXXXXXXXW GRALRKAVSD DATA SEQUENCE WYNTKDALNL AMAVTKYKQR NGWSHKDLLR LSHIKPANEG LTMVAKYVSK DATA SEQUENCE GWKEVQEAYX XXXXSPETEK VLKYLEATER VKRTKDELEI IHLIDEYRLV DATA SEQUENCE REHLLTIHLK SKEIWKSLLQ DMPLTALLRN LGKMTADSVL APASSEVSSV DATA SEQUENCE CERLTNEKLL KKARIHPFHI LVALETYKKG HGNRGKLRWI PDTSIVEALD DATA SEQUENCE NAFYKSFKLV EPTGKRFLLA IDVSASMNQR VLGSILNASV VAAAMCMLVA DATA SEQUENCE RTEKDSHMVA FSDEMLPCPI TVNMLLHEVV EKMSDITMGS TDCALPMLWA DATA SEQUENCE QKTNTAADIF IVFTDCETNV EDVHPATALK QYREKMGIPA KLIVCAMTSN DATA SEQUENCE GFSIADPDDR GMLDICGFDS GALDVIRNFT LDL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.321 176.300 0.035 0.000 1.140 5 M CA 0.000 55.317 55.300 0.029 0.000 0.988 5 M CB 0.000 32.627 32.600 0.045 0.000 1.302 6 D N 2.502 122.897 120.400 -0.007 0.000 2.758 6 D HA 0.392 5.033 4.640 0.002 0.000 0.279 6 D C -0.018 176.101 176.300 -0.302 0.000 1.111 6 D CA -0.280 53.654 54.000 -0.110 0.000 1.109 6 D CB 0.389 41.138 40.800 -0.085 0.000 1.428 6 D HN 0.750 nan 8.370 nan 0.000 0.586 7 Q N -0.766 118.750 119.800 -0.474 0.000 2.364 7 Q HA -0.076 4.265 4.340 0.002 0.000 0.209 7 Q C 1.613 177.530 176.000 -0.140 0.000 0.977 7 Q CA 1.779 57.236 55.803 -0.577 0.000 0.885 7 Q CB -0.505 28.017 28.738 -0.361 0.000 0.941 7 Q HN 0.742 nan 8.270 nan 0.000 0.464 8 T N -2.340 112.175 114.554 -0.064 0.000 3.035 8 T HA -0.080 4.271 4.350 0.002 0.000 0.268 8 T C 0.650 175.409 174.700 0.098 0.000 1.109 8 T CA 0.476 62.601 62.100 0.041 0.000 1.119 8 T CB 0.128 69.001 68.868 0.008 0.000 0.900 8 T HN 0.169 nan 8.240 nan 0.000 0.503 9 Q N 1.648 121.457 119.800 0.015 0.000 2.348 9 Q HA 0.465 4.806 4.340 0.002 0.000 0.271 9 Q C -2.928 172.912 176.000 -0.266 0.000 1.067 9 Q CA -2.994 52.709 55.803 -0.166 0.000 0.839 9 Q CB 2.224 30.902 28.738 -0.100 0.000 1.354 9 Q HN 0.161 nan 8.270 nan 0.000 0.447 10 P HA 0.068 nan 4.420 nan 0.000 0.280 10 P C -0.007 177.069 177.300 -0.374 0.000 1.244 10 P CA -0.017 62.678 63.100 -0.675 0.000 0.784 10 P CB 1.186 32.370 31.700 -0.861 0.000 0.913 11 L N 2.067 123.015 121.223 -0.459 0.000 2.179 11 L HA -0.064 4.277 4.340 0.002 0.000 0.208 11 L C 0.871 177.644 176.870 -0.162 0.000 1.096 11 L CA 1.464 56.089 54.840 -0.358 0.000 0.779 11 L CB -0.316 41.459 42.059 -0.473 0.000 0.922 11 L HN 0.618 nan 8.230 nan 0.000 0.443 12 N N -3.636 114.981 118.700 -0.139 0.000 3.046 12 N HA 0.045 4.786 4.740 0.002 0.000 0.243 12 N C 0.016 175.518 175.510 -0.014 0.000 1.452 12 N CA -0.677 52.356 53.050 -0.027 0.000 0.882 12 N CB 0.610 39.145 38.487 0.081 0.000 1.425 12 N HN -0.198 nan 8.380 nan 0.000 0.517 13 E N 0.702 120.913 120.200 0.019 0.000 2.086 13 E HA -0.295 4.055 4.350 0.002 0.000 0.205 13 E C 0.787 177.434 176.600 0.079 0.000 1.027 13 E CA 2.309 58.731 56.400 0.037 0.000 0.830 13 E CB -0.233 29.493 29.700 0.043 0.000 0.751 13 E HN 0.642 nan 8.360 nan 0.000 0.456 14 K N 1.024 121.506 120.400 0.137 0.000 2.077 14 K HA -0.188 4.133 4.320 0.002 0.000 0.213 14 K C 0.938 177.653 176.600 0.193 0.000 1.051 14 K CA 1.179 57.594 56.287 0.214 0.000 0.929 14 K CB -0.398 32.311 32.500 0.348 0.000 0.715 14 K HN 0.288 nan 8.250 nan 0.000 0.451 15 Q N 0.986 120.810 119.800 0.040 0.000 2.469 15 Q HA 0.086 4.427 4.340 0.002 0.000 0.279 15 Q C -0.055 175.999 176.000 0.091 0.000 1.097 15 Q CA 0.224 55.939 55.803 -0.147 0.000 0.951 15 Q CB 0.780 29.306 28.738 -0.354 0.000 1.297 15 Q HN 0.147 nan 8.270 nan 0.000 0.465 16 V N -2.030 117.913 119.914 0.048 0.000 3.130 16 V HA 0.669 4.790 4.120 0.002 0.000 0.310 16 V C -2.706 173.163 176.094 -0.375 0.000 1.158 16 V CA -2.617 59.673 62.300 -0.017 0.000 1.029 16 V CB 1.938 33.791 31.823 0.051 0.000 1.057 16 V HN 0.663 nan 8.190 nan 0.000 0.436 17 P HA 0.286 nan 4.420 nan 0.000 0.279 17 P C -0.621 176.280 177.300 -0.665 0.000 1.239 17 P CA -0.059 62.487 63.100 -0.922 0.000 0.789 17 P CB 0.808 32.046 31.700 -0.769 0.000 0.933 18 N N 1.213 119.456 118.700 -0.762 0.000 2.318 18 N HA 0.056 4.797 4.740 0.002 0.000 0.283 18 N C 1.278 176.407 175.510 -0.634 0.000 1.306 18 N CA -0.241 52.157 53.050 -1.087 0.000 0.941 18 N CB -0.666 37.276 38.487 -0.907 0.000 1.059 18 N HN 0.360 nan 8.380 nan 0.000 0.496 19 S N -0.079 115.265 115.700 -0.592 0.000 2.593 19 S HA 0.067 4.538 4.470 0.002 0.000 0.217 19 S C 0.657 175.010 174.600 -0.410 0.000 0.966 19 S CA 0.289 58.275 58.200 -0.358 0.000 0.914 19 S CB 0.117 63.087 63.200 -0.383 0.000 0.776 19 S HN 0.356 nan 8.310 nan 0.000 0.523 20 E N -0.234 119.696 120.200 -0.450 0.000 2.562 20 E HA 0.256 4.607 4.350 0.002 0.000 0.214 20 E C 1.316 177.795 176.600 -0.201 0.000 0.979 20 E CA 0.426 56.658 56.400 -0.279 0.000 1.002 20 E CB 0.907 30.446 29.700 -0.269 0.000 1.048 20 E HN 0.449 nan 8.360 nan 0.000 0.488 21 G N 0.969 109.610 108.800 -0.265 0.000 2.234 21 G HA2 -0.280 3.681 3.960 0.002 0.000 0.235 21 G HA3 -0.280 3.681 3.960 0.002 0.000 0.235 21 G C 0.660 175.407 174.900 -0.256 0.000 0.997 21 G CA 0.203 45.167 45.100 -0.227 0.000 0.623 21 G HN 0.302 nan 8.290 nan 0.000 0.514 22 C N 0.969 120.126 119.300 -0.238 0.000 2.604 22 C HA 0.638 5.098 4.460 0.002 0.000 0.396 22 C C 0.559 175.399 174.990 -0.249 0.000 1.282 22 C CA -0.678 58.257 59.018 -0.137 0.000 2.292 22 C CB -0.266 27.399 27.740 -0.125 0.000 2.633 22 C HN 0.318 nan 8.230 nan 0.000 0.620 23 Y N 1.172 121.394 120.300 -0.129 0.000 2.308 23 Y HA 0.531 5.082 4.550 0.001 0.000 0.329 23 Y C 0.681 176.477 175.900 -0.174 0.000 1.111 23 Y CA -0.025 57.992 58.100 -0.139 0.000 1.179 23 Y CB 0.718 39.122 38.460 -0.095 0.000 1.201 23 Y HN 0.579 nan 8.280 nan 0.000 0.483 24 V N -1.239 118.571 119.914 -0.174 0.000 3.103 24 V HA 0.568 4.689 4.120 0.002 0.000 0.311 24 V C -1.189 174.778 176.094 -0.212 0.000 1.322 24 V CA -1.525 60.660 62.300 -0.191 0.000 1.063 24 V CB 2.050 33.836 31.823 -0.062 0.000 1.090 24 V HN 0.698 nan 8.190 nan 0.000 0.462 25 W N 0.240 121.613 121.300 0.122 0.000 2.415 25 W HA 0.590 5.251 4.660 0.002 0.000 0.355 25 W C -0.012 176.600 176.519 0.154 0.000 1.161 25 W CA -0.219 57.196 57.345 0.117 0.000 1.315 25 W CB 1.700 31.210 29.460 0.084 0.000 1.261 25 W HN 0.801 nan 8.180 nan 0.000 0.636 26 Q N 1.448 121.477 119.800 0.381 0.000 2.331 26 Q HA 0.292 4.633 4.340 0.002 0.000 0.257 26 Q C -0.346 175.766 176.000 0.187 0.000 0.957 26 Q CA -0.322 55.632 55.803 0.251 0.000 0.923 26 Q CB 1.287 30.130 28.738 0.174 0.000 1.212 26 Q HN 0.229 nan 8.270 nan 0.000 0.443 27 V N 3.782 123.786 119.914 0.150 0.000 2.872 27 V HA -0.121 4.000 4.120 0.002 0.000 0.302 27 V C 0.469 176.597 176.094 0.057 0.000 1.166 27 V CA 0.873 63.231 62.300 0.096 0.000 1.298 27 V CB 0.829 32.696 31.823 0.074 0.000 0.894 27 V HN 1.004 nan 8.190 nan 0.000 0.509 28 S N 3.630 119.353 115.700 0.038 0.000 2.568 28 S HA 0.023 4.494 4.470 0.002 0.000 0.282 28 S C 0.879 175.485 174.600 0.011 0.000 1.338 28 S CA -0.201 58.011 58.200 0.021 0.000 1.045 28 S CB 0.713 63.919 63.200 0.010 0.000 0.873 28 S HN 0.730 nan 8.310 nan 0.000 0.516 29 D N 1.746 122.146 120.400 -0.001 0.000 2.123 29 D HA -0.119 4.522 4.640 0.002 0.000 0.196 29 D C 1.872 178.162 176.300 -0.017 0.000 0.992 29 D CA 1.301 55.291 54.000 -0.017 0.000 0.833 29 D CB -0.212 40.572 40.800 -0.027 0.000 0.954 29 D HN 0.469 nan 8.370 nan 0.000 0.455 30 M N 0.739 120.334 119.600 -0.009 0.000 2.108 30 M HA -0.113 4.368 4.480 0.002 0.000 0.261 30 M C 1.707 178.008 176.300 0.002 0.000 1.066 30 M CA 1.085 56.382 55.300 -0.006 0.000 1.107 30 M CB -0.950 31.652 32.600 0.004 0.000 1.356 30 M HN 0.103 nan 8.290 nan 0.000 0.406 31 N N -0.762 117.948 118.700 0.016 0.000 2.244 31 N HA -0.143 4.598 4.740 0.002 0.000 0.183 31 N C 1.789 177.323 175.510 0.040 0.000 1.016 31 N CA 0.690 53.760 53.050 0.033 0.000 0.866 31 N CB -0.051 38.459 38.487 0.037 0.000 0.980 31 N HN 0.373 nan 8.380 nan 0.000 0.430 32 R N 0.968 121.483 120.500 0.025 0.000 2.189 32 R HA -0.028 4.313 4.340 0.002 0.000 0.218 32 R C 2.183 178.512 176.300 0.047 0.000 1.074 32 R CA 0.355 56.475 56.100 0.034 0.000 0.991 32 R CB -0.044 30.251 30.300 -0.008 0.000 0.883 32 R HN 0.104 nan 8.270 nan 0.000 0.457 33 L N 1.011 122.239 121.223 0.008 0.000 2.027 33 L HA -0.129 4.212 4.340 0.002 0.000 0.206 33 L C 2.037 178.882 176.870 -0.041 0.000 1.074 33 L CA 1.721 56.563 54.840 0.004 0.000 0.745 33 L CB -0.252 41.778 42.059 -0.049 0.000 0.898 33 L HN 0.030 nan 8.230 nan 0.000 0.433 34 R N -0.704 119.733 120.500 -0.106 0.000 2.081 34 R HA -0.116 4.225 4.340 0.002 0.000 0.235 34 R C 2.360 178.610 176.300 -0.083 0.000 1.131 34 R CA 1.642 57.604 56.100 -0.231 0.000 0.960 34 R CB -0.422 29.855 30.300 -0.038 0.000 0.856 34 R HN 0.398 nan 8.270 nan 0.000 0.436 35 R N -0.017 120.529 120.500 0.077 0.000 2.096 35 R HA -0.185 4.156 4.340 0.002 0.000 0.240 35 R C 2.192 178.611 176.300 0.197 0.000 1.139 35 R CA 1.887 58.116 56.100 0.215 0.000 0.952 35 R CB -0.563 29.891 30.300 0.258 0.000 0.854 35 R HN 0.223 nan 8.270 nan 0.000 0.436 36 F N 1.579 121.531 119.950 0.005 0.000 2.095 36 F HA -0.207 4.321 4.527 0.001 0.000 0.298 36 F C 2.030 177.779 175.800 -0.086 0.000 1.104 36 F CA 1.381 59.369 58.000 -0.020 0.000 1.232 36 F CB -0.096 38.876 39.000 -0.047 0.000 0.987 36 F HN -0.071 nan 8.300 nan 0.000 0.475 37 L N -0.635 120.411 121.223 -0.296 0.000 2.079 37 L HA -0.306 4.035 4.340 0.002 0.000 0.210 37 L C 2.462 179.091 176.870 -0.402 0.000 1.081 37 L CA 1.291 55.862 54.840 -0.448 0.000 0.752 37 L CB -0.890 40.832 42.059 -0.561 0.000 0.896 37 L HN 0.364 nan 8.230 nan 0.000 0.433 38 C N -1.478 117.611 119.300 -0.352 0.000 2.492 38 C HA -0.012 4.449 4.460 0.002 0.000 0.279 38 C C 2.341 176.967 174.990 -0.606 0.000 1.335 38 C CA 0.148 58.881 59.018 -0.475 0.000 1.734 38 C CB -0.653 26.744 27.740 -0.572 0.000 2.027 38 C HN 0.428 nan 8.230 nan 0.000 0.496 39 F N 0.367 120.217 119.950 -0.168 0.000 2.717 39 F HA 0.356 4.884 4.527 0.002 0.000 0.297 39 F C 1.881 177.556 175.800 -0.208 0.000 1.113 39 F CA 0.672 58.573 58.000 -0.165 0.000 1.319 39 F CB -0.480 38.491 39.000 -0.049 0.000 1.097 39 F HN 0.381 nan 8.300 nan 0.000 0.595 40 G N 1.173 109.863 108.800 -0.184 0.000 2.575 40 G HA2 -0.297 3.664 3.960 0.002 0.000 0.267 40 G HA3 -0.297 3.664 3.960 0.002 0.000 0.267 40 G C 0.499 175.432 174.900 0.055 0.000 1.264 40 G CA 0.245 45.163 45.100 -0.302 0.000 0.935 40 G HN 0.475 nan 8.290 nan 0.000 0.568 41 S N -0.596 115.147 115.700 0.071 0.000 3.053 41 S HA 0.368 4.839 4.470 0.002 0.000 0.255 41 S C 0.026 174.652 174.600 0.043 0.000 0.976 41 S CA 0.399 58.658 58.200 0.099 0.000 1.159 41 S CB 0.639 63.924 63.200 0.142 0.000 1.110 41 S HN 0.789 nan 8.310 nan 0.000 0.633 42 E N 1.514 121.728 120.200 0.023 0.000 2.384 42 E HA 0.428 4.778 4.350 0.002 0.000 0.266 42 E C 1.153 177.768 176.600 0.025 0.000 1.012 42 E CA 0.320 56.732 56.400 0.021 0.000 0.901 42 E CB 0.254 29.966 29.700 0.020 0.000 0.967 42 E HN 0.419 nan 8.360 nan 0.000 0.435 43 G N 2.611 111.424 108.800 0.022 0.000 2.228 43 G HA2 -0.358 3.603 3.960 0.002 0.000 0.270 43 G HA3 -0.358 3.603 3.960 0.002 0.000 0.270 43 G C 0.825 175.737 174.900 0.020 0.000 0.976 43 G CA 0.399 45.511 45.100 0.021 0.000 0.636 43 G HN 1.245 nan 8.290 nan 0.000 0.542 44 G N -1.194 107.621 108.800 0.025 0.000 2.598 44 G HA2 0.219 4.180 3.960 0.002 0.000 0.269 44 G HA3 0.219 4.180 3.960 0.002 0.000 0.269 44 G C 0.620 175.542 174.900 0.036 0.000 1.289 44 G CA 1.924 47.042 45.100 0.031 0.000 0.926 44 G HN 2.456 nan 8.290 nan 0.000 0.567 45 T N -3.982 110.605 114.554 0.057 0.000 2.870 45 T HA 0.565 4.916 4.350 0.002 0.000 0.277 45 T C 1.067 175.822 174.700 0.091 0.000 1.000 45 T CA 0.566 62.718 62.100 0.087 0.000 0.982 45 T CB 1.530 70.486 68.868 0.148 0.000 1.249 45 T HN 1.123 nan 8.240 nan 0.000 0.589 46 Y N -0.187 120.070 120.300 -0.072 0.000 2.256 46 Y HA -0.130 4.421 4.550 0.001 0.000 0.288 46 Y C 1.633 177.337 175.900 -0.327 0.000 1.155 46 Y CA 1.472 59.418 58.100 -0.255 0.000 1.203 46 Y CB -0.224 37.978 38.460 -0.430 0.000 0.980 46 Y HN 0.700 nan 8.280 nan 0.000 0.530 47 Y N -0.960 119.382 120.300 0.070 0.000 2.524 47 Y HA 0.268 4.818 4.550 0.002 0.000 0.270 47 Y C 0.174 176.076 175.900 0.002 0.000 1.094 47 Y CA -0.256 57.843 58.100 -0.003 0.000 1.276 47 Y CB 0.457 38.972 38.460 0.091 0.000 1.130 47 Y HN -0.193 nan 8.280 nan 0.000 0.536 48 I N 0.794 121.472 120.570 0.179 0.000 2.354 48 I HA 0.192 4.363 4.170 0.002 0.000 0.292 48 I C -0.187 175.957 176.117 0.046 0.000 0.989 48 I CA -0.949 60.413 61.300 0.104 0.000 1.188 48 I CB 1.214 39.275 38.000 0.102 0.000 1.342 48 I HN -0.080 nan 8.210 nan 0.000 0.457 49 E N 4.801 125.015 120.200 0.023 0.000 2.383 49 E HA -0.004 4.347 4.350 0.002 0.000 0.264 49 E C 0.913 177.518 176.600 0.009 0.000 1.050 49 E CA 0.123 56.527 56.400 0.006 0.000 0.896 49 E CB 0.965 30.664 29.700 -0.002 0.000 0.982 49 E HN 0.621 nan 8.360 nan 0.000 0.424 50 E N 3.341 123.545 120.200 0.007 0.000 2.095 50 E HA -0.347 4.004 4.350 0.002 0.000 0.212 50 E C 1.729 178.329 176.600 -0.000 0.000 1.044 50 E CA 2.255 58.660 56.400 0.008 0.000 0.857 50 E CB 0.058 29.762 29.700 0.007 0.000 0.764 50 E HN 0.448 nan 8.360 nan 0.000 0.462 51 K N 0.705 121.102 120.400 -0.005 0.000 2.001 51 K HA -0.260 4.061 4.320 0.002 0.000 0.214 51 K C 2.300 178.890 176.600 -0.017 0.000 1.050 51 K CA 2.131 58.411 56.287 -0.012 0.000 0.934 51 K CB -0.227 32.268 32.500 -0.008 0.000 0.718 51 K HN -0.011 nan 8.250 nan 0.000 0.443 52 K N 0.726 121.120 120.400 -0.010 0.000 2.283 52 K HA -0.079 4.242 4.320 0.002 0.000 0.202 52 K C 2.153 178.739 176.600 -0.023 0.000 1.048 52 K CA 0.618 56.897 56.287 -0.014 0.000 0.948 52 K CB 0.015 32.512 32.500 -0.004 0.000 0.742 52 K HN 0.262 nan 8.250 nan 0.000 0.458 53 L N 0.013 121.228 121.223 -0.013 0.000 2.072 53 L HA -0.065 4.276 4.340 0.002 0.000 0.205 53 L C 2.256 179.107 176.870 -0.033 0.000 1.079 53 L CA 1.601 56.433 54.840 -0.013 0.000 0.752 53 L CB -0.644 41.426 42.059 0.019 0.000 0.906 53 L HN 0.405 nan 8.230 nan 0.000 0.436 54 G N -1.212 107.568 108.800 -0.033 0.000 2.422 54 G HA2 -0.264 3.697 3.960 0.002 0.000 0.218 54 G HA3 -0.264 3.697 3.960 0.002 0.000 0.218 54 G C 1.408 176.243 174.900 -0.108 0.000 1.146 54 G CA 0.287 45.341 45.100 -0.076 0.000 0.769 54 G HN 0.405 nan 8.290 nan 0.000 0.547 55 Q N -0.103 119.654 119.800 -0.071 0.000 2.079 55 Q HA -0.078 4.263 4.340 0.002 0.000 0.200 55 Q C 2.491 178.441 176.000 -0.083 0.000 0.974 55 Q CA 1.199 56.965 55.803 -0.063 0.000 0.840 55 Q CB -0.102 28.612 28.738 -0.039 0.000 0.898 55 Q HN 0.588 nan 8.270 nan 0.000 0.430 56 E N 0.465 120.612 120.200 -0.088 0.000 2.077 56 E HA -0.178 4.173 4.350 0.002 0.000 0.193 56 E C 1.608 178.121 176.600 -0.146 0.000 0.989 56 E CA 1.142 57.479 56.400 -0.104 0.000 0.800 56 E CB -0.012 29.622 29.700 -0.109 0.000 0.746 56 E HN 0.347 nan 8.360 nan 0.000 0.452 57 N N 0.335 118.918 118.700 -0.196 0.000 2.216 57 N HA -0.081 4.660 4.740 0.002 0.000 0.183 57 N C 1.642 176.941 175.510 -0.352 0.000 1.017 57 N CA 1.029 53.878 53.050 -0.335 0.000 0.861 57 N CB -0.037 38.108 38.487 -0.570 0.000 0.986 57 N HN 0.094 nan 8.380 nan 0.000 0.428 58 A N 1.194 123.866 122.820 -0.247 0.000 1.902 58 A HA -0.166 4.155 4.320 0.002 0.000 0.217 58 A C 1.940 179.442 177.584 -0.138 0.000 1.181 58 A CA 1.357 53.300 52.037 -0.156 0.000 0.623 58 A CB -0.449 18.525 19.000 -0.042 0.000 0.818 58 A HN 0.292 nan 8.150 nan 0.000 0.443 59 E N -0.160 119.971 120.200 -0.116 0.000 2.058 59 E HA -0.148 4.203 4.350 0.002 0.000 0.194 59 E C 2.305 178.847 176.600 -0.097 0.000 0.997 59 E CA 1.074 57.419 56.400 -0.090 0.000 0.801 59 E CB -0.318 29.338 29.700 -0.073 0.000 0.746 59 E HN 0.621 nan 8.360 nan 0.000 0.450 60 A N 1.231 123.981 122.820 -0.117 0.000 1.933 60 A HA -0.161 4.160 4.320 0.002 0.000 0.218 60 A C 2.133 179.651 177.584 -0.111 0.000 1.175 60 A CA 0.929 52.903 52.037 -0.104 0.000 0.628 60 A CB -0.463 18.470 19.000 -0.112 0.000 0.814 60 A HN 0.199 nan 8.150 nan 0.000 0.444 61 L N -0.222 120.911 121.223 -0.150 0.000 1.976 61 L HA -0.121 4.220 4.340 0.002 0.000 0.209 61 L C 2.269 179.070 176.870 -0.115 0.000 1.071 61 L CA 1.929 56.681 54.840 -0.147 0.000 0.746 61 L CB -1.008 40.933 42.059 -0.197 0.000 0.890 61 L HN 0.352 nan 8.230 nan 0.000 0.432 62 L N -0.581 120.574 121.223 -0.113 0.000 2.079 62 L HA -0.221 4.120 4.340 0.002 0.000 0.210 62 L C 2.763 179.592 176.870 -0.067 0.000 1.081 62 L CA 1.601 56.387 54.840 -0.089 0.000 0.752 62 L CB -0.594 41.416 42.059 -0.081 0.000 0.896 62 L HN 0.272 nan 8.230 nan 0.000 0.433 63 R N -0.077 120.385 120.500 -0.064 0.000 2.091 63 R HA -0.168 4.173 4.340 0.002 0.000 0.238 63 R C 2.308 178.582 176.300 -0.043 0.000 1.136 63 R CA 1.444 57.516 56.100 -0.047 0.000 0.959 63 R CB -0.287 29.987 30.300 -0.044 0.000 0.856 63 R HN 0.301 nan 8.270 nan 0.000 0.437 64 L N 0.248 121.440 121.223 -0.051 0.000 1.989 64 L HA -0.244 4.097 4.340 0.002 0.000 0.211 64 L C 2.399 179.244 176.870 -0.041 0.000 1.071 64 L CA 1.483 56.297 54.840 -0.043 0.000 0.749 64 L CB -0.465 41.563 42.059 -0.051 0.000 0.890 64 L HN 0.257 nan 8.230 nan 0.000 0.431 65 I N -0.769 119.771 120.570 -0.051 0.000 2.163 65 I HA -0.274 3.897 4.170 0.002 0.000 0.243 65 I C 2.658 178.754 176.117 -0.035 0.000 1.085 65 I CA 0.996 62.268 61.300 -0.047 0.000 1.347 65 I CB -0.416 37.548 38.000 -0.060 0.000 1.044 65 I HN 0.268 nan 8.210 nan 0.000 0.408 66 E N 1.159 121.337 120.200 -0.035 0.000 2.048 66 E HA -0.251 4.100 4.350 0.002 0.000 0.202 66 E C 1.559 178.147 176.600 -0.020 0.000 1.021 66 E CA 1.582 57.967 56.400 -0.026 0.000 0.825 66 E CB -0.589 29.096 29.700 -0.025 0.000 0.756 66 E HN 0.492 nan 8.360 nan 0.000 0.454 67 D N -0.810 119.578 120.400 -0.020 0.000 2.371 67 D HA -0.001 4.640 4.640 0.002 0.000 0.234 67 D C 1.183 177.475 176.300 -0.013 0.000 1.049 67 D CA 0.964 54.956 54.000 -0.014 0.000 0.907 67 D CB 0.210 41.002 40.800 -0.013 0.000 0.891 67 D HN 0.398 nan 8.370 nan 0.000 0.531 68 G N 1.436 110.227 108.800 -0.015 0.000 2.241 68 G HA2 -0.300 3.661 3.960 0.002 0.000 0.244 68 G HA3 -0.300 3.661 3.960 0.002 0.000 0.244 68 G C 1.143 176.034 174.900 -0.015 0.000 0.998 68 G CA -0.118 44.974 45.100 -0.013 0.000 0.621 68 G HN 0.199 nan 8.290 nan 0.000 0.519 69 K N 1.706 