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 1zhx_1_A DATA FIRST_RESID -1 DATA SEQUENCE MDPSQYASSS SWTSFLKSIA SFNGDLSSLS APPFILSPIS LTEFSQYWAE DATA SEQUENCE HPELFLEPSF INDDNYKEHC LIDPEVESPE LARMLAVTKW FISTLKSQYC DATA SEQUENCE SRNESLGSEK KPLNPFLGEL FVGKWENKEH PEFGETVLLS EQVSHHPPVT DATA SEQUENCE AFSIFNDKNK VKLQGYNQIK ASFTKSLMLT VKQFGHTMLD IKDESYLVTP DATA SEQUENCE PPLHIEGILV ASPFVELEGK SYIQSSTGLL CVIEFSGRGY FSGKKNSFKA DATA SEQUENCE RIYKDSKDSK DKEKALYTIS GQWSGSSKII KANKKEESRL FYDAARIPAE DATA SEQUENCE HLNVKPLEEQ HPLESRKAWY DVAGAIKLGD FNLIAKTKTE LEETQRELRK DATA SEQUENCE EEEAKGISWQ RRWFKDFDYS VTPEEGALVP EKDDTFLKLA SALNLSTKNA DATA SEQUENCE PSGTLVGDKE DRKEDLSSIH WRFQRELWDE EKEIVL 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 -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 -1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 -1 M CB 0.000 32.636 32.600 0.061 0.000 1.302 0 D N 1.036 121.364 120.400 -0.120 0.000 2.341 0 D HA 0.429 5.068 4.640 -0.002 0.000 0.245 0 D C -1.942 174.002 176.300 -0.593 0.000 1.106 0 D CA -1.119 52.734 54.000 -0.246 0.000 0.905 0 D CB 1.545 42.232 40.800 -0.188 0.000 1.202 0 D HN 0.328 nan 8.370 nan 0.000 0.426 1 P HA -0.158 nan 4.420 nan 0.000 0.218 1 P C 0.964 177.691 177.300 -0.954 0.000 1.146 1 P CA 1.139 63.304 63.100 -1.559 0.000 0.813 1 P CB 0.014 31.199 31.700 -0.858 0.000 0.778 2 S N -1.378 114.015 115.700 -0.512 0.000 2.507 2 S HA -0.155 4.314 4.470 -0.002 0.000 0.235 2 S C 1.716 176.167 174.600 -0.248 0.000 0.988 2 S CA 0.869 58.886 58.200 -0.305 0.000 0.944 2 S CB -0.892 62.190 63.200 -0.197 0.000 0.762 2 S HN 0.287 nan 8.310 nan 0.000 0.526 3 Q N -0.808 118.815 119.800 -0.295 0.000 2.384 3 Q HA 0.226 4.565 4.340 -0.002 0.000 0.207 3 Q C 1.178 177.126 176.000 -0.086 0.000 0.904 3 Q CA 0.111 55.826 55.803 -0.147 0.000 0.933 3 Q CB -0.137 28.542 28.738 -0.098 0.000 1.077 3 Q HN 0.730 nan 8.270 nan 0.000 0.522 4 Y N 0.878 120.935 120.300 -0.404 0.000 2.053 4 Y HA -0.331 4.218 4.550 -0.001 0.000 0.277 4 Y C 2.627 178.363 175.900 -0.274 0.000 1.159 4 Y CA 0.452 58.177 58.100 -0.624 0.000 1.125 4 Y CB -0.183 37.701 38.460 -0.960 0.000 0.969 4 Y HN 0.219 nan 8.280 nan 0.000 0.492 5 A N 0.209 122.990 122.820 -0.064 0.000 1.948 5 A HA -0.254 4.065 4.320 -0.002 0.000 0.220 5 A C 2.233 179.954 177.584 0.228 0.000 1.177 5 A CA 2.317 54.382 52.037 0.047 0.000 0.636 5 A CB -0.954 18.067 19.000 0.034 0.000 0.815 5 A HN 0.526 nan 8.150 nan 0.000 0.449 6 S N -0.174 115.613 115.700 0.143 0.000 2.575 6 S HA 0.161 4.630 4.470 -0.002 0.000 0.215 6 S C 0.920 175.622 174.600 0.169 0.000 0.966 6 S CA 0.405 58.694 58.200 0.147 0.000 0.911 6 S CB -0.796 62.453 63.200 0.082 0.000 0.780 6 S HN 0.834 nan 8.310 nan 0.000 0.514 7 S N 1.385 117.213 115.700 0.213 0.000 2.573 7 S HA 0.256 4.725 4.470 -0.002 0.000 0.277 7 S C 1.096 175.844 174.600 0.246 0.000 1.346 7 S CA -0.160 58.176 58.200 0.227 0.000 1.034 7 S CB 0.837 64.214 63.200 0.294 0.000 0.879 7 S HN 0.224 nan 8.310 nan 0.000 0.528 8 S N 2.398 118.203 115.700 0.176 0.000 2.370 8 S HA -0.112 4.357 4.470 -0.002 0.000 0.226 8 S C 2.213 176.914 174.600 0.167 0.000 1.033 8 S CA 1.545 59.826 58.200 0.135 0.000 1.011 8 S CB -0.735 62.512 63.200 0.079 0.000 0.852 8 S HN 0.783 nan 8.310 nan 0.000 0.457 9 S N 0.225 116.055 115.700 0.217 0.000 2.359 9 S HA -0.111 4.358 4.470 -0.002 0.000 0.224 9 S C 1.364 176.145 174.600 0.302 0.000 1.035 9 S CA 0.913 59.246 58.200 0.222 0.000 1.018 9 S CB -0.382 62.960 63.200 0.236 0.000 0.876 9 S HN 0.689 nan 8.310 nan 0.000 0.448 10 W N 2.094 123.535 121.300 0.235 0.000 2.388 10 W HA -0.138 4.521 4.660 -0.002 0.000 0.294 10 W C 2.012 178.674 176.519 0.238 0.000 1.212 10 W CA 1.358 58.871 57.345 0.279 0.000 1.271 10 W CB -0.484 29.194 29.460 0.362 0.000 1.126 10 W HN 0.290 nan 8.180 nan 0.000 0.535 11 T N 0.260 114.958 114.554 0.240 0.000 2.746 11 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 11 T C 1.903 176.592 174.700 -0.019 0.000 1.039 11 T CA 1.969 64.121 62.100 0.087 0.000 1.142 11 T CB -0.510 68.422 68.868 0.107 0.000 0.866 11 T HN 0.020 nan 8.240 nan 0.000 0.444 12 S N 1.023 116.735 115.700 0.019 0.000 2.368 12 S HA -0.034 4.435 4.470 -0.002 0.000 0.225 12 S C 1.635 176.183 174.600 -0.087 0.000 1.030 12 S CA 0.854 59.043 58.200 -0.019 0.000 0.999 12 S CB -0.480 62.737 63.200 0.027 0.000 0.844 12 S HN 0.540 nan 8.310 nan 0.000 0.459 13 F N 2.599 122.392 119.950 -0.262 0.000 2.102 13 F HA -0.070 4.456 4.527 -0.002 0.000 0.298 13 F C 1.761 177.265 175.800 -0.493 0.000 1.105 13 F CA 1.275 59.025 58.000 -0.416 0.000 1.239 13 F CB -0.530 38.069 39.000 -0.669 0.000 0.991 13 F HN 0.084 nan 8.300 nan 0.000 0.474 14 L N 0.220 121.004 121.223 -0.731 0.000 2.083 14 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 14 L C 2.423 178.975 176.870 -0.530 0.000 1.083 14 L CA 1.564 55.968 54.840 -0.727 0.000 0.752 14 L CB -0.744 41.074 42.059 -0.401 0.000 0.899 14 L HN 0.122 nan 8.230 nan 0.000 0.433 15 K N -0.070 120.120 120.400 -0.351 0.000 2.211 15 K HA -0.108 4.211 4.320 -0.002 0.000 0.203 15 K C 2.198 178.636 176.600 -0.270 0.000 1.050 15 K CA 1.521 57.661 56.287 -0.245 0.000 0.945 15 K CB -0.108 32.304 32.500 -0.146 0.000 0.732 15 K HN 0.362 nan 8.250 nan 0.000 0.451 16 S N 0.535 116.028 115.700 -0.345 0.000 2.561 16 S HA 0.016 4.485 4.470 -0.002 0.000 0.225 16 S C 1.791 176.173 174.600 -0.363 0.000 0.977 16 S CA 0.349 58.376 58.200 -0.289 0.000 0.926 16 S CB -0.350 62.706 63.200 -0.240 0.000 0.769 16 S HN 0.179 nan 8.310 nan 0.000 0.533 17 I N 1.769 121.992 120.570 -0.578 0.000 2.353 17 I HA -0.036 4.133 4.170 -0.002 0.000 0.248 17 I C 2.950 178.856 176.117 -0.351 0.000 1.119 17 I CA 0.892 61.773 61.300 -0.698 0.000 1.417 17 I CB -0.579 36.769 38.000 -1.087 0.000 1.078 17 I HN 0.414 nan 8.210 nan 0.000 0.421 18 A N -0.057 122.608 122.820 -0.258 0.000 2.076 18 A HA -0.154 4.164 4.320 -0.002 0.000 0.220 18 A C 2.111 179.658 177.584 -0.061 0.000 1.160 18 A CA 1.853 53.811 52.037 -0.131 0.000 0.653 18 A CB -0.394 18.538 19.000 -0.114 0.000 0.801 18 A HN 0.401 nan 8.150 nan 0.000 0.455 19 S N -1.102 114.560 115.700 -0.062 0.000 2.575 19 S HA 0.280 4.749 4.470 -0.002 0.000 0.237 19 S C -0.044 174.581 174.600 0.041 0.000 0.975 19 S CA -0.742 57.447 58.200 -0.018 0.000 0.960 19 S CB -0.344 62.834 63.200 -0.037 0.000 0.822 19 S HN 0.464 nan 8.310 nan 0.000 0.472 20 F N 4.968 124.854 119.950 -0.106 0.000 2.623 20 F HA 0.050 4.576 4.527 -0.002 0.000 0.383 20 F C 0.985 176.791 175.800 0.009 0.000 1.077 20 F CA -0.657 57.318 58.000 -0.041 0.000 1.268 20 F CB 0.346 39.362 39.000 0.028 0.000 1.053 20 F HN 0.229 nan 8.300 nan 0.000 0.571 21 N N 2.789 121.172 118.700 -0.529 0.000 2.280 21 N HA 0.268 5.007 4.740 -0.002 0.000 0.192 21 N C 1.069 176.149 175.510 -0.717 0.000 1.109 21 N CA 0.432 53.198 53.050 -0.474 0.000 0.855 21 N CB 0.657 39.000 38.487 -0.239 0.000 0.974 21 N HN 0.853 nan 8.380 nan 0.000 0.482 22 G N -0.641 107.182 108.800 -1.629 0.000 2.238 22 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 22 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 22 G C -0.712 173.876 174.900 -0.520 0.000 0.996 22 G CA 0.075 44.570 45.100 -1.008 0.000 0.632 22 G HN 0.499 nan 8.290 nan 0.000 0.503 23 D N 1.089 121.241 120.400 -0.413 0.000 2.412 23 D HA 0.490 5.129 4.640 -0.002 0.000 0.224 23 D C 1.862 178.369 176.300 0.345 0.000 1.093 23 D CA -0.534 53.467 54.000 0.002 0.000 0.850 23 D CB 0.778 41.564 40.800 -0.023 0.000 1.046 23 D HN 0.174 nan 8.370 nan 0.000 0.507 24 L N 2.296 123.785 121.223 0.444 0.000 2.261 24 L HA -0.162 4.177 4.340 -0.002 0.000 0.216 24 L C 2.084 179.105 176.870 0.252 0.000 1.114 24 L CA 0.723 55.810 54.840 0.411 0.000 0.777 24 L CB -0.152 42.031 42.059 0.206 0.000 0.910 24 L HN 0.285 nan 8.230 nan 0.000 0.440 25 S N -0.819 114.980 115.700 0.164 0.000 2.555 25 S HA -0.073 4.396 4.470 -0.002 0.000 0.230 25 S C 1.993 176.664 174.600 0.118 0.000 0.978 25 S CA 0.964 59.230 58.200 0.110 0.000 0.934 25 S CB -0.078 63.167 63.200 0.075 0.000 0.766 25 S HN 0.608 nan 8.310 nan 0.000 0.533 26 S N 0.831 116.626 115.700 0.158 0.000 2.528 26 S HA 0.224 4.693 4.470 -0.002 0.000 0.219 26 S C 0.542 175.223 174.600 0.135 0.000 0.985 26 S CA -0.211 58.065 58.200 0.126 0.000 0.914 26 S CB -0.397 62.868 63.200 0.108 0.000 0.776 26 S HN 0.334 nan 8.310 nan 0.000 0.526 27 L N 3.083 124.416 121.223 0.184 0.000 2.417 27 L HA 0.289 4.628 4.340 -0.002 0.000 0.268 27 L C 0.530 177.501 176.870 0.169 0.000 1.158 27 L CA -0.529 54.415 54.840 0.175 0.000 0.819 27 L CB 0.709 42.928 42.059 0.266 0.000 1.112 27 L HN 0.287 nan 8.230 nan 0.000 0.458 28 S N 1.429 117.236 115.700 0.179 0.000 3.036 28 S HA 0.481 4.950 4.470 -0.002 0.000 0.301 28 S C 0.095 174.768 174.600 0.122 0.000 1.205 28 S CA -0.921 57.361 58.200 0.136 0.000 0.999 28 S CB 0.452 63.721 63.200 0.114 0.000 1.337 28 S HN 0.624 nan 8.310 nan 0.000 0.515 29 A N 4.782 127.586 122.820 -0.028 0.000 2.347 29 A HA 0.619 4.938 4.320 -0.002 0.000 0.287 29 A C -2.254 175.180 177.584 -0.249 0.000 1.199 29 A CA -1.618 50.260 52.037 -0.264 0.000 0.851 29 A CB -0.270 18.587 19.000 -0.239 0.000 1.118 29 A HN 0.586 nan 8.150 nan 0.000 0.525 30 P HA 0.167 nan 4.420 nan 0.000 0.269 30 P C -1.962 175.074 177.300 -0.439 0.000 1.215 30 P CA -1.122 61.747 63.100 -0.385 0.000 0.780 30 P CB 0.244 31.484 31.700 -0.767 0.000 0.898 31 P HA -0.202 nan 4.420 nan 0.000 0.216 31 P C 1.089 178.309 177.300 -0.133 0.000 1.150 31 P CA 1.362 64.390 63.100 -0.121 0.000 0.843 31 P CB -0.520 31.203 31.700 0.039 0.000 0.787 32 F N -2.103 117.768 119.950 -0.132 0.000 2.546 32 F HA 0.018 4.544 4.527 -0.001 0.000 0.298 32 F C 1.538 177.156 175.800 -0.304 0.000 1.120 32 F CA 0.653 58.493 58.000 -0.266 0.000 1.456 32 F CB -1.297 37.355 39.000 -0.581 0.000 1.088 32 F HN -0.168 nan 8.300 nan 0.000 0.572 33 I N 0.650 121.007 120.570 -0.354 0.000 3.976 33 I HA 0.293 4.462 4.170 -0.002 0.000 0.337 33 I C -0.136 175.901 176.117 -0.133 0.000 1.359 33 I CA -0.442 60.744 61.300 -0.190 0.000 1.098 33 I CB -0.212 37.634 38.000 -0.256 0.000 1.027 33 I HN -0.031 nan 8.210 nan 0.000 0.394 34 L N 0.154 121.299 121.223 -0.131 0.000 2.334 34 L HA 0.403 4.742 4.340 -0.002 0.000 0.277 34 L C 0.396 177.227 176.870 -0.065 0.000 1.075 34 L CA -0.382 54.395 54.840 -0.106 0.000 0.804 34 L CB 1.336 43.322 42.059 -0.122 0.000 1.174 34 L HN 0.042 nan 8.230 nan 0.000 0.438 35 S N 3.013 118.672 115.700 -0.069 0.000 2.509 35 S HA 0.529 4.998 4.470 -0.002 0.000 0.297 35 S C -1.927 172.618 174.600 -0.091 0.000 1.118 35 S CA -1.421 56.749 58.200 -0.050 0.000 1.074 35 S CB 1.647 64.839 63.200 -0.013 0.000 1.038 35 S HN 0.484 nan 8.310 nan 0.000 0.498 36 P HA 0.288 nan 4.420 nan 0.000 0.257 36 P C -0.406 176.824 177.300 -0.115 0.000 1.325 36 P CA 0.082 63.126 63.100 -0.093 0.000 0.850 36 P CB -0.166 31.505 31.700 -0.048 0.000 1.324 37 I N -0.038 120.466 120.570 -0.110 0.000 2.336 37 I HA 0.219 4.388 4.170 -0.002 0.000 0.292 37 I C 0.856 176.879 176.117 -0.157 0.000 0.991 37 I CA -0.786 60.450 61.300 -0.106 0.000 1.227 37 I CB 1.690 39.675 38.000 -0.025 0.000 1.366 37 I HN -0.133 nan 8.210 nan 0.000 0.466 38 S N 4.989 120.540 115.700 -0.247 0.000 2.601 38 S HA 0.332 4.801 4.470 -0.002 0.000 0.271 38 S C 1.098 175.572 174.600 -0.209 0.000 1.305 38 S CA -0.516 57.493 58.200 -0.318 0.000 1.022 38 S CB 0.852 63.871 63.200 -0.303 0.000 0.940 38 S HN 0.614 nan 8.310 nan 0.000 0.525 39 L N 2.970 123.996 121.223 -0.328 0.000 2.353 39 L HA -0.067 4.272 4.340 -0.002 0.000 0.220 39 L C 2.711 179.452 176.870 -0.215 0.000 1.133 39 L CA 1.475 56.019 54.840 -0.493 0.000 0.798 39 L CB -0.824 40.932 42.059 -0.506 0.000 0.922 39 L HN 0.947 nan 8.230 nan 0.000 0.445 40 T N -4.127 110.338 114.554 -0.148 0.000 2.962 40 T HA -0.166 4.183 4.350 -0.002 0.000 0.270 40 T C 1.516 176.150 174.700 -0.110 0.000 1.088 40 T CA 0.887 62.947 62.100 -0.067 0.000 1.127 40 T CB -0.164 68.693 68.868 -0.019 0.000 0.883 40 T HN 0.397 nan 8.240 nan 0.000 0.493 41 E N -0.025 119.982 120.200 -0.323 0.000 2.285 41 E HA 0.041 4.390 4.350 -0.002 0.000 0.194 41 E C 1.313 177.666 176.600 -0.411 0.000 0.997 41 E CA 0.392 56.371 56.400 -0.702 0.000 0.845 41 E CB -0.206 28.953 29.700 -0.902 0.000 0.782 41 E HN 0.513 nan 8.360 nan 0.000 0.491 42 F N 1.147 120.791 119.950 -0.509 0.000 2.408 42 F HA -0.136 4.390 4.527 -0.002 0.000 0.300 42 F C 2.392 177.903 175.800 -0.482 0.000 1.090 42 F CA 0.703 58.346 58.000 -0.594 0.000 1.427 42 F CB -0.410 38.479 39.000 -0.185 0.000 1.070 42 F HN -0.098 nan 8.300 nan 0.000 0.549 43 S N -0.135 115.486 115.700 -0.131 0.000 2.419 43 S HA -0.250 4.219 4.470 -0.002 0.000 0.233 43 S C 2.063 176.644 174.600 -0.031 0.000 1.016 43 S CA 1.221 59.314 58.200 -0.178 0.000 0.974 43 S CB -0.551 62.591 63.200 -0.096 0.000 0.786 43 S HN 0.657 nan 8.310 nan 0.000 0.492 44 Q N -0.006 119.741 119.800 -0.088 0.000 2.291 44 Q HA -0.137 4.202 4.340 -0.002 0.000 0.206 44 Q C 0.925 177.006 176.000 0.136 0.000 0.976 44 Q CA 1.236 57.095 55.803 0.093 0.000 0.875 44 Q CB -0.611 28.139 28.738 0.020 0.000 0.927 44 Q HN 0.547 nan 8.270 nan 0.000 0.450 45 Y N -0.854 119.415 120.300 -0.051 0.000 2.639 45 Y HA -0.062 4.487 4.550 -0.002 0.000 0.297 45 Y C 0.864 176.594 175.900 -0.284 0.000 1.151 45 Y CA -0.113 57.846 58.100 -0.234 0.000 1.335 45 Y CB -0.565 37.612 38.460 -0.472 0.000 0.994 45 Y HN 0.226 nan 8.280 nan 0.000 0.548 46 W N -0.790 120.501 121.300 -0.014 0.000 3.047 46 W HA 0.318 4.977 4.660 -0.002 0.000 0.250 46 W C 1.275 177.835 176.519 0.068 0.000 1.314 46 W CA 0.945 58.303 57.345 0.021 0.000 1.540 46 W CB 0.301 29.807 29.460 0.076 0.000 1.127 46 W HN -0.090 nan 8.180 nan 0.000 0.679 47 A N -0.463 122.361 122.820 0.008 0.000 2.709 47 A HA 0.212 4.531 4.320 -0.002 0.000 0.241 47 A C 0.685 177.870 177.584 -0.665 0.000 0.879 47 A CA -0.379 51.397 52.037 -0.434 0.000 1.120 47 A CB -0.308 17.955 19.000 -1.229 0.000 1.226 47 A HN 0.174 nan 8.150 nan 0.000 0.468 48 E N -0.009 120.054 120.200 -0.227 0.000 2.512 48 E HA -0.033 4.316 4.350 -0.002 0.000 0.195 48 E C -0.630 175.686 176.600 -0.474 0.000 1.083 48 E CA 0.472 56.752 56.400 -0.200 0.000 0.873 48 E CB -0.120 29.555 29.700 -0.041 0.000 0.897 48 E HN 0.797 nan 8.360 nan 0.000 0.514 49 H N -0.794 118.225 119.070 -0.084 0.000 2.448 49 H HA 0.133 4.688 4.556 -0.002 0.000 0.237 49 H C -1.991 173.319 175.328 -0.029 0.000 1.391 49 H CA -1.872 54.178 56.048 0.003 0.000 1.477 49 H CB 1.095 30.898 29.762 0.067 0.000 1.520 49 H HN 0.004 nan 8.280 nan 0.000 0.502 50 P HA -0.294 nan 4.420 nan 0.000 0.216 50 P C 1.787 179.046 177.300 -0.070 0.000 1.154 50 P CA 1.411 64.453 63.100 -0.098 0.000 0.865 50 P CB 0.453 32.167 31.700 0.024 0.000 0.789 51 E N 0.173 120.413 120.200 0.066 0.000 2.150 51 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 51 E C 1.896 178.492 176.600 -0.007 0.000 0.985 51 E CA 1.271 57.668 56.400 -0.005 0.000 0.814 51 E CB -1.227 28.595 29.700 0.202 0.000 0.752 51 E HN 0.282 nan 8.360 nan 0.000 0.466 52 L N -0.439 120.844 121.223 0.099 0.000 2.179 52 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 52 L C 2.608 179.530 176.870 0.088 0.000 1.096 52 L CA 0.810 55.726 54.840 0.127 0.000 0.779 52 L CB -0.484 41.691 42.059 0.195 0.000 0.922 52 L HN 0.019 nan 8.230 nan 0.000 0.443 53 F N 1.009 120.885 119.950 -0.124 0.000 2.134 53 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 53 F C 2.000 177.507 175.800 -0.489 0.000 1.097 53 F CA 1.566 59.274 58.000 -0.487 0.000 1.264 53 F CB -0.048 38.717 39.000 -0.393 0.000 1.001 53 F HN -0.112 nan 8.300 nan 0.000 0.479 54 L N -0.497 120.474 121.223 -0.420 0.000 2.416 54 L HA 0.006 4.345 4.340 -0.002 0.000 0.216 54 L C 2.165 178.776 176.870 -0.432 0.000 1.098 54 L CA 0.596 55.099 54.840 -0.562 0.000 0.840 54 L CB -0.652 41.068 42.059 -0.566 0.000 0.981 54 L HN 0.061 nan 8.230 nan 0.000 0.462 55 E N 1.632 121.728 120.200 -0.173 0.000 2.108 55 E HA -0.225 4.124 4.350 -0.002 0.000 0.203 55 E C -0.651 175.906 176.600 -0.071 0.000 1.022 55 E CA 2.040 58.468 56.400 0.047 0.000 0.823 55 E CB -1.122 28.617 29.700 0.064 0.000 0.744 55 E HN 0.238 nan 8.360 nan 0.000 0.456 56 P HA -0.152 nan 4.420 nan 0.000 0.218 56 P C 1.351 178.491 177.300 -0.266 0.000 1.148 56 P CA 2.123 65.092 63.100 -0.217 0.000 0.822 56 P CB -0.258 31.262 31.700 -0.300 0.000 0.784 57 S N -2.142 113.287 115.700 -0.451 0.000 2.481 57 S HA -0.066 4.403 4.470 -0.002 0.000 0.231 57 S C 1.318 175.598 174.600 -0.532 0.000 0.996 57 S CA 0.717 58.600 58.200 -0.528 0.000 0.942 57 S CB -1.330 61.442 63.200 -0.714 0.000 0.768 57 S HN 0.005 nan 8.310 nan 0.000 0.520 58 F N 1.404 121.247 119.950 -0.179 0.000 2.727 58 F HA 0.510 5.036 4.527 -0.002 0.000 0.302 58 F C 0.605 176.171 175.800 -0.388 0.000 1.097 58 F CA -1.046 56.825 58.000 -0.214 0.000 1.330 58 F CB -0.119 38.784 39.000 -0.162 0.000 1.084 58 F HN 0.137 nan 8.300 nan 0.000 0.578 59 I N 2.000 122.460 120.570 -0.185 0.000 2.315 59 I HA 0.202 4.371 4.170 -0.002 0.000 0.291 59 I C -0.397 175.694 176.117 -0.043 0.000 1.006 59 I CA -0.444 60.755 61.300 -0.169 0.000 1.265 59 I CB 0.574 38.543 38.000 -0.052 0.000 1.387 59 I HN 0.127 nan 8.210 nan 0.000 0.475 60 N N 2.769 121.485 118.700 0.026 0.000 3.102 60 N HA 0.307 5.046 4.740 -0.002 0.000 0.299 60 N C -0.099 175.505 175.510 0.157 0.000 1.482 60 N CA -0.789 52.296 53.050 0.058 0.000 0.785 60 N CB 0.532 39.044 38.487 0.043 0.000 1.680 60 N HN 0.203 nan 8.380 nan 0.000 0.594 61 D N -0.909 119.561 120.400 0.116 0.000 2.263 61 D HA -0.086 4.553 4.640 -0.002 0.000 0.208 61 D C -0.029 176.436 176.300 0.275 0.000 0.971 61 D CA 1.161 55.267 54.000 0.177 0.000 0.867 61 D CB -0.137 40.713 40.800 0.084 0.000 0.929 61 D HN 0.518 nan 8.370 nan 0.000 0.492 62 D N -0.382 120.129 120.400 0.185 0.000 2.369 62 D HA 0.009 4.648 4.640 -0.002 0.000 0.211 62 D C 0.818 177.188 176.300 0.116 0.000 1.077 62 D CA 0.220 54.301 54.000 0.136 0.000 0.842 62 D CB 0.333 41.188 40.800 0.092 0.000 0.947 62 D HN 0.320 nan 8.370 nan 0.000 0.509 63 N N -0.609 118.189 118.700 0.163 0.000 1.986 63 N HA -0.122 4.617 4.740 -0.002 0.000 0.227 63 N C 1.351 176.984 175.510 0.205 0.000 1.387 63 N CA -0.324 52.819 53.050 0.155 0.000 0.810 63 N CB -0.875 37.744 38.487 0.219 0.000 1.140 63 N HN 0.172 nan 8.380 nan 0.000 0.504 64 Y N 1.467 121.846 120.300 0.132 0.000 2.193 64 Y HA 0.028 4.577 4.550 -0.002 0.000 0.285 64 Y C 1.469 177.462 175.900 0.155 0.000 1.166 64 Y CA 1.252 59.435 58.100 0.139 0.000 1.181 64 Y CB -0.390 38.121 38.460 0.085 0.000 0.976 64 Y HN -0.073 nan 8.280 nan 0.000 0.520 65 K N 0.525 120.640 120.400 -0.476 0.000 2.442 65 K HA -0.090 4.229 4.320 -0.002 0.000 0.198 65 K C 1.214 177.766 176.600 -0.080 0.000 1.042 65 K CA 1.400 57.522 56.287 -0.276 0.000 0.958 65 K CB -0.118 32.144 32.500 -0.397 0.000 0.766 65 K HN 0.604 nan 8.250 nan 0.000 0.474 66 E N -0.311 119.869 120.200 -0.033 0.000 2.474 66 E HA 0.012 4.361 4.350 -0.002 0.000 0.195 66 E C 0.186 176.674 176.600 -0.187 0.000 1.039 66 E CA 0.215 56.567 56.400 -0.080 0.000 0.881 66 E CB 0.361 30.014 29.700 -0.079 0.000 0.970 66 E HN 0.324 nan 8.360 nan 0.000 0.486 67 H N -0.345 118.747 119.070 0.037 0.000 2.528 67 H HA 0.275 4.830 4.556 -0.002 0.000 0.256 67 H C -0.923 174.448 175.328 0.072 0.000 1.204 67 H CA -0.204 55.883 56.048 0.064 0.000 0.955 67 H CB 0.504 30.326 29.762 0.098 0.000 1.817 67 H HN 0.014 nan 8.280 nan 0.000 0.579 68 C N 2.254 121.620 119.300 0.110 0.000 3.384 68 C HA 0.182 4.641 4.460 -0.002 0.000 0.294 68 C C 1.694 176.721 174.990 0.062 0.000 1.062 68 C CA -0.461 58.618 59.018 0.101 0.000 1.325 68 C CB -1.215 26.606 27.740 0.135 0.000 1.793 68 C HN 0.639 nan 8.230 nan 0.000 0.563 69 L N 2.300 123.546 121.223 0.039 0.000 2.043 69 L HA -0.166 4.173 4.340 -0.002 0.000 0.212 69 L C 2.243 179.144 176.870 0.052 0.000 1.075 69 L CA 1.907 56.763 54.840 0.026 0.000 0.752 69 L CB -0.287 41.776 42.059 0.007 0.000 0.891 69 L HN 0.771 nan 8.230 nan 0.000 0.432 70 I N -3.541 117.077 120.570 0.080 0.000 3.428 70 I HA 0.088 4.257 4.170 -0.002 0.000 0.286 70 I C 0.090 176.284 176.117 0.129 0.000 1.287 70 I CA 0.657 62.027 61.300 0.116 0.000 1.396 70 I CB -0.168 37.942 38.000 0.185 0.000 1.062 70 I HN 0.049 nan 8.210 nan 0.000 0.471 71 D N 0.065 120.536 120.400 0.119 0.000 2.474 71 D HA 0.271 4.910 4.640 -0.002 0.000 0.234 71 D C -2.361 174.010 176.300 0.119 0.000 1.323 71 D CA -1.354 52.735 54.000 0.149 0.000 0.915 71 D CB 1.224 42.177 40.800 0.255 0.000 1.487 71 D HN -0.166 nan 8.370 nan 0.000 0.524 72 P HA 0.022 nan 4.420 nan 0.000 0.239 72 P C 0.190 177.515 177.300 0.042 0.000 1.184 72 P CA 0.757 63.882 63.100 0.041 0.000 0.760 72 P CB 0.317 32.028 31.700 0.018 0.000 0.884 73 E N -1.034 119.216 120.200 0.082 0.000 2.569 73 E HA 0.097 4.446 4.350 -0.002 0.000 0.205 73 E C -0.050 176.641 176.600 0.151 0.000 1.006 73 E CA -0.399 56.055 56.400 0.089 0.000 0.985 73 E CB 0.438 30.181 29.700 0.073 0.000 1.060 73 E HN -0.023 nan 8.360 nan 0.000 0.460 74 V N 1.839 121.875 119.914 0.203 0.000 2.720 74 V HA -0.135 3.984 4.120 -0.002 0.000 0.307 74 V C 1.530 177.811 176.094 0.312 0.000 1.071 74 V CA 0.763 63.236 62.300 0.288 0.000 1.199 74 V CB 1.282 33.287 31.823 0.302 0.000 0.900 74 V HN 0.257 nan 8.190 nan 0.000 0.494 75 E N 4.045 124.394 120.200 0.249 0.000 2.153 75 E HA -0.033 4.316 4.350 -0.002 0.000 0.194 75 E C 0.625 177.317 176.600 0.154 0.000 0.988 75 E CA 1.201 57.714 56.400 0.188 0.000 0.811 75 E CB 0.050 29.820 29.700 0.117 0.000 0.746 75 E HN 0.997 nan 8.360 nan 0.000 0.466 76 S N -2.847 112.894 115.700 0.068 0.000 2.588 76 S HA 0.361 4.830 4.470 -0.002 0.000 0.269 76 S C -2.438 171.864 174.600 -0.496 0.000 1.157 76 S CA -0.851 57.173 58.200 -0.294 0.000 0.824 76 S CB 1.709 64.816 63.200 -0.154 0.000 1.126 76 S HN -0.131 nan 8.310 nan 0.000 0.464 77 P HA 0.012 nan 4.420 nan 0.000 0.221 77 P C 0.799 178.018 177.300 -0.136 0.000 1.150 77 P CA 1.193 64.012 63.100 -0.468 0.000 0.800 77 P CB 0.035 31.475 31.700 -0.434 0.000 0.787 78 E N 0.048 120.175 120.200 -0.121 0.000 2.077 78 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 78 E C 1.975 178.606 176.600 0.052 0.000 0.989 78 E CA 0.744 57.135 56.400 -0.015 0.000 0.800 78 E CB -1.214 28.472 29.700 -0.024 0.000 0.746 78 E HN 0.126 nan 8.360 nan 0.000 0.452 79 L N 0.199 121.451 121.223 0.048 0.000 2.109 79 L HA 0.049 4.388 4.340 -0.002 0.000 0.207 79 L C 1.987 178.922 176.870 0.108 0.000 1.086 79 L CA 1.730 56.636 54.840 0.111 0.000 0.760 79 L CB -0.780 41.374 