122.096 120.400 -0.018 0.000 2.633 69 K HA 0.040 4.361 4.320 0.002 0.000 0.193 69 K C 2.384 178.968 176.600 -0.025 0.000 1.033 69 K CA 1.002 57.278 56.287 -0.019 0.000 0.980 69 K CB -0.797 31.691 32.500 -0.021 0.000 0.800 69 K HN 0.554 nan 8.250 nan 0.000 0.493 70 G N 1.026 109.809 108.800 -0.028 0.000 2.529 70 G HA2 -0.321 3.640 3.960 0.002 0.000 0.219 70 G HA3 -0.321 3.640 3.960 0.002 0.000 0.219 70 G C 1.660 176.540 174.900 -0.033 0.000 1.177 70 G CA 1.108 46.187 45.100 -0.035 0.000 0.773 70 G HN 0.396 nan 8.290 nan 0.000 0.573 71 C N -0.101 119.187 119.300 -0.021 0.000 2.468 71 C HA 0.170 4.630 4.460 0.002 0.000 0.277 71 C C 2.555 177.537 174.990 -0.014 0.000 1.400 71 C CA 0.607 59.615 59.018 -0.017 0.000 1.770 71 C CB -0.529 27.206 27.740 -0.009 0.000 1.905 71 C HN 0.646 nan 8.230 nan 0.000 0.519 72 E N 0.863 121.057 120.200 -0.011 0.000 2.106 72 E HA -0.145 4.206 4.350 0.002 0.000 0.192 72 E C 2.075 178.670 176.600 -0.008 0.000 0.984 72 E CA 1.060 57.458 56.400 -0.004 0.000 0.806 72 E CB 0.123 29.823 29.700 -0.001 0.000 0.750 72 E HN 0.425 nan 8.360 nan 0.000 0.458 73 V N 0.609 120.509 119.914 -0.023 0.000 2.255 73 V HA -0.271 3.849 4.120 0.002 0.000 0.247 73 V C 2.453 178.525 176.094 -0.037 0.000 1.051 73 V CA 1.577 63.856 62.300 -0.036 0.000 1.018 73 V CB -0.425 31.366 31.823 -0.053 0.000 0.641 73 V HN 0.193 nan 8.190 nan 0.000 0.445 74 V N -0.264 119.625 119.914 -0.042 0.000 2.332 74 V HA -0.335 3.786 4.120 0.002 0.000 0.248 74 V C 2.485 178.564 176.094 -0.024 0.000 1.055 74 V CA 2.374 64.646 62.300 -0.047 0.000 1.038 74 V CB -0.750 31.041 31.823 -0.055 0.000 0.651 74 V HN 0.598 nan 8.190 nan 0.000 0.450 75 Q N 0.464 120.259 119.800 -0.009 0.000 2.096 75 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 75 Q C 2.065 178.086 176.000 0.035 0.000 0.982 75 Q CA 2.315 58.123 55.803 0.009 0.000 0.850 75 Q CB -0.360 28.385 28.738 0.012 0.000 0.901 75 Q HN 0.661 nan 8.270 nan 0.000 0.422 76 E N -0.239 119.985 120.200 0.040 0.000 2.072 76 E HA -0.081 4.270 4.350 0.002 0.000 0.191 76 E C 1.833 178.494 176.600 0.102 0.000 0.985 76 E CA 1.303 57.759 56.400 0.093 0.000 0.801 76 E CB -0.323 29.405 29.700 0.047 0.000 0.750 76 E HN 0.521 nan 8.360 nan 0.000 0.452 77 I N 0.464 121.041 120.570 0.012 0.000 2.163 77 I HA -0.308 3.863 4.170 0.002 0.000 0.243 77 I C 2.512 178.648 176.117 0.031 0.000 1.085 77 I CA 1.400 62.695 61.300 -0.009 0.000 1.347 77 I CB -0.281 37.691 38.000 -0.046 0.000 1.044 77 I HN 0.125 nan 8.210 nan 0.000 0.408 78 K N 0.346 120.756 120.400 0.016 0.000 2.057 78 K HA -0.176 4.145 4.320 0.002 0.000 0.207 78 K C 2.036 178.660 176.600 0.039 0.000 1.049 78 K CA 1.929 58.221 56.287 0.007 0.000 0.931 78 K CB -0.027 32.469 32.500 -0.007 0.000 0.714 78 K HN 0.252 nan 8.250 nan 0.000 0.440 79 T N 0.247 114.849 114.554 0.079 0.000 2.812 79 T HA -0.071 4.280 4.350 0.002 0.000 0.264 79 T C 1.449 176.204 174.700 0.092 0.000 1.042 79 T CA 1.098 63.244 62.100 0.077 0.000 1.140 79 T CB -0.281 68.639 68.868 0.087 0.000 0.870 79 T HN 0.116 nan 8.240 nan 0.000 0.445 80 F N 1.370 121.303 119.950 -0.029 0.000 2.134 80 F HA -0.088 4.440 4.527 0.001 0.000 0.299 80 F C 2.900 178.673 175.800 -0.045 0.000 1.097 80 F CA 1.178 59.158 58.000 -0.034 0.000 1.264 80 F CB -0.599 38.374 39.000 -0.045 0.000 1.001 80 F HN 0.102 nan 8.300 nan 0.000 0.479 81 S N -0.531 115.251 115.700 0.137 0.000 2.345 81 S HA -0.209 4.262 4.470 0.002 0.000 0.220 81 S C 2.056 176.661 174.600 0.009 0.000 1.031 81 S CA 1.410 59.627 58.200 0.030 0.000 0.996 81 S CB -0.343 62.837 63.200 -0.034 0.000 0.882 81 S HN 0.433 nan 8.310 nan 0.000 0.445 82 Q N 0.262 120.065 119.800 0.005 0.000 2.096 82 Q HA -0.131 4.210 4.340 0.002 0.000 0.204 82 Q C 1.773 177.767 176.000 -0.009 0.000 0.982 82 Q CA 1.535 57.336 55.803 -0.003 0.000 0.850 82 Q CB -0.261 28.473 28.738 -0.007 0.000 0.901 82 Q HN 0.696 nan 8.270 nan 0.000 0.422 83 E N -0.448 119.736 120.200 -0.026 0.000 2.502 83 E HA 0.057 4.408 4.350 0.002 0.000 0.194 83 E C 0.643 177.216 176.600 -0.045 0.000 1.062 83 E CA 0.183 56.552 56.400 -0.053 0.000 0.867 83 E CB 0.149 29.786 29.700 -0.104 0.000 0.888 83 E HN 0.474 nan 8.360 nan 0.000 0.510 84 G N 2.824 111.618 108.800 -0.009 0.000 2.341 84 G HA2 -0.364 3.597 3.960 0.002 0.000 0.292 84 G HA3 -0.364 3.597 3.960 0.002 0.000 0.292 84 G C 0.748 175.680 174.900 0.054 0.000 1.021 84 G CA 0.701 45.819 45.100 0.031 0.000 0.905 84 G HN 0.373 nan 8.290 nan 0.000 0.508 85 R N -0.571 119.916 120.500 -0.023 0.000 2.323 85 R HA 0.402 4.743 4.340 0.002 0.000 0.198 85 R C 1.072 177.445 176.300 0.122 0.000 0.988 85 R CA 0.908 56.992 56.100 -0.026 0.000 1.041 85 R CB 0.228 30.265 30.300 -0.439 0.000 0.926 85 R HN 0.792 nan 8.270 nan 0.000 0.476 86 A N 0.897 123.726 122.820 0.015 0.000 2.304 86 A HA 0.652 4.973 4.320 0.002 0.000 0.314 86 A C 0.992 178.219 177.584 -0.594 0.000 1.187 86 A CA -0.283 51.616 52.037 -0.231 0.000 0.810 86 A CB 1.332 20.296 19.000 -0.061 0.000 1.183 86 A HN 0.150 nan 8.150 nan 0.000 0.487 87 A N 3.054 125.155 122.820 -1.197 0.000 1.870 87 A HA -0.114 4.207 4.320 0.002 0.000 0.219 87 A C 1.236 178.586 177.584 -0.389 0.000 1.224 87 A CA 1.588 52.993 52.037 -1.054 0.000 0.650 87 A CB -0.381 17.939 19.000 -1.133 0.000 0.836 87 A HN 0.732 nan 8.150 nan 0.000 0.454 88 K N -1.206 118.989 120.400 -0.341 0.000 2.166 88 K HA 0.380 4.701 4.320 0.002 0.000 0.245 88 K C 0.439 176.982 176.600 -0.095 0.000 0.967 88 K CA -0.724 55.496 56.287 -0.111 0.000 0.863 88 K CB 0.882 33.307 32.500 -0.124 0.000 1.107 88 K HN 0.229 nan 8.250 nan 0.000 0.436 89 Q N 1.061 120.856 119.800 -0.007 0.000 2.297 89 Q HA -0.056 4.285 4.340 0.002 0.000 0.203 89 Q C 1.309 177.326 176.000 0.029 0.000 0.931 89 Q CA 1.066 56.857 55.803 -0.020 0.000 0.885 89 Q CB 0.115 28.853 28.738 0.000 0.000 0.991 89 Q HN 0.535 nan 8.270 nan 0.000 0.498 90 E N 0.935 121.189 120.200 0.090 0.000 2.095 90 E HA -0.201 4.150 4.350 0.002 0.000 0.212 90 E C -0.827 175.873 176.600 0.166 0.000 1.044 90 E CA 2.016 58.563 56.400 0.245 0.000 0.857 90 E CB -1.567 28.258 29.700 0.208 0.000 0.764 90 E HN 0.290 nan 8.360 nan 0.000 0.462 91 P HA -0.143 nan 4.420 nan 0.000 0.216 91 P C 1.210 178.463 177.300 -0.077 0.000 1.153 91 P CA 2.289 65.167 63.100 -0.370 0.000 0.858 91 P CB -0.127 31.015 31.700 -0.930 0.000 0.789 92 T N -0.839 113.666 114.554 -0.081 0.000 2.737 92 T HA -0.086 4.265 4.350 0.002 0.000 0.265 92 T C 1.839 176.570 174.700 0.052 0.000 1.038 92 T CA 1.043 63.124 62.100 -0.032 0.000 1.144 92 T CB -1.227 67.598 68.868 -0.072 0.000 0.866 92 T HN 0.046 nan 8.240 nan 0.000 0.434 93 L N -0.262 121.040 121.223 0.132 0.000 2.131 93 L HA 0.029 4.370 4.340 0.002 0.000 0.210 93 L C 2.413 179.498 176.870 0.359 0.000 1.092 93 L CA 1.216 56.226 54.840 0.284 0.000 0.759 93 L CB -0.593 41.691 42.059 0.375 0.000 0.903 93 L HN 0.162 nan 8.230 nan 0.000 0.435 94 F N 0.827 120.763 119.950 -0.022 0.000 2.206 94 F HA -0.103 4.425 4.527 0.002 0.000 0.298 94 F C 2.392 178.069 175.800 -0.206 0.000 1.090 94 F CA 0.957 58.620 58.000 -0.563 0.000 1.323 94 F CB -0.209 38.232 39.000 -0.931 0.000 1.028 94 F HN -0.029 nan 8.300 nan 0.000 0.492 95 A N 0.434 123.225 122.820 -0.048 0.000 1.898 95 A HA -0.153 4.168 4.320 0.002 0.000 0.216 95 A C 2.254 179.739 177.584 -0.165 0.000 1.181 95 A CA 1.640 53.603 52.037 -0.122 0.000 0.620 95 A CB -1.240 17.788 19.000 0.047 0.000 0.819 95 A HN 0.513 nan 8.150 nan 0.000 0.442 96 L N -1.018 120.170 121.223 -0.058 0.000 2.275 96 L HA -0.056 4.285 4.340 0.002 0.000 0.215 96 L C 2.636 179.541 176.870 0.058 0.000 1.119 96 L CA 1.038 55.860 54.840 -0.029 0.000 0.790 96 L CB -0.193 41.845 42.059 -0.035 0.000 0.919 96 L HN 0.402 nan 8.230 nan 0.000 0.443 97 A N -1.082 121.735 122.820 -0.006 0.000 1.874 97 A HA -0.084 4.237 4.320 0.002 0.000 0.214 97 A C 2.132 179.511 177.584 -0.341 0.000 1.189 97 A CA 1.376 53.288 52.037 -0.209 0.000 0.615 97 A CB -0.739 18.075 19.000 -0.310 0.000 0.830 97 A HN 0.202 nan 8.150 nan 0.000 0.443 98 V N -0.453 119.169 119.914 -0.486 0.000 2.287 98 V HA -0.346 3.775 4.120 0.002 0.000 0.248 98 V C 2.640 178.569 176.094 -0.275 0.000 1.053 98 V CA 2.113 64.149 62.300 -0.440 0.000 1.027 98 V CB -1.277 30.221 31.823 -0.542 0.000 0.646 98 V HN 0.691 nan 8.190 nan 0.000 0.447 99 C N 0.374 119.529 119.300 -0.242 0.000 2.422 99 C HA -0.127 4.334 4.460 0.002 0.000 0.279 99 C C 3.165 178.035 174.990 -0.200 0.000 1.305 99 C CA 1.431 60.339 59.018 -0.184 0.000 1.757 99 C CB -1.158 26.486 27.740 -0.161 0.000 1.962 99 C HN 0.720 nan 8.230 nan 0.000 0.499 100 S N -0.213 115.324 115.700 -0.271 0.000 2.595 100 S HA -0.087 4.383 4.470 0.002 0.000 0.235 100 S C 1.437 175.948 174.600 -0.149 0.000 0.974 100 S CA 1.226 59.172 58.200 -0.423 0.000 0.942 100 S CB -0.333 62.532 63.200 -0.559 0.000 0.766 100 S HN 0.815 nan 8.310 nan 0.000 0.536 101 Q N -0.206 119.524 119.800 -0.117 0.000 2.279 101 Q HA 0.179 4.520 4.340 0.002 0.000 0.261 101 Q C 1.215 177.186 176.000 -0.048 0.000 0.796 101 Q CA 0.303 56.074 55.803 -0.054 0.000 0.971 101 Q CB 0.102 28.786 28.738 -0.090 0.000 1.179 101 Q HN 0.774 nan 8.270 nan 0.000 0.505 102 C N 1.928 121.181 119.300 -0.077 0.000 2.833 102 C HA -0.035 4.426 4.460 0.002 0.000 0.394 102 C C 2.419 177.390 174.990 -0.032 0.000 1.229 102 C CA 0.246 59.226 59.018 -0.063 0.000 1.826 102 C CB 0.011 27.705 27.740 -0.076 0.000 2.659 102 C HN 0.589 nan 8.230 nan 0.000 0.675 103 S N 0.376 116.058 115.700 -0.029 0.000 2.359 103 S HA -0.169 4.302 4.470 0.002 0.000 0.224 103 S C 0.446 175.041 174.600 -0.007 0.000 1.035 103 S CA 1.438 59.629 58.200 -0.015 0.000 1.018 103 S CB -0.883 62.307 63.200 -0.016 0.000 0.876 103 S HN 0.988 nan 8.310 nan 0.000 0.448 104 D N 1.071 121.463 120.400 -0.013 0.000 2.506 104 D HA 0.141 4.782 4.640 0.002 0.000 0.234 104 D C 0.767 177.070 176.300 0.006 0.000 1.143 104 D CA 0.269 54.265 54.000 -0.006 0.000 0.871 104 D CB 0.413 41.204 40.800 -0.014 0.000 1.190 104 D HN 0.303 nan 8.370 nan 0.000 0.459 105 I N 1.680 122.259 120.570 0.015 0.000 3.854 105 I HA 0.142 4.313 4.170 0.002 0.000 0.312 105 I C 1.928 178.066 176.117 0.035 0.000 1.273 105 I CA -0.135 61.184 61.300 0.031 0.000 1.298 105 I CB -0.303 37.714 38.000 0.029 0.000 1.071 105 I HN 0.140 nan 8.210 nan 0.000 0.428 106 K N 1.537 121.949 120.400 0.020 0.000 2.001 106 K HA -0.006 4.315 4.320 0.002 0.000 0.208 106 K C 2.070 178.678 176.600 0.015 0.000 1.048 106 K CA 1.932 58.230 56.287 0.017 0.000 0.932 106 K CB -0.826 31.679 32.500 0.007 0.000 0.715 106 K HN 0.303 nan 8.250 nan 0.000 0.437 107 T N 1.171 115.725 114.554 0.000 0.000 2.708 107 T HA -0.096 4.255 4.350 0.002 0.000 0.266 107 T C 1.914 176.601 174.700 -0.021 0.000 1.037 107 T CA 1.308 63.397 62.100 -0.019 0.000 1.146 107 T CB -0.021 68.826 68.868 -0.036 0.000 0.865 107 T HN 0.240 nan 8.240 nan 0.000 0.435 108 K N 0.796 121.202 120.400 0.009 0.000 2.002 108 K HA -0.172 4.149 4.320 0.002 0.000 0.209 108 K C 2.621 179.311 176.600 0.150 0.000 1.048 108 K CA 1.513 57.830 56.287 0.050 0.000 0.930 108 K CB -0.207 32.373 32.500 0.133 0.000 0.714 108 K HN 0.455 nan 8.250 nan 0.000 0.438 109 Q N 0.167 120.059 119.800 0.154 0.000 2.226 109 Q HA -0.142 4.199 4.340 0.002 0.000 0.204 109 Q C 1.635 177.708 176.000 0.122 0.000 0.975 109 Q CA 1.497 57.404 55.803 0.173 0.000 0.866 109 Q CB -0.048 28.750 28.738 0.099 0.000 0.915 109 Q HN 0.289 nan 8.270 nan 0.000 0.440 110 A N 0.547 123.398 122.820 0.051 0.000 2.021 110 A HA 0.180 4.501 4.320 0.002 0.000 0.216 110 A C 2.246 179.813 177.584 -0.028 0.000 1.163 110 A CA 1.009 53.054 52.037 0.013 0.000 0.676 110 A CB -0.572 18.424 19.000 -0.006 0.000 0.818 110 A HN 0.548 nan 8.150 nan 0.000 0.453 111 A N -0.456 122.311 122.820 -0.089 0.000 1.855 111 A HA 0.003 4.324 4.320 0.002 0.000 0.215 111 A C 1.899 179.334 177.584 -0.248 0.000 1.191 111 A CA 1.451 53.354 52.037 -0.223 0.000 0.613 111 A CB -0.858 17.919 19.000 -0.371 0.000 0.829 111 A HN 0.473 nan 8.150 nan 0.000 0.442 112 F N -0.470 119.475 119.950 -0.008 0.000 2.293 112 F HA -0.053 4.475 4.527 0.001 0.000 0.300 112 F C 2.409 178.191 175.800 -0.030 0.000 1.086 112 F CA 1.367 59.357 58.000 -0.016 0.000 1.375 112 F CB -0.146 38.870 39.000 0.026 0.000 1.045 112 F HN 0.156 nan 8.300 nan 0.000 0.516 113 R N 0.619 121.200 120.500 0.134 0.000 2.115 113 R HA -0.062 4.279 4.340 0.002 0.000 0.230 113 R C 2.017 178.329 176.300 0.020 0.000 1.111 113 R CA 1.156 57.301 56.100 0.075 0.000 0.976 113 R CB -0.267 30.067 30.300 0.056 0.000 0.870 113 R HN 0.228 nan 8.270 nan 0.000 0.445 114 A N -0.136 122.668 122.820 -0.026 0.000 2.275 114 A HA 0.109 4.429 4.320 0.002 0.000 0.212 114 A C 1.906 179.433 177.584 -0.096 0.000 1.201 114 A CA 0.037 52.040 52.037 -0.056 0.000 0.843 114 A CB 0.143 19.101 19.000 -0.070 0.000 0.873 114 A HN 0.168 nan 8.150 nan 0.000 0.492 115 V N 1.667 121.505 119.914 -0.127 0.000 2.278 115 V HA -0.191 3.930 4.120 0.002 0.000 0.251 115 V C 0.016 176.081 176.094 -0.049 0.000 1.062 115 V CA 2.757 64.933 62.300 -0.208 0.000 1.038 115 V CB -1.137 30.557 31.823 -0.214 0.000 0.646 115 V HN 0.524 nan 8.190 nan 0.000 0.447 116 P HA -0.110 nan 4.420 nan 0.000 0.225 116 P C 1.134 178.443 177.300 0.013 0.000 1.156 116 P CA 1.199 64.351 63.100 0.086 0.000 0.787 116 P CB 0.068 31.781 31.700 0.021 0.000 0.802 117 E N -0.666 119.526 120.200 -0.014 0.000 2.447 117 E HA 0.050 4.401 4.350 0.002 0.000 0.195 117 E C 1.578 178.163 176.600 -0.025 0.000 1.028 117 E CA 0.199 56.585 56.400 -0.022 0.000 0.876 117 E CB 0.258 29.942 29.700 -0.027 0.000 0.885 117 E HN 0.116 nan 8.360 nan 0.000 0.500 118 V N 0.121 120.006 119.914 -0.048 0.000 3.379 118 V HA 0.008 4.129 4.120 0.002 0.000 0.249 118 V C 0.726 176.765 176.094 -0.093 0.000 1.184 118 V CA 0.474 62.718 62.300 -0.095 0.000 1.106 118 V CB 0.862 32.595 31.823 -0.149 0.000 0.826 118 V HN 0.229 nan 8.190 nan 0.000 0.465 119 C N 1.622 120.928 119.300 0.011 0.000 2.185 119 C HA 0.369 4.830 4.460 0.002 0.000 0.357 119 C C 1.849 177.075 174.990 0.393 0.000 1.053 119 C CA -0.640 58.471 59.018 0.154 0.000 1.552 119 C CB -1.164 26.573 27.740 -0.004 0.000 1.679 119 C HN 0.438 nan 8.230 nan 0.000 0.453 120 R N 1.471 122.219 120.500 0.414 0.000 2.153 120 R HA 0.136 4.477 4.340 0.002 0.000 0.218 120 R C 0.738 177.123 176.300 0.143 0.000 1.072 120 R CA 0.910 57.148 56.100 0.231 0.000 0.990 120 R CB 0.117 30.517 30.300 0.166 0.000 0.889 120 R HN 0.764 nan 8.270 nan 0.000 0.452 121 I N -3.941 116.602 120.570 -0.045 0.000 2.785 121 I HA 0.408 4.579 4.170 0.002 0.000 0.302 121 I C -2.395 173.466 176.117 -0.427 0.000 1.069 121 I CA -3.119 57.991 61.300 -0.317 0.000 1.045 121 I CB 2.292 39.850 38.000 -0.737 0.000 1.236 121 I HN -0.326 nan 8.210 nan 0.000 0.429 122 P HA -0.199 nan 4.420 nan 0.000 0.217 122 P C 1.422 178.077 177.300 -1.074 0.000 1.158 122 P CA 2.325 64.879 63.100 -0.909 0.000 0.887 122 P CB -0.058 31.380 31.700 -0.437 0.000 0.792 123 T N -1.879 112.295 114.554 -0.634 0.000 2.653 123 T HA -0.262 4.089 4.350 0.002 0.000 0.268 123 T C 1.477 176.092 174.700 -0.142 0.000 1.035 123 T CA 1.805 63.779 62.100 -0.210 0.000 1.154 123 T CB -1.381 67.414 68.868 -0.121 0.000 0.862 123 T HN 0.408 nan 8.240 nan 0.000 0.441 124 H N 0.233 119.164 119.070 -0.233 0.000 2.319 124 H HA -0.022 4.535 4.556 0.001 0.000 0.297 124 H C 2.423 177.639 175.328 -0.186 0.000 1.097 124 H CA 1.078 57.035 56.048 -0.152 0.000 1.285 124 H CB -0.161 29.524 29.762 -0.127 0.000 1.368 124 H HN 0.164 nan 8.280 nan 0.000 0.495 125 L N 0.091 121.142 121.223 -0.286 0.000 2.027 125 L HA -0.171 4.170 4.340 0.002 0.000 0.206 125 L C 2.052 178.807 176.870 -0.191 0.000 1.074 125 L CA 1.081 55.697 54.840 -0.372 0.000 0.745 125 L CB -0.306 41.217 42.059 -0.894 0.000 0.898 125 L HN 0.318 nan 8.230 nan 0.000 0.433 126 F N -0.341 119.471 119.950 -0.229 0.000 2.120 126 F HA -0.295 4.233 4.527 0.002 0.000 0.300 126 F C 2.536 178.158 175.800 -0.297 0.000 1.095 126 F CA 1.443 59.285 58.000 -0.263 0.000 1.249 126 F CB -0.588 38.353 39.000 -0.099 0.000 0.995 126 F HN 0.095 nan 8.300 nan 0.000 0.480 127 T N 0.109 114.671 114.554 0.013 0.000 2.867 127 T HA -0.194 4.157 4.350 0.002 0.000 0.268 127 T C 1.523 176.122 174.700 -0.169 0.000 1.057 127 T CA 1.045 63.056 62.100 -0.148 0.000 1.136 127 T CB -0.508 68.316 68.868 -0.073 0.000 0.874 127 T HN 0.283 nan 8.240 nan 0.000 0.466 128 F N 1.081 120.948 119.950 -0.139 0.000 2.128 128 F HA 0.032 4.560 4.527 0.001 0.000 0.295 128 F C 1.934 177.648 175.800 -0.143 0.000 1.100 128 F CA 0.930 58.899 58.000 -0.052 0.000 1.260 128 F CB -0.230 38.712 39.000 -0.096 0.000 1.009 128 F HN -0.002 nan 8.300 nan 0.000 0.476 129 I N 0.625 120.973 120.570 -0.371 0.000 2.286 129 I HA -0.294 3.877 4.170 0.002 0.000 0.248 129 I C 2.402 178.147 176.117 -0.620 0.000 1.115 129 I CA 1.563 62.468 61.300 -0.659 0.000 1.392 129 I CB -0.416 37.128 38.000 -0.760 0.000 1.065 129 I HN 0.277 nan 8.210 nan 0.000 0.418 130 Q N 0.398 119.885 119.800 -0.522 0.000 2.167 130 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 130 Q C 1.991 177.964 176.000 -0.046 0.000 0.970 130 Q CA 1.815 57.519 55.803 -0.164 0.000 0.855 130 Q CB -0.464 28.238 28.738 -0.061 0.000 0.911 130 Q HN 0.541 nan 8.270 nan 0.000 0.438 131 F N 0.299 120.181 119.950 -0.114 0.000 2.186 131 F HA -0.094 4.433 4.527 0.001 0.000 0.299 131 F C 2.072 177.782 175.800 -0.151 0.000 1.090 131 F CA 0.752 58.730 58.000 -0.037 0.000 1.307 131 F CB 0.072 39.087 39.000 0.025 0.000 1.019 131 F HN 0.071 nan 8.300 nan 0.000 0.489 132 K N 0.327 120.621 120.400 -0.176 0.000 2.147 132 K HA -0.225 4.096 4.320 0.002 0.000 0.205 132 K C 1.942 178.474 176.600 -0.115 0.000 1.049 132 K CA 1.175 57.300 56.287 -0.270 0.000 0.936 132 K CB -0.174 32.022 32.500 -0.506 0.000 0.722 132 K HN 0.204 nan 8.250 nan 0.000 0.446 133 K N 1.121 121.497 120.400 -0.040 0.000 2.031 133 K HA -0.133 4.188 4.320 0.002 0.000 0.205 133 K C 1.423 178.082 176.600 0.099 0.000 1.049 133 K CA 1.483 57.813 56.287 0.072 0.000 0.939 133 K CB 0.140 32.761 32.500 0.202 0.000 0.717 133 K HN 0.032 nan 8.250 nan 0.000 0.438 134 D N 0.944 121.429 120.400 0.142 0.000 