42.059 0.159 0.000 0.910 79 L HN 0.109 nan 8.230 nan 0.000 0.437 80 A N -0.491 122.396 122.820 0.111 0.000 1.933 80 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 80 A C 2.427 180.069 177.584 0.098 0.000 1.175 80 A CA 1.640 53.758 52.037 0.135 0.000 0.628 80 A CB -0.490 18.646 19.000 0.227 0.000 0.814 80 A HN 0.469 nan 8.150 nan 0.000 0.444 81 R N -1.813 118.737 120.500 0.083 0.000 2.115 81 R HA -0.075 4.264 4.340 -0.002 0.000 0.226 81 R C 2.132 178.464 176.300 0.053 0.000 1.100 81 R CA 1.509 57.642 56.100 0.056 0.000 0.980 81 R CB -0.332 30.016 30.300 0.080 0.000 0.875 81 R HN 0.580 nan 8.270 nan 0.000 0.445 82 M N 0.815 120.497 119.600 0.136 0.000 2.175 82 M HA -0.069 4.410 4.480 -0.002 0.000 0.264 82 M C 1.718 178.080 176.300 0.104 0.000 1.063 82 M CA 1.594 56.995 55.300 0.167 0.000 1.119 82 M CB -0.152 32.576 32.600 0.215 0.000 1.377 82 M HN 0.059 nan 8.290 nan 0.000 0.415 83 L N -0.355 120.915 121.223 0.079 0.000 2.093 83 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 83 L C 2.510 179.480 176.870 0.166 0.000 1.085 83 L CA 1.108 56.008 54.840 0.100 0.000 0.755 83 L CB -1.003 41.064 42.059 0.014 0.000 0.904 83 L HN 0.437 nan 8.230 nan 0.000 0.435 84 A N -0.612 122.260 122.820 0.086 0.000 1.898 84 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 84 A C 2.299 179.927 177.584 0.074 0.000 1.181 84 A CA 1.430 53.501 52.037 0.056 0.000 0.620 84 A CB -0.687 18.321 19.000 0.014 0.000 0.819 84 A HN 0.176 nan 8.150 nan 0.000 0.442 85 V N -0.216 119.699 119.914 0.002 0.000 2.427 85 V HA -0.204 3.915 4.120 -0.002 0.000 0.248 85 V C 2.716 178.987 176.094 0.295 0.000 1.051 85 V CA 2.412 64.737 62.300 0.042 0.000 1.048 85 V CB -1.131 30.452 31.823 -0.399 0.000 0.666 85 V HN 0.596 nan 8.190 nan 0.000 0.456 86 T N -0.581 114.114 114.554 0.235 0.000 2.777 86 T HA -0.226 4.123 4.350 -0.002 0.000 0.266 86 T C 1.965 176.863 174.700 0.330 0.000 1.040 86 T CA 1.745 64.024 62.100 0.298 0.000 1.141 86 T CB -0.162 68.855 68.868 0.247 0.000 0.868 86 T HN 0.437 nan 8.240 nan 0.000 0.444 87 K N -0.380 120.208 120.400 0.313 0.000 2.057 87 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 87 K C 2.172 178.686 176.600 -0.144 0.000 1.049 87 K CA 1.357 57.642 56.287 -0.003 0.000 0.931 87 K CB -0.242 32.078 32.500 -0.301 0.000 0.714 87 K HN 0.480 nan 8.250 nan 0.000 0.440 88 W N 0.887 122.124 121.300 -0.105 0.000 2.355 88 W HA -0.258 4.401 4.660 -0.002 0.000 0.309 88 W C 1.687 178.193 176.519 -0.021 0.000 1.206 88 W CA 1.544 58.845 57.345 -0.073 0.000 1.284 88 W CB -0.749 28.722 29.460 0.019 0.000 1.145 88 W HN 0.125 nan 8.180 nan 0.000 0.502 89 F N 1.324 120.988 119.950 -0.478 0.000 2.095 89 F HA -0.236 4.290 4.527 -0.002 0.000 0.298 89 F C 2.113 177.571 175.800 -0.571 0.000 1.104 89 F CA 2.147 59.693 58.000 -0.755 0.000 1.232 89 F CB -0.867 37.968 39.000 -0.275 0.000 0.987 89 F HN -0.163 nan 8.300 nan 0.000 0.475 90 I N 0.654 120.891 120.570 -0.556 0.000 2.264 90 I HA -0.270 3.899 4.170 -0.002 0.000 0.248 90 I C 2.754 178.499 176.117 -0.620 0.000 1.111 90 I CA 1.777 62.708 61.300 -0.615 0.000 1.382 90 I CB -1.940 35.871 38.000 -0.316 0.000 1.060 90 I HN 0.380 nan 8.210 nan 0.000 0.418 91 S N 0.317 115.573 115.700 -0.741 0.000 2.442 91 S HA -0.159 4.310 4.470 -0.002 0.000 0.236 91 S C 1.990 176.390 174.600 -0.333 0.000 1.007 91 S CA 1.558 59.388 58.200 -0.617 0.000 0.965 91 S CB -0.967 61.821 63.200 -0.686 0.000 0.773 91 S HN 0.627 nan 8.310 nan 0.000 0.504 92 T N 0.467 114.661 114.554 -0.600 0.000 3.023 92 T HA 0.189 4.538 4.350 -0.002 0.000 0.266 92 T C 1.790 176.106 174.700 -0.641 0.000 1.093 92 T CA 0.667 62.405 62.100 -0.604 0.000 1.129 92 T CB -0.732 67.600 68.868 -0.892 0.000 0.899 92 T HN 0.414 nan 8.240 nan 0.000 0.491 93 L N 0.682 121.502 121.223 -0.672 0.000 2.042 93 L HA -0.058 4.281 4.340 -0.002 0.000 0.210 93 L C 3.004 179.692 176.870 -0.304 0.000 1.076 93 L CA 1.797 56.252 54.840 -0.642 0.000 0.749 93 L CB -0.633 40.921 42.059 -0.842 0.000 0.893 93 L HN 0.274 nan 8.230 nan 0.000 0.432 94 K N -0.011 120.393 120.400 0.007 0.000 2.097 94 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 94 K C 2.249 178.758 176.600 -0.153 0.000 1.049 94 K CA 1.576 57.943 56.287 0.132 0.000 0.933 94 K CB 0.072 32.673 32.500 0.168 0.000 0.717 94 K HN 0.155 nan 8.250 nan 0.000 0.442 95 S N 0.983 116.505 115.700 -0.295 0.000 2.355 95 S HA -0.122 4.347 4.470 -0.002 0.000 0.222 95 S C 1.860 175.747 174.600 -1.188 0.000 1.031 95 S CA 0.996 58.870 58.200 -0.544 0.000 0.993 95 S CB -0.179 62.829 63.200 -0.320 0.000 0.859 95 S HN 0.363 nan 8.310 nan 0.000 0.453 96 Q N -0.079 119.063 119.800 -1.096 0.000 2.061 96 Q HA -0.097 4.242 4.340 -0.002 0.000 0.204 96 Q C 1.322 176.578 176.000 -1.240 0.000 0.984 96 Q CA 1.540 56.519 55.803 -1.373 0.000 0.846 96 Q CB -0.289 27.416 28.738 -1.722 0.000 0.902 96 Q HN 0.739 nan 8.270 nan 0.000 0.421 97 Y N -2.513 117.520 120.300 -0.444 0.000 2.444 97 Y HA 0.128 4.677 4.550 -0.002 0.000 0.249 97 Y C 1.777 177.630 175.900 -0.077 0.000 1.134 97 Y CA -0.403 57.562 58.100 -0.225 0.000 1.261 97 Y CB 0.633 38.953 38.460 -0.232 0.000 1.143 97 Y HN 0.077 nan 8.280 nan 0.000 0.523 98 C N -1.755 117.520 119.300 -0.041 0.000 3.559 98 C HA 0.140 4.599 4.460 -0.002 0.000 0.314 98 C C 2.387 177.315 174.990 -0.102 0.000 1.419 98 C CA 0.082 59.099 59.018 -0.003 0.000 1.775 98 C CB -0.389 27.383 27.740 0.054 0.000 2.430 98 C HN 0.387 nan 8.230 nan 0.000 0.686 99 S N 1.965 117.509 115.700 -0.260 0.000 2.374 99 S HA -0.198 4.271 4.470 -0.002 0.000 0.227 99 S C 1.970 176.492 174.600 -0.130 0.000 1.037 99 S CA 1.652 59.711 58.200 -0.235 0.000 1.024 99 S CB -0.156 62.788 63.200 -0.427 0.000 0.861 99 S HN 0.567 nan 8.310 nan 0.000 0.456 100 R N 1.527 121.959 120.500 -0.112 0.000 2.115 100 R HA 0.142 4.481 4.340 -0.002 0.000 0.226 100 R C 1.891 178.189 176.300 -0.004 0.000 1.100 100 R CA 0.996 57.075 56.100 -0.035 0.000 0.980 100 R CB -0.648 29.660 30.300 0.012 0.000 0.875 100 R HN 0.372 nan 8.270 nan 0.000 0.445 101 N N 0.439 119.141 118.700 0.004 0.000 2.149 101 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 101 N C 1.238 176.745 175.510 -0.004 0.000 1.019 101 N CA 1.456 54.516 53.050 0.016 0.000 0.857 101 N CB 0.037 38.535 38.487 0.019 0.000 0.997 101 N HN 0.376 nan 8.380 nan 0.000 0.426 102 E N -0.433 119.757 120.200 -0.017 0.000 2.051 102 E HA -0.069 4.280 4.350 -0.002 0.000 0.189 102 E C 1.857 178.453 176.600 -0.007 0.000 0.979 102 E CA 1.339 57.730 56.400 -0.015 0.000 0.803 102 E CB -0.040 29.652 29.700 -0.014 0.000 0.761 102 E HN 0.436 nan 8.360 nan 0.000 0.451 103 S N 0.204 115.897 115.700 -0.011 0.000 2.478 103 S HA 0.065 4.533 4.470 -0.002 0.000 0.222 103 S C 1.828 176.428 174.600 0.000 0.000 1.008 103 S CA 0.319 58.515 58.200 -0.007 0.000 0.928 103 S CB 0.043 63.230 63.200 -0.022 0.000 0.781 103 S HN 0.126 nan 8.310 nan 0.000 0.518 104 L N -0.205 121.021 121.223 0.006 0.000 2.749 104 L HA 0.484 4.823 4.340 -0.002 0.000 0.242 104 L C 1.863 178.754 176.870 0.035 0.000 1.103 104 L CA 0.383 55.236 54.840 0.022 0.000 0.906 104 L CB 0.144 42.218 42.059 0.026 0.000 1.228 104 L HN 0.541 nan 8.230 nan 0.000 0.517 105 G N 0.608 109.423 108.800 0.025 0.000 2.238 105 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 105 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 105 G C 0.239 175.162 174.900 0.039 0.000 0.996 105 G CA 0.148 45.263 45.100 0.024 0.000 0.632 105 G HN 0.528 nan 8.290 nan 0.000 0.503 106 S N -1.199 114.536 115.700 0.059 0.000 2.643 106 S HA 0.567 5.036 4.470 -0.002 0.000 0.266 106 S C -1.016 173.639 174.600 0.091 0.000 1.130 106 S CA 0.197 58.449 58.200 0.087 0.000 0.817 106 S CB 1.772 65.036 63.200 0.107 0.000 1.107 106 S HN 1.037 nan 8.310 nan 0.000 0.471 107 E N 0.988 121.261 120.200 0.121 0.000 2.383 107 E HA 0.553 4.902 4.350 -0.002 0.000 0.264 107 E C -0.654 176.001 176.600 0.092 0.000 1.050 107 E CA 0.249 56.715 56.400 0.111 0.000 0.896 107 E CB 0.539 30.316 29.700 0.129 0.000 0.982 107 E HN 0.555 nan 8.360 nan 0.000 0.424 108 K N 2.223 122.670 120.400 0.078 0.000 2.439 108 K HA 0.303 4.622 4.320 -0.002 0.000 0.260 108 K C -0.840 175.777 176.600 0.028 0.000 1.032 108 K CA -1.149 55.164 56.287 0.044 0.000 0.882 108 K CB 1.487 34.002 32.500 0.026 0.000 1.420 108 K HN 0.321 nan 8.250 nan 0.000 0.455 109 K N 3.395 123.784 120.400 -0.018 0.000 2.349 109 K HA 0.162 4.481 4.320 -0.002 0.000 0.289 109 K C -2.208 174.350 176.600 -0.071 0.000 1.064 109 K CA -1.399 54.862 56.287 -0.043 0.000 0.947 109 K CB 0.515 32.972 32.500 -0.073 0.000 1.007 109 K HN 0.214 nan 8.250 nan 0.000 0.478 110 P HA 0.068 nan 4.420 nan 0.000 0.276 110 P C -0.455 176.704 177.300 -0.235 0.000 1.252 110 P CA -0.395 62.622 63.100 -0.139 0.000 0.802 110 P CB 0.794 32.369 31.700 -0.208 0.000 1.035 111 L N 1.471 122.483 121.223 -0.352 0.000 2.416 111 L HA 0.161 4.500 4.340 -0.002 0.000 0.272 111 L C 1.402 178.026 176.870 -0.410 0.000 1.161 111 L CA -0.039 54.468 54.840 -0.554 0.000 0.845 111 L CB -0.367 41.043 42.059 -1.082 0.000 1.119 111 L HN 0.461 nan 8.230 nan 0.000 0.464 112 N N 4.484 123.032 118.700 -0.252 0.000 2.405 112 N HA 0.191 4.930 4.740 -0.002 0.000 0.260 112 N C -2.374 173.217 175.510 0.134 0.000 1.152 112 N CA -1.436 51.587 53.050 -0.044 0.000 0.948 112 N CB 0.899 39.424 38.487 0.063 0.000 1.111 112 N HN 0.287 nan 8.380 nan 0.000 0.485 113 P HA -0.003 nan 4.420 nan 0.000 0.267 113 P C -0.709 176.763 177.300 0.287 0.000 1.200 113 P CA 0.101 63.321 63.100 0.200 0.000 0.772 113 P CB 0.284 31.967 31.700 -0.029 0.000 0.855 114 F N 1.038 121.124 119.950 0.227 0.000 2.371 114 F HA 0.480 5.006 4.527 -0.002 0.000 0.329 114 F C 0.051 175.759 175.800 -0.153 0.000 1.107 114 F CA -1.774 56.172 58.000 -0.091 0.000 1.137 114 F CB -0.091 38.767 39.000 -0.238 0.000 1.214 114 F HN 0.060 nan 8.300 nan 0.000 0.536 115 L N 3.593 124.727 121.223 -0.149 0.000 2.559 115 L HA 0.391 4.730 4.340 -0.002 0.000 0.274 115 L C 0.966 177.553 176.870 -0.471 0.000 1.205 115 L CA 1.377 56.022 54.840 -0.326 0.000 0.907 115 L CB 0.107 41.889 42.059 -0.462 0.000 1.153 115 L HN 1.120 nan 8.230 nan 0.000 0.490 116 G N 2.570 111.197 108.800 -0.289 0.000 2.194 116 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.236 116 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.236 116 G C 0.358 175.239 174.900 -0.030 0.000 0.987 116 G CA 0.197 45.326 45.100 0.050 0.000 0.635 116 G HN 0.821 nan 8.290 nan 0.000 0.520 117 E N 0.548 120.460 120.200 -0.481 0.000 2.452 117 E HA 0.400 4.749 4.350 -0.002 0.000 0.261 117 E C 0.269 176.770 176.600 -0.165 0.000 0.987 117 E CA 0.101 56.088 56.400 -0.688 0.000 0.926 117 E CB 0.139 29.098 29.700 -1.235 0.000 0.934 117 E HN 0.441 nan 8.360 nan 0.000 0.452 118 L N 4.174 125.410 121.223 0.022 0.000 2.341 118 L HA 0.593 4.932 4.340 -0.002 0.000 0.267 118 L C -0.857 176.199 176.870 0.310 0.000 1.009 118 L CA -1.094 53.851 54.840 0.175 0.000 0.819 118 L CB 1.450 43.613 42.059 0.173 0.000 1.323 118 L HN 0.535 nan 8.230 nan 0.000 0.425 119 F N 3.104 123.150 119.950 0.160 0.000 2.617 119 F HA 0.655 5.181 4.527 -0.002 0.000 0.325 119 F C -0.879 174.976 175.800 0.093 0.000 1.179 119 F CA -0.773 57.289 58.000 0.104 0.000 0.965 119 F CB 1.587 40.614 39.000 0.045 0.000 1.232 119 F HN 0.145 nan 8.300 nan 0.000 0.461 120 V N 3.018 122.630 119.914 -0.503 0.000 3.040 120 V HA 1.121 5.240 4.120 -0.002 0.000 0.312 120 V C -0.530 175.177 176.094 -0.646 0.000 1.115 120 V CA -0.091 61.931 62.300 -0.464 0.000 0.998 120 V CB 1.249 32.963 31.823 -0.181 0.000 1.042 120 V HN 1.299 nan 8.190 nan 0.000 0.433 121 G N 1.969 110.444 108.800 -0.543 0.000 2.428 121 G HA2 0.699 4.658 3.960 -0.002 0.000 0.304 121 G HA3 0.699 4.658 3.960 -0.002 0.000 0.304 121 G C -1.573 173.059 174.900 -0.448 0.000 1.303 121 G CA -0.381 44.420 45.100 -0.499 0.000 0.825 121 G HN 1.410 nan 8.290 nan 0.000 0.484 122 K N -1.218 118.917 120.400 -0.442 0.000 2.568 122 K HA 0.454 4.773 4.320 -0.002 0.000 0.273 122 K C -1.788 174.628 176.600 -0.306 0.000 0.951 122 K CA -1.085 55.018 56.287 -0.308 0.000 0.854 122 K CB 1.962 34.382 32.500 -0.133 0.000 1.424 122 K HN 0.495 nan 8.250 nan 0.000 0.427 123 W N 2.709 123.973 121.300 -0.059 0.000 2.291 123 W HA 0.212 4.871 4.660 -0.002 0.000 0.312 123 W C 0.398 176.941 176.519 0.041 0.000 1.061 123 W CA -0.296 57.051 57.345 0.003 0.000 1.296 123 W CB 1.416 30.884 29.460 0.013 0.000 1.223 123 W HN 0.862 nan 8.180 nan 0.000 0.421 124 E N 1.945 122.266 120.200 0.202 0.000 2.274 124 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 124 E C 0.428 177.152 176.600 0.207 0.000 0.996 124 E CA 0.434 56.931 56.400 0.162 0.000 0.840 124 E CB 0.069 29.825 29.700 0.095 0.000 0.772 124 E HN 0.383 nan 8.360 nan 0.000 0.491 125 N N 1.094 119.952 118.700 0.263 0.000 2.714 125 N HA -0.221 4.518 4.740 -0.002 0.000 0.252 125 N C 0.259 175.860 175.510 0.153 0.000 1.014 125 N CA 0.867 54.090 53.050 0.289 0.000 0.735 125 N CB -0.815 37.944 38.487 0.453 0.000 0.924 125 N HN 0.345 nan 8.380 nan 0.000 0.540 126 K N 0.466 120.920 120.400 0.090 0.000 2.152 126 K HA -0.163 4.155 4.320 -0.002 0.000 0.206 126 K C 1.189 177.748 176.600 -0.069 0.000 1.048 126 K CA 1.319 57.619 56.287 0.021 0.000 0.933 126 K CB 0.046 32.556 32.500 0.017 0.000 0.721 126 K HN 0.259 nan 8.250 nan 0.000 0.447 127 E N -0.226 119.885 120.200 -0.149 0.000 2.482 127 E HA -0.035 4.314 4.350 -0.002 0.000 0.196 127 E C -0.226 175.944 176.600 -0.717 0.000 1.047 127 E CA 0.705 56.873 56.400 -0.387 0.000 0.869 127 E CB 0.117 29.551 29.700 -0.443 0.000 0.836 127 E HN 0.279 nan 8.360 nan 0.000 0.520 128 H N -0.410 118.513 119.070 -0.245 0.000 2.761 128 H HA 0.118 4.673 4.556 -0.002 0.000 0.263 128 H C -1.915 173.276 175.328 -0.229 0.000 1.292 128 H CA -1.750 54.020 56.048 -0.463 0.000 1.540 128 H CB 1.172 30.143 29.762 -1.318 0.000 1.569 128 H HN 0.019 nan 8.280 nan 0.000 0.510 129 P HA -0.200 nan 4.420 nan 0.000 0.219 129 P C 1.307 178.685 177.300 0.130 0.000 1.146 129 P CA 1.182 64.314 63.100 0.053 0.000 0.808 129 P CB 0.465 32.179 31.700 0.023 0.000 0.779 130 E N -0.861 119.418 120.200 0.131 0.000 2.347 130 E HA -0.138 4.210 4.350 -0.002 0.000 0.196 130 E C 1.650 178.557 176.600 0.512 0.000 1.008 130 E CA 0.777 57.327 56.400 0.250 0.000 0.852 130 E CB -0.916 28.880 29.700 0.160 0.000 0.783 130 E HN 0.163 nan 8.360 nan 0.000 0.505 131 F N 1.980 122.070 119.950 0.234 0.000 2.098 131 F HA 0.228 4.754 4.527 -0.002 0.000 0.294 131 F C 1.883 177.800 175.800 0.196 0.000 1.107 131 F CA 1.036 59.191 58.000 0.259 0.000 1.234 131 F CB -0.999 38.138 39.000 0.228 0.000 1.002 131 F HN 0.261 nan 8.300 nan 0.000 0.472 132 G N 0.163 109.191 108.800 0.379 0.000 2.756 132 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.678 132 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.678 132 G C -0.351 174.696 174.900 0.245 0.000 1.349 132 G CA -0.371 44.880 45.100 0.251 0.000 0.847 132 G HN 0.359 nan 8.290 nan 0.000 0.548 133 E N -0.349 119.964 120.200 0.187 0.000 2.338 133 E HA 0.488 4.837 4.350 -0.002 0.000 0.272 133 E C -0.146 176.544 176.600 0.150 0.000 1.029 133 E CA 0.101 56.602 56.400 0.168 0.000 0.872 133 E CB 0.428 30.203 29.700 0.126 0.000 1.015 133 E HN 0.443 nan 8.360 nan 0.000 0.417 134 T N 3.881 118.538 114.554 0.171 0.000 2.786 134 T HA 0.311 4.659 4.350 -0.002 0.000 0.283 134 T C -0.644 174.079 174.700 0.037 0.000 0.992 134 T CA -0.606 61.568 62.100 0.124 0.000 0.954 134 T CB 1.173 70.149 68.868 0.180 0.000 0.934 134 T HN 0.230 nan 8.240 nan 0.000 0.440 135 V N 4.558 124.273 119.914 -0.331 0.000 2.539 135 V HA 0.546 4.665 4.120 -0.002 0.000 0.292 135 V C -0.256 175.470 176.094 -0.614 0.000 1.045 135 V CA -0.863 61.079 62.300 -0.596 0.000 0.945 135 V CB 1.509 32.681 31.823 -1.085 0.000 0.993 135 V HN 0.677 nan 8.190 nan 0.000 0.464 136 L N 6.380 127.336 121.223 -0.445 0.000 2.333 136 L HA 0.675 5.014 4.340 -0.002 0.000 0.280 136 L C -1.016 175.629 176.870 -0.375 0.000 1.004 136 L CA 0.066 54.726 54.840 -0.300 0.000 0.820 136 L CB 1.281 43.226 42.059 -0.190 0.000 1.247 136 L HN 0.547 nan 8.230 nan 0.000 0.416 137 L N 4.471 125.534 121.223 -0.265 0.000 2.376 137 L HA 0.643 4.981 4.340 -0.002 0.000 0.275 137 L C -0.409 176.596 176.870 0.225 0.000 0.987 137 L CA -0.432 54.301 54.840 -0.178 0.000 0.828 137 L CB 1.914 43.687 42.059 -0.477 0.000 1.249 137 L HN 0.691 nan 8.230 nan 0.000 0.409 138 S N 2.780 118.688 115.700 0.348 0.000 2.557 138 S HA 0.525 4.994 4.470 -0.002 0.000 0.291 138 S C -1.230 173.589 174.600 0.364 0.000 1.116 138 S CA -0.492 57.924 58.200 0.361 0.000 0.992 138 S CB 1.785 65.181 63.200 0.326 0.000 1.028 138 S HN 0.714 nan 8.310 nan 0.000 0.484 139 E N 2.810 123.123 120.200 0.189 0.000 2.292 139 E HA 0.342 4.691 4.350 -0.002 0.000 0.272 139 E C -1.398 175.134 176.600 -0.113 0.000 0.881 139 E CA -0.674 55.781 56.400 0.092 0.000 0.754 139 E CB 1.422 31.267 29.700 0.241 0.000 1.201 139 E HN 0.464 nan 8.360 nan 0.000 0.425 140 Q N 3.312 123.040 119.800 -0.121 0.000 2.369 140 Q HA 0.144 4.483 4.340 -0.002 0.000 0.247 140 Q C 0.375 176.251 176.000 -0.208 0.000 1.083 140 Q CA 0.052 55.748 55.803 -0.178 0.000 0.905 140 Q CB 1.030 29.650 28.738 -0.195 0.000 1.305 140 Q HN 0.527 nan 8.270 nan 0.000 0.465 141 V N 0.537 120.222 119.914 -0.382 0.000 3.541 141 V HA 0.301 4.420 4.120 -0.002 0.000 0.267 141 V C 0.472 176.365 176.094 -0.336 0.000 1.213 141 V CA 0.494 62.465 62.300 -0.548 0.000 1.149 141 V CB 0.078 31.019 31.823 -1.471 0.000 0.822 141 V HN 0.467 nan 8.190 nan 0.000 0.462 142 S N -1.534 114.051 115.700 -0.192 0.000 2.535 142 S HA 0.552 5.021 4.470 -0.002 0.000 0.272 142 S C -0.211 174.408 174.600 0.031 0.000 1.149 142 S CA -0.112 58.078 58.200 -0.017 0.000 0.888 142 S CB 1.826 65.051 63.200 0.042 0.000 1.110 142 S HN 0.561 nan 8.310 nan 0.000 0.463 143 H N 2.249 121.312 119.070 -0.011 0.000 2.695 143 H HA 0.393 4.948 4.556 -0.002 0.000 0.267 143 H C 0.129 175.507 175.328 0.083 0.000 0.973 143 H CA 0.858 56.916 56.048 0.016 0.000 1.223 143 H CB 0.319 30.088 29.762 0.012 0.000 1.442 143 H HN 0.630 nan 8.280 nan 0.000 0.478 144 H N 2.174 121.217 119.070 -0.044 0.000 2.645 144 H HA 0.331 4.886 4.556 -0.002 0.000 0.257 144 H C -2.384 172.928 175.328 -0.026 0.000 1.269 144 H CA -2.088 53.910 56.048 -0.084 0.000 1.409 144 H CB 0.531 30.285 29.762 -0.013 0.000 1.434 144 H HN 0.307 nan 8.280 nan 0.000 0.505 145 P HA 0.343 nan 4.420 nan 0.000 0.281 145 P C -2.912 174.317 177.300 -0.118 0.000 1.281 145 P CA -2.180 60.784 63.100 -0.227 0.000 0.811 145 P CB 1.081 32.647 31.700 -0.224 0.000 1.154 146 P HA 0.156 nan 4.420 nan 0.000 0.271 146 P C -0.855 176.419 177.300 -0.043 0.000 1.226 146 P CA 0.325 63.376 63.100 -0.081 0.000 0.765 146 P CB 0.417 32.063 31.700 -0.090 0.000 0.835 147 V N 3.995 123.878 119.914 -0.052 0.000 2.668 147 V HA 0.373 4.492 4.120 -0.002 0.000 0.304 147 V C -0.192 175.822 176.094 -0.133 0.000 1.071 147 V CA -0.394 61.878 62.300 -0.046 0.000 0.894 147 V CB 2.413 34.200 31.823 -0.059 0.000 1.008 147 V HN 0.370 nan 8.190 nan 0.000 0.425 148 T N 3.978 118.504 114.554 -0.046 0.000 2.779 148 T HA 0.788 5.137 4.350 -0.002 0.000 0.280 148 T C -0.032 174.637 174.700 -0.052 0.000 0.987 148 T CA -0.278 61.790 62.100 -0.053 0.000 0.966 148 T CB 1.723 70.630 68.868 0.066 0.000 0.933 148 T HN 0.972 nan 8.240 nan 0.000 0.442 149 A N 3.254 125.862 122.820 -0.353 0.000 2.340 149 A HA 0.994 5.313 4.320 -0.002 0.000 0.331 149 A C -0.907 176.276 177.584 -0.668 0.000 1.140 149 A CA -0.825 50.772 52.037 -0.734 0.000 0.801 149 A CB 0.651 18.849 19.000 -1.336 0.000 1.234 149 A HN 0.839 nan 8.150 nan 0.000 0.469 150 F N -0.985 118.737 119.950 -0.381 0.000 2.686 150 F HA 0.831 5.357 4.527 -0.002 0.000 0.311 150 F C -0.474 175.417 175.800 0.152 0.000 1.128 150 F CA -0.828 57.165 58.000 -0.012 0.000 0.946 150 F CB 1.392 40.396 39.000 0.006 0.000 1.336 150 F HN 0.567 nan 8.300 nan 0.000 0.457 151 S N 1.217 117.068 115.700 0.251 0.000 2.546 151 S HA 0.808 5.277 4.470 -0.002 0.000 0.272 151 S C -1.674 172.934 174.600 0.012 0.000 1.140 151 S CA -0.524 57.653 58.200 -0.038 0.000 0.920 151 S CB 1.151 63.844 63.200 -0.846 0.000 1.083 151 S HN 0.692 nan 8.310 nan 0.000 0.476 152 I N 5.408 126.037 120.570 0.098 0.000 2.447 152 I HA 0.546 4.715 4.170 -0.002 0.000 0.287 152 I C -1.207 175.010 176.117 0.166 0.000 1.023 152 I CA -0.743 60.553 61.300 -0.008 0.000 1.083 152 I CB 1.382 39.342 38.000 -0.067 0.000 1.245 152 I HN 0.649 nan 8.210 nan 0.000 0.434 153 F N 4.045 124.024 119.950 0.047 0.000 2.588 153 F HA 0.554 5.080 4.527 -0.002 0.000 0.310 153 F C -0.826 175.054 175.800 0.134 0.000 1.082 153 F CA -0.892 57.172 58.000 0.106 0.000 0.929 153 F CB 1.376 40.402 39.000 0.044 0.000 1.254 153 F HN 0.275 nan 8.300 nan 0.000 0.455 154 N N 2.454 121.332 118.700 0.298 0.000 2.569 154 N HA 0.162 4.901 4.740 -0.002 0.000 0.254 154 N C -0.459 175.159 175.510 0.180 0.000 1.004 154 N CA -0.238 52.929 53.050 0.194 0.000 0.904 154 N CB 1.077 39.636 38.487 0.120 0.000 1.165 154 N HN 0.779 nan 8.380 nan 0.000 0.513 155 D N 2.428 122.969 120.400 0.235 0.000 2.144 155 D HA -0.162 4.477 4.640 -0.002 0.000 0.199 155 D C 1.588 177.950 176.300 0.103 0.000 0.984 155 D CA 1.134 55.240 54.000 0.177 0.000 0.834 155 D CB 0.389 41.311 40.800 0.203 0.000 0.955 155 D HN 0.609 nan 8.370 nan 0.000 0.465 156 K N 0.402 120.866 120.400 0.108 0.000 2.032 156 K HA -0.096 4.223 4.320 -0.002 0.000 0.209 156 K C 1.132 177.757 176.600 0.042 0.000 1.048 156 K CA 1.145 57.486 56.287 0.089 0.000 0.927 156 K CB 0.163 32.739 32.500 0.127 0.000 0.712 156 K HN 0.019 nan 8.250 nan 0.000 0.441 157 N N 0.627 119.320 118.700 -0.011 0.000 2.230 157 N HA 0.028 4.767 4.740 -0.002 0.000 0.202 157 N C -0.820 174.596 175.510 -0.156 0.000 1.119 157 N CA 0.186 53.158 53.050 -0.130 0.000 0.851 157 N CB 0.745 39.055 38.487 -0.296 0.000 0.990 157 N HN 0.147 nan 8.380 nan 0.000 0.497 158 K N 0.245 120.601 120.400 -0.073 0.000 3.150 158 K HA -0.117 4.202 4.320 -0.002 0.000 0.267 158 K C -0.952 175.575 176.600 -0.121 0.000 1.028 158 K CA 0.219 56.467 56.287 -0.064 0.000 0.753 158 K CB -1.771 30.690 32.500 -0.064 0.000 1.288 158 K HN -0.052 nan 8.250 nan 0.000 0.473 159 V N 1.730 121.554 119.914 -0.150 0.000 2.357 159 V HA 0.308 4.427 4.120 -0.002 0.000 0.284 159 V C 0.150 176.182 176.094 -0.103 0.000 1.018 159 V CA -0.407 61.725 62.300 -0.281 0.000 0.841 159 V CB 1.386 32.857 31.823 -0.586 0.000 0.991 159 V HN 0.307 nan 8.190 nan 0.000 0.437 160 K N 5.458 125.829 120.400 -0.049 0.000 2.422 160 K HA 