2.221 134 D HA -0.108 4.533 4.640 0.002 0.000 0.204 134 D C 0.998 177.371 176.300 0.122 0.000 0.982 134 D CA 0.843 54.940 54.000 0.162 0.000 0.857 134 D CB 0.061 41.018 40.800 0.261 0.000 0.934 134 D HN 0.216 nan 8.370 nan 0.000 0.475 145 G N 0.091 108.979 108.800 0.147 0.000 2.708 145 G HA2 0.502 4.463 3.960 0.002 0.000 0.289 145 G HA3 0.502 4.463 3.960 0.002 0.000 0.289 145 G C -0.080 174.803 174.900 -0.028 0.000 1.416 145 G CA -0.473 44.643 45.100 0.026 0.000 0.829 145 G HN 0.320 nan 8.290 nan 0.000 0.480 146 R N 0.242 120.711 120.500 -0.051 0.000 2.171 146 R HA -0.184 4.157 4.340 0.002 0.000 0.232 146 R C 2.920 179.124 176.300 -0.160 0.000 1.116 146 R CA 3.308 59.365 56.100 -0.070 0.000 0.901 146 R CB -0.986 29.276 30.300 -0.063 0.000 0.850 146 R HN 0.748 nan 8.270 nan 0.000 0.431 147 A N 0.502 123.133 122.820 -0.314 0.000 1.884 147 A HA -0.233 4.088 4.320 0.002 0.000 0.219 147 A C 2.426 179.580 177.584 -0.717 0.000 1.197 147 A CA 1.987 53.629 52.037 -0.658 0.000 0.637 147 A CB -1.013 17.292 19.000 -1.159 0.000 0.827 147 A HN 0.443 nan 8.150 nan 0.000 0.450 148 L N -1.033 119.843 121.223 -0.579 0.000 1.970 148 L HA -0.233 4.108 4.340 0.002 0.000 0.212 148 L C 2.970 179.853 176.870 0.021 0.000 1.071 148 L CA 1.941 56.630 54.840 -0.252 0.000 0.751 148 L CB -0.476 41.415 42.059 -0.281 0.000 0.889 148 L HN 0.442 nan 8.230 nan 0.000 0.432 149 R N -0.311 120.263 120.500 0.123 0.000 2.103 149 R HA -0.256 4.085 4.340 0.002 0.000 0.242 149 R C 2.274 178.667 176.300 0.155 0.000 1.142 149 R CA 1.670 57.904 56.100 0.224 0.000 0.960 149 R CB -0.376 30.003 30.300 0.130 0.000 0.858 149 R HN 0.395 nan 8.270 nan 0.000 0.439 150 K N 0.614 121.051 120.400 0.061 0.000 2.001 150 K HA -0.101 4.219 4.320 0.002 0.000 0.208 150 K C 2.146 178.816 176.600 0.117 0.000 1.048 150 K CA 1.320 57.647 56.287 0.066 0.000 0.932 150 K CB -0.110 32.390 32.500 0.001 0.000 0.715 150 K HN 0.137 nan 8.250 nan 0.000 0.437 151 A N 0.849 123.730 122.820 0.103 0.000 1.883 151 A HA -0.140 4.181 4.320 0.002 0.000 0.217 151 A C 2.271 180.014 177.584 0.265 0.000 1.186 151 A CA 1.844 53.996 52.037 0.191 0.000 0.624 151 A CB -0.768 18.401 19.000 0.281 0.000 0.822 151 A HN 0.198 nan 8.150 nan 0.000 0.444 152 V N -0.097 119.997 119.914 0.300 0.000 2.343 152 V HA -0.219 3.902 4.120 0.002 0.000 0.247 152 V C 2.806 179.210 176.094 0.517 0.000 1.051 152 V CA 2.309 64.853 62.300 0.408 0.000 1.036 152 V CB -0.790 31.335 31.823 0.503 0.000 0.654 152 V HN 0.579 nan 8.190 nan 0.000 0.451 153 S N 0.128 116.054 115.700 0.378 0.000 2.356 153 S HA -0.244 4.227 4.470 0.002 0.000 0.223 153 S C 1.684 176.488 174.600 0.339 0.000 1.032 153 S CA 1.859 60.261 58.200 0.337 0.000 1.005 153 S CB -0.492 62.834 63.200 0.210 0.000 0.867 153 S HN 0.663 nan 8.310 nan 0.000 0.449 154 D N 0.051 120.608 120.400 0.262 0.000 2.182 154 D HA -0.128 4.513 4.640 0.002 0.000 0.201 154 D C 1.322 177.746 176.300 0.208 0.000 0.986 154 D CA 0.790 54.906 54.000 0.193 0.000 0.847 154 D CB -0.161 40.725 40.800 0.144 0.000 0.942 154 D HN 0.531 nan 8.370 nan 0.000 0.467 155 W N -0.177 121.183 121.300 0.099 0.000 2.363 155 W HA -0.227 4.434 4.660 0.001 0.000 0.296 155 W C 1.377 177.859 176.519 -0.061 0.000 1.212 155 W CA 1.383 58.715 57.345 -0.023 0.000 1.260 155 W CB -0.204 29.197 29.460 -0.099 0.000 1.131 155 W HN 0.057 nan 8.180 nan 0.000 0.530 156 Y N -0.766 119.730 120.300 0.326 0.000 2.262 156 Y HA 0.012 4.563 4.550 0.001 0.000 0.295 156 Y C 2.330 178.255 175.900 0.041 0.000 1.121 156 Y CA 1.746 59.960 58.100 0.190 0.000 1.144 156 Y CB -1.129 37.503 38.460 0.287 0.000 1.043 156 Y HN -0.111 nan 8.280 nan 0.000 0.528 157 N N -0.432 118.415 118.700 0.245 0.000 2.453 157 N HA -0.123 4.618 4.740 0.002 0.000 0.183 157 N C 1.397 176.934 175.510 0.045 0.000 1.041 157 N CA 1.517 54.643 53.050 0.127 0.000 0.900 157 N CB -0.178 38.382 38.487 0.120 0.000 0.961 157 N HN 0.425 nan 8.380 nan 0.000 0.443 158 T N -2.243 112.311 114.554 0.001 0.000 3.100 158 T HA 0.146 4.497 4.350 0.002 0.000 0.253 158 T C 0.880 175.514 174.700 -0.109 0.000 1.118 158 T CA 0.152 62.221 62.100 -0.052 0.000 1.058 158 T CB 0.339 69.167 68.868 -0.067 0.000 0.953 158 T HN -0.105 nan 8.240 nan 0.000 0.515 159 K N 1.761 122.076 120.400 -0.143 0.000 2.155 159 K HA 0.332 4.652 4.320 0.002 0.000 0.237 159 K C -0.544 175.992 176.600 -0.107 0.000 1.040 159 K CA -0.491 55.683 56.287 -0.188 0.000 0.912 159 K CB 0.359 32.696 32.500 -0.272 0.000 1.137 159 K HN 0.261 nan 8.250 nan 0.000 0.498 160 D N 0.811 121.141 120.400 -0.116 0.000 2.256 160 D HA 0.185 4.825 4.640 0.002 0.000 0.240 160 D C 0.505 176.756 176.300 -0.081 0.000 1.062 160 D CA -0.309 53.640 54.000 -0.084 0.000 0.832 160 D CB 1.668 42.413 40.800 -0.091 0.000 1.135 160 D HN 0.546 nan 8.370 nan 0.000 0.484 161 A N 2.398 125.188 122.820 -0.051 0.000 1.906 161 A HA -0.290 4.031 4.320 0.002 0.000 0.222 161 A C 1.914 179.442 177.584 -0.093 0.000 1.282 161 A CA 1.654 53.664 52.037 -0.044 0.000 0.675 161 A CB -0.755 18.229 19.000 -0.028 0.000 0.838 161 A HN 0.538 nan 8.150 nan 0.000 0.469 162 L N -0.143 121.005 121.223 -0.125 0.000 2.127 162 L HA -0.176 4.165 4.340 0.002 0.000 0.211 162 L C 1.856 178.559 176.870 -0.277 0.000 1.089 162 L CA 2.552 57.262 54.840 -0.218 0.000 0.757 162 L CB -0.782 41.162 42.059 -0.190 0.000 0.899 162 L HN 0.483 nan 8.230 nan 0.000 0.434 163 N N -1.209 117.377 118.700 -0.189 0.000 2.135 163 N HA -0.115 4.626 4.740 0.002 0.000 0.186 163 N C 1.812 177.239 175.510 -0.139 0.000 1.027 163 N CA 1.006 53.952 53.050 -0.173 0.000 0.849 163 N CB -0.290 38.106 38.487 -0.152 0.000 1.002 163 N HN 0.253 nan 8.380 nan 0.000 0.425 164 L N 0.704 121.858 121.223 -0.115 0.000 2.079 164 L HA -0.139 4.201 4.340 0.002 0.000 0.210 164 L C 1.977 178.842 176.870 -0.010 0.000 1.081 164 L CA 1.441 56.249 54.840 -0.052 0.000 0.752 164 L CB -0.776 41.290 42.059 0.012 0.000 0.896 164 L HN 0.198 nan 8.230 nan 0.000 0.433 165 A N 0.120 122.904 122.820 -0.060 0.000 1.883 165 A HA -0.282 4.039 4.320 0.002 0.000 0.217 165 A C 2.207 179.857 177.584 0.111 0.000 1.186 165 A CA 2.174 54.197 52.037 -0.025 0.000 0.624 165 A CB -0.421 18.514 19.000 -0.108 0.000 0.822 165 A HN 0.512 nan 8.150 nan 0.000 0.444 166 M N -0.518 119.075 119.600 -0.011 0.000 2.077 166 M HA -0.089 4.392 4.480 0.002 0.000 0.261 166 M C 2.586 179.030 176.300 0.239 0.000 1.070 166 M CA 1.497 56.918 55.300 0.201 0.000 1.125 166 M CB -0.792 31.830 32.600 0.037 0.000 1.339 166 M HN 0.408 nan 8.290 nan 0.000 0.409 167 A N 1.092 124.011 122.820 0.165 0.000 1.892 167 A HA -0.150 4.171 4.320 0.002 0.000 0.218 167 A C 2.274 180.041 177.584 0.305 0.000 1.188 167 A CA 2.564 54.757 52.037 0.261 0.000 0.631 167 A CB -1.391 17.701 19.000 0.153 0.000 0.822 167 A HN 0.486 nan 8.150 nan 0.000 0.447 168 V N -2.154 117.839 119.914 0.133 0.000 2.970 168 V HA -0.079 4.042 4.120 0.002 0.000 0.260 168 V C 2.035 178.302 176.094 0.289 0.000 1.100 168 V CA 2.228 64.574 62.300 0.077 0.000 1.122 168 V CB -1.481 30.323 31.823 -0.032 0.000 0.721 168 V HN 0.685 nan 8.190 nan 0.000 0.483 169 T N -2.756 111.955 114.554 0.261 0.000 3.040 169 T HA 0.095 4.446 4.350 0.002 0.000 0.252 169 T C 1.761 176.486 174.700 0.041 0.000 1.064 169 T CA 0.900 63.147 62.100 0.245 0.000 1.110 169 T CB 0.026 69.078 68.868 0.307 0.000 0.921 169 T HN 0.516 nan 8.240 nan 0.000 0.480 170 K N 0.520 120.906 120.400 -0.024 0.000 2.044 170 K HA 0.022 4.343 4.320 0.002 0.000 0.204 170 K C -0.373 176.006 176.600 -0.369 0.000 1.049 170 K CA 0.729 56.764 56.287 -0.420 0.000 0.945 170 K CB 0.095 32.373 32.500 -0.371 0.000 0.724 170 K HN 0.439 nan 8.250 nan 0.000 0.440 171 Y N 1.291 121.673 120.300 0.137 0.000 2.919 171 Y HA 0.280 4.831 4.550 0.002 0.000 0.341 171 Y C 0.518 176.658 175.900 0.399 0.000 1.045 171 Y CA -0.771 57.469 58.100 0.234 0.000 1.218 171 Y CB 1.204 39.817 38.460 0.255 0.000 1.137 171 Y HN -0.091 nan 8.280 nan 0.000 0.577 172 K N 1.316 121.936 120.400 0.366 0.000 2.057 172 K HA -0.146 4.175 4.320 0.002 0.000 0.207 172 K C 0.080 176.861 176.600 0.302 0.000 1.049 172 K CA 1.360 57.870 56.287 0.371 0.000 0.931 172 K CB 0.121 32.749 32.500 0.214 0.000 0.714 172 K HN 0.632 nan 8.250 nan 0.000 0.440 173 Q N -0.637 119.272 119.800 0.181 0.000 2.503 173 Q HA 0.359 4.700 4.340 0.002 0.000 0.268 173 Q C -1.383 174.605 176.000 -0.019 0.000 0.982 173 Q CA -0.929 54.830 55.803 -0.074 0.000 0.907 173 Q CB 1.344 29.995 28.738 -0.145 0.000 1.467 173 Q HN -0.168 nan 8.270 nan 0.000 0.394 174 R N 1.729 122.137 120.500 -0.154 0.000 2.744 174 R HA 0.512 4.853 4.340 0.002 0.000 0.279 174 R C -0.507 175.800 176.300 0.011 0.000 0.977 174 R CA -0.499 55.643 56.100 0.070 0.000 0.906 174 R CB 1.217 31.723 30.300 0.342 0.000 1.197 174 R HN 1.030 nan 8.270 nan 0.000 0.463 175 N N 0.382 119.114 118.700 0.053 0.000 2.650 175 N HA -0.295 4.446 4.740 0.002 0.000 0.249 175 N C 0.631 176.160 175.510 0.032 0.000 1.155 175 N CA 0.903 53.991 53.050 0.063 0.000 0.747 175 N CB -0.542 38.014 38.487 0.115 0.000 1.132 175 N HN 1.040 nan 8.380 nan 0.000 0.564 176 G N -2.777 105.972 108.800 -0.085 0.000 2.179 176 G HA2 -0.261 3.700 3.960 0.002 0.000 0.220 176 G HA3 -0.261 3.700 3.960 0.002 0.000 0.220 176 G C -0.422 174.195 174.900 -0.472 0.000 0.990 176 G CA -0.053 44.900 45.100 -0.244 0.000 0.646 176 G HN 0.343 nan 8.290 nan 0.000 0.517 177 W N 1.316 122.370 121.300 -0.410 0.000 2.656 177 W HA 0.700 5.361 4.660 0.002 0.000 0.327 177 W C 0.515 176.407 176.519 -1.044 0.000 1.041 177 W CA -0.170 56.815 57.345 -0.600 0.000 1.229 177 W CB 1.920 31.044 29.460 -0.560 0.000 1.397 177 W HN 0.535 nan 8.180 nan 0.000 0.479 178 S N 0.128 115.596 115.700 -0.387 0.000 2.689 178 S HA 0.373 4.844 4.470 0.002 0.000 0.306 178 S C 0.176 174.785 174.600 0.015 0.000 1.104 178 S CA -0.609 57.421 58.200 -0.284 0.000 0.973 178 S CB 1.232 64.389 63.200 -0.071 0.000 1.121 178 S HN 0.609 nan 8.310 nan 0.000 0.523 179 H N -0.014 119.286 119.070 0.383 0.000 2.524 179 H HA 0.184 4.741 4.556 0.001 0.000 0.282 179 H C 1.899 177.380 175.328 0.255 0.000 1.016 179 H CA 1.215 57.549 56.048 0.477 0.000 1.270 179 H CB 0.113 30.195 29.762 0.533 0.000 1.394 179 H HN 0.646 nan 8.280 nan 0.000 0.568 180 K N 0.593 121.146 120.400 0.255 0.000 2.097 180 K HA -0.140 4.181 4.320 0.002 0.000 0.205 180 K C 1.025 177.678 176.600 0.088 0.000 1.050 180 K CA 1.592 57.960 56.287 0.135 0.000 0.938 180 K CB 0.241 32.786 32.500 0.076 0.000 0.718 180 K HN 0.319 nan 8.250 nan 0.000 0.442 181 D N 0.843 121.303 120.400 0.100 0.000 2.103 181 D HA -0.128 4.513 4.640 0.002 0.000 0.199 181 D C 2.104 178.460 176.300 0.093 0.000 0.978 181 D CA 0.924 54.971 54.000 0.080 0.000 0.829 181 D CB -0.066 40.798 40.800 0.106 0.000 0.981 181 D HN 0.230 nan 8.370 nan 0.000 0.464 182 L N 0.428 121.797 121.223 0.244 0.000 2.017 182 L HA -0.181 4.160 4.340 0.002 0.000 0.208 182 L C 2.520 179.430 176.870 0.068 0.000 1.073 182 L CA 0.581 55.564 54.840 0.238 0.000 0.745 182 L CB -0.439 41.920 42.059 0.500 0.000 0.894 182 L HN 0.038 nan 8.230 nan 0.000 0.432 183 L N -0.137 121.110 121.223 0.041 0.000 2.079 183 L HA -0.202 4.139 4.340 0.002 0.000 0.210 183 L C 2.755 179.615 176.870 -0.017 0.000 1.081 183 L CA 1.672 56.470 54.840 -0.071 0.000 0.752 183 L CB -0.864 41.148 42.059 -0.079 0.000 0.896 183 L HN 0.210 nan 8.230 nan 0.000 0.433 184 R N -0.697 119.795 120.500 -0.014 0.000 2.075 184 R HA -0.031 4.310 4.340 0.002 0.000 0.226 184 R C 2.198 178.501 176.300 0.004 0.000 1.114 184 R CA 0.913 57.021 56.100 0.013 0.000 0.972 184 R CB -0.138 30.152 30.300 -0.016 0.000 0.869 184 R HN 0.325 nan 8.270 nan 0.000 0.437 185 L N 0.932 121.977 121.223 -0.297 0.000 2.201 185 L HA -0.073 4.268 4.340 0.002 0.000 0.212 185 L C 2.084 178.523 176.870 -0.720 0.000 1.105 185 L CA 1.364 55.760 54.840 -0.741 0.000 0.775 185 L CB -0.174 40.927 42.059 -1.597 0.000 0.913 185 L HN 0.275 nan 8.230 nan 0.000 0.440 186 S N -3.215 112.282 115.700 -0.339 0.000 2.535 186 S HA -0.026 4.444 4.470 0.002 0.000 0.214 186 S C 0.567 175.169 174.600 0.004 0.000 0.980 186 S CA -0.345 57.819 58.200 -0.062 0.000 0.907 186 S CB -0.160 63.150 63.200 0.184 0.000 0.790 186 S HN 0.420 nan 8.310 nan 0.000 0.510 187 H N 0.582 119.630 119.070 -0.036 0.000 2.655 187 H HA -0.125 4.432 4.556 0.001 0.000 0.313 187 H C 0.192 175.526 175.328 0.010 0.000 1.141 187 H CA 0.653 56.691 56.048 -0.017 0.000 1.138 187 H CB -2.428 27.331 29.762 -0.005 0.000 1.446 187 H HN 0.664 nan 8.280 nan 0.000 0.415 188 I N 0.668 121.310 120.570 0.121 0.000 2.993 188 I HA 0.003 4.173 4.170 0.002 0.000 0.286 188 I C 0.418 176.575 176.117 0.068 0.000 1.215 188 I CA 0.190 61.543 61.300 0.089 0.000 1.393 188 I CB 0.339 38.367 38.000 0.046 0.000 1.371 188 I HN 0.282 nan 8.210 nan 0.000 0.602 189 K N 6.251 126.693 120.400 0.070 0.000 2.559 189 K HA 0.484 4.805 4.320 0.002 0.000 0.249 189 K C -2.592 174.045 176.600 0.063 0.000 0.958 189 K CA -1.797 54.524 56.287 0.057 0.000 0.901 189 K CB 1.011 33.542 32.500 0.053 0.000 1.124 189 K HN 0.271 nan 8.250 nan 0.000 0.437 190 P HA -0.159 nan 4.420 nan 0.000 0.259 190 P C 0.294 177.632 177.300 0.064 0.000 1.163 190 P CA 0.386 63.529 63.100 0.070 0.000 0.760 190 P CB 0.713 32.458 31.700 0.074 0.000 0.762 191 A N 3.279 126.138 122.820 0.065 0.000 2.209 191 A HA -0.020 4.301 4.320 0.002 0.000 0.212 191 A C 0.790 178.401 177.584 0.046 0.000 1.158 191 A CA 0.970 53.039 52.037 0.053 0.000 0.742 191 A CB -0.746 18.284 19.000 0.050 0.000 0.790 191 A HN 0.734 nan 8.150 nan 0.000 0.472 192 N N -2.659 116.072 118.700 0.052 0.000 3.046 192 N HA 0.101 4.842 4.740 0.002 0.000 0.243 192 N C -0.067 175.482 175.510 0.065 0.000 1.452 192 N CA -0.029 53.051 53.050 0.049 0.000 0.882 192 N CB 0.497 39.006 38.487 0.037 0.000 1.425 192 N HN -0.077 nan 8.380 nan 0.000 0.517 193 E N 0.059 120.302 120.200 0.071 0.000 2.085 193 E HA -0.055 4.296 4.350 0.002 0.000 0.194 193 E C 1.674 178.334 176.600 0.100 0.000 0.994 193 E CA 2.335 58.798 56.400 0.106 0.000 0.801 193 E CB -0.814 28.952 29.700 0.111 0.000 0.743 193 E HN 0.733 nan 8.360 nan 0.000 0.453 194 G N 0.475 109.310 108.800 0.059 0.000 2.440 194 G HA2 -0.249 3.712 3.960 0.002 0.000 0.218 194 G HA3 -0.249 3.712 3.960 0.002 0.000 0.218 194 G C 1.531 176.455 174.900 0.040 0.000 1.154 194 G CA 0.938 46.056 45.100 0.029 0.000 0.767 194 G HN 0.268 nan 8.290 nan 0.000 0.552 195 L N 0.298 121.556 121.223 0.058 0.000 2.109 195 L HA -0.033 4.308 4.340 0.002 0.000 0.207 195 L C 3.153 180.081 176.870 0.097 0.000 1.086 195 L CA 1.315 56.202 54.840 0.078 0.000 0.760 195 L CB -0.504 41.604 42.059 0.081 0.000 0.910 195 L HN 0.159 nan 8.230 nan 0.000 0.437 196 T N -0.427 114.192 114.554 0.108 0.000 2.821 196 T HA -0.240 4.111 4.350 0.002 0.000 0.267 196 T C 1.839 176.643 174.700 0.173 0.000 1.046 196 T CA 1.379 63.560 62.100 0.134 0.000 1.139 196 T CB -0.121 68.837 68.868 0.150 0.000 0.871 196 T HN 0.270 nan 8.240 nan 0.000 0.454 197 M N 0.859 120.551 119.600 0.154 0.000 2.086 197 M HA -0.109 4.372 4.480 0.002 0.000 0.261 197 M C 2.186 178.561 176.300 0.125 0.000 1.067 197 M CA 1.603 56.946 55.300 0.072 0.000 1.116 197 M CB -0.294 32.181 32.600 -0.208 0.000 1.348 197 M HN 0.081 nan 8.290 nan 0.000 0.407 198 V N 0.877 120.855 119.914 0.107 0.000 2.343 198 V HA -0.252 3.869 4.120 0.002 0.000 0.247 198 V C 2.687 178.916 176.094 0.226 0.000 1.051 198 V CA 1.906 64.297 62.300 0.152 0.000 1.036 198 V CB -1.440 30.445 31.823 0.103 0.000 0.654 198 V HN 0.653 nan 8.190 nan 0.000 0.451 199 A N -0.191 122.728 122.820 0.166 0.000 1.877 199 A HA -0.282 4.039 4.320 0.002 0.000 0.216 199 A C 2.338 180.015 177.584 0.154 0.000 1.186 199 A CA 2.266 54.383 52.037 0.134 0.000 0.620 199 A CB -0.513 18.536 19.000 0.082 0.000 0.822 199 A HN 0.523 nan 8.150 nan 0.000 0.443 200 K N -1.732 118.773 120.400 0.174 0.000 2.097 200 K HA -0.214 4.107 4.320 0.002 0.000 0.206 200 K C 1.919 178.634 176.600 0.192 0.000 1.049 200 K CA 1.757 58.146 56.287 0.170 0.000 0.933 200 K CB -0.402 32.228 32.500 0.216 0.000 0.717 200 K HN 0.561 nan 8.250 nan 0.000 0.442 201 Y N 0.788 121.176 120.300 0.146 0.000 2.165 201 Y HA -0.262 4.289 4.550 0.001 0.000 0.286 201 Y C 1.751 177.746 175.900 0.158 0.000 1.155 201 Y CA 1.647 59.857 58.100 0.182 0.000 1.164 201 Y CB -0.267 38.307 38.460 0.190 0.000 0.978 201 Y HN -0.147 nan 8.280 nan 0.000 0.513 202 V N 0.008 120.054 119.914 0.221 0.000 2.229 202 V HA -0.312 3.809 4.120 0.002 0.000 0.243 202 V C 2.446 178.568 176.094 0.046 0.000 1.042 202 V CA 2.359 64.749 62.300 0.148 0.000 1.000 202 V CB -1.069 30.909 31.823 0.257 0.000 0.637 202 V HN 0.574 nan 8.190 nan 0.000 0.446 203 S N -0.084 115.654 115.700 0.064 0.000 2.368 203 S HA -0.123 4.348 4.470 0.002 0.000 0.224 203 S C 1.807 176.409 174.600 0.004 0.000 1.029 203 S CA 0.995 59.214 58.200 0.032 0.000 0.988 203 S CB -0.248 62.972 63.200 0.033 0.000 0.838 203 S HN 0.495 nan 8.310 nan 0.000 0.462 204 K N 1.144 121.549 120.400 0.008 0.000 2.334 204 K HA 0.339 4.660 4.320 0.002 0.000 0.195 204 K C 1.105 177.689 176.600 -0.027 0.000 1.045 204 K CA 0.688 56.973 56.287 -0.002 0.000 1.004 204 K CB 0.157 32.668 32.500 0.019 0.000 0.837 204 K HN 0.509 nan 8.250 nan 0.000 0.510 205 G N 0.719 109.474 108.800 -0.075 0.000 2.612 205 G HA2 -0.226 3.735 3.960 0.002 0.000 0.686 205 G HA3 -0.226 3.735 3.960 0.002 0.000 0.686 205 G C 0.067 174.974 174.900 0.012 0.000 1.274 205 G CA -0.213 44.812 45.100 -0.125 0.000 0.849 205 G HN 0.272 nan 8.290 nan 0.000 0.595 206 W N 0.846 122.034 121.300 -0.186 0.000 2.335 206 W HA -0.173 4.488 4.660 0.001 0.000 0.311 206 W C 2.239 178.790 176.519 0.054 0.000 1.213 206 W CA 2.067 59.434 57.345 0.037 0.000 1.274 206 W CB -0.029 29.485 29.460 0.090 0.000 1.148 206 W HN 0.601 nan 8.180 nan 0.000 0.498 207 K N 0.733 121.115 120.400 -0.030 0.000 2.020 207 K HA -0.228 4.092 4.320 0.002 0.000 0.212 207 K C 1.815 178.320 176.600 -0.158 0.000 1.050 207 K CA 2.072 58.257 56.287 -0.170 0.000 0.929 207 K CB -1.119 31.352 32.500 -0.050 0.000 0.714 207 K HN 0.229 nan 8.250 nan 0.000 0.443 208 E N -0.000 120.162 120.200 -0.062 0.000 2.118 208 E HA -0.177 4.174 4.350 