0.861 5.180 4.320 -0.002 0.000 0.251 160 K C -1.572 175.095 176.600 0.112 0.000 0.933 160 K CA -0.837 55.527 56.287 0.128 0.000 0.798 160 K CB 3.145 35.728 32.500 0.138 0.000 1.238 160 K HN 0.546 nan 8.250 nan 0.000 0.428 161 L N 2.111 123.461 121.223 0.212 0.000 2.381 161 L HA 0.444 4.782 4.340 -0.002 0.000 0.268 161 L C -1.654 175.289 176.870 0.122 0.000 0.997 161 L CA -0.274 54.667 54.840 0.167 0.000 0.818 161 L CB 2.173 44.394 42.059 0.269 0.000 1.310 161 L HN 1.002 nan 8.230 nan 0.000 0.416 162 Q N 3.656 123.488 119.800 0.053 0.000 2.377 162 Q HA 0.899 5.238 4.340 -0.002 0.000 0.279 162 Q C -1.223 174.642 176.000 -0.226 0.000 1.049 162 Q CA -0.681 55.107 55.803 -0.024 0.000 0.825 162 Q CB 2.632 31.435 28.738 0.108 0.000 1.401 162 Q HN 0.859 nan 8.270 nan 0.000 0.404 163 G N 0.622 109.021 108.800 -0.669 0.000 2.430 163 G HA2 0.509 4.467 3.960 -0.002 0.000 0.300 163 G HA3 0.509 4.467 3.960 -0.002 0.000 0.300 163 G C -2.183 171.977 174.900 -1.232 0.000 1.330 163 G CA -0.219 44.371 45.100 -0.851 0.000 0.813 163 G HN 0.980 nan 8.290 nan 0.000 0.487 164 Y N -0.866 118.981 120.300 -0.755 0.000 2.625 164 Y HA 0.836 5.385 4.550 -0.002 0.000 0.338 164 Y C -1.177 174.752 175.900 0.048 0.000 1.123 164 Y CA -1.387 56.478 58.100 -0.391 0.000 1.046 164 Y CB 2.037 40.374 38.460 -0.205 0.000 1.299 164 Y HN 0.725 nan 8.280 nan 0.000 0.464 165 N N 1.485 120.343 118.700 0.264 0.000 2.331 165 N HA 0.453 5.192 4.740 -0.002 0.000 0.280 165 N C -2.142 173.512 175.510 0.240 0.000 1.155 165 N CA -0.427 52.757 53.050 0.224 0.000 0.822 165 N CB 2.945 41.632 38.487 0.333 0.000 1.619 165 N HN 0.993 nan 8.380 nan 0.000 0.476 166 Q N 1.792 121.729 119.800 0.229 0.000 2.575 166 Q HA 0.598 4.937 4.340 -0.002 0.000 0.290 166 Q C -1.176 174.954 176.000 0.217 0.000 0.963 166 Q CA -0.906 55.001 55.803 0.174 0.000 0.783 166 Q CB 1.954 30.784 28.738 0.153 0.000 1.467 166 Q HN 0.600 nan 8.270 nan 0.000 0.402 167 I N -2.723 117.924 120.570 0.129 0.000 3.174 167 I HA 0.707 4.876 4.170 -0.002 0.000 0.313 167 I C -1.545 174.629 176.117 0.096 0.000 1.155 167 I CA -1.225 60.194 61.300 0.198 0.000 0.977 167 I CB 2.776 40.851 38.000 0.125 0.000 1.248 167 I HN 0.545 nan 8.210 nan 0.000 0.453 168 K N 2.288 122.806 120.400 0.197 0.000 2.471 168 K HA 0.797 5.116 4.320 -0.002 0.000 0.252 168 K C -1.306 175.374 176.600 0.133 0.000 0.938 168 K CA -0.673 55.690 56.287 0.128 0.000 0.796 168 K CB 2.388 35.003 32.500 0.192 0.000 1.161 168 K HN 0.854 nan 8.250 nan 0.000 0.425 169 A N 1.424 124.308 122.820 0.106 0.000 2.413 169 A HA 0.840 5.159 4.320 -0.002 0.000 0.307 169 A C -0.889 176.778 177.584 0.138 0.000 1.087 169 A CA -0.653 51.416 52.037 0.054 0.000 0.750 169 A CB 1.514 20.494 19.000 -0.034 0.000 1.296 169 A HN 0.687 nan 8.150 nan 0.000 0.423 170 S N -0.232 115.460 115.700 -0.014 0.000 2.547 170 S HA 0.786 5.255 4.470 -0.002 0.000 0.270 170 S C -1.229 173.274 174.600 -0.160 0.000 1.150 170 S CA -0.609 57.651 58.200 0.101 0.000 0.850 170 S CB 0.709 63.998 63.200 0.148 0.000 1.118 170 S HN 0.526 nan 8.310 nan 0.000 0.461 171 F N 1.903 121.874 119.950 0.034 0.000 2.422 171 F HA 0.614 5.140 4.527 -0.002 0.000 0.333 171 F C 1.398 177.198 175.800 -0.001 0.000 1.095 171 F CA -0.282 57.692 58.000 -0.044 0.000 1.038 171 F CB 2.103 41.022 39.000 -0.135 0.000 1.156 171 F HN 0.862 nan 8.300 nan 0.000 0.483 172 T N -1.279 113.375 114.554 0.165 0.000 2.824 172 T HA 0.285 4.634 4.350 -0.002 0.000 0.277 172 T C 0.990 175.746 174.700 0.093 0.000 0.975 172 T CA -0.810 61.348 62.100 0.096 0.000 0.966 172 T CB 1.019 69.914 68.868 0.046 0.000 1.054 172 T HN 0.624 nan 8.240 nan 0.000 0.533 173 K N 0.396 120.828 120.400 0.054 0.000 2.211 173 K HA -0.049 4.270 4.320 -0.002 0.000 0.203 173 K C 2.287 178.904 176.600 0.028 0.000 1.050 173 K CA 1.290 57.596 56.287 0.032 0.000 0.945 173 K CB -0.187 32.325 32.500 0.020 0.000 0.732 173 K HN 0.732 nan 8.250 nan 0.000 0.451 174 S N 0.710 116.433 115.700 0.038 0.000 2.650 174 S HA 0.101 4.570 4.470 -0.002 0.000 0.219 174 S C 0.806 175.444 174.600 0.063 0.000 0.960 174 S CA -0.043 58.182 58.200 0.041 0.000 0.925 174 S CB -0.515 62.706 63.200 0.035 0.000 0.775 174 S HN 0.358 nan 8.310 nan 0.000 0.525 175 L N -1.390 119.883 121.223 0.084 0.000 4.351 175 L HA -0.146 4.192 4.340 -0.002 0.000 0.410 175 L C 0.113 177.111 176.870 0.214 0.000 1.150 175 L CA 0.243 55.168 54.840 0.142 0.000 0.961 175 L CB -2.173 39.936 42.059 0.083 0.000 2.130 175 L HN 0.494 nan 8.230 nan 0.000 0.787 176 M N 1.353 121.038 119.600 0.140 0.000 2.185 176 M HA 0.487 4.966 4.480 -0.002 0.000 0.357 176 M C -0.295 176.018 176.300 0.022 0.000 1.260 176 M CA -0.056 55.291 55.300 0.079 0.000 1.124 176 M CB 1.140 33.750 32.600 0.017 0.000 1.600 176 M HN 0.160 nan 8.290 nan 0.000 0.467 177 L N 5.941 127.116 121.223 -0.079 0.000 2.261 177 L HA 0.468 4.807 4.340 -0.002 0.000 0.289 177 L C -0.752 175.999 176.870 -0.198 0.000 1.059 177 L CA 0.476 55.082 54.840 -0.390 0.000 0.816 177 L CB 0.518 42.287 42.059 -0.483 0.000 1.191 177 L HN 0.788 nan 8.230 nan 0.000 0.431 178 T N 4.741 119.187 114.554 -0.181 0.000 2.780 178 T HA 0.523 4.872 4.350 -0.002 0.000 0.294 178 T C -0.327 174.337 174.700 -0.060 0.000 0.949 178 T CA -0.286 61.777 62.100 -0.061 0.000 1.074 178 T CB 0.959 69.807 68.868 -0.033 0.000 0.910 178 T HN 0.352 nan 8.240 nan 0.000 0.501 179 V N 4.774 124.679 119.914 -0.015 0.000 2.487 179 V HA 0.424 4.543 4.120 -0.002 0.000 0.298 179 V C -0.139 175.980 176.094 0.040 0.000 1.028 179 V CA -0.972 61.333 62.300 0.007 0.000 0.860 179 V CB 1.818 33.635 31.823 -0.010 0.000 0.991 179 V HN 0.743 nan 8.190 nan 0.000 0.427 180 K N 4.161 124.620 120.400 0.098 0.000 2.307 180 K HA 0.533 4.852 4.320 -0.002 0.000 0.263 180 K C -0.592 176.104 176.600 0.160 0.000 0.973 180 K CA -0.572 55.764 56.287 0.081 0.000 0.846 180 K CB 2.036 34.597 32.500 0.101 0.000 1.100 180 K HN 0.649 nan 8.250 nan 0.000 0.438 181 Q N 2.014 121.847 119.800 0.056 0.000 2.260 181 Q HA 0.385 4.724 4.340 -0.002 0.000 0.242 181 Q C -0.815 175.205 176.000 0.034 0.000 0.932 181 Q CA -0.282 55.609 55.803 0.146 0.000 0.891 181 Q CB 0.899 29.706 28.738 0.114 0.000 1.222 181 Q HN 0.341 nan 8.270 nan 0.000 0.453 182 F N -0.400 119.598 119.950 0.081 0.000 2.577 182 F HA 0.692 5.218 4.527 -0.002 0.000 0.318 182 F C 0.644 176.424 175.800 -0.034 0.000 1.065 182 F CA 0.038 58.089 58.000 0.084 0.000 0.929 182 F CB 2.323 41.403 39.000 0.133 0.000 1.237 182 F HN 0.744 nan 8.300 nan 0.000 0.468 183 G N 1.349 110.161 108.800 0.021 0.000 2.498 183 G HA2 0.311 4.270 3.960 -0.002 0.000 0.651 183 G HA3 0.311 4.270 3.960 -0.002 0.000 0.651 183 G C -1.789 172.928 174.900 -0.306 0.000 1.284 183 G CA -0.600 44.111 45.100 -0.648 0.000 0.950 183 G HN 1.421 nan 8.290 nan 0.000 0.511 184 H N -2.757 116.054 119.070 -0.431 0.000 2.967 184 H HA 0.812 5.367 4.556 -0.002 0.000 0.318 184 H C -1.323 173.907 175.328 -0.163 0.000 1.375 184 H CA -0.114 55.840 56.048 -0.155 0.000 1.132 184 H CB 1.323 31.020 29.762 -0.108 0.000 1.848 184 H HN 0.852 nan 8.280 nan 0.000 0.524 185 T N 1.853 116.453 114.554 0.078 0.000 2.886 185 T HA 0.477 4.825 4.350 -0.002 0.000 0.292 185 T C -0.136 174.622 174.700 0.096 0.000 1.012 185 T CA -0.707 61.361 62.100 -0.053 0.000 0.982 185 T CB 1.499 70.166 68.868 -0.335 0.000 1.018 185 T HN 0.405 nan 8.240 nan 0.000 0.451 186 M N 3.217 122.865 119.600 0.081 0.000 2.311 186 M HA 0.548 5.027 4.480 -0.002 0.000 0.325 186 M C -1.330 175.036 176.300 0.110 0.000 1.061 186 M CA -0.965 54.416 55.300 0.135 0.000 0.957 186 M CB 2.029 34.716 32.600 0.145 0.000 1.646 186 M HN 0.342 nan 8.290 nan 0.000 0.434 187 L N 3.849 125.155 121.223 0.138 0.000 2.325 187 L HA 0.526 4.865 4.340 -0.002 0.000 0.281 187 L C -1.343 175.576 176.870 0.083 0.000 1.004 187 L CA 0.017 54.893 54.840 0.060 0.000 0.823 187 L CB 1.141 43.181 42.059 -0.032 0.000 1.236 187 L HN 0.529 nan 8.230 nan 0.000 0.415 188 D N 6.616 127.021 120.400 0.007 0.000 2.303 188 D HA 0.380 5.019 4.640 -0.002 0.000 0.236 188 D C -0.540 175.714 176.300 -0.077 0.000 1.068 188 D CA -0.101 53.902 54.000 0.005 0.000 0.830 188 D CB 2.303 43.105 40.800 0.004 0.000 1.109 188 D HN 0.340 nan 8.370 nan 0.000 0.496 189 I N 3.306 123.852 120.570 -0.041 0.000 2.428 189 I HA 0.128 4.297 4.170 -0.002 0.000 0.279 189 I C 1.076 177.142 176.117 -0.085 0.000 1.040 189 I CA -0.300 60.926 61.300 -0.124 0.000 1.171 189 I CB 0.189 38.131 38.000 -0.098 0.000 1.312 189 I HN 0.423 nan 8.210 nan 0.000 0.470 190 K N 2.960 123.299 120.400 -0.102 0.000 2.075 190 K HA -0.247 4.072 4.320 -0.002 0.000 0.144 190 K C 0.118 176.689 176.600 -0.048 0.000 1.038 190 K CA 1.863 58.105 56.287 -0.074 0.000 0.321 190 K CB -0.619 31.834 32.500 -0.078 0.000 0.709 190 K HN 0.481 nan 8.250 nan 0.000 0.762 191 D N 1.693 122.067 120.400 -0.043 0.000 2.349 191 D HA 0.050 4.689 4.640 -0.002 0.000 0.214 191 D C -0.003 176.269 176.300 -0.046 0.000 1.063 191 D CA 0.343 54.320 54.000 -0.038 0.000 0.847 191 D CB 0.292 41.071 40.800 -0.036 0.000 0.933 191 D HN 0.257 nan 8.370 nan 0.000 0.513 192 E N 0.485 120.660 120.200 -0.041 0.000 2.216 192 E HA 0.343 4.692 4.350 -0.002 0.000 0.279 192 E C -0.753 175.806 176.600 -0.068 0.000 0.997 192 E CA -0.266 56.092 56.400 -0.070 0.000 0.817 192 E CB 1.066 30.754 29.700 -0.020 0.000 1.096 192 E HN -0.221 nan 8.360 nan 0.000 0.393 193 S N 2.101 117.679 115.700 -0.203 0.000 2.600 193 S HA 0.556 5.025 4.470 -0.002 0.000 0.300 193 S C -1.567 172.788 174.600 -0.408 0.000 1.087 193 S CA -0.571 57.544 58.200 -0.140 0.000 0.965 193 S CB 0.739 63.897 63.200 -0.069 0.000 1.089 193 S HN 0.388 nan 8.310 nan 0.000 0.496 194 Y N 0.882 121.188 120.300 0.010 0.000 2.421 194 Y HA 0.584 5.133 4.550 -0.002 0.000 0.339 194 Y C -0.768 175.176 175.900 0.072 0.000 0.996 194 Y CA -0.912 57.213 58.100 0.041 0.000 1.046 194 Y CB 1.369 39.864 38.460 0.058 0.000 1.226 194 Y HN 0.475 nan 8.280 nan 0.000 0.445 195 L N 4.405 125.738 121.223 0.184 0.000 2.287 195 L HA 0.823 5.162 4.340 -0.002 0.000 0.287 195 L C -1.400 175.580 176.870 0.183 0.000 1.022 195 L CA -0.682 54.259 54.840 0.169 0.000 0.814 195 L CB 1.107 43.223 42.059 0.095 0.000 1.217 195 L HN 0.425 nan 8.230 nan 0.000 0.420 196 V N 3.383 123.418 119.914 0.202 0.000 2.495 196 V HA 0.648 4.766 4.120 -0.002 0.000 0.298 196 V C -0.010 176.209 176.094 0.207 0.000 1.031 196 V CA -0.385 62.011 62.300 0.160 0.000 0.871 196 V CB 1.923 33.877 31.823 0.219 0.000 0.988 196 V HN 0.862 nan 8.190 nan 0.000 0.432 197 T N 3.189 117.845 114.554 0.171 0.000 2.792 197 T HA 0.587 4.936 4.350 -0.002 0.000 0.280 197 T C -2.619 172.210 174.700 0.215 0.000 0.990 197 T CA -2.190 60.042 62.100 0.220 0.000 0.960 197 T CB 1.969 70.985 68.868 0.247 0.000 0.939 197 T HN 0.482 nan 8.240 nan 0.000 0.439 198 P HA 0.313 nan 4.420 nan 0.000 0.272 198 P C -2.660 174.727 177.300 0.145 0.000 1.223 198 P CA -1.428 61.833 63.100 0.269 0.000 0.784 198 P CB 0.201 32.080 31.700 0.298 0.000 0.923 199 P HA 0.380 nan 4.420 nan 0.000 0.283 199 P C -2.592 174.663 177.300 -0.075 0.000 1.271 199 P CA -2.516 60.583 63.100 -0.002 0.000 0.841 199 P CB 0.203 31.859 31.700 -0.074 0.000 1.122 200 P HA 0.310 nan 4.420 nan 0.000 0.276 200 P C -0.784 176.459 177.300 -0.096 0.000 1.261 200 P CA -0.075 62.999 63.100 -0.044 0.000 0.800 200 P CB 0.651 32.348 31.700 -0.005 0.000 1.066 201 L N -2.511 118.669 121.223 -0.071 0.000 2.765 201 L HA 0.693 5.032 4.340 -0.002 0.000 0.263 201 L C -0.920 175.950 176.870 -0.000 0.000 1.068 201 L CA -0.807 53.961 54.840 -0.121 0.000 0.903 201 L CB 1.600 43.474 42.059 -0.308 0.000 1.512 201 L HN 0.552 nan 8.230 nan 0.000 0.404 202 H N -0.324 118.689 119.070 -0.095 0.000 2.895 202 H HA 0.660 5.215 4.556 -0.002 0.000 0.373 202 H C -1.486 173.770 175.328 -0.119 0.000 1.174 202 H CA -1.054 54.937 56.048 -0.095 0.000 1.144 202 H CB 2.009 31.729 29.762 -0.070 0.000 1.793 202 H HN 0.582 nan 8.280 nan 0.000 0.551 203 I N 2.476 123.010 120.570 -0.061 0.000 2.330 203 I HA 0.238 4.407 4.170 -0.002 0.000 0.289 203 I C 0.512 176.532 176.117 -0.162 0.000 1.001 203 I CA -0.294 60.918 61.300 -0.147 0.000 1.193 203 I CB 1.016 38.971 38.000 -0.075 0.000 1.345 203 I HN 0.612 nan 8.210 nan 0.000 0.461 204 E N 3.284 123.207 120.200 -0.462 0.000 2.267 204 E HA 0.557 4.906 4.350 -0.002 0.000 0.258 204 E C 0.724 177.044 176.600 -0.467 0.000 1.074 204 E CA -0.466 55.633 56.400 -0.502 0.000 0.915 204 E CB 1.092 30.292 29.700 -0.832 0.000 1.186 204 E HN 0.795 nan 8.360 nan 0.000 0.439 205 G N 0.491 109.199 108.800 -0.153 0.000 2.153 205 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.252 205 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.252 205 G C 0.694 175.702 174.900 0.181 0.000 0.994 205 G CA 0.546 45.694 45.100 0.081 0.000 0.698 205 G HN 0.504 nan 8.290 nan 0.000 0.521 206 I N -0.643 120.063 120.570 0.228 0.000 2.202 206 I HA -0.126 4.043 4.170 -0.002 0.000 0.242 206 I C 2.675 179.142 176.117 0.584 0.000 1.091 206 I CA 1.481 63.051 61.300 0.449 0.000 1.368 206 I CB -0.290 37.960 38.000 0.416 0.000 1.058 206 I HN 0.325 nan 8.210 nan 0.000 0.410 207 L N 1.230 122.682 121.223 0.381 0.000 2.042 207 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 207 L C 2.180 179.291 176.870 0.401 0.000 1.076 207 L CA 1.915 56.981 54.840 0.377 0.000 0.749 207 L CB -0.464 41.725 42.059 0.215 0.000 0.893 207 L HN 0.240 nan 8.230 nan 0.000 0.432 208 V N -2.828 117.239 119.914 0.254 0.000 3.646 208 V HA 0.485 4.604 4.120 -0.002 0.000 0.277 208 V C 1.378 177.459 176.094 -0.022 0.000 1.274 208 V CA 0.143 62.519 62.300 0.127 0.000 1.164 208 V CB -1.428 30.454 31.823 0.099 0.000 0.926 208 V HN 0.651 nan 8.190 nan 0.000 0.442 209 A N -0.379 122.384 122.820 -0.095 0.000 2.869 209 A HA -0.196 4.122 4.320 -0.002 0.000 0.280 209 A C 0.764 178.229 177.584 -0.199 0.000 1.458 209 A CA 1.051 52.726 52.037 -0.604 0.000 0.776 209 A CB -2.127 16.193 19.000 -1.133 0.000 1.028 209 A HN 1.526 nan 8.150 nan 0.000 0.547 210 S N -0.285 115.420 115.700 0.008 0.000 2.317 210 S HA 0.554 5.023 4.470 -0.002 0.000 0.144 210 S C -2.716 172.003 174.600 0.198 0.000 1.660 210 S CA -0.827 57.429 58.200 0.094 0.000 1.273 210 S CB 0.364 63.618 63.200 0.090 0.000 1.330 210 S HN 0.289 nan 8.310 nan 0.000 0.395 211 P HA 0.407 nan 4.420 nan 0.000 0.269 211 P C -0.798 176.640 177.300 0.231 0.000 1.209 211 P CA -0.057 63.129 63.100 0.143 0.000 0.776 211 P CB 0.178 31.960 31.700 0.137 0.000 0.876 212 F N -0.483 119.507 119.950 0.066 0.000 2.665 212 F HA 0.567 5.093 4.527 -0.002 0.000 0.308 212 F C -1.687 174.124 175.800 0.018 0.000 1.112 212 F CA -1.462 56.563 58.000 0.042 0.000 0.972 212 F CB 0.469 39.485 39.000 0.027 0.000 1.295 212 F HN -0.038 nan 8.300 nan 0.000 0.440 213 V N 2.003 122.044 119.914 0.212 0.000 2.546 213 V HA 0.577 4.696 4.120 -0.002 0.000 0.284 213 V C -0.554 175.593 176.094 0.087 0.000 1.050 213 V CA -0.101 62.227 62.300 0.046 0.000 0.981 213 V CB 1.288 33.160 31.823 0.081 0.000 0.990 213 V HN 0.800 nan 8.190 nan 0.000 0.474 214 E N 3.477 123.550 120.200 -0.212 0.000 2.272 214 E HA 0.573 4.922 4.350 -0.002 0.000 0.269 214 E C -1.295 175.108 176.600 -0.328 0.000 0.877 214 E CA -0.499 55.800 56.400 -0.168 0.000 0.755 214 E CB 1.541 31.091 29.700 -0.250 0.000 1.192 214 E HN 0.547 nan 8.360 nan 0.000 0.422 215 L N 3.443 124.590 121.223 -0.127 0.000 2.399 215 L HA 0.582 4.920 4.340 -0.002 0.000 0.265 215 L C 0.659 177.563 176.870 0.057 0.000 1.089 215 L CA -0.474 54.194 54.840 -0.287 0.000 0.802 215 L CB 0.996 42.583 42.059 -0.786 0.000 1.180 215 L HN 0.683 nan 8.230 nan 0.000 0.454 216 E N 0.183 120.432 120.200 0.082 0.000 2.442 216 E HA 0.686 5.035 4.350 -0.002 0.000 0.271 216 E C 0.012 176.745 176.600 0.221 0.000 1.002 216 E CA -0.526 56.017 56.400 0.238 0.000 0.864 216 E CB 1.450 31.296 29.700 0.243 0.000 1.573 216 E HN 0.663 nan 8.360 nan 0.000 0.456 217 G N 0.676 109.583 108.800 0.179 0.000 2.564 217 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.273 217 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.273 217 G C -0.777 174.202 174.900 0.133 0.000 1.242 217 G CA 0.452 45.623 45.100 0.119 0.000 0.951 217 G HN 0.637 nan 8.290 nan 0.000 0.564 218 K N -0.798 119.631 120.400 0.048 0.000 2.482 218 K HA 0.716 5.035 4.320 -0.002 0.000 0.257 218 K C -0.914 175.608 176.600 -0.130 0.000 0.969 218 K CA -0.618 55.609 56.287 -0.099 0.000 0.842 218 K CB 2.276 34.580 32.500 -0.326 0.000 1.359 218 K HN 0.502 nan 8.250 nan 0.000 0.441 219 S N 0.417 116.000 115.700 -0.195 0.000 2.568 219 S HA 0.597 5.066 4.470 -0.002 0.000 0.293 219 S C -1.587 172.766 174.600 -0.411 0.000 1.089 219 S CA -0.665 57.450 58.200 -0.141 0.000 0.945 219 S CB 0.682 64.000 63.200 0.196 0.000 1.077 219 S HN 0.408 nan 8.310 nan 0.000 0.485 220 Y N 0.834 121.122 120.300 -0.020 0.000 2.499 220 Y HA 0.641 5.190 4.550 -0.002 0.000 0.347 220 Y C -0.181 175.676 175.900 -0.072 0.000 0.987 220 Y CA -0.925 57.159 58.100 -0.026 0.000 1.044 220 Y CB 1.365 39.827 38.460 0.004 0.000 1.245 220 Y HN 0.411 nan 8.280 nan 0.000 0.461 221 I N 2.786 123.446 120.570 0.150 0.000 2.493 221 I HA 0.213 4.382 4.170 -0.002 0.000 0.279 221 I C -1.092 175.136 176.117 0.184 0.000 1.045 221 I CA -0.652 60.727 61.300 0.132 0.000 1.106 221 I CB 1.563 39.626 38.000 0.105 0.000 1.216 221 I HN 0.476 nan 8.210 nan 0.000 0.459 222 Q N 4.702 124.585 119.800 0.139 0.000 2.314 222 Q HA 0.438 4.777 4.340 -0.002 0.000 0.259 222 Q C -0.608 175.384 176.000 -0.014 0.000 0.951 222 Q CA -0.026 55.810 55.803 0.055 0.000 0.909 222 Q CB 1.815 30.541 28.738 -0.020 0.000 1.236 222 Q HN 0.613 nan 8.270 nan 0.000 0.444 223 S N 1.781 117.423 115.700 -0.097 0.000 2.654 223 S HA 0.366 4.835 4.470 -0.002 0.000 0.283 223 S C 0.725 175.148 174.600 -0.295 0.000 1.180 223 S CA 0.004 57.959 58.200 -0.407 0.000 1.021 223 S CB 0.844 63.731 63.200 -0.522 0.000 1.018 223 S HN 0.797 nan 8.310 nan 0.000 0.532 224 S N 1.449 116.933 115.700 -0.360 0.000 2.507 224 S HA -0.095 4.374 4.470 -0.002 0.000 0.235 224 S C 1.582 176.082 174.600 -0.166 0.000 0.988 224 S CA 1.256 59.327 58.200 -0.215 0.000 0.944 224 S CB -1.052 62.031 63.200 -0.196 0.000 0.762 224 S HN 0.909 nan 8.310 nan 0.000 0.526 225 T N -2.808 111.635 114.554 -0.185 0.000 3.113 225 T HA 0.467 4.816 4.350 -0.002 0.000 0.256 225 T C 1.707 176.366 174.700 -0.068 0.000 1.131 225 T CA 0.788 62.823 62.100 -0.108 0.000 1.074 225 T CB -0.346 68.471 68.868 -0.085 0.000 0.944 225 T HN 1.008 nan 8.240 nan 0.000 0.516 226 G N 1.242 109.996 108.800 -0.076 0.000 2.284 226 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.230 226 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.230 226 G C 0.040 174.937 174.900 -0.004 0.000 1.021 226 G CA -0.081 44.994 45.100 -0.042 0.000 0.619 226 G HN 0.613 nan 8.290 nan 0.000 0.510 227 L N 0.796 122.028 121.223 0.015 0.000 2.514 227 L HA 0.523 4.862 4.340 -0.002 0.000 0.280 227 L C 0.375 177.305 176.870 0.099 0.000 1.223 227 L CA -0.185 54.702 54.840 0.078 0.000 0.864 227 L CB 0.882 43.003 42.059 0.104 0.000 1.118 227 L HN 0.366 nan 8.230 nan 0.000 0.494 228 L N 3.718 125.036 121.223 0.159 0.000 2.436 228 L HA 0.480 4.819 4.340 -0.002 0.000 0.268 228 L C -1.019 176.005 176.870 0.257 0.000 0.974 228 L CA -0.148 54.804 54.840 0.186 0.000 0.826 228 L CB 1.792 43.943 42.059 0.153 0.000 1.291 228 L HN 0.685 nan 8.230 nan 0.000 0.406 229 C N 5.163 124.600 119.300 0.229 0.000 2.322 229 C HA 0.856 5.315 4.460 -0.002 0.000 0.324 229 C C -0.598 174.523 174.990 0.219 0.000 1.284 229 C CA -0.407 58.733 59.018 0.203 0.000 1.606 229 C CB 0.718 28.544 27.740 0.143 0.000 2.251 229 C HN 0.642 nan 8.230 nan 0.000 0.502 230 V N 7.790 127.843 119.914 0.232 0.000 2.357 230 V HA 0.478 4.597 4.120 -0.002 0.000 0.284 230 V C -0.371 175.738 176.094 0.026 0.000 1.018 230 V CA -0.228 62.166 62.300 0.157 0.000 0.841 230 V CB 1.189 33.179 31.823 0.278 0.000 0.991 230 V HN 0.720 nan 8.190 nan 0.000 0.437 231 I N 4.466 124.965 120.570 -0.119 0.000 2.362 231 I HA 0.433 4.602 4.170 -0.002 0.000 0.289 231 I C 0.178 176.049 176.117 -0.410 0.000 0.994 231 I CA -0.111 61.061 61.300 -0.214 0.000 1.158 231 I CB 1.500 39.363 38.000 -0.229 0.000 1.315 231 I HN 0.576 nan 8.210 nan 0.000 0.451 232 E N 5.836 125.837 120.200 -0.331 0.000 2.166 232 E HA 0.547 4.896 4.350 -0.002 0.000 0.275 232 E C -1.294 175.118 176.600 -0.312 0.000 0.941 232 E CA -0.549 55.690 56.400 -0.268 0.000 0.784 232 E CB 1.649 31.276 29.700 -0.121 0.000 1.115 232 E HN 0.298 nan 8.360 nan 0.000 0.399 233 F N 1.342 121.373 119.950 0.135 0.000 2.458 233 F HA 0.473 4.999 4.527 -0.002 0.000 0.330 233 F C 0.646 176.561 175.800 0.192 0.000 1.082 233 F CA -0.452 57.676 58.000 0.214 0.000 0.995 233 F CB 1.825 40.918 39.000 0.154 0.000 1.170 233 F HN 0.422 nan 8.300 nan 0.000 0.478 234 S N 0.516 116.473 115.700 0.427 0.000 2.615 234 S HA 0.952 5.421 4.470 -0.002 0.000 0.269 234 S C -0.891 173.870 174.600 0.268 0.000 1.161 234 S CA -0.747 57.626 58.200 0.288 0.000 0.817 234 S CB 1.734 64.947 63.200 0.021 0.000 1.131 234 S HN 1.092 nan 8.310 nan 0.000 0.467 235 G N -0.776 108.165 108.800 0.236 0.000 2.704 235 G HA2 0.665 4.623 3.960 -0.002 0.000 0.293 235 G HA3 0.665 4.623 3.960 -0.002 0.000 0.293 235 G C -0.297 174.707 174.900 0.172 0.000 1.421 235 G CA -0.369 44.845 45.100 0.190 0.000 0.870 235 G HN 0.916 nan 8.290 nan 0.000 0.492 236 R N -1.101 119.466 120.500 0.112 0.000 3.229 236 R HA -0.222 4.117 4.340 -0.002 0.000 0.177 236 R C 1.019 177.366 176.300 0.077 0.000 0.809 236 R CA 2.230 58.390 56.100 0.100 0.000 1.390 236 R CB -1.427 28.966 30.300 0.156 0.000 0.731 236 R HN 1.651 nan 8.270 nan 0.000 0.645 237 G N -2.153 106.725 108.800 0.130 0.000 2.766 237 G HA2 0.479 4.438 3.960 -0.002 0.000 0.288 237 G HA3 0.479 4.438 3.960 -0.002 0.000 0.288 237 G C -0.420 174.624 174.900 0.239 0.000 1.408 237 G CA 0.517 45.688 45.100 0.118 0.000 0.852 237 G HN 1.027 nan 8.290 nan 0.000 0.487 238 Y N -2.751 117.609 120.300 0.099 0.000 2.697 238 Y HA -0.214 4.335 4.550 -0.002 0.000 0.471 238 Y C 0.521 176.554 175.900 0.222 0.000 1.399 238 Y CA 1.495 59.676 58.100 0.135 0.000 2.294 238 Y CB -1.409 37.130 38.460 0.132 0.000 1.043 238 Y HN 1.067 nan 8.280 nan 0.000 0.512 239 F N 2.433 121.963 119.950 -0.701 0.000 2.798 239 F HA 0.715 5.241 4.527 -0.002 0.000 0.328 239 F C 0.399 176.011 175.800 -0.313 0.000 1.098 239 F CA 0.395 58.054 58.000 -0.568 0.000 1.172 239 F CB 1.253 39.699 39.000 -0.923 0.000 1.072 239 F HN 0.382 nan 8.300 nan 0.000 0.555 240 S N -1.681 113.886 115.700 -0.221 0.000 