0.002 0.000 0.195 208 E C 1.944 178.539 176.600 -0.009 0.000 0.992 208 E CA 1.155 57.536 56.400 -0.032 0.000 0.804 208 E CB -0.017 29.683 29.700 0.000 0.000 0.741 208 E HN 0.048 nan 8.360 nan 0.000 0.458 209 V N 0.619 120.539 119.914 0.011 0.000 2.407 209 V HA -0.205 3.915 4.120 0.002 0.000 0.245 209 V C 2.361 178.442 176.094 -0.020 0.000 1.041 209 V CA 1.611 63.983 62.300 0.119 0.000 1.040 209 V CB -0.082 31.870 31.823 0.215 0.000 0.671 209 V HN 0.256 nan 8.190 nan 0.000 0.455 210 Q N -0.344 119.195 119.800 -0.434 0.000 2.124 210 Q HA -0.284 4.057 4.340 0.002 0.000 0.202 210 Q C 2.131 177.988 176.000 -0.238 0.000 0.977 210 Q CA 2.175 57.621 55.803 -0.596 0.000 0.850 210 Q CB -0.012 28.099 28.738 -1.045 0.000 0.901 210 Q HN 0.711 nan 8.270 nan 0.000 0.429 211 E N -0.205 119.889 120.200 -0.177 0.000 2.208 211 E HA -0.072 4.279 4.350 0.002 0.000 0.193 211 E C 1.368 177.926 176.600 -0.070 0.000 0.988 211 E CA 1.239 57.576 56.400 -0.105 0.000 0.828 211 E CB -0.121 29.524 29.700 -0.092 0.000 0.763 211 E HN 0.391 nan 8.360 nan 0.000 0.478 212 A N -1.018 121.778 122.820 -0.040 0.000 2.072 212 A HA 0.130 4.451 4.320 0.002 0.000 0.216 212 A C 0.168 177.594 177.584 -0.263 0.000 1.156 212 A CA 0.394 52.353 52.037 -0.131 0.000 0.701 212 A CB -0.189 18.732 19.000 -0.132 0.000 0.816 212 A HN 0.245 nan 8.150 nan 0.000 0.458 220 P HA -0.035 nan 4.420 nan 0.000 0.217 220 P C 1.086 178.397 177.300 0.017 0.000 1.150 220 P CA 1.063 64.175 63.100 0.021 0.000 0.832 220 P CB 0.107 31.816 31.700 0.014 0.000 0.787 221 E N -0.143 120.065 120.200 0.013 0.000 2.107 221 E HA -0.072 4.279 4.350 0.002 0.000 0.191 221 E C 1.981 178.583 176.600 0.004 0.000 0.982 221 E CA 1.310 57.712 56.400 0.004 0.000 0.809 221 E CB -1.034 28.666 29.700 0.001 0.000 0.756 221 E HN 0.193 nan 8.360 nan 0.000 0.459 222 T N 1.096 115.658 114.554 0.015 0.000 2.857 222 T HA -0.067 4.284 4.350 0.002 0.000 0.266 222 T C 1.573 176.276 174.700 0.004 0.000 1.048 222 T CA 0.808 62.914 62.100 0.011 0.000 1.139 222 T CB 0.002 68.895 68.868 0.041 0.000 0.874 222 T HN 0.057 nan 8.240 nan 0.000 0.455 223 E N 1.455 121.669 120.200 0.023 0.000 2.077 223 E HA -0.105 4.246 4.350 0.002 0.000 0.193 223 E C 2.326 178.947 176.600 0.035 0.000 0.989 223 E CA 0.905 57.325 56.400 0.032 0.000 0.800 223 E CB -0.125 29.601 29.700 0.043 0.000 0.746 223 E HN 0.273 nan 8.360 nan 0.000 0.452 224 K N 0.368 120.788 120.400 0.032 0.000 2.074 224 K HA -0.124 4.197 4.320 0.002 0.000 0.209 224 K C 2.215 178.837 176.600 0.037 0.000 1.048 224 K CA 0.930 57.245 56.287 0.047 0.000 0.926 224 K CB -0.551 31.961 32.500 0.020 0.000 0.713 224 K HN 0.070 nan 8.250 nan 0.000 0.444 225 V N 1.484 121.395 119.914 -0.004 0.000 2.358 225 V HA -0.225 3.896 4.120 0.002 0.000 0.246 225 V C 2.378 178.467 176.094 -0.009 0.000 1.047 225 V CA 1.261 63.545 62.300 -0.026 0.000 1.035 225 V CB -0.416 31.376 31.823 -0.052 0.000 0.658 225 V HN 0.185 nan 8.190 nan 0.000 0.452 226 L N -0.023 121.191 121.223 -0.014 0.000 2.027 226 L HA -0.099 4.241 4.340 0.002 0.000 0.206 226 L C 2.471 179.363 176.870 0.036 0.000 1.074 226 L CA 1.951 56.808 54.840 0.028 0.000 0.745 226 L CB -0.770 41.298 42.059 0.015 0.000 0.898 226 L HN 0.089 nan 8.230 nan 0.000 0.433 227 K N -0.755 119.657 120.400 0.021 0.000 2.052 227 K HA -0.306 4.015 4.320 0.002 0.000 0.215 227 K C 2.185 178.600 176.600 -0.308 0.000 1.053 227 K CA 2.488 58.752 56.287 -0.038 0.000 0.934 227 K CB -1.079 31.478 32.500 0.095 0.000 0.717 227 K HN 0.496 nan 8.250 nan 0.000 0.450 228 Y N 1.392 121.450 120.300 -0.403 0.000 2.070 228 Y HA -0.219 4.332 4.550 0.002 0.000 0.280 228 Y C 2.337 177.878 175.900 -0.597 0.000 1.148 228 Y CA 1.640 59.384 58.100 -0.594 0.000 1.125 228 Y CB -0.450 37.831 38.460 -0.298 0.000 0.975 228 Y HN -0.025 nan 8.280 nan 0.000 0.492 229 L N 0.378 121.367 121.223 -0.390 0.000 2.043 229 L HA -0.297 4.044 4.340 0.002 0.000 0.212 229 L C 2.626 178.890 176.870 -1.010 0.000 1.075 229 L CA 2.068 56.499 54.840 -0.682 0.000 0.752 229 L CB -0.674 41.097 42.059 -0.480 0.000 0.891 229 L HN 0.414 nan 8.230 nan 0.000 0.432 230 E N 0.147 119.858 120.200 -0.815 0.000 2.058 230 E HA -0.276 4.075 4.350 0.002 0.000 0.194 230 E C 2.179 178.401 176.600 -0.629 0.000 0.997 230 E CA 1.285 57.250 56.400 -0.724 0.000 0.801 230 E CB -0.020 29.636 29.700 -0.073 0.000 0.746 230 E HN 0.476 nan 8.360 nan 0.000 0.450 231 A N 0.778 123.171 122.820 -0.712 0.000 1.865 231 A HA -0.248 4.073 4.320 0.002 0.000 0.217 231 A C 2.501 179.709 177.584 -0.627 0.000 1.191 231 A CA 2.895 54.507 52.037 -0.708 0.000 0.623 231 A CB -1.514 16.753 19.000 -1.221 0.000 0.826 231 A HN 0.566 nan 8.150 nan 0.000 0.444 232 T N -2.135 111.941 114.554 -0.797 0.000 2.759 232 T HA -0.177 4.174 4.350 0.002 0.000 0.269 232 T C 1.584 176.040 174.700 -0.406 0.000 1.042 232 T CA 1.580 63.316 62.100 -0.606 0.000 1.140 232 T CB -0.329 68.169 68.868 -0.616 0.000 0.864 232 T HN 0.423 nan 8.240 nan 0.000 0.455 233 E N 1.023 120.905 120.200 -0.530 0.000 2.072 233 E HA 0.028 4.379 4.350 0.002 0.000 0.190 233 E C 2.391 178.846 176.600 -0.241 0.000 0.982 233 E CA 0.818 56.967 56.400 -0.419 0.000 0.803 233 E CB -0.353 28.864 29.700 -0.804 0.000 0.755 233 E HN 0.433 nan 8.360 nan 0.000 0.453 234 R N 0.920 121.269 120.500 -0.252 0.000 2.091 234 R HA -0.098 4.243 4.340 0.002 0.000 0.238 234 R C 2.234 178.477 176.300 -0.096 0.000 1.136 234 R CA 1.143 57.166 56.100 -0.130 0.000 0.959 234 R CB -0.733 29.492 30.300 -0.125 0.000 0.856 234 R HN 0.151 nan 8.270 nan 0.000 0.437 235 V N 0.436 120.270 119.914 -0.132 0.000 3.383 235 V HA -0.042 4.079 4.120 0.002 0.000 0.272 235 V C 0.720 176.803 176.094 -0.018 0.000 1.181 235 V CA 1.504 63.746 62.300 -0.096 0.000 1.171 235 V CB -0.382 31.364 31.823 -0.128 0.000 0.800 235 V HN 0.299 nan 8.190 nan 0.000 0.515 236 K N -0.660 119.734 120.400 -0.011 0.000 2.374 236 K HA 0.287 4.608 4.320 0.002 0.000 0.202 236 K C 1.466 178.096 176.600 0.050 0.000 1.040 236 K CA -0.285 56.029 56.287 0.044 0.000 1.085 236 K CB 0.461 32.968 32.500 0.012 0.000 0.873 236 K HN 0.338 nan 8.250 nan 0.000 0.539 237 R N 0.075 120.595 120.500 0.032 0.000 2.225 237 R HA 0.067 4.408 4.340 0.002 0.000 0.194 237 R C 1.009 177.336 176.300 0.044 0.000 0.949 237 R CA 0.259 56.383 56.100 0.040 0.000 1.088 237 R CB -0.360 29.962 30.300 0.037 0.000 1.106 237 R HN -0.044 nan 8.270 nan 0.000 0.566 238 T N 1.700 116.271 114.554 0.029 0.000 2.940 238 T HA 0.038 4.389 4.350 0.002 0.000 0.309 238 T C 1.040 175.764 174.700 0.040 0.000 1.056 238 T CA 0.204 62.316 62.100 0.020 0.000 1.137 238 T CB 0.627 69.489 68.868 -0.011 0.000 0.976 238 T HN -0.083 nan 8.240 nan 0.000 0.547 239 K N 2.387 122.809 120.400 0.037 0.000 2.334 239 K HA 0.091 4.412 4.320 0.002 0.000 0.195 239 K C 0.390 177.004 176.600 0.023 0.000 1.045 239 K CA 0.057 56.377 56.287 0.057 0.000 1.004 239 K CB 0.018 32.546 32.500 0.046 0.000 0.837 239 K HN 0.624 nan 8.250 nan 0.000 0.510 240 D N 2.248 122.645 120.400 -0.005 0.000 2.382 240 D HA -0.037 4.604 4.640 0.002 0.000 0.259 240 D C 0.857 177.118 176.300 -0.065 0.000 1.224 240 D CA 0.412 54.396 54.000 -0.027 0.000 0.894 240 D CB 0.856 41.641 40.800 -0.026 0.000 1.127 240 D HN 0.060 nan 8.370 nan 0.000 0.487 241 E N 3.161 123.324 120.200 -0.063 0.000 2.106 241 E HA -0.127 4.224 4.350 0.002 0.000 0.192 241 E C 1.758 178.305 176.600 -0.088 0.000 0.984 241 E CA 0.269 56.612 56.400 -0.095 0.000 0.806 241 E CB 0.206 29.878 29.700 -0.048 0.000 0.750 241 E HN 0.506 nan 8.360 nan 0.000 0.458 242 L N 1.090 122.268 121.223 -0.076 0.000 2.079 242 L HA -0.206 4.135 4.340 0.002 0.000 0.210 242 L C 2.316 179.122 176.870 -0.108 0.000 1.081 242 L CA 1.719 56.498 54.840 -0.101 0.000 0.752 242 L CB -0.979 41.008 42.059 -0.120 0.000 0.896 242 L HN 0.270 nan 8.230 nan 0.000 0.433 243 E N -0.067 120.089 120.200 -0.073 0.000 2.107 243 E HA -0.173 4.178 4.350 0.002 0.000 0.191 243 E C 2.381 178.984 176.600 0.005 0.000 0.982 243 E CA 0.601 56.995 56.400 -0.010 0.000 0.809 243 E CB 0.128 29.825 29.700 -0.006 0.000 0.756 243 E HN 0.428 nan 8.360 nan 0.000 0.459 244 I N 1.042 121.570 120.570 -0.071 0.000 2.099 244 I HA -0.329 3.842 4.170 0.002 0.000 0.239 244 I C 2.487 178.571 176.117 -0.056 0.000 1.066 244 I CA 1.184 62.417 61.300 -0.112 0.000 1.324 244 I CB -0.350 37.504 38.000 -0.243 0.000 1.037 244 I HN 0.212 nan 8.210 nan 0.000 0.401 245 I N -0.115 120.426 120.570 -0.048 0.000 2.185 245 I HA -0.424 3.747 4.170 0.002 0.000 0.246 245 I C 2.621 178.774 176.117 0.061 0.000 1.088 245 I CA 1.735 63.028 61.300 -0.012 0.000 1.347 245 I CB -0.714 37.277 38.000 -0.016 0.000 1.041 245 I HN 0.352 nan 8.210 nan 0.000 0.415 246 H N 0.640 119.680 119.070 -0.051 0.000 2.290 246 H HA -0.175 4.382 4.556 0.002 0.000 0.298 246 H C 2.465 177.769 175.328 -0.040 0.000 1.087 246 H CA 1.461 57.483 56.048 -0.043 0.000 1.291 246 H CB 0.088 29.831 29.762 -0.033 0.000 1.369 246 H HN 0.243 nan 8.280 nan 0.000 0.492 247 L N 0.433 121.709 121.223 0.088 0.000 2.083 247 L HA -0.215 4.126 4.340 0.002 0.000 0.209 247 L C 2.541 179.435 176.870 0.041 0.000 1.083 247 L CA 0.830 55.717 54.840 0.078 0.000 0.752 247 L CB -0.308 41.779 42.059 0.046 0.000 0.899 247 L HN 0.360 nan 8.230 nan 0.000 0.433 248 I N -0.099 120.467 120.570 -0.007 0.000 2.163 248 I HA -0.316 3.855 4.170 0.002 0.000 0.243 248 I C 2.027 178.126 176.117 -0.030 0.000 1.085 248 I CA 1.442 62.726 61.300 -0.027 0.000 1.347 248 I CB -0.385 37.590 38.000 -0.041 0.000 1.044 248 I HN 0.258 nan 8.210 nan 0.000 0.408 249 D N 0.576 120.952 120.400 -0.041 0.000 2.097 249 D HA -0.191 4.450 4.640 0.002 0.000 0.195 249 D C 2.172 178.383 176.300 -0.148 0.000 0.989 249 D CA 1.166 55.124 54.000 -0.070 0.000 0.827 249 D CB -0.094 40.676 40.800 -0.051 0.000 0.966 249 D HN 0.280 nan 8.370 nan 0.000 0.456 250 E N -1.119 118.932 120.200 -0.248 0.000 2.106 250 E HA -0.122 4.229 4.350 0.002 0.000 0.192 250 E C 0.585 176.796 176.600 -0.648 0.000 0.984 250 E CA 0.721 56.814 56.400 -0.511 0.000 0.806 250 E CB 0.145 29.405 29.700 -0.732 0.000 0.750 250 E HN 0.435 nan 8.360 nan 0.000 0.458 251 Y N -0.705 119.558 120.300 -0.062 0.000 2.660 251 Y HA 0.321 4.872 4.550 0.001 0.000 0.254 251 Y C -0.061 175.858 175.900 0.032 0.000 1.176 251 Y CA -0.534 57.569 58.100 0.004 0.000 1.195 251 Y CB 0.720 39.152 38.460 -0.045 0.000 1.190 251 Y HN -0.196 nan 8.280 nan 0.000 0.535 252 R N 1.206 121.747 120.500 0.068 0.000 3.322 252 R HA -0.195 4.146 4.340 0.002 0.000 0.253 252 R C -0.787 175.564 176.300 0.084 0.000 0.987 252 R CA 0.400 56.536 56.100 0.061 0.000 0.666 252 R CB -1.915 28.422 30.300 0.063 0.000 1.072 252 R HN 0.457 nan 8.270 nan 0.000 0.447 253 L N 0.415 121.646 121.223 0.014 0.000 2.417 253 L HA 0.306 4.647 4.340 0.002 0.000 0.268 253 L C 1.315 178.264 176.870 0.131 0.000 1.158 253 L CA -0.400 54.409 54.840 -0.051 0.000 0.819 253 L CB 0.925 42.815 42.059 -0.281 0.000 1.112 253 L HN -0.039 nan 8.230 nan 0.000 0.458 254 V N 0.240 120.381 119.914 0.377 0.000 3.234 254 V HA 0.450 4.571 4.120 0.002 0.000 0.317 254 V C 1.260 177.334 176.094 -0.034 0.000 1.147 254 V CA -0.810 61.541 62.300 0.085 0.000 1.037 254 V CB 1.459 33.293 31.823 0.019 0.000 1.148 254 V HN 0.763 nan 8.190 nan 0.000 0.455 255 R N -0.219 120.186 120.500 -0.158 0.000 2.159 255 R HA -0.266 4.074 4.340 0.002 0.000 0.249 255 R C 2.006 178.194 176.300 -0.186 0.000 1.136 255 R CA 2.918 58.875 56.100 -0.238 0.000 0.951 255 R CB -0.394 29.756 30.300 -0.250 0.000 0.876 255 R HN 0.956 nan 8.270 nan 0.000 0.440 256 E N -0.817 119.244 120.200 -0.232 0.000 2.273 256 E HA -0.189 4.162 4.350 0.002 0.000 0.198 256 E C 1.743 178.198 176.600 -0.242 0.000 1.002 256 E CA 1.188 57.429 56.400 -0.264 0.000 0.828 256 E CB -0.193 29.267 29.700 -0.399 0.000 0.747 256 E HN 0.514 nan 8.360 nan 0.000 0.491 257 H N -0.868 118.138 119.070 -0.107 0.000 2.529 257 H HA 0.068 4.625 4.556 0.001 0.000 0.277 257 H C 0.085 175.366 175.328 -0.077 0.000 0.999 257 H CA 0.384 56.373 56.048 -0.098 0.000 1.256 257 H CB 0.137 29.826 29.762 -0.121 0.000 1.402 257 H HN 0.067 nan 8.280 nan 0.000 0.566 258 L N 0.873 122.116 121.223 0.034 0.000 2.343 258 L HA 0.214 4.555 4.340 0.002 0.000 0.275 258 L C 0.226 177.137 176.870 0.068 0.000 1.056 258 L CA -0.288 54.593 54.840 0.069 0.000 0.804 258 L CB 1.226 43.298 42.059 0.022 0.000 1.203 258 L HN -0.037 nan 8.230 nan 0.000 0.440 259 L N 1.246 122.551 121.223 0.137 0.000 2.453 259 L HA 0.064 4.405 4.340 0.002 0.000 0.272 259 L C 1.730 178.524 176.870 -0.125 0.000 1.182 259 L CA 0.026 54.826 54.840 -0.065 0.000 0.858 259 L CB 0.771 42.684 42.059 -0.243 0.000 1.120 259 L HN 0.857 nan 8.230 nan 0.000 0.474 260 T N 2.510 117.012 114.554 -0.087 0.000 2.996 260 T HA -0.128 4.223 4.350 0.002 0.000 0.271 260 T C 1.472 176.136 174.700 -0.060 0.000 1.126 260 T CA 1.214 63.288 62.100 -0.043 0.000 1.103 260 T CB -0.260 68.600 68.868 -0.013 0.000 0.870 260 T HN 0.557 nan 8.240 nan 0.000 0.528 261 I N -1.382 119.077 120.570 -0.185 0.000 2.761 261 I HA 0.023 4.194 4.170 0.002 0.000 0.261 261 I C 1.957 178.014 176.117 -0.100 0.000 1.198 261 I CA 1.117 62.319 61.300 -0.163 0.000 1.482 261 I CB -1.016 36.848 38.000 -0.226 0.000 1.100 261 I HN 0.361 nan 8.210 nan 0.000 0.445 262 H N 0.894 119.978 119.070 0.024 0.000 2.535 262 H HA 0.132 4.689 4.556 0.002 0.000 0.273 262 H C 1.297 176.655 175.328 0.049 0.000 0.983 262 H CA 0.013 56.071 56.048 0.017 0.000 1.238 262 H CB 0.329 30.072 29.762 -0.031 0.000 1.412 262 H HN 0.119 nan 8.280 nan 0.000 0.562 263 L N 0.922 122.248 121.223 0.172 0.000 2.737 263 L HA -0.004 4.337 4.340 0.002 0.000 0.246 263 L C 1.360 178.534 176.870 0.507 0.000 1.153 263 L CA 1.121 56.152 54.840 0.318 0.000 0.920 263 L CB -0.468 41.755 42.059 0.273 0.000 1.090 263 L HN 0.144 nan 8.230 nan 0.000 0.430 264 K N -1.550 119.040 120.400 0.317 0.000 2.402 264 K HA 0.140 4.461 4.320 0.002 0.000 0.204 264 K C 0.689 177.418 176.600 0.215 0.000 1.056 264 K CA 0.017 56.441 56.287 0.228 0.000 1.069 264 K CB 0.639 33.219 32.500 0.134 0.000 0.888 264 K HN 0.084 nan 8.250 nan 0.000 0.546 265 S N 0.690 116.552 115.700 0.269 0.000 2.439 265 S HA 0.144 4.615 4.470 0.002 0.000 0.282 265 S C 0.990 175.759 174.600 0.282 0.000 1.170 265 S CA -0.498 57.831 58.200 0.216 0.000 1.054 265 S CB 1.030 64.329 63.200 0.163 0.000 0.956 265 S HN 0.282 nan 8.310 nan 0.000 0.490 266 K N 3.182 123.690 120.400 0.180 0.000 2.044 266 K HA -0.150 4.171 4.320 0.002 0.000 0.210 266 K C 1.266 177.973 176.600 0.179 0.000 1.049 266 K CA 1.688 58.069 56.287 0.156 0.000 0.927 266 K CB -0.103 32.445 32.500 0.081 0.000 0.713 266 K HN 0.671 nan 8.250 nan 0.000 0.443 267 E N 0.666 120.942 120.200 0.126 0.000 2.204 267 E HA -0.148 4.203 4.350 0.002 0.000 0.194 267 E C 2.024 178.677 176.600 0.088 0.000 0.989 267 E CA 0.581 57.035 56.400 0.091 0.000 0.824 267 E CB -0.081 29.649 29.700 0.050 0.000 0.756 267 E HN 0.362 nan 8.360 nan 0.000 0.477 268 I N -0.583 120.046 120.570 0.098 0.000 2.179 268 I HA -0.237 3.934 4.170 0.002 0.000 0.242 268 I C 2.120 178.231 176.117 -0.010 0.000 1.088 268 I CA 1.099 62.400 61.300 0.001 0.000 1.357 268 I CB -1.199 36.769 38.000 -0.054 0.000 1.051 268 I HN 0.200 nan 8.210 nan 0.000 0.409 269 W N 1.508 122.814 121.300 0.011 0.000 2.388 269 W HA -0.112 4.549 4.660 0.002 0.000 0.294 269 W C 2.589 179.107 176.519 -0.001 0.000 1.212 269 W CA 0.766 58.114 57.345 0.005 0.000 1.271 269 W CB -0.503 28.959 29.460 0.003 0.000 1.126 269 W HN 0.043 nan 8.180 nan 0.000 0.535 270 K N -0.134 120.401 120.400 0.224 0.000 2.280 270 K HA -0.144 4.176 4.320 0.002 0.000 0.202 270 K C 2.188 178.835 176.600 0.080 0.000 1.047 270 K CA 1.481 57.844 56.287 0.126 0.000 0.942 270 K CB -0.290 32.264 32.500 0.090 0.000 0.739 270 K HN 0.086 nan 8.250 nan 0.000 0.457 271 S N 0.211 115.947 115.700 0.060 0.000 2.470 271 S HA 0.003 4.474 4.470 0.002 0.000 0.222 271 S C 1.749 176.349 174.600 0.001 0.000 1.024 271 S CA 0.131 58.342 58.200 0.019 0.000 0.931 271 S CB 0.117 63.316 63.200 -0.002 0.000 0.791 271 S HN 0.085 nan 8.310 nan 0.000 0.513 272 L N 1.323 122.541 121.223 -0.008 0.000 2.179 272 L HA 0.330 4.671 4.340 0.002 0.000 0.208 272 L C 2.108 178.994 176.870 0.026 0.000 1.096 272 L CA 1.017 55.828 54.840 -0.050 0.000 0.779 272 L CB -0.952 40.979 42.059 -0.214 0.000 0.922 272 L HN 0.413 nan 8.230 nan 0.000 0.443 273 L N -0.806 120.471 121.223 0.089 0.000 2.093 273 L HA -0.188 4.153 4.340 0.002 0.000 0.208 273 L C 2.456 179.353 176.870 0.044 0.000 1.085 273 L CA 1.469 56.361 54.840 0.088 0.000 0.755 273 L CB -0.547 41.574 42.059 0.103 0.000 0.904 273 L HN 0.326 nan 8.230 nan 0.000 0.435 274 Q N -0.096 119.725 119.800 0.034 0.000 2.066 274 Q HA -0.314 4.027 4.340 0.002 0.000 0.216 274 Q C 0.384 176.392 176.000 0.012 0.000 1.035 274 Q CA 2.664 58.478 55.803 0.019 0.000 0.897 274 Q CB -0.116 28.629 28.738 0.011 0.000 1.010 274 Q HN 0.571 nan 8.270 nan 0.000 0.416 275 D N -1.275 119.132 120.400 0.010 0.000 2.720 275 D HA 0.198 4.839 4.640 0.002 0.000 0.285 275 D C -0.845 175.462 176.300 0.012 0.000 1.359 275 D CA -0.111 53.894 54.000 0.008 0.000 0.818 275 D CB 0.100 40.902 40.800 0.003 0.000 1.108 275 D HN 0.272 nan 8.370 nan 0.000 0.474 276 M N 1.291 120.901 119.600 0.017 0.000 2.251 276 M HA 0.150 4.631 4.480 0.002 0.000 0.343 276 M C -2.174 174.136 176.300 0.017 0.000 1.245 276 M CA -0.632 54.680 55.300 0.020 0.000 1.061 276 M CB 0.678 33.301 32.600 0.039 0.000 1.723 276 M HN -0.188 nan 8.290 nan 0.000 0.449 277 P HA 0.019 nan 4.420 nan 0.000 0.269 277 P C 0.388 177.697 177.300 0.014 0.000 1.215 277 P CA -0.141 62.970 63.100 0.018 0.000 0.780 277 P CB 0.546 32.260 31.700 0.024 0.000 0.898 278 L N 0.740 121.971 121.223 0.012 0.000 2.042 278 L HA -0.199 4.142 4.340 0.002 0.000 0.210 278 L C 2.053 178.924 176.870 0.001 0.000 1.076 278 L CA 1.850 56.694 54.840 0.006 0.000 0.749 278 L CB -0.924 41.139 42.059 0.008 0.000 0.893 278 L HN 0.468 nan 8.230 nan 0.000 0.432 279 T N -0.330 114.227 114.554 0.005 0.000 2.777 279 T HA -0.097 4.254 4.350 0.002 0.000 0.266 279 T C 2.002 176.697 174.700 -0.009 0.000 1.040 279 T CA 1.144 63.237 62.100 -0.012 