2.578 240 S HA 0.489 4.958 4.470 -0.002 0.000 0.272 240 S C 0.459 174.998 174.600 -0.101 0.000 1.145 240 S CA -0.029 58.062 58.200 -0.181 0.000 0.835 240 S CB 0.661 63.780 63.200 -0.135 0.000 1.104 240 S HN 0.111 nan 8.310 nan 0.000 0.458 241 G N 1.276 110.018 108.800 -0.096 0.000 2.985 241 G HA2 0.302 4.261 3.960 -0.002 0.000 0.209 241 G HA3 0.302 4.261 3.960 -0.002 0.000 0.209 241 G C 0.047 174.915 174.900 -0.053 0.000 1.165 241 G CA 0.159 45.221 45.100 -0.063 0.000 0.776 241 G HN 0.539 nan 8.290 nan 0.000 0.541 242 K N -0.161 120.201 120.400 -0.062 0.000 2.536 242 K HA 0.325 4.644 4.320 -0.002 0.000 0.269 242 K C -0.503 176.062 176.600 -0.059 0.000 0.965 242 K CA -0.967 55.281 56.287 -0.065 0.000 0.860 242 K CB 2.191 34.638 32.500 -0.089 0.000 1.423 242 K HN 0.163 nan 8.250 nan 0.000 0.438 243 K N 0.297 120.653 120.400 -0.073 0.000 2.187 243 K HA 0.121 4.440 4.320 -0.002 0.000 0.247 243 K C -0.407 176.087 176.600 -0.175 0.000 1.019 243 K CA 0.052 56.297 56.287 -0.071 0.000 0.893 243 K CB 0.042 32.483 32.500 -0.098 0.000 1.025 243 K HN 0.694 nan 8.250 nan 0.000 0.500 244 N N -0.306 118.283 118.700 -0.185 0.000 2.727 244 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 244 N C -1.184 174.085 175.510 -0.401 0.000 1.048 244 N CA 0.354 53.065 53.050 -0.566 0.000 0.714 244 N CB -0.810 36.892 38.487 -1.309 0.000 0.959 244 N HN 0.527 nan 8.380 nan 0.000 0.544 245 S N 0.092 115.836 115.700 0.074 0.000 2.687 245 S HA 0.848 5.317 4.470 -0.002 0.000 0.283 245 S C -0.243 174.671 174.600 0.523 0.000 1.170 245 S CA -0.637 57.675 58.200 0.186 0.000 1.008 245 S CB 1.250 64.474 63.200 0.039 0.000 1.026 245 S HN 0.399 nan 8.310 nan 0.000 0.541 246 F N -0.759 119.331 119.950 0.234 0.000 2.741 246 F HA 0.777 5.303 4.527 -0.002 0.000 0.313 246 F C -1.288 174.548 175.800 0.059 0.000 1.153 246 F CA -1.139 56.947 58.000 0.143 0.000 0.931 246 F CB 1.459 40.541 39.000 0.137 0.000 1.335 246 F HN 0.447 nan 8.300 nan 0.000 0.460 247 K N 1.810 122.238 120.400 0.047 0.000 2.565 247 K HA 0.818 5.137 4.320 -0.002 0.000 0.249 247 K C -1.858 174.814 176.600 0.120 0.000 0.958 247 K CA -0.748 55.520 56.287 -0.032 0.000 0.806 247 K CB 2.025 34.582 32.500 0.095 0.000 1.194 247 K HN 1.124 nan 8.250 nan 0.000 0.434 248 A N 4.242 127.145 122.820 0.138 0.000 2.342 248 A HA 0.717 5.036 4.320 -0.002 0.000 0.323 248 A C -1.035 176.564 177.584 0.024 0.000 1.125 248 A CA -0.814 51.294 52.037 0.119 0.000 0.785 248 A CB 1.068 20.180 19.000 0.187 0.000 1.221 248 A HN 0.786 nan 8.150 nan 0.000 0.463 249 R N 1.486 121.997 120.500 0.019 0.000 2.561 249 R HA 0.579 4.918 4.340 -0.002 0.000 0.297 249 R C -1.411 174.783 176.300 -0.176 0.000 0.969 249 R CA -0.472 55.553 56.100 -0.125 0.000 0.879 249 R CB 2.114 32.315 30.300 -0.165 0.000 1.178 249 R HN 0.687 nan 8.270 nan 0.000 0.445 250 I N 3.327 123.755 120.570 -0.236 0.000 2.377 250 I HA 0.357 4.526 4.170 -0.002 0.000 0.293 250 I C -0.815 175.140 176.117 -0.271 0.000 0.987 250 I CA -0.653 60.593 61.300 -0.091 0.000 1.185 250 I CB 0.914 38.962 38.000 0.080 0.000 1.341 250 I HN 0.435 nan 8.210 nan 0.000 0.455 251 Y N 4.205 124.564 120.300 0.098 0.000 2.562 251 Y HA 0.370 4.919 4.550 -0.002 0.000 0.343 251 Y C 1.060 176.997 175.900 0.062 0.000 1.025 251 Y CA -0.942 57.200 58.100 0.069 0.000 1.082 251 Y CB 1.416 39.907 38.460 0.053 0.000 1.264 251 Y HN 0.374 nan 8.280 nan 0.000 0.478 252 K N 0.362 120.888 120.400 0.210 0.000 2.148 252 K HA -0.082 4.237 4.320 -0.002 0.000 0.204 252 K C -0.726 175.933 176.600 0.099 0.000 1.050 252 K CA 1.755 58.115 56.287 0.122 0.000 0.942 252 K CB -0.139 32.413 32.500 0.086 0.000 0.724 252 K HN 0.817 nan 8.250 nan 0.000 0.446 253 D N -3.528 116.938 120.400 0.111 0.000 2.710 253 D HA -0.015 4.624 4.640 -0.002 0.000 0.276 253 D C 0.212 176.517 176.300 0.007 0.000 1.267 253 D CA -0.629 53.398 54.000 0.046 0.000 0.772 253 D CB 0.781 41.587 40.800 0.010 0.000 1.299 253 D HN -0.230 nan 8.370 nan 0.000 0.421 254 S N -0.562 115.113 115.700 -0.040 0.000 2.387 254 S HA -0.231 4.238 4.470 -0.002 0.000 0.230 254 S C 1.370 175.892 174.600 -0.130 0.000 1.035 254 S CA 1.836 59.977 58.200 -0.099 0.000 1.014 254 S CB -0.384 62.748 63.200 -0.112 0.000 0.836 254 S HN 0.456 nan 8.310 nan 0.000 0.466 255 K N 0.365 120.711 120.400 -0.090 0.000 2.032 255 K HA -0.117 4.202 4.320 -0.002 0.000 0.209 255 K C 1.764 178.299 176.600 -0.108 0.000 1.048 255 K CA 1.788 58.024 56.287 -0.085 0.000 0.927 255 K CB -0.350 32.120 32.500 -0.051 0.000 0.712 255 K HN 0.338 nan 8.250 nan 0.000 0.441 256 D N 0.306 120.653 120.400 -0.089 0.000 2.218 256 D HA -0.114 4.525 4.640 -0.002 0.000 0.204 256 D C 1.827 177.909 176.300 -0.365 0.000 0.976 256 D CA 1.264 55.220 54.000 -0.073 0.000 0.853 256 D CB -0.121 40.741 40.800 0.104 0.000 0.939 256 D HN 0.188 nan 8.370 nan 0.000 0.481 257 S N -0.214 115.061 115.700 -0.708 0.000 2.537 257 S HA -0.087 4.382 4.470 -0.002 0.000 0.240 257 S C 1.538 175.776 174.600 -0.604 0.000 0.981 257 S CA 0.499 57.888 58.200 -1.353 0.000 0.948 257 S CB -0.069 62.647 63.200 -0.808 0.000 0.759 257 S HN 0.040 nan 8.310 nan 0.000 0.531 258 K N 1.076 121.286 120.400 -0.316 0.000 2.418 258 K HA 0.183 4.502 4.320 -0.002 0.000 0.195 258 K C 0.007 176.556 176.600 -0.084 0.000 1.035 258 K CA 0.331 56.528 56.287 -0.150 0.000 1.003 258 K CB -0.169 32.272 32.500 -0.099 0.000 0.793 258 K HN 0.442 nan 8.250 nan 0.000 0.494 259 D N 0.550 120.904 120.400 -0.077 0.000 2.440 259 D HA 0.153 4.792 4.640 -0.002 0.000 0.252 259 D C 0.249 176.640 176.300 0.152 0.000 1.180 259 D CA -0.222 53.796 54.000 0.031 0.000 0.894 259 D CB 1.142 41.964 40.800 0.037 0.000 1.111 259 D HN -0.327 nan 8.370 nan 0.000 0.544 260 K N 1.317 121.820 120.400 0.172 0.000 2.218 260 K HA -0.164 4.155 4.320 -0.002 0.000 0.205 260 K C 1.517 178.238 176.600 0.200 0.000 1.046 260 K CA 0.918 57.365 56.287 0.267 0.000 0.933 260 K CB 0.073 32.678 32.500 0.175 0.000 0.728 260 K HN 0.490 nan 8.250 nan 0.000 0.454 261 E N 0.639 120.918 120.200 0.132 0.000 2.338 261 E HA -0.142 4.207 4.350 -0.002 0.000 0.197 261 E C 0.684 177.333 176.600 0.083 0.000 1.007 261 E CA 0.805 57.253 56.400 0.080 0.000 0.849 261 E CB 0.160 29.892 29.700 0.055 0.000 0.774 261 E HN 0.235 nan 8.360 nan 0.000 0.506 262 K N 0.125 120.622 120.400 0.160 0.000 2.444 262 K HA 0.165 4.484 4.320 -0.002 0.000 0.193 262 K C 0.218 176.889 176.600 0.119 0.000 1.024 262 K CA -0.038 56.345 56.287 0.160 0.000 1.077 262 K CB 0.652 33.278 32.500 0.209 0.000 0.833 262 K HN 0.001 nan 8.250 nan 0.000 0.517 263 A N 1.357 124.167 122.820 -0.018 0.000 2.520 263 A HA 0.046 4.365 4.320 -0.002 0.000 0.245 263 A C 1.121 178.562 177.584 -0.240 0.000 1.072 263 A CA 0.008 51.801 52.037 -0.407 0.000 0.761 263 A CB 0.049 18.799 19.000 -0.418 0.000 1.004 263 A HN 0.262 nan 8.150 nan 0.000 0.499 264 L N 1.290 122.370 121.223 -0.237 0.000 2.131 264 L HA 0.025 4.364 4.340 -0.002 0.000 0.206 264 L C -0.117 176.471 176.870 -0.470 0.000 1.087 264 L CA 1.006 55.689 54.840 -0.262 0.000 0.767 264 L CB -0.377 41.612 42.059 -0.116 0.000 0.917 264 L HN 0.751 nan 8.230 nan 0.000 0.441 265 Y N -1.801 118.415 120.300 -0.139 0.000 2.562 265 Y HA 0.400 4.949 4.550 -0.002 0.000 0.345 265 Y C -0.358 175.446 175.900 -0.159 0.000 1.045 265 Y CA -0.993 57.038 58.100 -0.115 0.000 1.028 265 Y CB 2.077 40.484 38.460 -0.088 0.000 1.297 265 Y HN -0.370 nan 8.280 nan 0.000 0.463 266 T N 3.683 118.258 114.554 0.035 0.000 2.881 266 T HA 0.622 4.971 4.350 -0.002 0.000 0.291 266 T C -0.820 173.836 174.700 -0.074 0.000 0.990 266 T CA -0.481 61.594 62.100 -0.042 0.000 0.976 266 T CB 0.554 69.392 68.868 -0.051 0.000 0.970 266 T HN 0.350 nan 8.240 nan 0.000 0.438 267 I N 3.207 123.704 120.570 -0.122 0.000 2.404 267 I HA 0.630 4.799 4.170 -0.002 0.000 0.293 267 I C 0.156 176.114 176.117 -0.266 0.000 0.992 267 I CA -0.605 60.578 61.300 -0.195 0.000 1.149 267 I CB 1.801 39.626 38.000 -0.291 0.000 1.315 267 I HN 0.685 nan 8.210 nan 0.000 0.446 268 S N 3.567 119.061 115.700 -0.344 0.000 2.536 268 S HA 0.993 5.462 4.470 -0.002 0.000 0.271 268 S C -0.486 173.809 174.600 -0.508 0.000 1.134 268 S CA -0.301 57.583 58.200 -0.527 0.000 0.897 268 S CB 2.384 65.398 63.200 -0.310 0.000 1.094 268 S HN 1.181 nan 8.310 nan 0.000 0.473 269 G N 1.357 109.760 108.800 -0.661 0.000 2.373 269 G HA2 0.302 4.261 3.960 -0.002 0.000 0.250 269 G HA3 0.302 4.261 3.960 -0.002 0.000 0.250 269 G C -2.213 172.560 174.900 -0.210 0.000 1.304 269 G CA -0.851 44.054 45.100 -0.325 0.000 0.948 269 G HN 0.804 nan 8.290 nan 0.000 0.474 270 Q N 0.804 120.618 119.800 0.024 0.000 2.316 270 Q HA 0.304 4.643 4.340 -0.002 0.000 0.264 270 Q C 0.860 177.050 176.000 0.317 0.000 0.987 270 Q CA -1.052 54.788 55.803 0.062 0.000 0.852 270 Q CB 1.611 30.274 28.738 -0.124 0.000 1.287 270 Q HN 0.780 nan 8.270 nan 0.000 0.448 271 W N 1.585 123.173 121.300 0.480 0.000 2.699 271 W HA -0.031 4.628 4.660 -0.001 0.000 0.249 271 W C 0.675 177.286 176.519 0.154 0.000 1.280 271 W CA 0.798 58.307 57.345 0.272 0.000 1.345 271 W CB -0.295 29.183 29.460 0.030 0.000 1.128 271 W HN 0.532 nan 8.180 nan 0.000 0.642 272 S N -0.507 115.113 115.700 -0.134 0.000 2.540 272 S HA 0.476 4.945 4.470 -0.002 0.000 0.218 272 S C 0.872 175.421 174.600 -0.085 0.000 0.977 272 S CA 0.224 58.355 58.200 -0.114 0.000 0.918 272 S CB 0.236 63.181 63.200 -0.424 0.000 0.806 272 S HN 0.229 nan 8.310 nan 0.000 0.496 273 G N 1.564 110.338 108.800 -0.044 0.000 3.354 273 G HA2 0.553 4.512 3.960 -0.002 0.000 0.174 273 G HA3 0.553 4.512 3.960 -0.002 0.000 0.174 273 G C -0.810 174.076 174.900 -0.022 0.000 1.140 273 G CA 0.032 45.095 45.100 -0.061 0.000 0.897 273 G HN 0.580 nan 8.290 nan 0.000 0.685 274 S N -0.405 115.287 115.700 -0.014 0.000 2.593 274 S HA 0.753 5.222 4.470 -0.002 0.000 0.297 274 S C -0.317 174.338 174.600 0.093 0.000 1.112 274 S CA 0.216 58.428 58.200 0.019 0.000 1.043 274 S CB 1.632 64.817 63.200 -0.024 0.000 1.054 274 S HN 1.563 nan 8.310 nan 0.000 0.516 275 S N 0.648 116.453 115.700 0.176 0.000 2.564 275 S HA 0.724 5.193 4.470 -0.002 0.000 0.274 275 S C -1.055 173.658 174.600 0.187 0.000 1.124 275 S CA -1.138 57.164 58.200 0.169 0.000 0.869 275 S CB 1.370 64.794 63.200 0.373 0.000 1.105 275 S HN 1.053 nan 8.310 nan 0.000 0.472 276 K N 0.955 121.399 120.400 0.074 0.000 2.295 276 K HA 0.808 5.127 4.320 -0.002 0.000 0.239 276 K C -1.220 175.408 176.600 0.047 0.000 0.991 276 K CA -1.047 55.292 56.287 0.086 0.000 0.845 276 K CB 1.811 34.323 32.500 0.021 0.000 1.197 276 K HN 0.721 nan 8.250 nan 0.000 0.441 277 I N 1.715 122.332 120.570 0.079 0.000 2.608 277 I HA 0.458 4.627 4.170 -0.002 0.000 0.295 277 I C -1.577 174.583 176.117 0.072 0.000 1.049 277 I CA -1.265 60.054 61.300 0.032 0.000 1.063 277 I CB 1.483 39.510 38.000 0.045 0.000 1.248 277 I HN 0.668 nan 8.210 nan 0.000 0.424 278 I N 6.679 127.287 120.570 0.063 0.000 2.509 278 I HA 0.386 4.555 4.170 -0.002 0.000 0.293 278 I C -0.628 175.540 176.117 0.085 0.000 1.020 278 I CA -0.795 60.539 61.300 0.057 0.000 1.088 278 I CB 2.014 40.015 38.000 0.002 0.000 1.267 278 I HN 0.475 nan 8.210 nan 0.000 0.430 279 K N 5.066 125.494 120.400 0.046 0.000 2.183 279 K HA 0.647 4.966 4.320 -0.002 0.000 0.274 279 K C 0.549 177.049 176.600 -0.166 0.000 1.009 279 K CA 