0.000 1.141 279 T CB -0.133 68.723 68.868 -0.019 0.000 0.868 279 T HN 0.438 nan 8.240 nan 0.000 0.444 280 A N 1.701 124.525 122.820 0.007 0.000 1.883 280 A HA -0.072 4.249 4.320 0.002 0.000 0.217 280 A C 2.240 179.842 177.584 0.030 0.000 1.186 280 A CA 1.584 53.634 52.037 0.022 0.000 0.624 280 A CB -0.924 18.088 19.000 0.021 0.000 0.822 280 A HN 0.429 nan 8.150 nan 0.000 0.444 281 L N -0.834 120.399 121.223 0.017 0.000 2.042 281 L HA -0.125 4.216 4.340 0.002 0.000 0.210 281 L C 2.215 179.054 176.870 -0.052 0.000 1.076 281 L CA 2.162 57.002 54.840 -0.001 0.000 0.749 281 L CB -0.733 41.320 42.059 -0.010 0.000 0.893 281 L HN 0.322 nan 8.230 nan 0.000 0.432 282 L N -0.136 121.056 121.223 -0.051 0.000 2.017 282 L HA -0.147 4.194 4.340 0.002 0.000 0.208 282 L C 2.653 179.471 176.870 -0.087 0.000 1.073 282 L CA 1.718 56.512 54.840 -0.077 0.000 0.745 282 L CB -0.563 41.472 42.059 -0.039 0.000 0.894 282 L HN 0.261 nan 8.230 nan 0.000 0.432 283 R N -0.579 119.891 120.500 -0.050 0.000 2.280 283 R HA 0.041 4.382 4.340 0.002 0.000 0.207 283 R C 0.464 176.731 176.300 -0.054 0.000 1.043 283 R CA 0.639 56.717 56.100 -0.037 0.000 1.006 283 R CB -0.182 30.114 30.300 -0.005 0.000 0.885 283 R HN 0.463 nan 8.270 nan 0.000 0.467 284 N N 0.234 118.890 118.700 -0.073 0.000 2.351 284 N HA 0.101 4.842 4.740 0.002 0.000 0.254 284 N C 0.937 176.297 175.510 -0.250 0.000 1.241 284 N CA 0.018 53.000 53.050 -0.113 0.000 0.883 284 N CB 0.869 39.391 38.487 0.057 0.000 1.202 284 N HN 0.138 nan 8.380 nan 0.000 0.512 285 L N 0.091 121.122 121.223 -0.319 0.000 2.027 285 L HA -0.036 4.305 4.340 0.002 0.000 0.206 285 L C 2.506 179.055 176.870 -0.534 0.000 1.074 285 L CA 1.515 56.075 54.840 -0.467 0.000 0.745 285 L CB -0.546 41.078 42.059 -0.726 0.000 0.898 285 L HN 0.213 nan 8.230 nan 0.000 0.433 286 G N 0.275 108.642 108.800 -0.721 0.000 2.446 286 G HA2 -0.349 3.612 3.960 0.002 0.000 0.217 286 G HA3 -0.349 3.612 3.960 0.002 0.000 0.217 286 G C 1.634 175.950 174.900 -0.973 0.000 1.168 286 G CA 1.181 45.297 45.100 -1.640 0.000 0.771 286 G HN 0.303 nan 8.290 nan 0.000 0.551 287 K N -0.119 119.946 120.400 -0.558 0.000 2.057 287 K HA 0.081 4.402 4.320 0.002 0.000 0.206 287 K C 2.496 178.833 176.600 -0.439 0.000 1.050 287 K CA 1.191 57.253 56.287 -0.375 0.000 0.935 287 K CB -0.288 31.975 32.500 -0.395 0.000 0.715 287 K HN 0.303 nan 8.250 nan 0.000 0.439 288 M N 0.295 119.604 119.600 -0.485 0.000 2.296 288 M HA -0.110 4.370 4.480 0.002 0.000 0.265 288 M C 1.705 177.872 176.300 -0.222 0.000 1.064 288 M CA 1.570 56.626 55.300 -0.407 0.000 1.109 288 M CB -0.078 32.341 32.600 -0.301 0.000 1.396 288 M HN 0.236 nan 8.290 nan 0.000 0.430 289 T N 0.583 115.030 114.554 -0.179 0.000 2.812 289 T HA -0.008 4.343 4.350 0.002 0.000 0.264 289 T C 1.922 176.631 174.700 0.016 0.000 1.042 289 T CA 1.371 63.447 62.100 -0.040 0.000 1.140 289 T CB -0.242 68.648 68.868 0.037 0.000 0.870 289 T HN 0.471 nan 8.240 nan 0.000 0.445 290 A N 1.879 124.722 122.820 0.038 0.000 1.933 290 A HA -0.121 4.200 4.320 0.002 0.000 0.218 290 A C 1.695 179.285 177.584 0.009 0.000 1.175 290 A CA 1.712 53.810 52.037 0.103 0.000 0.628 290 A CB -0.618 18.491 19.000 0.181 0.000 0.814 290 A HN 0.439 nan 8.150 nan 0.000 0.444 291 D N -0.791 119.561 120.400 -0.081 0.000 2.319 291 D HA 0.266 4.907 4.640 0.002 0.000 0.230 291 D C 0.675 176.940 176.300 -0.057 0.000 1.094 291 D CA 0.729 54.673 54.000 -0.094 0.000 0.856 291 D CB 0.110 40.782 40.800 -0.213 0.000 0.915 291 D HN 0.191 nan 8.370 nan 0.000 0.517 292 S N -1.161 114.520 115.700 -0.032 0.000 3.270 292 S HA -0.234 4.237 4.470 0.002 0.000 0.293 292 S C 1.474 176.066 174.600 -0.014 0.000 1.278 292 S CA 0.668 58.862 58.200 -0.010 0.000 1.038 292 S CB -1.398 61.804 63.200 0.004 0.000 1.218 292 S HN 0.460 nan 8.310 nan 0.000 0.659 293 V N -0.471 119.417 119.914 -0.043 0.000 2.871 293 V HA 0.263 4.384 4.120 0.002 0.000 0.256 293 V C 0.736 176.822 176.094 -0.013 0.000 1.082 293 V CA 1.674 63.963 62.300 -0.018 0.000 1.105 293 V CB -0.077 31.728 31.823 -0.029 0.000 0.713 293 V HN 0.541 nan 8.190 nan 0.000 0.473 294 L N 2.070 123.275 121.223 -0.030 0.000 2.935 294 L HA 0.638 4.979 4.340 0.002 0.000 0.243 294 L C 0.640 177.515 176.870 0.009 0.000 1.313 294 L CA -0.111 54.720 54.840 -0.015 0.000 0.969 294 L CB 0.324 42.360 42.059 -0.038 0.000 1.320 294 L HN 0.361 nan 8.230 nan 0.000 0.511 295 A N 1.916 124.743 122.820 0.012 0.000 2.445 295 A HA 0.439 4.760 4.320 0.002 0.000 0.242 295 A C -2.115 175.484 177.584 0.025 0.000 1.075 295 A CA -0.960 51.090 52.037 0.021 0.000 0.777 295 A CB -0.321 18.690 19.000 0.017 0.000 1.013 295 A HN 0.200 nan 8.150 nan 0.000 0.493 296 P HA 0.152 nan 4.420 nan 0.000 0.264 296 P C 0.640 177.954 177.300 0.023 0.000 1.183 296 P CA 1.594 64.713 63.100 0.031 0.000 0.763 296 P CB 1.003 32.722 31.700 0.031 0.000 0.807 297 A N 2.002 124.835 122.820 0.022 0.000 4.152 297 A HA -0.226 4.095 4.320 0.002 0.000 0.256 297 A C 0.960 178.553 177.584 0.015 0.000 0.844 297 A CA 1.419 53.467 52.037 0.017 0.000 1.324 297 A CB -3.054 15.955 19.000 0.015 0.000 1.032 297 A HN 0.838 nan 8.150 nan 0.000 0.773 298 S N 0.173 115.883 115.700 0.016 0.000 2.563 298 S HA 0.358 4.829 4.470 0.002 0.000 0.269 298 S C 1.093 175.700 174.600 0.011 0.000 1.364 298 S CA 0.737 58.945 58.200 0.014 0.000 1.010 298 S CB 1.145 64.354 63.200 0.014 0.000 0.877 298 S HN 1.445 nan 8.310 nan 0.000 0.549 299 S N 0.963 116.669 115.700 0.011 0.000 2.355 299 S HA -0.090 4.381 4.470 0.002 0.000 0.222 299 S C 1.723 176.328 174.600 0.009 0.000 1.031 299 S CA 1.403 59.609 58.200 0.009 0.000 0.993 299 S CB -0.867 62.339 63.200 0.010 0.000 0.859 299 S HN 0.798 nan 8.310 nan 0.000 0.453 300 E N 1.065 121.271 120.200 0.011 0.000 2.065 300 E HA -0.131 4.220 4.350 0.002 0.000 0.201 300 E C 2.090 178.691 176.600 0.002 0.000 1.016 300 E CA 1.408 57.814 56.400 0.010 0.000 0.818 300 E CB -0.962 28.746 29.700 0.013 0.000 0.749 300 E HN 0.348 nan 8.360 nan 0.000 0.453 301 V N 0.543 120.458 119.914 0.002 0.000 2.295 301 V HA -0.276 3.845 4.120 0.002 0.000 0.246 301 V C 2.417 178.509 176.094 -0.003 0.000 1.049 301 V CA 1.968 64.266 62.300 -0.003 0.000 1.024 301 V CB -0.716 31.112 31.823 0.009 0.000 0.648 301 V HN 0.326 nan 8.190 nan 0.000 0.447 302 S N -0.845 114.857 115.700 0.003 0.000 2.374 302 S HA -0.261 4.210 4.470 0.002 0.000 0.227 302 S C 2.325 176.925 174.600 -0.001 0.000 1.037 302 S CA 2.226 60.427 58.200 0.003 0.000 1.024 302 S CB -0.402 62.801 63.200 0.005 0.000 0.861 302 S HN 0.590 nan 8.310 nan 0.000 0.456 303 S N -0.090 115.609 115.700 -0.001 0.000 2.348 303 S HA -0.087 4.384 4.470 0.002 0.000 0.221 303 S C 1.853 176.448 174.600 -0.008 0.000 1.033 303 S CA 1.550 59.749 58.200 -0.002 0.000 1.010 303 S CB -0.702 62.499 63.200 0.002 0.000 0.891 303 S HN 0.410 nan 8.310 nan 0.000 0.442 304 V N 1.418 121.323 119.914 -0.015 0.000 2.231 304 V HA -0.311 3.810 4.120 0.002 0.000 0.250 304 V C 2.663 178.739 176.094 -0.030 0.000 1.058 304 V CA 2.241 64.522 62.300 -0.030 0.000 1.022 304 V CB -1.119 30.672 31.823 -0.054 0.000 0.640 304 V HN 0.702 nan 8.190 nan 0.000 0.445 305 C N -0.631 118.654 119.300 -0.025 0.000 2.401 305 C HA -0.205 4.256 4.460 0.002 0.000 0.276 305 C C 2.724 177.709 174.990 -0.007 0.000 1.233 305 C CA 1.385 60.393 59.018 -0.017 0.000 1.753 305 C CB -1.068 26.668 27.740 -0.006 0.000 2.029 305 C HN 0.662 nan 8.230 nan 0.000 0.478 306 E N 0.085 120.282 120.200 -0.005 0.000 2.204 306 E HA -0.127 4.224 4.350 0.002 0.000 0.194 306 E C 2.414 179.012 176.600 -0.002 0.000 0.989 306 E CA 0.906 57.305 56.400 -0.001 0.000 0.824 306 E CB 0.038 29.738 29.700 -0.000 0.000 0.756 306 E HN 0.563 nan 8.360 nan 0.000 0.477 307 R N -0.363 120.133 120.500 -0.007 0.000 2.066 307 R HA 0.036 4.377 4.340 0.002 0.000 0.224 307 R C 2.400 178.695 176.300 -0.008 0.000 1.122 307 R CA 0.792 56.889 56.100 -0.007 0.000 0.974 307 R CB -0.246 30.049 30.300 -0.008 0.000 0.871 307 R HN 0.196 nan 8.270 nan 0.000 0.435 308 L N 0.916 122.131 121.223 -0.014 0.000 2.261 308 L HA -0.118 4.223 4.340 0.002 0.000 0.216 308 L C 1.904 178.774 176.870 -0.000 0.000 1.114 308 L CA 1.420 56.252 54.840 -0.013 0.000 0.777 308 L CB -0.471 41.571 42.059 -0.028 0.000 0.910 308 L HN 0.354 nan 8.230 nan 0.000 0.440 309 T N -4.824 109.733 114.554 0.005 0.000 3.176 309 T HA 0.068 4.419 4.350 0.002 0.000 0.263 309 T C 0.637 175.346 174.700 0.013 0.000 1.021 309 T CA -0.426 61.684 62.100 0.017 0.000 0.905 309 T CB -0.347 68.535 68.868 0.023 0.000 1.057 309 T HN 0.043 nan 8.240 nan 0.000 0.558 310 N N 2.270 120.974 118.700 0.006 0.000 2.469 310 N HA 0.103 4.844 4.740 0.002 0.000 0.239 310 N C 0.875 176.386 175.510 0.002 0.000 1.053 310 N CA -0.069 52.983 53.050 0.004 0.000 0.937 310 N CB 1.131 39.618 38.487 0.001 0.000 1.163 310 N HN 0.455 nan 8.380 nan 0.000 0.509 311 E N 2.816 123.018 120.200 0.004 0.000 2.118 311 E HA -0.206 4.145 4.350 0.002 0.000 0.195 311 E C 0.658 177.254 176.600 -0.007 0.000 0.992 311 E CA 1.130 57.530 56.400 -0.001 0.000 0.804 311 E CB 0.409 30.111 29.700 0.004 0.000 0.741 311 E HN 0.382 nan 8.360 nan 0.000 0.458 312 K N 0.437 120.834 120.400 -0.004 0.000 2.057 312 K HA -0.103 4.218 4.320 0.002 0.000 0.207 312 K C 2.230 178.826 176.600 -0.006 0.000 1.049 312 K CA 0.849 57.133 56.287 -0.006 0.000 0.931 312 K CB -0.567 31.930 32.500 -0.005 0.000 0.714 312 K HN 0.276 nan 8.250 nan 0.000 0.440 313 L N 0.335 121.555 121.223 -0.004 0.000 2.109 313 L HA -0.074 4.267 4.340 0.002 0.000 0.207 313 L C 2.408 179.277 176.870 -0.002 0.000 1.086 313 L CA 0.670 55.508 54.840 -0.002 0.000 0.760 313 L CB -0.521 41.538 42.059 -0.001 0.000 0.910 313 L HN 0.057 nan 8.230 nan 0.000 0.437 314 L N -0.246 120.973 121.223 -0.006 0.000 2.042 314 L HA -0.216 4.125 4.340 0.002 0.000 0.210 314 L C 2.851 179.714 176.870 -0.012 0.000 1.076 314 L CA 1.190 56.024 54.840 -0.010 0.000 0.749 314 L CB -0.474 41.572 42.059 -0.022 0.000 0.893 314 L HN 0.223 nan 8.230 nan 0.000 0.432 315 K N 0.349 120.739 120.400 -0.016 0.000 2.025 315 K HA -0.194 4.127 4.320 0.002 0.000 0.207 315 K C 2.103 178.699 176.600 -0.006 0.000 1.049 315 K CA 1.314 57.591 56.287 -0.018 0.000 0.933 315 K CB -0.143 32.346 32.500 -0.019 0.000 0.714 315 K HN 0.201 nan 8.250 nan 0.000 0.438 316 K N 0.204 120.603 120.400 -0.002 0.000 2.097 316 K HA -0.059 4.262 4.320 0.002 0.000 0.206 316 K C 1.651 178.258 176.600 0.012 0.000 1.049 316 K CA 1.248 57.536 56.287 0.002 0.000 0.933 316 K CB -0.005 32.495 32.500 -0.000 0.000 0.717 316 K HN 0.071 nan 8.250 nan 0.000 0.442 317 A N 0.823 123.653 122.820 0.016 0.000 2.238 317 A HA 0.058 4.379 4.320 0.002 0.000 0.208 317 A C 0.068 177.680 177.584 0.045 0.000 1.177 317 A CA 0.157 52.212 52.037 0.028 0.000 0.804 317 A CB -0.145 18.870 19.000 0.025 0.000 0.823 317 A HN 0.422 nan 8.150 nan 0.000 0.482 318 R N -0.898 119.625 120.500 0.039 0.000 3.422 318 R HA -0.128 4.213 4.340 0.002 0.000 0.267 318 R C -0.803 175.557 176.300 0.099 0.000 1.074 318 R CA 0.547 56.681 56.100 0.058 0.000 0.718 318 R CB -2.084 28.262 30.300 0.076 0.000 1.157 318 R HN 0.376 nan 8.270 nan 0.000 0.440 319 I N 1.646 122.257 120.570 0.069 0.000 2.421 319 I HA 0.013 4.184 4.170 0.002 0.000 0.291 319 I C 1.221 177.390 176.117 0.087 0.000 1.089 319 I CA 0.029 61.395 61.300 0.110 0.000 1.354 319 I CB 0.006 38.035 38.000 0.048 0.000 1.413 319 I HN 0.118 nan 8.210 nan 0.000 0.513 320 H N 9.898 129.043 119.070 0.125 0.000 2.629 320 H HA 0.219 4.776 4.556 0.001 0.000 0.357 320 H C -1.426 173.846 175.328 -0.094 0.000 1.121 320 H CA -0.967 55.054 56.048 -0.045 0.000 1.406 320 H CB 1.316 31.037 29.762 -0.069 0.000 1.456 320 H HN 0.320 nan 8.280 nan 0.000 0.579 321 P HA -0.212 nan 4.420 nan 0.000 0.218 321 P C 1.482 178.921 177.300 0.232 0.000 1.148 321 P CA 1.164 63.890 63.100 -0.623 0.000 0.822 321 P CB -0.076 30.589 31.700 -1.725 0.000 0.784 322 F N 1.497 121.746 119.950 0.497 0.000 2.095 322 F HA -0.229 4.298 4.527 0.002 0.000 0.298 322 F C 2.424 178.339 175.800 0.192 0.000 1.104 322 F CA 1.732 59.966 58.000 0.389 0.000 1.232 322 F CB -0.976 38.054 39.000 0.051 0.000 0.987 322 F HN -0.102 nan 8.300 nan 0.000 0.475 323 H N 0.624 119.867 119.070 0.288 0.000 2.422 323 H HA -0.147 4.410 4.556 0.001 0.000 0.298 323 H C 2.446 177.767 175.328 -0.011 0.000 1.098 323 H CA 1.756 57.840 56.048 0.059 0.000 1.315 323 H CB -0.478 29.395 29.762 0.185 0.000 1.382 323 H HN 0.301 nan 8.280 nan 0.000 0.523 324 I N 0.469 121.146 120.570 0.179 0.000 2.163 324 I HA -0.209 3.961 4.170 0.002 0.000 0.240 324 I C 2.774 178.961 176.117 0.117 0.000 1.081 324 I CA 0.659 62.046 61.300 0.145 0.000 1.353 324 I CB -1.189 36.927 38.000 0.195 0.000 1.054 324 I HN 0.199 nan 8.210 nan 0.000 0.407 325 L N 0.535 121.861 121.223 0.171 0.000 2.012 325 L HA -0.232 4.109 4.340 0.002 0.000 0.210 325 L C 2.668 179.493 176.870 -0.075 0.000 1.073 325 L CA 1.432 56.297 54.840 0.042 0.000 0.748 325 L CB -0.121 42.017 42.059 0.133 0.000 0.891 325 L HN -0.002 nan 8.230 nan 0.000 0.431 326 V N 0.031 119.810 119.914 -0.224 0.000 2.332 326 V HA -0.322 3.799 4.120 0.002 0.000 0.248 326 V C 2.735 178.799 176.094 -0.051 0.000 1.055 326 V CA 1.829 63.999 62.300 -0.216 0.000 1.038 326 V CB -1.004 30.591 31.823 -0.380 0.000 0.651 326 V HN 0.599 nan 8.190 nan 0.000 0.450 327 A N -0.562 122.249 122.820 -0.016 0.000 1.930 327 A HA -0.155 4.166 4.320 0.002 0.000 0.217 327 A C 2.212 179.856 177.584 0.099 0.000 1.175 327 A CA 1.927 53.987 52.037 0.039 0.000 0.627 327 A CB -0.487 18.515 19.000 0.003 0.000 0.815 327 A HN 0.495 nan 8.150 nan 0.000 0.443 328 L N -0.816 120.451 121.223 0.074 0.000 2.017 328 L HA -0.158 4.183 4.340 0.002 0.000 0.208 328 L C 2.523 179.475 176.870 0.136 0.000 1.073 328 L CA 1.987 56.898 54.840 0.119 0.000 0.745 328 L CB -0.299 41.796 42.059 0.059 0.000 0.894 328 L HN 0.330 nan 8.230 nan 0.000 0.432 329 E N -0.412 119.828 120.200 0.066 0.000 2.058 329 E HA -0.214 4.137 4.350 0.002 0.000 0.194 329 E C 2.102 178.738 176.600 0.061 0.000 0.997 329 E CA 2.106 58.529 56.400 0.038 0.000 0.801 329 E CB -0.313 29.385 29.700 -0.004 0.000 0.746 329 E HN 0.528 nan 8.360 nan 0.000 0.450 330 T N 0.244 114.862 114.554 0.108 0.000 2.857 330 T HA -0.142 4.209 4.350 0.002 0.000 0.266 330 T C 1.656 176.553 174.700 0.328 0.000 1.048 330 T CA 1.120 63.322 62.100 0.170 0.000 1.139 330 T CB -0.446 68.543 68.868 0.202 0.000 0.874 330 T HN 0.222 nan 8.240 nan 0.000 0.455 331 Y N 3.104 123.545 120.300 0.235 0.000 2.145 331 Y HA -0.179 4.372 4.550 0.002 0.000 0.286 331 Y C 2.241 178.374 175.900 0.389 0.000 1.145 331 Y CA 1.568 59.881 58.100 0.355 0.000 1.148 331 Y CB -0.255 38.270 38.460 0.108 0.000 0.981 331 Y HN 0.243 nan 8.280 nan 0.000 0.507 332 K N -0.195 120.280 120.400 0.125 0.000 2.365 332 K HA -0.085 4.236 4.320 0.002 0.000 0.199 332 K C 1.749 178.259 176.600 -0.149 0.000 1.045 332 K CA 1.425 57.705 56.287 -0.011 0.000 0.962 332 K CB -0.218 32.361 32.500 0.132 0.000 0.759 332 K HN 0.129 nan 8.250 nan 0.000 0.469 333 K N 0.336 120.619 120.400 -0.195 0.000 2.555 333 K HA -0.007 4.314 4.320 0.002 0.000 0.193 333 K C 0.989 177.154 176.600 -0.725 0.000 1.032 333 K CA 0.622 56.647 56.287 -0.437 0.000 1.004 333 K CB -0.169 32.052 32.500 -0.464 0.000 0.804 333 K HN 0.562 nan 8.250 nan 0.000 0.496 334 G N 1.724 110.130 108.800 -0.656 0.000 2.382 334 G HA2 -0.332 3.629 3.960 0.002 0.000 0.259 334 G HA3 -0.332 3.629 3.960 0.002 0.000 0.259 334 G C 0.043 173.921 174.900 -1.703 0.000 1.009 334 G CA 1.517 45.983 45.100 -1.057 0.000 0.625 334 G HN 0.659 nan 8.290 nan 0.000 0.541 335 H N -1.643 116.758 119.070 -1.116 0.000 2.985 335 H HA 0.725 5.282 4.556 0.002 0.000 0.360 335 H C 0.456 175.500 175.328 -0.474 0.000 1.221 335 H CA -0.400 55.049 56.048 -0.998 0.000 1.121 335 H CB 0.889 30.343 29.762 -0.514 0.000 1.854 335 H HN 0.623 nan 8.280 nan 0.000 0.551 336 G N -0.491 108.332 108.800 0.039 0.000 2.588 336 G HA2 0.085 4.046 3.960 0.002 0.000 0.281 336 G HA3 0.085 4.046 3.960 0.002 0.000 0.281 336 G C 0.232 175.255 174.900 0.204 0.000 1.236 336 G CA -0.306 44.932 45.100 0.229 0.000 0.969 336 G HN 0.904 nan 8.290 nan 0.000 0.504 337 N N -1.263 117.528 118.700 0.151 0.000 2.333 337 N HA 0.011 4.752 4.740 0.002 0.000 0.183 337 N C 2.135 177.682 175.510 0.061 0.000 1.030 337 N CA 0.087 53.197 53.050 0.099 0.000 0.867 337 N CB 0.239 38.777 38.487 0.085 0.000 1.027 337 N HN 0.396 nan 8.380 nan 0.000 0.435 338 R N 0.056 120.599 120.500 0.072 0.000 2.225 338 R HA 0.229 4.570 4.340 0.002 0.000 0.194 338 R C 1.136 177.470 176.300 0.057 0.000 0.957 338 R CA 0.233 56.365 56.100 0.054 0.000 1.042 338 R CB 0.243 30.578 30.300 0.059 0.000 1.004 338 R HN 0.115 nan 8.270 nan 0.000 0.509 339 G N 0.824 109.677 108.800 0.089 0.000 2.661 339 G HA2 -0.044 3.917 3.960 0.002 0.000 0.272 339 G HA3 -0.044 3.917 3.960 0.002 0.000 0.272 339 G C -0.074 174.863 174.900 0.062 0.000 1.296 339 G CA -0.106 45.055 45.100 0.101 0.000 0.998 339 G HN 0.193 nan 8.290 nan 0.000 0.553 340 K N -0.862 119.579 120.400 0.067 0.000 2.932 340 K HA 0.261 4.582 4.320 0.002 0.000 0.194 340 K C -1.062 175.557 176.600 0.032 0.000 1.132 340 K CA -0.248 56.052 56.287 0.022 0.000 1.071 340 K CB 0.541 33.048 32.500 0.012 0.000 0.727 340 K HN 0.100 nan 8.250 nan 0.000 0.441 341 L N 0.598 121.870 121.223 0.082 0.000 2.323 341 L HA 0.557 4.898 4.340 0.002 0.000 0.265 341 L C -0.235 176.643 176.870 0.014 0.000 1.012 341 L CA -0.674 54.231 54.840 0.108 0.000 0.820 341 L CB 1.492 43.687 42.059 0.226 0.000 1.334 341 L HN -0.030 nan 8.230 nan 0.000 0.427 342 R N 0.608 121.106 120.500 -0.004 0.000 2.740 342 R HA 0.754 5.094 4.340 0.002 0.000 0.282 342 R C -1.792 174.498 176.300 -0.016 0.000 0.969 342 R CA -0.695 55.285 56.100 -0.200 0.000 0.918 342 R CB 2.263 32.475 30.300 -0.147 0.000 1.175 342 R HN 0.730 nan 8.270 nan 0.000 0.464 343 W N 0.838 122.112 121.300 -0.043 0.000 3.296 343 W HA 0.498 5.159 4.660 0.002 0.000 0.314 343 W C -1.546 174.905 176.519 -0.115 0.000 1.238 343 W CA -1.046 56.258 57.345 -0.069 0.000 1.193 343 W CB 0.320 29.743 29.460 -0.062 0.000 1.383 343 W HN 0.326 nan 8.180 nan 0.000 0.545 344 I N 4.962 125.608 120.570 0.125 0.000 2.347 344 I HA 0.145 4.316 4.170 0.002 0.000 0.294 344 I C -1.472 174.700 176.117 0.090 0.000 1.090 344 I CA -1.749 59.572 61.300 0.035 0.000 1.314 344 I CB 0.442 38.461 38.000 0.032 0.000 1.423 344 I HN 0.047 nan 8.210 nan 0.000 0.503 345 P HA -0.098 nan 4.420 nan 0.000 0.260 345 P C -0.454 176.848 177.300 0.003 0.000 1.185 345 P CA 0.143 63.151 63.100 -0.154 0.000 0.763 345 P CB 0.656 32.207 31.700 -0.248 0.000 0.776 346 D N 2.987 123.472 120.400 0.142 0.000 2.348 346 D HA 0.027 4.668 4.640 0.002 0.000 0.253 346 D C 0.786 177.193 176.300 0.177 0.000 1.161 346 D CA 0.063 54.168 54.000 0.175 0.000 0.876 346 D CB 0.843 41.768 40.800 0.209 0.000 1.160 346 D HN 0.233 nan 8.370 nan 0.000 0.459 347 T N 2.077 116.693 114.554 0.102 0.000 2.962 347 T HA -0.108 4.243 4.350 0.002 0.000 0.270 347 T C 1.889 176.633 174.700 0.073 0.000 1.088 347 T CA 0.572 62.721 62.100 0.081 0.000 1.127 347 T CB 0.138 69.035 68.868 0.047 0.000 0.883 347 T HN 0.267 nan 8.240 nan 0.000 0.493 348 S N 0.586 116.329 115.700 0.071 0.000 2.387 348 S HA -0.009 4.461 4.470 0.002 0.000 0.226 348 S C 1.945 176.574 174.600 0.049 0.000 1.026 348 S CA 0.491 58.720 58.200 0.048 0.000 0.972 348 S CB -0.209 63.013 63.200 0.037 0.000 0.814 348 S HN 0.300 nan 8.310 nan 0.000 0.477 349 I N 1.326 121.941 120.570 0.076 0.000 2.252 349 I HA -0.058 4.113 4.170 0.002 0.000 0.245 349 I C 2.280 178.437 176.117 0.066 0.000 1.102 349 I CA 0.962 62.281 61.300 0.031 0.000 1.385 349 I CB -1.651 36.336 38.000 -0.023 0.000 1.064 349 I HN 0.145 nan 8.210 nan 0.000 0.414 350 V N 1.051 121.067 119.914 0.170 0.000 2.490 350 V HA -0.228 3.892 4.120 0.002 0.000 0.250 350 V C 2.512 178.637 176.094 0.051 0.000 1.061 350 V CA 1.817 64.208 62.300 0.151 0.000 1.064 350 V CB -0.683 31.229 31.823 0.150 0.000 0.670 350 V HN 0.489 nan 8.190 nan 0.000 0.461 351 E N 0.077 120.298 120.200 0.035 0.000 2.299 351 E HA -0.065 4.286 4.350 0.002 0.000 0.193 351 E C 2.108 178.726 176.600 0.030 0.000 0.998 351 E CA 0.977 57.387 56.400 0.016 0.000 0.851 351 E CB 0.136 29.843 29.700 0.012 0.000 0.795 351 E HN 0.567 nan 8.360 nan 0.000 0.492 352 A N 0.879 123.714 122.820 0.026 0.000 1.935 352 A HA 0.048 4.369 4.320 0.002 0.000 0.214 352 A C 2.163 179.763 177.584 0.026 0.000 1.178 352 A CA 0.236 52.286 52.037 0.021 0.000 0.640 352 A CB -0.309 18.691 19.000 -0.000 0.000 0.825 352 A HN 0.220 nan 8.150 nan 0.000 0.447 353 L N -0.102 121.131 121.223 0.016 0.000 2.005 353 L HA -0.174 4.167 4.340 0.002 0.000 0.207 353 L C 2.433 179.340 176.870 0.061 0.000 1.072 353 L CA 1.906 56.760 54.840 0.024 0.000 0.744 353 L CB -0.629 41.436 42.059 0.010 0.000 0.895 353 L HN 0.581 nan 8.230 nan 0.000 0.433 354 D N -0.422 120.006 120.400 0.047 0.000 2.265 354 D HA -0.242 4.399 4.640 0.002 0.000 0.208 354 D C 1.702 178.082 176.300 0.134 0.000 0.977 354 D CA 1.498 55.523 54.000 0.042 0.000 0.871 354 D CB -0.086 40.716 40.800 0.003 0.000 0.925 354 D HN 0.299 nan 8.370 nan 0.000 0.485 355 N N -1.298 117.484 118.700 0.136 0.000 2.336 355 N HA 0.066 4.807 4.740 0.002 0.000 0.177 355 N C 1.780 177.401 175.510 0.185 0.000 1.018 355 N CA 0.658 53.824 53.050 0.193 0.000 0.878 355 N CB -0.028 38.528 38.487 0.115 0.000 0.997 355 N HN 0.195 nan 8.380 nan 0.000 0.433 356 A N 0.420 123.307 122.820 0.112 0.000 1.972 356 A HA -0.156 4.165 4.320 0.002 0.000 0.219 356 A C 1.857 179.473 177.584 0.054 0.000 1.169 356 A CA 0.854 52.933 52.037 0.070 0.000 0.635 356 A CB -0.985 18.037 19.000 0.036 0.000 0.810 356 A HN 0.522 nan 8.150 nan 0.000 0.446 357 F N -0.274 119.616 119.950 -0.101 0.000 2.091 357 F HA -0.273 4.255 4.527 0.002 0.000 0.299 357 F C 1.949 177.649 175.800 -0.167 0.000 1.103 357 F CA 2.049 59.919 58.000 -0.217 0.000 1.228 357 F CB -0.384 38.383 39.000 -0.388 0.000 0.984 357 F HN 0.334 nan 8.300 nan 0.000 0.477 358 Y N 0.210 120.628 120.300 0.196 0.000 2.457 358 Y HA -0.011 4.540 4.550 0.001 0.000 0.292 358 Y C 2.101 178.041 175.900 0.066 0.000 1.125 358 Y CA 1.010 59.188 58.100 0.132 0.000 1.254 358 Y CB -0.590 37.954 38.460 0.140 0.000 1.012 358 Y HN 0.060 nan 8.280 nan 0.000 0.555 359 K N -0.437 120.043 120.400 0.134 0.000 2.361 359 K HA 0.000 4.321 4.320 0.002 0.000 0.196 359 K C 1.840 178.424 176.600 -0.027 0.000 1.039 359 K CA 0.951 57.275 56.287 0.062 0.000 1.001 359 K CB 0.041 32.570 32.500 0.048 0.000 0.795 359 K HN 0.243 nan 8.250 nan 0.000 0.495 360 S N 0.470 116.081 115.700 -0.149 0.000 2.489 360 S HA 0.021 4.492 4.470 0.002 0.000 0.228 360 S C 0.569 174.940 174.600 -0.381 0.000 0.995 360 S CA 0.176 58.200 58.200 -0.294 0.000 0.934 360 S CB -0.308 62.629 63.200 -0.438 0.000 0.771 360 S HN 0.016 nan 8.310 nan 0.000 0.522 361 F N 2.241 122.018 119.950 -0.288 0.000 2.382 361 F HA 0.384 4.912 4.527 0.001 0.000 0.331 361 F C 0.835 176.542 175.800 -0.155 0.000 1.121 361 F CA -1.024 56.819 58.000 -0.261 0.000 1.183 361 F CB 0.578 39.415 39.000 -0.271 0.000 1.207 361 F HN -0.220 nan 8.300 nan 0.000 0.555 362 K N 3.450 123.890 120.400 0.066 0.000 2.351 362 K HA 0.197 4.518 4.320 0.002 0.000 0.287 362 K C -0.667 175.953 176.600 0.033 0.000 1.068 362 K CA -0.012 56.286 56.287 0.019 0.000 0.998 362 K CB -0.005 32.488 32.500 -0.011 0.000 0.968 362 K HN 0.410 nan 8.250 nan 0.000 0.464 363 L N 3.518 124.756 121.223 0.025 0.000 2.417 363 L HA 0.312 4.653 4.340 0.002 0.000 0.268 363 L C 0.347 177.216 176.870 -0.001 0.000 1.158 363 L CA -0.654 54.193 54.840 0.011 0.000 0.819 363 L CB 0.428 42.495 42.059 0.014 0.000 1.112 363 L HN 0.341 nan 8.230 nan 0.000 0.458 364 V N -1.695 118.212 119.914 -0.011 0.000 3.102 364 V HA 0.515 4.636 4.120 0.002 0.000 0.312 364 V C -0.410 175.680 176.094 -0.006 0.000 1.135 364 V CA -1.104 61.193 62.300 -0.005 0.000 1.022 364 V CB 1.999 33.822 31.823 0.000 0.000 1.056 364 V HN 0.649 nan 8.190 nan 0.000 0.436 365 E N 3.097 123.299 120.200 0.004 0.000 2.360 365 E HA 0.305 4.656 4.350 0.002 0.000 0.269 365 E C -2.402 174.207 176.600 0.014 0.000 1.022 365 E CA -1.379 55.026 56.400 0.007 0.000 0.887 365 E CB 0.837 30.545 29.700 0.012 0.000 0.990 365 E HN 0.686 nan 8.360 nan 0.000 0.426 366 P HA -0.026 nan 4.420 nan 0.000 0.272 366 P C 0.560 177.899 177.300 0.065 0.000 1.223 366 P CA 0.118 63.235 63.100 0.028 0.000 0.784 366 P CB 0.721 32.432 31.700 0.019 0.000 0.923 367 T N -2.831 111.796 114.554 0.122 0.000 3.023 367 T HA 0.258 4.609 4.350 0.002 0.000 0.249 367 T C 1.388 176.167 174.700 0.132 0.000 1.050 367 T CA 0.867 63.047 62.100 0.133 0.000 1.088 367 T CB -0.693 68.287 68.868 0.186 0.000 0.946 367 T HN 0.635 nan 8.240 nan 0.000 0.480 368 G N 1.267 110.176 108.800 0.181 0.000 2.195 368 G HA2 -0.233 3.728 3.960 0.002 0.000 0.246 368 G HA3 -0.233 3.728 3.960 0.002 0.000 0.246 368 G C 0.180 175.181 174.900 0.168 0.000 0.984 368 G CA 0.178 45.369 45.100 0.152 0.000 0.633 368 G HN 0.657 nan 8.290 nan 0.000 0.525 369 K N 0.388 120.899 120.400 0.186 0.000 2.188 369 K HA 0.509 4.830 4.320 0.002 0.000 0.246 369 K C 1.013 177.629 176.600 0.027 0.000 1.026 369 K CA -0.019 56.256 56.287 -0.021 0.000 0.871 369 K CB 0.098 32.393 32.500 -0.341 0.000 1.042 369 K HN 0.417 nan 8.250 nan 0.000 0.509 370 R N 0.912 121.340 120.500 -0.120 0.000 2.215 370 R HA 0.314 4.655 4.340 0.002 0.000 0.336 370 R C -0.741 175.530 176.300 -0.049 0.000 0.996 370 R CA -0.281 55.844 56.100 0.040 0.000 0.847 370 R CB 0.339 30.677 30.300 0.063 0.000 1.127 370 R HN 0.259 nan 8.270 nan 0.000 0.465 371 F N 2.691 122.736 119.950 0.159 0.000 2.480 371 F HA 0.365 4.893 4.527 0.001 0.000 0.329 371 F C 0.033 175.966 175.800 0.222 0.000 1.091 371 F CA -1.087 57.028 58.000 0.191 0.000 0.972 371 F CB 1.372 40.466 39.000 0.157 0.000 1.150 371 F HN 0.153 nan 8.300 nan 0.000 0.467 372 L N 5.478 126.959 121.223 0.429 0.000 2.319 372 L HA 0.532 4.873 4.340 0.002 0.000 0.281 372 L C -1.444 175.568 176.870 0.236 0.000 1.005 372 L CA -0.488 54.510 54.840 0.262 0.000 0.828 372 L CB 1.060 43.127 42.059 0.014 0.000 1.227 372 L HN 0.571 nan 8.230 nan 0.000 0.415 373 L N 5.497 126.863 121.223 0.238 0.000 2.276 373 L HA 0.606 4.947 4.340 0.002 0.000 0.286 373 L C 0.176 177.190 176.870 0.240 0.000 1.024 373 L CA -0.441 54.571 54.840 0.286 0.000 0.826 373 L CB 1.531 43.768 42.059 0.297 0.000 1.211 373 L HN 0.703 nan 8.230 nan 0.000 0.422 374 A N 5.543 128.531 122.820 0.281 0.000 2.287 374 A HA 0.734 5.055 4.320 0.002 0.000 0.317 374 A C -0.433 177.431 177.584 0.467 0.000 1.220 374 A CA -0.433 51.793 52.037 0.315 0.000 0.835 374 A CB 0.560 19.698 19.000 0.231 0.000 1.180 374 A HN 0.700 nan 8.150 nan 0.000 0.500 375 I N 2.598 123.338 120.570 0.283 0.000 2.304 375 I HA 0.138 4.309 4.170 0.002 0.000 0.291 375 I C -0.189 175.776 176.117 -0.254 0.000 1.018 375 I CA -0.549 60.817 61.300 0.110 0.000 1.260 375 I CB 1.302 39.296 38.000 -0.010 0.000 1.390 375 I HN 0.600 nan 8.210 nan 0.000 0.475 376 D N 7.027 127.201 120.400 -0.375 0.000 2.346 376 D HA 0.058 4.699 4.640 0.002 0.000 0.260 376 D C 0.595 176.620 176.300 -0.458 0.000 1.252 376 D CA -0.002 53.490 54.000 -0.846 0.000 0.895 376 D CB 1.292 41.852 40.800 -0.401 0.000 1.097 376 D HN 0.369 nan 8.370 nan 0.000 0.489 377 V N 1.600 121.227 119.914 -0.477 0.000 3.121 377 V HA 0.196 4.316 4.120 0.002 0.000 0.344 377 V C 0.831 176.797 176.094 -0.213 0.000 1.390 377 V CA -0.408 61.736 62.300 -0.260 0.000 1.177 377 V CB -0.865 30.844 31.823 -0.190 0.000 1.163 377 V HN 0.443 nan 8.190 nan 0.000 0.484 378 S N 0.624 116.183 115.700 -0.235 0.000 2.596 378 S HA 0.614 5.085 4.470 0.002 0.000 0.260 378 S C 1.728 176.204 174.600 -0.206 0.000 1.336 378 S CA 0.230 58.328 58.200 -0.170 0.000 0.993 378 S CB 1.447 64.573 63.200 -0.123 0.000 0.923 378 S HN 1.004 nan 8.310 nan 0.000 0.567 379 A N 1.932 124.627 122.820 -0.208 0.000 1.915 379 A HA -0.183 4.138 4.320 0.002 0.000 0.220 379 A C 2.509 179.714 177.584 -0.631 0.000 1.198 379 A CA 2.724 54.578 52.037 -0.305 0.000 0.647 379 A CB -1.996 16.873 19.000 -0.218 0.000 0.825 379 A HN 1.442 nan 8.150 nan 0.000 0.456 380 S N -0.735 114.467 115.700 -0.829 0.000 2.383 380 S HA -0.159 4.312 4.470 0.002 0.000 0.229 380 S C 1.606 175.886 174.600 -0.534 0.000 1.030 380 S CA 1.656 59.143 58.200 -1.188 0.000 1.002 380 S CB -0.526 62.350 63.200 -0.540 0.000 0.829 380 S HN 0.401 nan 8.310 nan 0.000 0.467 381 M N 1.846 121.261 119.600 -0.308 0.000 2.748 381 M HA 0.123 4.604 4.480 0.002 0.000 0.241 381 M C 1.199 177.409 176.300 -0.150 0.000 1.080 381 M CA 0.380 55.575 55.300 -0.175 0.000 1.068 381 M CB -1.852 30.662 32.600 -0.144 0.000 1.536 381 M HN 0.428 nan 8.290 nan 0.000 0.540 382 N N 0.622 119.201 118.700 -0.202 0.000 2.446 382 N HA -0.040 4.701 4.740 0.002 0.000 0.179 382 N C 0.368 175.846 175.510 -0.052 0.000 1.054 382 N CA -0.082 52.897 53.050 -0.118 0.000 0.905 382 N CB 0.317 38.728 38.487 -0.125 0.000 0.973 382 N HN 0.491 nan 8.380 nan 0.000 0.448 383 Q N 0.719 120.490 119.800 -0.049 0.000 2.304 383 Q HA -0.027 4.314 4.340 0.002 0.000 0.301 383 Q C -0.521 175.485 176.000 0.009 0.000 1.063 383 Q CA 0.309 56.126 55.803 0.024 0.000 0.947 383 Q CB 0.525 29.285 28.738 0.037 0.000 1.201 383 Q HN 0.086 nan 8.270 nan 0.000 0.389 384 R N 1.407 121.923 120.500 0.027 0.000 2.441 384 R HA 0.295 4.636 4.340 0.002 0.000 0.284 384 R C -0.582 175.740 176.300 0.036 0.000 1.070 384 R CA -0.231 55.890 56.100 0.034 0.000 1.047 384 R CB 1.124 31.450 30.300 0.043 0.000 1.016 384 R HN 0.585 nan 8.270 nan 0.000 0.477 385 V N 3.337 123.287 119.914 0.060 0.000 2.539 385 V HA 0.209 4.330 4.120 0.002 0.000 0.292 385 V C 1.030 177.185 176.094 0.101 0.000 1.045 385 V CA -0.971 61.374 62.300 0.075 0.000 0.945 385 V CB 1.254 33.145 31.823 0.112 0.000 0.993 385 V HN 0.770 nan 8.190 nan 0.000 0.464 386 L N 2.496 123.742 121.223 0.039 0.000 3.905 386 L HA -0.282 4.059 4.340 0.002 0.000 0.437 386 L C 1.472 178.377 176.870 0.059 0.000 1.152 386 L CA 0.760 55.572 54.840 -0.046 0.000 0.935 386 L CB -2.040 39.791 42.059 -0.380 0.000 1.841 386 L HN 1.413 nan 8.230 nan 0.000 0.998 387 G N -0.091 108.752 108.800 0.072 0.000 2.258 387 G HA2 -0.359 3.602 3.960 0.002 0.000 0.274 387 G HA3 -0.359 3.602 3.960 0.002 0.000 0.274 387 G C 0.615 175.588 174.900 0.123 0.000 1.021 387 G CA 1.006 46.155 45.100 0.082 0.000 0.798 387 G HN 0.924 nan 8.290 nan 0.000 0.507 388 S N -1.356 114.445 115.700 0.168 0.000 2.677 388 S HA 0.728 5.199 4.470 0.002 0.000 0.290 388 S C 1.229 175.893 174.600 0.107 0.000 1.124 388 S CA -0.373 57.935 58.200 0.180 0.000 1.017 388 S CB 1.300 64.678 63.200 0.297 0.000 1.215 388 S HN 0.306 nan 8.310 nan 0.000 0.524 389 I N 0.192 120.806 120.570 0.074 0.000 3.956 389 I HA 0.271 4.442 4.170 0.002 0.000 0.333 389 I C -0.477 175.659 176.117 0.033 0.000 1.302 389 I CA 0.134 61.462 61.300 0.046 0.000 1.122 389 I CB -0.128 37.892 38.000 0.034 0.000 1.013 389 I HN 0.297 nan 8.210 nan 0.000 0.405 390 L N 1.514 122.765 121.223 0.047 0.000 2.343 390 L HA 0.308 4.649 4.340 0.002 0.000 0.275 390 L C -0.087 176.813 176.870 0.051 0.000 1.056 390 L CA -0.652 54.211 54.840 0.039 0.000 0.804 390 L CB 0.916 42.999 42.059 0.040 0.000 1.203 390 L HN 0.215 nan 8.230 nan 0.000 0.440 391 N N 1.266 119.984 118.700 0.030 0.000 2.518 391 N HA 0.434 5.175 4.740 0.002 0.000 0.284 391 N C 0.433 175.958 175.510 0.024 0.000 1.230 391 N CA -0.323 52.737 53.050 0.017 0.000 0.941 391 N CB 1.087 39.568 38.487 -0.009 0.000 1.219 391 N HN 0.548 nan 8.380 nan 0.000 0.560 392 A N -0.021 122.799 122.820 -0.000 0.000 1.972 392 A HA -0.155 4.166 4.320 0.002 0.000 0.219 392 A C 2.186 179.785 177.584 0.026 0.000 1.169 392 A CA 1.900 53.944 52.037 0.012 0.000 0.635 392 A CB -1.287 17.691 19.000 -0.035 0.000 0.810 392 A HN 0.712 nan 8.150 nan 0.000 0.446 393 S N -0.569 115.121 115.700 -0.016 0.000 2.359 393 S HA -0.170 4.301 4.470 0.002 0.000 0.222 393 S C 1.956 176.549 174.600 -0.012 0.000 1.038 393 S CA 1.870 60.049 58.200 -0.034 0.000 1.051 393 S CB -0.545 62.618 63.200 -0.062 0.000 0.944 393 S HN 0.364 nan 8.310 nan 0.000 0.433 394 V N 1.269 121.185 119.914 0.003 0.000 2.287 394 V HA -0.143 3.978 4.120 0.002 0.000 0.248 394 V C 2.438 178.573 176.094 0.070 0.000 1.053 394 V CA 1.903 64.211 62.300 0.013 0.000 1.027 394 V CB -0.877 30.953 31.823 0.011 0.000 0.646 394 V HN 0.402 nan 8.190 nan 0.000 0.447 395 V N 0.240 120.244 119.914 0.150 0.000 2.343 395 V HA -0.278 3.843 4.120 0.002 0.000 0.247 395 V C 2.734 178.996 176.094 0.280 0.000 1.051 395 V CA 2.124 64.630 62.300 0.344 0.000 1.036 395 V CB -1.091 30.957 31.823 0.374 0.000 0.654 395 V HN 0.572 nan 8.190 nan 0.000 0.451 396 A N -0.196 122.709 122.820 0.142 0.000 1.902 396 A HA -0.143 4.178 4.320 0.002 0.000 0.217 396 A C 2.414 179.798 177.584 -0.334 0.000 1.181 396 A CA 2.149 54.164 52.037 -0.036 0.000 0.623 396 A CB -0.762 18.279 19.000 0.068 0.000 0.818 396 A HN 0.588 nan 8.150 nan 0.000 0.443 397 A N -0.175 122.551 122.820 -0.157 0.000 1.902 397 A HA 0.170 4.491 4.320 0.002 0.000 0.217 397 A C 2.512 180.009 177.584 -0.145 0.000 1.181 397 A CA 2.069 54.005 52.037 -0.170 0.000 0.623 397 A CB -1.016 17.930 19.000 -0.090 0.000 0.818 397 A HN 1.049 nan 8.150 nan 0.000 0.443 398 A N -0.835 121.959 122.820 -0.042 0.000 1.877 398 A HA -0.141 4.180 4.320 0.002 0.000 0.216 398 A C 2.171 179.804 177.584 0.081 0.000 1.186 398 A CA 2.008 54.068 52.037 0.038 0.000 0.620 398 A CB -0.504 18.573 19.000 0.129 0.000 0.822 398 A HN 0.412 nan 8.150 nan 0.000 0.443 399 M N -0.788 118.788 119.600 -0.040 0.000 2.149 399 M HA -0.162 4.319 4.480 0.002 0.000 0.261 399 M C 2.454 178.575 176.300 -0.298 0.000 1.064 399 M CA 1.292 56.489 55.300 -0.171 0.000 1.102 399 M CB -1.819 30.742 32.600 -0.064 0.000 1.369 399 M HN 0.685 nan 8.290 nan 0.000 0.408 400 C N 0.607 119.573 119.300 -0.557 0.000 2.432 400 C HA -0.165 4.296 4.460 0.002 0.000 0.277 400 C C 2.878 177.797 174.990 -0.118 0.000 1.249 400 C CA 0.792 59.575 59.018 -0.391 0.000 1.725 400 C CB -0.645 26.845 27.740 -0.416 0.000 2.028 400 C HN 0.475 nan 8.230 nan 0.000 0.477 401 M N 0.092 119.661 119.600 -0.052 0.000 2.108 401 M HA -0.119 4.362 4.480 0.002 0.000 0.261 401 M C 2.132 178.456 176.300 0.040 0.000 1.066 401 M CA 1.462 56.782 55.300 0.035 0.000 1.107 401 M CB -1.530 31.176 32.600 0.177 0.000 1.356 401 M HN 0.488 nan 8.290 nan 0.000 0.406 402 L N 0.208 121.502 121.223 0.119 0.000 1.989 402 L HA -0.147 4.194 4.340 0.002 0.000 0.211 402 L C 2.333 179.115 176.870 -0.146 0.000 1.071 402 L CA 1.656 56.493 54.840 -0.005 0.000 0.749 402 L CB -0.855 41.002 42.059 -0.337 0.000 0.890 402 L HN 0.022 nan 8.230 nan 0.000 0.431 403 V N -0.014 119.818 119.914 -0.136 0.000 2.490 403 V HA -0.261 3.860 4.120 0.002 0.000 0.250 403 V C 2.696 178.671 176.094 -0.198 0.000 1.061 403 V CA 1.549 63.750 62.300 -0.165 0.000 1.064 403 V CB -1.033 30.751 31.823 -0.065 0.000 0.670 403 V HN 0.636 nan 8.190 nan 0.000 0.461 404 A N -0.054 122.689 122.820 -0.128 0.000 2.014 404 A HA -0.096 4.225 4.320 0.002 0.000 0.218 404 A C 2.189 179.692 177.584 -0.134 0.000 1.163 404 A CA 0.893 52.862 52.037 -0.112 0.000 0.652 404 A CB -0.263 18.695 19.000 -0.070 0.000 0.808 404 A HN 0.546 nan 8.150 nan 0.000 0.449 405 R N -0.856 119.538 120.500 -0.176 0.000 2.317 405 R HA 0.094 4.435 4.340 0.002 0.000 0.208 405 R C 0.934 177.135 176.300 -0.165 0.000 0.914 405 R CA 1.027 57.007 56.100 -0.200 0.000 1.060 405 R CB -0.146 29.949 30.300 -0.341 0.000 1.015 405 R HN 0.406 nan 8.270 nan 0.000 0.498 406 T N 0.436 114.893 114.554 -0.162 0.000 3.046 406 T HA 0.055 4.406 4.350 0.002 0.000 0.242 406 T C 0.433 175.060 174.700 -0.123 0.000 1.018 406 T CA 0.530 62.548 62.100 -0.137 0.000 1.131 406 T CB 0.392 69.168 68.868 -0.153 0.000 0.904 406 T HN 0.054 nan 8.240 nan 0.000 0.459 407 E N 2.112 122.202 120.200 -0.182 0.000 2.070 407 E HA 0.324 4.675 4.350 0.002 0.000 0.261 407 E C 0.134 176.705 176.600 -0.048 0.000 0.926 407 E CA -0.251 56.066 56.400 -0.137 0.000 0.760 407 E CB 1.609 31.040 29.700 -0.448 0.000 1.133 407 E HN 0.052 nan 8.360 nan 0.000 0.420 408 K N 0.750 121.150 120.400 -0.000 0.000 2.103 408 K HA -0.159 4.162 4.320 0.002 0.000 0.207 408 K C 0.543 177.184 176.600 0.068 0.000 1.048 408 K CA 0.932 57.229 56.287 0.017 0.000 0.930 408 K CB -0.074 32.435 32.500 0.016 0.000 0.716 408 K HN 0.281 nan 8.250 nan 0.000 0.444 409 D N 0.843 121.318 120.400 0.125 0.000 2.545 409 D HA 0.061 4.702 4.640 0.002 0.000 0.227 409 D C -1.229 175.224 176.300 0.254 0.000 1.150 409 D CA -0.113 53.992 54.000 0.175 0.000 1.046 409 D CB -0.123 40.786 40.800 0.181 0.000 1.098 409 D HN 0.107 nan 8.370 nan 0.000 0.502 410 S N 2.114 117.934 115.700 0.200 0.000 2.603 410 S HA 0.247 4.718 4.470 0.002 0.000 0.274 410 S C -1.121 173.602 174.600 0.206 0.000 1.168 410 S CA -1.114 57.230 58.200 0.241 0.000 0.963 410 S CB 1.356 64.651 63.200 0.158 0.000 1.078 410 S HN 0.360 nan 8.310 nan 0.000 0.477 411 H N 3.814 122.979 119.070 0.158 0.000 2.476 411 H HA 0.536 5.093 4.556 0.002 0.000 0.328 411 H C -0.910 174.462 175.328 0.074 0.000 1.073 411 H CA -0.608 55.510 56.048 0.117 0.000 1.229 411 H CB 1.064 30.927 29.762 0.169 0.000 1.432 411 H HN 0.702 nan 8.280 nan 0.000 0.477 412 M N 5.094 124.688 119.600 -0.010 0.000 2.318 412 M HA 0.354 4.835 4.480 0.002 0.000 0.347 412 M C -0.354 175.962 176.300 0.025 0.000 1.175 412 M CA -0.975 54.344 55.300 0.032 0.000 1.075 412 M CB 1.827 34.402 32.600 -0.042 0.000 1.614 412 M HN 0.393 nan 8.290 nan 0.000 0.456 413 V N -0.495 119.432 119.914 0.021 0.000 3.087 413 V HA 1.026 5.147 4.120 0.002 0.000 0.306 413 V C -1.165 174.936 176.094 0.011 0.000 1.187 413 V CA -0.924 61.334 62.300 -0.070 0.000 0.999 413 V CB 1.587 33.237 31.823 -0.288 0.000 1.049 413 V HN 0.976 nan 8.190 nan 0.000 0.431 414 A N 3.276 126.090 122.820 -0.011 0.000 2.356 414 A HA 1.090 5.411 4.320 0.002 0.000 0.323 414 A C -0.904 176.739 177.584 0.098 0.000 1.119 414 A CA -0.556 51.490 52.037 0.014 0.000 0.790 414 A CB 1.550 20.519 19.000 -0.053 0.000 1.273 414 A HN 2.218 nan 8.150 nan 0.000 0.452 415 F N -0.375 119.545 119.950 -0.051 0.000 2.693 415 F HA 0.717 5.245 4.527 0.001 0.000 0.309 415 F C 0.227 176.015 175.800 -0.019 0.000 1.129 415 F CA -0.010 57.964 58.000 -0.043 0.000 0.948 415 F CB 0.918 39.893 39.000 -0.043 0.000 1.315 415 F HN 0.698 nan 8.300 nan 0.000 0.447 416 S N 0.356 116.115 115.700 0.099 0.000 3.576 416 S HA 0.254 4.725 4.470 0.002 0.000 0.179 416 S C 0.221 174.940 174.600 0.199 0.000 0.977 416 S CA 0.533 58.748 58.200 0.026 0.000 1.189 416 S CB -0.285 62.902 63.200 -0.021 0.000 1.443 416 S HN 0.781 nan 8.310 nan 0.000 0.874 417 D N 1.278 121.751 120.400 0.122 0.000 2.402 417 D HA 0.302 4.943 4.640 0.002 0.000 0.216 417 D C 0.180 176.540 176.300 0.101 0.000 1.128 417 D CA -0.221 53.846 54.000 0.112 0.000 0.833 417 D CB -0.016 40.824 40.800 0.068 0.000 0.971 417 D HN 0.797 nan 8.370 nan 0.000 0.503 418 E N -0.839 119.432 120.200 0.118 0.000 2.401 418 E HA 0.268 4.619 4.350 0.002 0.000 0.280 418 E C -1.006 175.659 176.600 0.109 0.000 1.039 418 E CA -1.114 55.343 56.400 0.095 0.000 0.814 418 E CB 0.832 30.572 29.700 0.066 0.000 1.275 418 E HN -0.244 nan 8.360 nan 0.000 0.448 419 M N 2.135 121.783 119.600 0.081 0.000 2.219 419 M HA 0.278 4.759 4.480 0.002 0.000 0.353 419 M C -0.744 175.564 176.300 0.013 0.000 1.304 419 M CA -0.293 55.026 55.300 0.032 0.000 1.115 419 M CB -0.033 32.554 32.600 -0.022 0.000 1.664 419 M HN 0.505 nan 8.290 nan 0.000 0.459 420 L N 5.870 127.089 121.223 -0.007 0.000 2.342 420 L HA 0.587 4.928 4.340 0.002 0.000 0.271 420 L C -1.841 175.003 176.870 -0.042 0.000 1.008 420 L CA -1.851 52.980 54.840 -0.015 0.000 0.818 420 L CB 1.421 43.472 42.059 -0.014 0.000 1.296 420 L HN 0.440 nan 8.230 nan 0.000 0.427 421 P HA -0.032 nan 4.420 nan 0.000 0.264 421 P C -0.169 177.106 177.300 -0.042 0.000 1.193 421 P CA -0.226 62.856 63.100 -0.029 0.000 0.763 421 P CB 0.532 32.227 31.700 -0.008 0.000 0.810 422 C N 7.547 126.814 119.300 -0.055 0.000 2.657 422 C HA 0.103 4.564 4.460 0.002 0.000 0.404 422 C C 0.041 175.001 174.990 -0.051 0.000 1.369 422 C CA -1.237 57.744 59.018 -0.061 0.000 1.665 422 C CB -0.883 26.808 27.740 -0.081 0.000 2.453 422 C HN 0.539 nan 8.230 nan 0.000 0.599 423 P HA -0.012 nan 4.420 nan 0.000 0.226 423 P C 0.213 177.490 177.300 -0.038 0.000 1.153 423 P CA 1.149 64.226 63.100 -0.038 0.000 0.777 423 P CB -0.050 31.627 31.700 -0.038 0.000 0.794 424 I N -2.508 118.035 120.570 -0.046 0.000 2.910 424 I HA 0.667 4.838 4.170 0.002 0.000 0.310 424 I C -0.505 175.579 176.117 -0.055 0.000 1.043 424 I CA -1.082 60.192 61.300 -0.044 0.000 1.053 424 I CB 2.322 40.296 38.000 -0.043 0.000 1.242 424 I HN -0.261 nan 8.210 nan 0.000 0.452 425 T N -0.185 114.340 114.554 -0.048 0.000 2.906 425 T HA 0.408 4.759 4.350 0.002 0.000 0.295 425 T C 0.822 175.490 174.700 -0.053 0.000 1.075 425 T CA -0.717 61.348 62.100 -0.058 0.000 1.005 425 T CB 1.719 70.558 68.868 -0.049 0.000 1.136 425 T HN 0.439 nan 8.240 nan 0.000 0.498 426 V N 1.166 121.042 119.914 -0.064 0.000 2.568 426 V HA -0.154 3.967 4.120 0.002 0.000 0.253 426 V C 1.974 178.026 176.094 -0.070 0.000 1.072 426 V CA 1.581 63.838 62.300 -0.071 0.000 1.084 426 V CB -0.983 30.795 31.823 -0.075 0.000 0.676 426 V HN 0.838 nan 8.190 nan 0.000 0.469 427 N N -0.534 118.135 118.700 -0.052 0.000 2.336 427 N HA 0.205 4.946 4.740 0.002 0.000 0.189 427 N C 0.549 176.040 175.510 -0.031 0.000 1.113 427 N CA 0.177 53.200 53.050 -0.045 0.000 0.858 427 N CB 0.151 38.617 38.487 -0.035 0.000 0.970 427 N HN 0.478 nan 8.380 nan 0.000 0.471 428 M N 0.871 120.457 119.600 -0.023 0.000 2.241 428 M HA 0.197 4.678 4.480 0.002 0.000 0.335 428 M C 0.282 176.583 176.300 0.001 0.000 1.122 428 M CA -0.122 55.171 55.300 -0.011 0.000 1.164 428 M CB 1.088 33.685 32.600 -0.006 0.000 1.459 428 M HN -0.177 nan 8.290 nan 0.000 0.461 429 L N 1.897 123.109 121.223 -0.018 0.000 2.395 429 L HA 0.099 4.440 4.340 0.002 0.000 0.269 429 L C 1.275 178.129 176.870 -0.026 0.000 1.133 429 L CA -0.347 54.472 54.840 -0.036 0.000 0.812 429 L CB 0.516 42.488 42.059 -0.144 0.000 1.125 429 L HN 0.724 nan 8.230 nan 0.000 0.452 430 L N 1.696 122.902 121.223 -0.029 0.000 2.081 430 L HA -0.281 4.060 4.340 0.002 0.000 0.212 430 L C 2.477 179.338 176.870 -0.015 0.000 1.080 430 L CA 1.912 56.699 54.840 -0.088 0.000 0.754 430 L CB -0.485 41.414 42.059 -0.266 0.000 0.893 430 L HN 0.779 nan 8.230 nan 0.000 0.433 431 H N -2.226 116.803 119.070 -0.067 0.000 2.547 431 H HA -0.077 4.480 4.556 0.002 0.000 0.272 431 H C 1.912 177.212 175.328 -0.046 0.000 0.989 431 H CA 0.803 56.817 56.048 -0.056 0.000 1.214 431 H CB 0.150 29.892 29.762 -0.034 0.000 1.389 431 H HN 0.510 nan 8.280 nan 0.000 0.577 432 E N 1.527 121.923 120.200 0.327 0.000 2.170 432 E HA -0.107 4.244 4.350 0.002 0.000 0.191 432 E C 2.322 178.960 176.600 0.063 0.000 0.981 432 E CA 0.808 57.330 56.400 0.203 0.000 0.830 432 E CB 0.329 30.104 29.700 0.124 0.000 0.775 432 E HN 0.408 nan 8.360 nan 0.000 0.470 433 V N -0.583 119.350 119.914 0.032 0.000 2.809 433 V HA -0.090 4.031 4.120 0.002 0.000 0.256 433 V C 1.896 177.976 176.094 -0.023 0.000 1.080 433 V CA 1.077 63.372 62.300 -0.009 0.000 1.102 433 V CB 0.205 32.012 31.823 -0.027 0.000 0.705 433 V HN 0.123 nan 8.190 nan 0.000 0.475 434 V N 2.013 121.918 119.914 -0.016 0.000 2.255 434 V HA -0.209 3.912 4.120 0.002 0.000 0.243 434 V C 2.783 178.853 176.094 -0.040 0.000 1.038 434 V CA 2.469 64.749 62.300 -0.033 0.000 1.008 434 V CB -0.786 31.017 31.823 -0.033 0.000 0.645 434 V HN 0.855 nan 8.190 nan 0.000 0.449 435 E N 0.311 120.482 120.200 -0.049 0.000 2.268 435 E HA -0.222 4.129 4.350 0.002 0.000 0.195 435 E C 1.991 178.565 176.600 -0.043 0.000 0.995 435 E CA 1.031 57.395 56.400 -0.059 0.000 0.836 435 E CB -0.168 29.480 29.700 -0.088 0.000 0.763 435 E HN 0.505 nan 8.360 nan 0.000 0.491 436 K N -0.086 120.295 120.400 -0.032 0.000 2.155 436 K HA -0.017 4.304 4.320 0.002 0.000 0.203 436 K C 1.977 178.554 176.600 -0.038 0.000 1.052 436 K CA 0.878 57.146 56.287 -0.031 0.000 0.948 436 K CB -0.028 32.458 32.500 -0.024 0.000 0.728 436 K HN 0.292 nan 8.250 nan 0.000 0.448 437 M N 0.642 120.217 119.600 -0.041 0.000 2.394 437 M HA -0.021 4.460 4.480 0.002 0.000 0.264 437 M C 2.101 178.372 176.300 -0.048 0.000 1.073 437 M CA 0.922 56.193 55.300 -0.048 0.000 1.111 437 M CB -0.964 31.607 32.600 -0.048 0.000 1.401 437 M HN -0.043 nan 8.290 nan 0.000 0.448 438 S N 1.463 117.137 115.700 -0.044 0.000 2.354 438 S HA -0.186 4.285 4.470 0.002 0.000 0.219 438 S C 1.260 175.836 174.600 -0.041 0.000 1.035 438 S CA 1.985 60.160 58.200 -0.042 0.000 1.037 438 S CB -0.308 62.866 63.200 -0.043 0.000 0.956 438 S HN 0.510 nan 8.310 nan 0.000 0.428 439 D N 0.622 120.999 120.400 -0.038 0.000 2.309 439 D HA -0.030 4.611 4.640 0.002 0.000 0.212 439 D C 1.570 177.848 176.300 -0.036 0.000 0.968 439 D CA 0.752 54.731 54.000 -0.034 0.000 0.882 439 D CB -0.018 40.764 40.800 -0.030 0.000 0.918 439 D HN 0.465 nan 8.370 nan 0.000 0.503 440 I N -0.466 120.079 120.570 -0.043 0.000 4.035 440 I HA 0.052 4.223 4.170 0.002 0.000 0.321 440 I C -0.197 175.883 176.117 -0.062 0.000 1.289 440 I CA 0.297 61.568 61.300 -0.048 0.000 1.236 440 I CB 0.465 38.436 38.000 -0.049 0.000 1.076 440 I HN -0.261 nan 8.210 nan 0.000 0.418 441 T N 5.909 120.421 114.554 -0.068 0.000 2.799 441 T HA 0.432 4.783 4.350 0.002 0.000 0.296 441 T C -0.104 174.544 174.700 -0.086 0.000 0.947 441 T CA 0.325 62.372 62.100 -0.089 0.000 1.141 441 T CB 0.203 69.017 68.868 -0.091 0.000 0.891 441 T HN 0.513 nan 8.240 nan 0.000 0.533 442 M N 0.970 120.512 119.600 -0.098 0.000 3.256 442 M HA 0.518 4.999 4.480 0.002 0.000 0.259 442 M C -0.338 175.918 176.300 -0.075 0.000 0.846 442 M CA -0.700 54.550 55.300 -0.083 0.000 0.822 442 M CB 0.373 32.942 32.600 -0.051 0.000 1.553 442 M HN 1.049 nan 8.290 nan 0.000 0.576 443 G N 0.931 109.701 108.800 -0.050 0.000 2.757 443 G HA2 0.056 4.017 3.960 0.002 0.000 0.638 443 G HA3 0.056 4.017 3.960 0.002 0.000 0.638 443 G C -0.831 174.058 174.900 -0.019 0.000 1.344 443 G CA -0.250 44.835 45.100 -0.025 0.000 0.855 443 G HN 1.141 nan 8.290 nan 0.000 0.537 444 S N -1.039 114.670 115.700 0.015 0.000 2.686 444 S HA 0.794 5.264 4.470 0.002 0.000 0.270 444 S C 0.385 175.015 174.600 0.051 0.000 1.194 444 S CA 0.208 58.432 58.200 0.040 0.000 0.990 444 S CB 1.395 64.626 63.200 0.052 0.000 1.029 444 S HN 1.018 nan 8.310 nan 0.000 0.560 445 T N 1.910 116.510 114.554 0.076 0.000 2.772 445 T HA 0.379 4.730 4.350 0.002 0.000 0.288 445 T C -1.099 173.687 174.700 0.143 0.000 0.994 445 T CA -0.494 61.677 62.100 0.119 0.000 0.951 445 T CB 0.827 69.762 68.868 0.110 0.000 0.933 445 T HN 0.441 nan 8.240 nan 0.000 0.447 446 D N 2.187 122.722 120.400 0.225 0.000 2.412 446 D HA 0.216 4.857 4.640 0.002 0.000 0.276 446 D C 0.533 176.902 176.300 0.115 0.000 1.196 446 D CA -0.753 53.329 54.000 0.136 0.000 0.905 446 D CB 0.086 40.939 40.800 0.089 0.000 1.081 446 D HN 0.506 nan 8.370 nan 0.000 0.502 447 C N 2.286 121.664 119.300 0.130 0.000 2.503 447 C HA 0.212 4.673 4.460 0.002 0.000 0.285 447 C C 1.994 176.896 174.990 -0.147 0.000 1.473 447 C CA 0.660 59.694 59.018 0.026 0.000 1.708 447 C CB -1.753 26.086 27.740 0.165 0.000 1.638 447 C HN 0.663 nan 8.230 nan 0.000 0.585 448 A N -0.376 122.368 122.820 -0.128 0.000 2.252 448 A HA 0.254 4.575 4.320 0.002 0.000 0.213 448 A C 1.862 179.360 177.584 -0.143 0.000 1.188 448 A CA 0.133 52.119 52.037 -0.084 0.000 0.863 448 A CB -0.202 18.794 19.000 -0.007 0.000 0.893 448 A HN 0.519 nan 8.150 nan 0.000 0.495 449 L N -0.001 121.073 121.223 -0.249 0.000 2.021 449 L HA -0.178 4.163 4.340 0.002 0.000 0.215 449 L C -0.503 176.260 176.870 -0.178 0.000 1.074 449 L CA 1.812 56.535 54.840 -0.196 0.000 0.760 449 L CB -1.712 40.218 42.059 -0.216 0.000 0.889 449 L HN 0.219 nan 8.230 nan 0.000 0.433 450 P HA -0.203 nan 4.420 nan 0.000 0.212 450 P C 1.719 178.894 177.300 -0.209 0.000 1.178 450 P CA 1.509 64.424 63.100 -0.308 0.000 0.915 450 P CB -0.007 31.419 31.700 -0.455 0.000 0.788 451 M N -1.470 118.017 119.600 -0.188 0.000 2.073 451 M HA -0.162 4.319 4.480 0.002 0.000 0.258 451 M C 2.198 178.568 176.300 0.117 0.000 1.070 451 M CA 1.923 57.239 55.300 0.027 0.000 1.103 451 M CB -1.753 30.969 32.600 0.204 0.000 1.321 451 M HN -0.142 nan 8.290 nan 0.000 0.405 452 L N -2.134 119.145 121.223 0.093 0.000 2.013 452 L HA -0.258 4.082 4.340 0.002 0.000 0.212 452 L C 2.424 179.361 176.870 0.112 0.000 1.073 452 L CA 1.671 56.575 54.840 0.107 0.000 0.753 452 L CB -0.831 41.270 42.059 0.071 0.000 0.890 452 L HN 0.534 nan 8.230 nan 0.000 0.432 453 W N 0.853 122.123 121.300 -0.050 0.000 2.355 453 W HA -0.244 4.417 4.660 0.001 0.000 0.309 453 W C 2.562 179.073 176.519 -0.014 0.000 1.206 453 W CA 1.871 59.190 57.345 -0.044 0.000 1.284 453 W CB -0.285 29.124 29.460 -0.085 0.000 1.145 453 W HN 0.123 nan 8.180 nan 0.000 0.502 454 A N 0.240 123.061 122.820 0.002 0.000 1.892 454 A HA -0.352 3.969 4.320 0.002 0.000 0.218 454 A C 2.088 179.677 177.584 0.009 0.000 1.188 454 A CA 2.244 54.208 52.037 -0.122 0.000 0.631 454 A CB -1.314 17.707 19.000 0.035 0.000 0.822 454 A HN 0.612 nan 8.150 nan 0.000 0.447 455 Q N -0.617 119.304 119.800 0.203 0.000 2.046 455 Q HA -0.183 4.158 4.340 0.002 0.000 0.200 455 Q C 2.070 178.023 176.000 -0.078 0.000 0.975 455 Q CA 1.605 57.482 55.803 0.123 0.000 0.836 455 Q CB -0.165 28.660 28.738 0.145 0.000 0.896 455 Q HN 0.601 nan 8.270 nan 0.000 0.428 456 K N -0.305 120.014 120.400 -0.135 0.000 2.147 456 K HA -0.095 4.226 4.320 0.002 0.000 0.205 456 K C 1.565 178.003 176.600 -0.269 0.000 1.049 456 K CA 1.678 57.858 56.287 -0.177 0.000 0.936 456 K CB 0.046 32.456 32.500 -0.151 0.000 0.722 456 K HN 0.364 nan 8.250 nan 0.000 0.446 457 T N -0.791 113.470 114.554 -0.488 0.000 3.163 457 T HA 0.033 4.384 4.350 0.002 0.000 0.252 457 T C 0.327 174.826 174.700 -0.336 0.000 1.056 457 T CA -0.077 61.721 62.100 -0.504 0.000 0.947 457 T CB -0.270 68.012 68.868 -0.977 0.000 1.016 457 T HN 0.204 nan 8.240 nan 0.000 0.554 458 N N 1.390 119.949 118.700 -0.236 0.000 2.710 458 N HA -0.165 4.575 4.740 0.002 0.000 0.249 458 N C -0.941 174.502 175.510 -0.112 0.000 1.059 458 N CA 0.843 53.810 53.050 -0.139 0.000 0.720 458 N CB -1.734 36.689 38.487 -0.107 0.000 0.983 458 N HN 0.449 nan 8.380 nan 0.000 0.544 459 T N 0.560 115.024 114.554 -0.150 0.000 2.780 459 T HA 0.597 4.948 4.350 0.002 0.000 0.294 459 T C 0.505 175.292 174.700 0.145 0.000 0.949 459 T CA 0.145 62.203 62.100 -0.071 0.000 1.074 459 T CB 1.162 69.882 68.868 -0.247 0.000 0.910 459 T HN 0.461 nan 8.240 nan 0.000 0.501 460 A N 2.849 125.754 122.820 0.141 0.000 2.327 460 A HA 0.827 5.148 4.320 0.002 0.000 0.283 460 A C 0.139 177.871 177.584 0.245 0.000 1.127 460 A CA -0.582 51.579 52.037 0.206 0.000 0.810 460 A CB 0.322 19.384 19.000 0.103 0.000 1.066 460 A HN 1.135 nan 8.150 nan 0.000 0.492 461 A N 1.370 124.358 122.820 0.281 0.000 2.594 461 A HA 0.599 4.920 4.320 0.002 0.000 0.296 461 A C -0.383 177.216 177.584 0.024 0.000 1.061 461 A CA -0.486 51.672 52.037 0.202 0.000 0.689 461 A CB 0.841 20.107 19.000 0.443 0.000 1.280 461 A HN 0.667 nan 8.150 nan 0.000 0.406 462 D N 0.354 120.695 120.400 -0.098 0.000 2.338 462 D HA 0.163 4.804 4.640 0.002 0.000 0.208 462 D C 0.161 176.310 176.300 -0.252 0.000 0.997 462 D CA 1.016 54.906 54.000 -0.184 0.000 0.880 462 D CB 0.598 41.269 40.800 -0.215 0.000 0.980 462 D HN 0.394 nan 8.370 nan 0.000 0.509 463 I N 0.784 121.206 120.570 -0.247 0.000 2.647 463 I HA 0.302 4.473 4.170 0.002 0.000 0.295 463 I C -0.869 175.397 176.117 0.248 0.000 1.078 463 I CA -0.662 60.571 61.300 -0.113 0.000 1.048 463 I CB 1.937 39.804 38.000 -0.220 0.000 1.239 463 I HN -0.268 nan 8.210 nan 0.000 0.421 464 F N 5.374 125.340 119.950 0.028 0.000 2.493 464 F HA 0.562 5.090 4.527 0.002 0.000 0.329 464 F C 0.136 175.972 175.800 0.060 0.000 1.126 464 F CA -1.350 56.672 58.000 0.036 0.000 0.937 464 F CB 1.775 40.754 39.000 -0.036 0.000 1.146 464 F HN 0.134 nan 8.300 nan 0.000 0.442 465 I N 4.347 125.064 120.570 0.244 0.000 2.410 465 I HA 0.381 4.552 4.170 0.002 0.000 0.286 465 I C -1.016 175.076 176.117 -0.042 0.000 1.009 465 I CA -0.816 60.505 61.300 0.034 0.000 1.111 465 I CB 1.941 39.943 38.000 0.004 0.000 1.262 465 I HN 0.095 nan 8.210 nan 0.000 0.443 466 V N 6.873 126.728 119.914 -0.098 0.000 2.357 466 V HA 0.342 4.463 4.120 0.002 0.000 0.284 466 V C -0.484 175.570 176.094 -0.067 0.000 1.018 466 V CA -0.487 61.844 62.300 0.052 0.000 0.841 466 V CB 1.194 33.098 31.823 0.136 0.000 0.991 466 V HN 0.377 nan 8.190 nan 0.000 0.437 467 F N 3.531 123.595 119.950 0.191 0.000 2.377 467 F HA 0.589 5.117 4.527 0.002 0.000 0.360 467 F C 0.681 176.553 175.800 0.120 0.000 1.147 467 F CA 0.074 58.165 58.000 0.152 0.000 1.170 467 F CB 1.244 40.322 39.000 0.130 0.000 1.339 467 F HN 0.510 nan 8.300 nan 0.000 0.552 468 T N 0.287 114.977 114.554 0.227 0.000 2.812 468 T HA 0.296 4.647 4.350 0.002 0.000 0.294 468 T C -0.025 174.760 174.700 0.141 0.000 1.159 468 T CA -0.664 61.540 62.100 0.172 0.000 1.008 468 T CB 1.349 70.353 68.868 0.226 0.000 1.289 468 T HN 0.490 nan 8.240 nan 0.000 0.514 469 D N -0.326 120.147 120.400 0.123 0.000 2.369 469 D HA 0.179 4.819 4.640 0.002 0.000 0.211 469 D C 1.064 177.473 176.300 0.181 0.000 1.077 469 D CA 0.010 54.087 54.000 0.127 0.000 0.842 469 D CB -1.013 39.858 40.800 0.118 0.000 0.947 469 D HN 0.628 nan 8.370 nan 0.000 0.509 470 C N 0.466 119.868 119.300 0.171 0.000 4.400 470 C HA -0.140 4.321 4.460 0.002 0.000 0.275 470 C C 0.435 175.477 174.990 0.086 0.000 1.391 470 C CA 0.204 59.321 59.018 0.164 0.000 1.816 470 C CB -2.224 25.646 27.740 0.215 0.000 1.404 470 C HN 0.428 nan 8.230 nan 0.000 0.754 471 E N 1.112 121.357 120.200 0.076 0.000 2.261 471 E HA 0.122 4.473 4.350 0.002 0.000 0.308 471 E C 0.646 177.227 176.600 -0.032 0.000 1.400 471 E CA 0.280 56.645 56.400 -0.059 0.000 1.542 471 E CB 0.399 30.101 29.700 0.004 0.000 1.369 471 E HN 0.657 nan 8.360 nan 0.000 0.493 472 T N 1.940 116.479 114.554 -0.025 0.000 2.918 472 T HA 0.088 4.439 4.350 0.002 0.000 0.302 472 T C 0.854 175.522 174.700 -0.053 0.000 1.045 472 T CA -0.117 61.987 62.100 0.007 0.000 1.114 472 T CB 0.271 69.151 68.868 0.020 0.000 0.965 472 T HN 0.424 nan 8.240 nan 0.000 0.540 473 N N 2.671 121.359 118.700 -0.019 0.000 2.162 473 N HA 0.073 4.814 4.740 0.002 0.000 0.232 473 N C -0.305 175.195 175.510 -0.017 0.000 1.361 473 N CA -0.241 52.788 53.050 -0.036 0.000 0.786 473 N CB -0.227 38.248 38.487 -0.019 0.000 1.290 473 N HN 0.463 nan 8.380 nan 0.000 0.505 474 V N -1.404 118.502 119.914 -0.013 0.000 2.966 474 V HA 0.577 4.698 4.120 0.002 0.000 0.317 474 V C 0.087 176.160 176.094 -0.035 0.000 1.070 474 V CA -0.736 61.559 62.300 -0.008 0.000 1.008 474 V CB 1.615 33.447 31.823 0.014 0.000 1.070 474 V HN 0.031 nan 8.190 nan 0.000 0.457 475 E N 1.981 122.165 120.200 -0.026 0.000 1.892 475 E HA 0.385 4.736 4.350 0.002 0.000 0.271 475 E C -1.031 175.549 176.600 -0.034 0.000 1.146 475 E CA 0.091 56.468 56.400 -0.037 0.000 1.096 475 E CB 0.229 29.916 29.700 -0.021 0.000 1.155 475 E HN 0.817 nan 8.360 nan 0.000 0.458 476 D N 0.272 120.638 120.400 -0.056 0.000 2.579 476 D HA 0.207 4.848 4.640 0.002 0.000 0.257 476 D C -0.620 175.637 176.300 -0.071 0.000 1.176 476 D CA -0.844 53.132 54.000 -0.039 0.000 0.914 476 D CB 1.651 42.438 40.800 -0.022 0.000 1.431 476 D HN 0.060 nan 8.370 nan 0.000 0.454 477 V N 0.094 119.991 119.914 -0.027 0.000 3.178 477 V HA 0.213 4.333 4.120 0.002 0.000 0.306 477 V C 0.410 176.490 176.094 -0.024 0.000 1.107 477 V CA -0.011 62.286 62.300 -0.004 0.000 1.195 477 V CB 0.308 32.162 31.823 0.052 0.000 0.993 477 V HN 0.513 nan 8.190 nan 0.000 0.493 478 H N 5.022 124.106 119.070 0.023 0.000 2.928 478 H HA 0.132 4.689 4.556 0.002 0.000 0.338 478 H C -1.363 174.005 175.328 0.066 0.000 1.047 478 H CA -0.496 55.569 56.048 0.029 0.000 1.435 478 H CB 1.392 31.163 29.762 0.016 0.000 1.428 478 H HN 0.597 nan 8.280 nan 0.000 0.590 479 P HA -0.195 nan 4.420 nan 0.000 0.216 479 P C 1.189 178.609 177.300 0.200 0.000 1.150 479 P CA 1.706 64.899 63.100 0.155 0.000 0.843 479 P CB 0.114 31.898 31.700 0.140 0.000 0.787 480 A N -0.306 122.678 122.820 0.272 0.000 1.933 480 A HA -0.135 4.186 4.320 0.002 0.000 0.218 480 A C 2.355 180.060 177.584 0.202 0.000 1.175 480 A CA 2.322 54.517 52.037 0.264 0.000 0.628 480 A CB -1.842 17.405 19.000 0.413 0.000 0.814 480 A HN 0.204 nan 8.150 nan 0.000 0.444 481 T N 0.120 114.798 114.554 0.207 0.000 2.821 481 T HA 0.051 4.402 4.350 0.002 0.000 0.267 481 T C 2.213 176.998 174.700 0.143 0.000 1.046 481 T CA 1.322 63.517 62.100 0.160 0.000 1.139 481 T CB -0.364 68.604 68.868 0.166 0.000 0.871 481 T HN 0.584 nan 8.240 nan 0.000 0.454 482 A N 1.226 124.136 122.820 0.150 0.000 1.933 482 A HA -0.004 4.317 4.320 0.002 0.000 0.218 482 A C 2.211 179.910 177.584 0.191 0.000 1.175 482 A CA 1.166 53.291 52.037 0.147 0.000 0.628 482 A CB -0.708 18.364 19.000 0.120 0.000 0.814 482 A HN 0.402 nan 8.150 nan 0.000 0.444 483 L N -0.205 121.128 121.223 0.183 0.000 2.027 483 L HA -0.091 4.249 4.340 0.002 0.000 0.206 483 L C 2.226 179.203 176.870 0.178 0.000 1.074 483 L CA 2.170 57.120 54.840 0.183 0.000 0.745 483 L CB -0.550 41.583 42.059 0.123 0.000 0.898 483 L HN 0.325 nan 8.230 nan 0.000 0.433 484 K N -0.775 119.703 120.400 0.130 0.000 2.009 484 K HA -0.235 4.086 4.320 0.002 0.000 0.210 484 K C 2.097 178.753 176.600 0.093 0.000 1.049 484 K CA 2.066 58.410 56.287 0.094 0.000 0.929 484 K CB -0.326 32.221 32.500 0.077 0.000 0.714 484 K HN 0.481 nan 8.250 nan 0.000 0.440 485 Q N -0.467 119.397 119.800 0.105 0.000 2.197 485 Q HA -0.233 4.107 4.340 0.002 0.000 0.207 485 Q C 1.947 177.997 176.000 0.083 0.000 0.984 485 Q CA 1.711 57.562 55.803 0.081 0.000 0.869 485 Q CB -0.208 28.583 28.738 0.088 0.000 0.906 485 Q HN 0.391 nan 8.270 nan 0.000 0.426 486 Y N 1.093 121.416 120.300 0.037 0.000 2.109 486 Y HA -0.214 4.337 4.550 0.002 0.000 0.285 486 Y C 2.230 178.125 175.900 -0.008 0.000 1.131 486 Y CA 1.585 59.706 58.100 0.035 0.000 1.121 486 Y CB -0.016 38.498 38.460 0.090 0.000 0.987 486 Y HN -0.110 nan 8.280 nan 0.000 0.495 487 R N 0.516 121.067 120.500 0.084 0.000 2.122 487 R HA -0.242 4.099 4.340 0.002 0.000 0.236 487 R C 2.214 178.444 176.300 -0.117 0.000 1.129 487 R CA 2.446 58.531 56.100 -0.025 0.000 0.925 487 R CB -0.539 29.776 30.300 0.024 0.000 0.850 487 R HN 0.494 nan 8.270 nan 0.000 0.431 488 E N 0.183 120.343 120.200 -0.067 0.000 2.070 488 E HA -0.263 4.087 4.350 0.002 0.000 0.197 488 E C 1.985 178.519 176.600 -0.111 0.000 1.004 488 E CA 1.265 57.623 56.400 -0.070 0.000 0.805 488 E CB -0.073 29.606 29.700 -0.035 0.000 0.744 488 E HN 0.031 nan 8.360 nan 0.000 0.451 489 K N 0.702 121.017 120.400 -0.141 0.000 2.002 489 K HA -0.092 4.229 4.320 0.002 0.000 0.209 489 K C 1.875 178.337 176.600 -0.229 0.000 1.048 489 K CA 1.539 57.727 56.287 -0.165 0.000 0.930 489 K CB -0.071 32.336 32.500 -0.156 0.000 0.714 489 K HN 0.056 nan 8.250 nan 0.000 0.438 490 M N -0.986 118.380 119.600 -0.391 0.000 2.506 490 M HA 0.190 4.671 4.480 0.002 0.000 0.260 490 M C 1.021 177.178 176.300 -0.238 0.000 1.104 490 M CA 1.154 56.223 55.300 -0.386 0.000 1.112 490 M CB -0.722 31.456 32.600 -0.704 0.000 1.401 490 M HN 0.436 nan 8.290 nan 0.000 0.473 491 G N 2.173 110.855 108.800 -0.197 0.000 2.176 491 G HA2 -0.240 3.721 3.960 0.002 0.000 0.252 491 G HA3 -0.240 3.721 3.960 0.002 0.000 0.252 491 G C 0.065 174.904 174.900 -0.102 0.000 1.024 491 G CA 0.054 45.081 45.100 -0.121 0.000 0.755 491 G HN 0.472 nan 8.290 nan 0.000 0.507 492 I N -0.392 120.109 120.570 -0.115 0.000 2.530 492 I HA 0.319 4.490 4.170 0.002 0.000 0.297 492 I C -1.890 174.202 176.117 -0.041 0.000 1.011 492 I CA -2.742 58.522 61.300 -0.060 0.000 1.107 492 I CB 2.394 40.386 38.000 -0.014 0.000 1.285 492 I HN -0.202 nan 8.210 nan 0.000 0.436 493 P HA 0.082 nan 4.420 nan 0.000 0.259 493 P C 0.010 177.265 177.300 -0.074 0.000 1.480 493 P CA -0.167 62.899 63.100 -0.056 0.000 0.842 493 P CB -0.129 31.530 31.700 -0.068 0.000 1.513 494 A N 0.766 123.543 122.820 -0.072 0.000 2.610 494 A HA -0.152 4.169 4.320 0.002 0.000 0.250 494 A C 0.553 178.009 177.584 -0.212 0.000 0.978 494 A CA 0.802 52.715 52.037 -0.207 0.000 0.827 494 A CB -0.350 18.453 19.000 -0.329 0.000 0.867 494 A HN 0.235 nan 8.150 nan 0.000 0.495 495 K N 0.447 120.731 120.400 -0.194 0.000 2.132 495 K HA 0.720 5.041 4.320 0.002 0.000 0.241 495 K C -0.875 175.710 176.600 -0.025 0.000 1.000 495 K CA -0.742 55.528 56.287 -0.028 0.000 0.911 495 K CB 1.303 33.867 32.500 0.107 0.000 1.093 495 K HN 0.510 nan 8.250 nan 0.000 0.460 496 L N 2.012 123.294 121.223 0.098 0.000 2.404 496 L HA 0.460 4.801 4.340 0.002 0.000 0.272 496 L C -1.579 175.321 176.870 0.049 0.000 0.980 496 L CA -0.247 54.651 54.840 0.096 0.000 0.836 496 L CB 1.188 43.302 42.059 0.093 0.000 1.238 496 L HN 0.543 nan 8.230 nan 0.000 0.408 497 I N 5.948 126.544 120.570 0.043 0.000 2.339 497 I HA 0.391 4.562 4.170 0.002 0.000 0.290 497 I C -0.583 175.496 176.117 -0.064 0.000 0.994 497 I CA -0.973 60.286 61.300 -0.067 0.000 1.191 497 I CB 1.791 39.767 38.000 -0.039 0.000 1.343 497 I HN 0.314 nan 8.210 nan 0.000 0.458 498 V N 5.117 124.992 119.914 -0.065 0.000 2.318 498 V HA 0.170 4.291 4.120 0.002 0.000 0.271 498 V C 0.140 176.204 176.094 -0.050 0.000 1.030 498 V CA -0.703 61.579 62.300 -0.030 0.000 0.844 498 V CB 1.130 32.978 31.823 0.043 0.000 1.015 498 V HN 0.849 nan 8.190 nan 0.000 0.460 499 C N 6.635 125.849 119.300 -0.144 0.000 2.322 499 C HA 0.715 5.176 4.460 0.002 0.000 0.343 499 C C 1.204 176.266 174.990 0.120 0.000 1.190 499 C CA -0.489 58.487 59.018 -0.071 0.000 1.704 499 C CB -1.148 26.372 27.740 -0.366 0.000 2.293 499 C HN 1.060 nan 8.230 nan 0.000 0.523 500 A N 7.480 130.414 122.820 0.190 0.000 2.477 500 A HA 0.439 4.760 4.320 0.002 0.000 0.246 500 A C 0.830 178.591 177.584 0.295 0.000 1.078 500 A CA 0.104 52.276 52.037 0.224 0.000 0.770 500 A CB 0.276 19.412 19.000 0.227 0.000 1.011 500 A HN 0.893 nan 8.150 nan 0.000 0.494 501 M N 1.579 121.214 119.600 0.058 0.000 2.333 501 M HA 0.121 4.602 4.480 0.002 0.000 0.257 501 M C 0.727 176.428 176.300 -0.999 0.000 1.078 501 M CA 0.755 55.896 55.300 -0.264 0.000 1.005 501 M CB -1.015 31.554 32.600 -0.052 0.000 1.444 501 M HN 0.953 nan 8.290 nan 0.000 0.496 502 T N -3.045 111.154 114.554 -0.593 0.000 2.654 502 T HA 0.430 4.781 4.350 0.002 0.000 0.289 502 T C 0.492 175.157 174.700 -0.058 0.000 1.062 502 T CA -0.162 61.652 62.100 -0.476 0.000 1.041 502 T CB 1.565 70.335 68.868 -0.164 0.000 1.417 502 T HN 0.071 nan 8.240 nan 0.000 0.510 503 S N 0.179 115.908 115.700 0.049 0.000 2.575 503 S HA 0.206 4.677 4.470 0.002 0.000 0.237 503 S C 0.600 175.219 174.600 0.031 0.000 0.975 503 S CA -0.767 57.520 58.200 0.146 0.000 0.960 503 S CB -1.017 62.337 63.200 0.258 0.000 0.822 503 S HN 0.889 nan 8.310 nan 0.000 0.472 504 N N 1.363 120.044 118.700 -0.032 0.000 2.326 504 N HA 0.153 4.894 4.740 0.002 0.000 0.239 504 N C 0.671 176.015 175.510 -0.277 0.000 1.301 504 N CA 0.245 53.179 53.050 -0.193 0.000 0.909 504 N CB 0.365 38.753 38.487 -0.164 0.000 1.156 504 N HN 0.209 nan 8.380 nan 0.000 0.462 505 G N -0.150 108.299 108.800 -0.584 0.000 3.702 505 G HA2 0.310 4.271 3.960 0.002 0.000 0.288 505 G HA3 0.310 4.271 3.960 0.002 0.000 0.288 505 G C -0.788 173.929 174.900 -0.304 0.000 1.193 505 G CA -0.413 44.454 45.100 -0.388 0.000 0.952 505 G HN 0.396 nan 8.290 nan 0.000 0.544 506 F N 0.186 120.170 119.950 0.057 0.000 2.470 506 F HA 0.790 5.318 4.527 0.002 0.000 0.329 506 F C 0.447 176.310 175.800 0.104 0.000 1.072 506 F CA -1.871 56.169 58.000 0.067 0.000 0.989 506 F CB 2.265 41.282 39.000 0.028 0.000 1.193 506 F HN -0.030 nan 8.300 nan 0.000 0.481 507 S N 1.712 117.627 115.700 0.358 0.000 2.543 507 S HA 0.452 4.922 4.470 0.002 0.000 0.273 507 S C 0.005 174.815 174.600 0.350 0.000 1.152 507 S CA -0.751 57.625 58.200 0.293 0.000 0.910 507 S CB 0.800 64.147 63.200 0.244 0.000 1.105 507 S HN 0.658 nan 8.310 nan 0.000 0.465 508 I N 1.920 122.668 120.570 0.297 0.000 3.749 508 I HA 0.562 4.733 4.170 0.002 0.000 0.314 508 I C 0.584 176.966 176.117 0.441 0.000 1.267 508 I CA -0.384 61.124 61.300 0.347 0.000 1.169 508 I CB -0.312 37.830 38.000 0.236 0.000 1.009 508 I HN 0.488 nan 8.210 nan 0.000 0.444 509 A N 1.676 124.702 122.820 0.344 0.000 2.274 509 A HA 0.263 4.584 4.320 0.002 0.000 0.309 509 A C -0.428 177.041 177.584 -0.191 0.000 1.226 509 A CA -0.435 51.675 52.037 0.122 0.000 0.853 509 A CB 0.370 19.386 19.000 0.026 0.000 1.146 509 A HN 0.331 nan 8.150 nan 0.000 0.518 510 D N 3.731 123.791 120.400 -0.566 0.000 2.338 510 D HA 0.203 4.844 4.640 0.002 0.000 0.255 510 D C -1.591 174.242 176.300 -0.778 0.000 1.237 510 D CA -1.584 51.575 54.000 -1.403 0.000 0.883 510 D CB 1.256 41.536 40.800 -0.866 0.000 1.087 510 D HN 0.174 nan 8.370 nan 0.000 0.485 511 P HA -0.077 nan 4.420 nan 0.000 0.219 511 P C 0.418 177.554 177.300 -0.274 0.000 1.146 511 P CA 0.783 63.643 63.100 -0.400 0.000 0.808 511 P CB 0.362 31.860 31.700 -0.337 0.000 0.779 512 D N -1.457 118.756 120.400 -0.311 0.000 2.349 512 D HA -0.024 4.617 4.640 0.002 0.000 0.224 512 D C 0.254 176.481 176.300 -0.122 0.000 1.029 512 D CA 0.762 54.662 54.000 -0.166 0.000 0.879 512 D CB -0.148 40.580 40.800 -0.121 0.000 0.906 512 D HN 0.199 nan 8.370 nan 0.000 0.528 513 D N 0.746 121.057 120.400 -0.147 0.000 2.349 513 D HA 0.065 4.706 4.640 0.002 0.000 0.232 513 D C 1.328 177.613 176.300 -0.025 0.000 1.071 513 D CA -0.476 53.479 54.000 -0.075 0.000 0.832 513 D CB 1.102 41.858 40.800 -0.074 0.000 1.086 513 D HN 0.035 nan 8.370 nan 0.000 0.504 514 R N 2.181 122.684 120.500 0.006 0.000 2.285 514 R HA 0.025 4.366 4.340 0.002 0.000 0.213 514 R C 1.369 177.762 176.300 0.155 0.000 1.068 514 R CA 0.845 56.980 56.100 0.059 0.000 1.004 514 R CB -0.113 30.199 30.300 0.020 0.000 0.873 514 R HN 0.287 nan 8.270 nan 0.000 0.467 515 G N 0.410 109.281 108.800 0.118 0.000 3.141 515 G HA2 0.178 4.139 3.960 0.002 0.000 0.218 515 G HA3 0.178 4.139 3.960 0.002 0.000 0.218 515 G C 0.164 175.246 174.900 0.303 0.000 1.170 515 G CA -0.414 44.797 45.100 0.185 0.000 0.769 515 G HN 0.127 nan 8.290 nan 0.000 0.546 516 M N 0.916 120.633 119.600 0.194 0.000 2.181 516 M HA 0.493 4.974 4.480 0.002 0.000 0.323 516 M C -1.449 174.766 176.300 -0.142 0.000 1.004 516 M CA -0.734 54.587 55.300 0.034 0.000 0.941 516 M CB 2.626 35.212 32.600 -0.023 0.000 1.579 516 M HN -0.018 nan 8.290 nan 0.000 0.427 517 L N 2.794 123.779 121.223 -0.397 0.000 2.342 517 L HA 0.609 4.950 4.340 0.002 0.000 0.271 517 L C -1.324 175.372 176.870 -0.291 0.000 1.008 517 L CA -0.012 54.481 54.840 -0.577 0.000 0.818 517 L CB 1.986 43.216 42.059 -1.381 0.000 1.296 517 L HN 0.487 nan 8.230 nan 0.000 0.427 518 D N 3.765 124.050 120.400 -0.191 0.000 2.414 518 D HA 0.504 5.144 4.640 0.002 0.000 0.232 518 D C -0.553 175.721 176.300 -0.044 0.000 1.070 518 D CA 0.062 54.017 54.000 -0.073 0.000 0.839 518 D CB 0.777 41.566 40.800 -0.019 0.000 1.079 518 D HN 0.534 nan 8.370 nan 0.000 0.521 519 I N -1.037 119.522 120.570 -0.017 0.000 3.067 519 I HA 0.629 4.800 4.170 0.002 0.000 0.312 519 I C -0.709 175.478 176.117 0.116 0.000 1.073 519 I CA -1.060 60.263 61.300 0.038 0.000 1.016 519 I CB 1.938 39.948 38.000 0.016 0.000 1.227 519 I HN 0.283 nan 8.210 nan 0.000 0.456 520 C N 2.889 122.291 119.300 0.170 0.000 2.358 520 C HA 0.808 5.269 4.460 0.002 0.000 0.342 520 C C 0.905 176.074 174.990 0.299 0.000 1.234 520 C CA 0.019 59.189 59.018 0.254 0.000 1.969 520 C CB 0.090 27.963 27.740 0.222 0.000 2.346 520 C HN 1.012 nan 8.230 nan 0.000 0.525 521 G N 3.176 112.265 108.800 0.482 0.000 2.467 521 G HA2 0.447 4.408 3.960 0.002 0.000 0.257 521 G HA3 0.447 4.408 3.960 0.002 0.000 0.257 521 G C -0.168 175.004 174.900 0.453 0.000 1.227 521 G CA -0.080 45.369 45.100 0.581 0.000 0.835 521 G HN 1.144 nan 8.290 nan 0.000 0.556 522 F N -0.332 119.796 119.950 0.296 0.000 3.071 522 F HA -0.167 4.361 4.527 0.001 0.000 0.295 522 F C 0.376 176.270 175.800 0.157 0.000 0.919 522 F CA 0.974 59.116 58.000 0.237 0.000 1.050 522 F CB -0.655 38.448 39.000 0.172 0.000 1.040 522 F HN 0.559 nan 8.300 nan 0.000 0.692 523 D N 0.177 120.719 120.400 0.238 0.000 2.349 523 D HA 0.360 5.001 4.640 0.002 0.000 0.232 523 D C 0.965 177.341 176.300 0.127 0.000 1.071 523 D CA 0.268 54.378 54.000 0.183 0.000 0.832 523 D CB 1.351 42.244 40.800 0.155 0.000 1.086 523 D HN 0.094 nan 8.370 nan 0.000 0.504 524 S N 1.832 117.557 115.700 0.042 0.000 2.493 524 S HA -0.050 4.421 4.470 0.002 0.000 0.243 524 S C 1.692 176.314 174.600 0.037 0.000 0.991 524 S CA 0.500 58.638 58.200 -0.104 0.000 0.957 524 S CB -0.006 62.992 63.200 -0.336 0.000 0.756 524 S HN 0.538 nan 8.310 nan 0.000 0.521 525 G N 0.186 108.965 108.800 -0.035 0.000 3.126 525 G HA2 0.494 4.455 3.960 0.002 0.000 0.224 525 G HA3 0.494 4.455 3.960 0.002 0.000 0.224 525 G C 1.248 176.143 174.900 -0.007 0.000 1.142 525 G CA 0.207 45.273 45.100 -0.057 0.000 0.759 525 G HN 0.549 nan 8.290 nan 0.000 0.550 526 A N 1.006 123.854 122.820 0.045 0.000 1.927 526 A HA -0.121 4.200 4.320 0.002 0.000 0.220 526 A C 2.272 179.874 177.584 0.031 0.000 1.185 526 A CA 1.457 53.529 52.037 0.058 0.000 0.639 526 A CB -0.385 18.673 19.000 0.096 0.000 0.820 526 A HN 0.336 nan 8.150 nan 0.000 0.451 527 L N -0.133 121.091 121.223 0.001 0.000 2.043 527 L HA -0.211 4.130 4.340 0.002 0.000 0.212 527 L C 2.031 178.909 176.870 0.014 0.000 1.075 527 L CA 2.443 57.271 54.840 -0.021 0.000 0.752 527 L CB -0.971 41.056 42.059 -0.054 0.000 0.891 527 L HN 0.443 nan 8.230 nan 0.000 0.432 528 D N -1.438 118.972 120.400 0.016 0.000 2.117 528 D HA -0.125 4.516 4.640 0.002 0.000 0.198 528 D C 2.182 178.514 176.300 0.052 0.000 0.982 528 D CA 1.243 55.259 54.000 0.026 0.000 0.828 528 D CB 0.187 40.992 40.800 0.008 0.000 0.967 528 D HN 0.186 nan 8.370 nan 0.000 0.464 529 V N 0.296 120.241 119.914 0.052 0.000 2.343 529 V HA -0.197 3.924 4.120 0.002 0.000 0.247 529 V C 2.453 178.620 176.094 0.121 0.000 1.051 529 V CA 1.172 63.518 62.300 0.077 0.000 1.036 529 V CB -0.719 31.139 31.823 0.057 0.000 0.654 529 V HN 0.210 nan 8.190 nan 0.000 0.451 530 I N 0.172 120.809 120.570 0.111 0.000 2.286 530 I HA -0.231 3.940 4.170 0.002 0.000 0.248 530 I C 2.853 179.105 176.117 0.225 0.000 1.115 530 I CA 1.988 63.389 61.300 0.168 0.000 1.392 530 I CB -0.387 37.696 38.000 0.138 0.000 1.065 530 I HN 0.251 nan 8.210 nan 0.000 0.418 531 R N 1.270 121.865 120.500 0.159 0.000 2.062 531 R HA -0.154 4.186 4.340 0.002 0.000 0.231 531 R C 2.197 178.580 176.300 0.139 0.000 1.136 531 R CA 1.738 57.928 56.100 0.150 0.000 0.948 531 R CB -0.163 30.192 30.300 0.093 0.000 0.845 531 R HN 0.267 nan 8.270 nan 0.000 0.430 532 N N 0.073 118.848 118.700 0.125 0.000 2.137 532 N HA -0.226 4.515 4.740 0.002 0.000 0.190 532 N C 1.480 177.071 175.510 0.135 0.000 1.017 532 N CA 1.468 54.583 53.050 0.109 0.000 0.859 532 N CB -0.362 38.188 38.487 0.106 0.000 1.002 532 N HN 0.251 nan 8.380 nan 0.000 0.428 533 F N 1.421 121.394 119.950 0.039 0.000 2.187 533 F HA -0.083 4.445 4.527 0.001 0.000 0.295 533 F C 2.289 178.104 175.800 0.025 0.000 1.091 533 F CA 0.994 59.012 58.000 0.029 0.000 1.308 533 F CB -0.298 38.723 39.000 0.035 0.000 1.030 533 F HN -0.070 nan 8.300 nan 0.000 0.487 534 T N 1.326 115.949 114.554 0.115 0.000 2.720 534 T HA -0.179 4.172 4.350 0.002 0.000 0.268 534 T C 1.742 176.392 174.700 -0.084 0.000 1.037 534 T CA 1.498 63.604 62.100 0.010 0.000 1.144 534 T CB -0.474 68.479 68.868 0.142 0.000 0.864 534 T HN 0.188 nan 8.240 nan 0.000 0.444 535 L N 1.139 122.341 121.223 -0.035 0.000 2.660 535 L HA 0.108 4.449 4.340 0.002 0.000 0.238 535 L C -0.069 176.746 176.870 -0.091 0.000 1.161 535 L CA -0.042 54.770 54.840 -0.047 0.000 0.937 535 L CB -0.478 41.581 42.059 -0.001 0.000 1.122 535 L HN 0.156 nan 8.230 nan 0.000 0.435 536 D N 0.940 121.233 120.400 -0.179 0.000 2.705 536 D HA -0.163 4.478 4.640 0.002 0.000 0.240 536 D C -0.336 175.899 176.300 -0.109 0.000 1.137 536 D CA 0.935 54.815 54.000 -0.200 0.000 0.677 536 D CB -1.036 39.670 40.800 -0.157 0.000 1.049 536 D HN 0.238 nan 8.370 nan 0.000 0.427 537 L N 0.000 121.182 121.223 -0.068 0.000 2.949 537 L HA 0.000 4.341 4.340 0.002 0.000 0.249 537 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 537 L CB 0.000 42.067 42.059 0.014 0.000 0.961 537 L HN 0.000 nan 8.230 nan 0.000 0.502