0.485 56.694 56.287 -0.129 0.000 0.888 279 K CB 1.212 33.652 32.500 -0.099 0.000 1.078 279 K HN 0.822 nan 8.250 nan 0.000 0.459 280 A N 3.925 126.592 122.820 -0.254 0.000 5.308 280 A HA -0.296 4.023 4.320 -0.002 0.000 0.321 280 A C 0.201 177.728 177.584 -0.094 0.000 1.849 280 A CA 1.515 53.454 52.037 -0.163 0.000 0.713 280 A CB -1.403 17.516 19.000 -0.134 0.000 1.360 280 A HN 0.941 nan 8.150 nan 0.000 0.384 281 N N 0.434 119.096 118.700 -0.064 0.000 2.235 281 N HA 0.124 4.863 4.740 -0.002 0.000 0.231 281 N C -0.609 174.882 175.510 -0.032 0.000 1.177 281 N CA -0.014 53.011 53.050 -0.041 0.000 0.874 281 N CB 0.690 39.159 38.487 -0.030 0.000 1.097 281 N HN 0.468 nan 8.380 nan 0.000 0.518 282 K N 1.524 121.904 120.400 -0.034 0.000 2.715 282 K HA 0.136 4.455 4.320 -0.002 0.000 0.248 282 K C 1.002 177.594 176.600 -0.014 0.000 1.276 282 K CA -0.006 56.269 56.287 -0.020 0.000 1.209 282 K CB -0.045 32.445 32.500 -0.016 0.000 1.509 282 K HN 0.224 nan 8.250 nan 0.000 0.261 283 K N 0.643 121.032 120.400 -0.018 0.000 2.211 283 K HA -0.131 4.188 4.320 -0.002 0.000 0.204 283 K C 1.003 177.595 176.600 -0.013 0.000 1.047 283 K CA 0.956 57.231 56.287 -0.019 0.000 0.935 283 K CB 0.249 32.734 32.500 -0.025 0.000 0.728 283 K HN 0.234 nan 8.250 nan 0.000 0.452 284 E N 0.988 121.182 120.200 -0.010 0.000 2.511 284 E HA -0.082 4.267 4.350 -0.002 0.000 0.196 284 E C 0.037 176.637 176.600 -0.001 0.000 1.066 284 E CA 0.701 57.097 56.400 -0.007 0.000 0.871 284 E CB 0.189 29.885 29.700 -0.007 0.000 0.863 284 E HN 0.427 nan 8.360 nan 0.000 0.520 285 E N 0.814 121.017 120.200 0.005 0.000 3.167 285 E HA 0.071 4.420 4.350 -0.002 0.000 0.210 285 E C -0.347 176.270 176.600 0.028 0.000 1.004 285 E CA -0.206 56.203 56.400 0.016 0.000 1.256 285 E CB 0.720 30.431 29.700 0.019 0.000 1.193 285 E HN 0.012 nan 8.360 nan 0.000 0.448 286 S N 0.875 116.588 115.700 0.021 0.000 2.579 286 S HA 0.350 4.819 4.470 -0.002 0.000 0.275 286 S C 0.275 174.902 174.600 0.045 0.000 1.345 286 S CA -0.448 57.771 58.200 0.031 0.000 1.031 286 S CB 1.362 64.569 63.200 0.011 0.000 0.892 286 S HN 0.214 nan 8.310 nan 0.000 0.529 287 R N 0.252 120.794 120.500 0.070 0.000 2.771 287 R HA 0.475 4.814 4.340 -0.002 0.000 0.274 287 R C -1.249 175.117 176.300 0.110 0.000 0.987 287 R CA -1.105 55.043 56.100 0.081 0.000 0.908 287 R CB 1.170 31.527 30.300 0.095 0.000 1.213 287 R HN 0.601 nan 8.270 nan 0.000 0.468 288 L N 2.107 123.386 121.223 0.092 0.000 2.513 288 L HA 0.059 4.398 4.340 -0.002 0.000 0.272 288 L C 0.187 177.169 176.870 0.187 0.000 1.187 288 L CA 0.673 55.579 54.840 0.111 0.000 0.895 288 L CB 0.207 42.296 42.059 0.051 0.000 1.147 288 L HN 0.703 nan 8.230 nan 0.000 0.483 289 F N 5.486 125.488 119.950 0.087 0.000 2.419 289 F HA 0.263 4.789 4.527 -0.002 0.000 0.283 289 F C -0.452 175.479 175.800 0.218 0.000 1.044 289 F CA 0.189 58.268 58.000 0.132 0.000 1.376 289 F CB 0.220 39.313 39.000 0.154 0.000 1.131 289 F HN 0.487 nan 8.300 nan 0.000 0.585 290 Y N 0.535 120.869 120.300 0.056 0.000 2.480 290 Y HA 0.376 4.925 4.550 -0.002 0.000 0.329 290 Y C -2.019 173.902 175.900 0.034 0.000 1.127 290 Y CA -1.860 56.202 58.100 -0.065 0.000 1.037 290 Y CB 1.036 39.448 38.460 -0.080 0.000 1.320 290 Y HN -0.018 nan 8.280 nan 0.000 0.446 291 D N 4.173 124.157 120.400 -0.693 0.000 2.440 291 D HA 0.473 5.112 4.640 -0.002 0.000 0.252 291 D C 0.375 176.168 176.300 -0.846 0.000 1.180 291 D CA 0.307 53.989 54.000 -0.531 0.000 0.894 291 D CB 1.673 42.309 40.800 -0.272 0.000 1.111 291 D HN 0.779 nan 8.370 nan 0.000 0.544 292 A N 3.199 125.572 122.820 -0.745 0.000 2.076 292 A HA -0.018 4.301 4.320 -0.002 0.000 0.220 292 A C 1.971 179.422 177.584 -0.222 0.000 1.160 292 A CA 1.791 53.555 52.037 -0.456 0.000 0.653 292 A CB -0.221 18.759 19.000 -0.033 0.000 0.801 292 A HN 0.583 nan 8.150 nan 0.000 0.455 293 A N -0.867 121.836 122.820 -0.195 0.000 2.067 293 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 293 A C 2.080 179.603 177.584 -0.102 0.000 1.156 293 A CA 0.863 52.831 52.037 -0.114 0.000 0.683 293 A CB -0.235 18.706 19.000 -0.099 0.000 0.808 293 A HN 0.355 nan 8.150 nan 0.000 0.455 294 R N -0.282 120.129 120.500 -0.148 0.000 2.200 294 R HA 0.136 4.475 4.340 -0.002 0.000 0.208 294 R C -0.118 176.146 176.300 -0.060 0.000 1.033 294 R CA 0.486 56.524 56.100 -0.103 0.000 1.000 294 R CB -0.174 30.053 30.300 -0.122 0.000 0.906 294 R HN 0.388 nan 8.270 nan 0.000 0.462 295 I N 4.024 124.558 120.570 -0.061 0.000 2.405 295 I HA 0.272 4.441 4.170 -0.002 0.000 0.280 295 I C -2.304 173.910 176.117 0.160 0.000 1.027 295 I CA -3.275 58.053 61.300 0.046 0.000 1.161 295 I CB 0.921 38.943 38.000 0.037 0.000 1.300 295 I HN -0.230 nan 8.210 nan 0.000 0.463 296 P HA 0.180 nan 4.420 nan 0.000 0.271 296 P C -0.118 177.238 177.300 0.093 0.000 1.216 296 P CA -0.224 62.931 63.100 0.092 0.000 0.776 296 P CB 1.164 32.878 31.700 0.024 0.000 0.881 297 A N 3.274 126.091 122.820 -0.005 0.000 2.462 297 A HA 0.124 4.443 4.320 -0.002 0.000 0.243 297 A C 0.288 177.700 177.584 -0.288 0.000 1.076 297 A CA -0.169 51.710 52.037 -0.263 0.000 0.773 297 A CB -0.203 18.699 19.000 -0.163 0.000 1.010 297 A HN 0.573 nan 8.150 nan 0.000 0.493 298 E N 1.147 121.223 120.200 -0.207 0.000 2.113 298 E HA 0.286 4.635 4.350 -0.002 0.000 0.273 298 E C -1.024 175.686 176.600 0.183 0.000 0.924 298 E CA -0.241 56.130 56.400 -0.049 0.000 0.764 298 E CB 0.843 30.610 29.700 0.112 0.000 1.104 298 E HN 0.819 nan 8.360 nan 0.000 0.406 299 H N 1.846 121.028 119.070 0.186 0.000 2.582 299 H HA 0.180 4.735 4.556 -0.002 0.000 0.345 299 H C 0.505 175.803 175.328 -0.050 0.000 1.104 299 H CA -0.880 55.245 56.048 0.128 0.000 1.390 299 H CB 0.880 30.668 29.762 0.044 0.000 1.461 299 H HN 0.405 nan 8.280 nan 0.000 0.551 300 L N 0.846 121.879 121.223 -0.317 0.000 2.472 300 L HA 0.204 4.543 4.340 -0.002 0.000 0.260 300 L C 0.411 177.024 176.870 -0.428 0.000 1.209 300 L CA -0.767 53.486 54.840 -0.978 0.000 0.817 300 L CB 0.654 41.683 42.059 -1.716 0.000 1.106 300 L HN 0.599 nan 8.230 nan 0.000 0.479 301 N N 1.645 120.112 118.700 -0.388 0.000 2.444 301 N HA 0.291 5.030 4.740 -0.002 0.000 0.271 301 N C -1.339 174.034 175.510 -0.229 0.000 1.069 301 N CA -0.280 52.648 53.050 -0.203 0.000 0.965 301 N CB 1.491 39.901 38.487 -0.127 0.000 1.092 301 N HN 0.548 nan 8.380 nan 0.000 0.476 302 V N 4.017 123.843 119.914 -0.147 0.000 2.604 302 V HA 0.272 4.391 4.120 -0.002 0.000 0.305 302 V C 0.293 176.350 176.094 -0.062 0.000 1.043 302 V CA -1.058 61.157 62.300 -0.142 0.000 0.888 302 V CB 1.656 33.430 31.823 -0.082 0.000 0.995 302 V HN 0.679 nan 8.190 nan 0.000 0.429 303 K N 5.140 125.510 120.400 -0.050 0.000 2.336 303 K HA 0.335 4.654 4.320 -0.002 0.000 0.262 303 K C -2.443 174.165 176.600 0.013 0.000 0.992 303 K CA -1.111 55.170 56.287 -0.009 0.000 0.927 303 K CB 0.048 32.552 32.500 0.007 0.000 0.956 303 K HN 0.402 nan 8.250 nan 0.000 0.495 304 P HA -0.054 nan 4.420 nan 0.000 0.269 304 P C 0.805 178.119 177.300 0.022 0.000 1.209 304 P CA -0.070 63.044 63.100 0.022 0.000 0.776 304 P CB 0.603 32.312 31.700 0.015 0.000 0.876 305 L N 1.201 122.436 121.223 0.019 0.000 2.051 305 L HA -0.269 4.070 4.340 -0.002 0.000 0.214 305 L C 2.338 179.190 176.870 -0.031 0.000 1.076 305 L CA 1.865 56.703 54.840 -0.004 0.000 0.758 305 L CB -0.815 41.209 42.059 -0.059 0.000 0.890 305 L HN 0.351 nan 8.230 nan 0.000 0.433 306 E N 0.405 120.583 120.200 -0.036 0.000 2.130 306 E HA -0.244 4.105 4.350 -0.002 0.000 0.196 306 E C 1.605 178.198 176.600 -0.012 0.000 0.998 306 E CA 1.622 58.000 56.400 -0.036 0.000 0.806 306 E CB -0.235 29.451 29.700 -0.024 0.000 0.738 306 E HN 0.677 nan 8.360 nan 0.000 0.459 307 E N 0.214 120.420 120.200 0.009 0.000 2.465 307 E HA 0.100 4.449 4.350 -0.002 0.000 0.195 307 E C -0.038 176.596 176.600 0.057 0.000 1.028 307 E CA -0.193 56.224 56.400 0.029 0.000 0.899 307 E CB 0.138 29.857 29.700 0.031 0.000 1.032 307 E HN 0.190 nan 8.360 nan 0.000 0.468 308 Q N 1.248 121.083 119.800 0.059 0.000 2.299 308 Q HA 0.110 4.449 4.340 -0.002 0.000 0.246 308 Q C -0.243 175.838 176.000 0.134 0.000 0.935 308 Q CA -0.494 55.374 55.803 0.109 0.000 0.887 308 Q CB 1.069 29.874 28.738 0.112 0.000 1.223 308 Q HN 0.295 nan 8.270 nan 0.000 0.439 309 H N 3.920 123.047 119.070 0.095 0.000 2.707 309 H HA 0.048 4.603 4.556 -0.002 0.000 0.359 309 H C -1.656 173.732 175.328 0.100 0.000 1.113 309 H CA -1.737 54.370 56.048 0.099 0.000 1.422 309 H CB 1.212 31.055 29.762 0.135 0.000 1.443 309 H HN 0.484 nan 8.280 nan 0.000 0.591 310 P HA -0.139 nan 4.420 nan 0.000 0.220 310 P C 1.497 178.936 177.300 0.232 0.000 1.144 310 P CA 0.972 64.074 63.100 0.003 0.000 0.800 310 P CB 0.320 31.932 31.700 -0.147 0.000 0.772 311 L N -0.808 120.746 121.223 0.550 0.000 2.418 311 L HA 0.065 4.403 4.340 -0.002 0.000 0.218 311 L C 1.201 178.317 176.870 0.410 0.000 1.125 311 L CA 0.271 55.406 54.840 0.492 0.000 0.835 311 L CB -0.516 41.784 42.059 0.402 0.000 0.953 311 L HN -0.020 nan 8.230 nan 0.000 0.454 312 E N 0.007 120.427 120.200 0.367 0.000 2.376 312 E HA -0.052 4.297 4.350 -0.002 0.000 0.266 312 E C 0.960 177.772 176.600 0.353 0.000 1.009 312 E CA -0.064 56.529 56.400 0.322 0.000 0.902 312 E CB 1.377 31.242 29.700 0.276 0.000 0.972 312 E HN 0.001 nan 8.360 nan 0.000 0.439 313 S N 3.835 119.766 115.700 0.386 0.000 2.380 313 S HA -0.299 4.170 4.470 -0.002 0.000 0.229 313 S C 1.675 176.557 174.600 0.469 0.000 1.050 313 S CA 1.825 60.288 58.200 0.438 0.000 1.100 313 S CB 0.034 63.431 63.200 0.329 0.000 0.984 313 S HN 0.504 nan 8.310 nan 0.000 0.434 314 R N 0.301 121.029 120.500 0.380 0.000 2.120 314 R HA -0.040 4.299 4.340 -0.002 0.000 0.234 314 R C 2.503 178.995 176.300 0.320 0.000 1.123 314 R CA 1.514 57.813 56.100 0.333 0.000 0.975 314 R CB -0.262 30.206 30.300 0.279 0.000 0.866 314 R HN 0.300 nan 8.270 nan 0.000 0.446 315 K N 1.065 121.617 120.400 0.252 0.000 2.025 315 K HA -0.041 4.278 4.320 -0.002 0.000 0.207 315 K C 1.935 178.630 176.600 0.159 0.000 1.049 315 K CA 1.603 57.986 56.287 0.162 0.000 0.933 315 K CB -0.312 32.258 32.500 0.117 0.000 0.714 315 K HN 0.122 nan 8.250 nan 0.000 0.438 316 A N -0.478 122.436 122.820 0.156 0.000 1.902 316 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 316 A C 1.733 179.255 177.584 -0.102 0.000 1.181 316 A CA 1.466 53.484 52.037 -0.032 0.000 0.623 316 A CB -0.934 18.056 19.000 -0.015 0.000 0.818 316 A HN 0.567 nan 8.150 nan 0.000 0.443 317 W N -2.176 119.241 121.300 0.195 0.000 3.353 317 W HA 0.201 4.860 4.660 -0.002 0.000 0.304 317 W C 1.492 178.090 176.519 0.131 0.000 1.273 317 W CA -0.188 57.241 57.345 0.141 0.000 1.773 317 W CB -0.243 29.294 29.460 0.128 0.000 1.095 317 W HN 0.529 nan 8.180 nan 0.000 0.676 318 Y N 2.074 122.495 120.300 0.203 0.000 2.069 318 Y HA -0.392 4.157 4.550 -0.002 0.000 0.278 318 Y C 1.966 177.933 175.900 0.111 0.000 1.175 318 Y CA 2.354 60.536 58.100 0.136 0.000 1.134 318 Y CB -0.452 38.059 38.460 0.085 0.000 0.965 318 Y HN -0.134 nan 8.280 nan 0.000 0.498 319 D N -0.789 119.669 120.400 0.096 0.000 2.117 319 D HA -0.163 4.475 4.640 -0.002 0.000 0.197 319 D C 2.420 178.710 176.300 -0.017 0.000 0.987 319 D CA 1.659 55.644 54.000 -0.024 0.000 0.829 319 D CB -0.487 40.343 40.800 0.050 0.000 0.961 319 D HN 0.336 nan 8.370 nan 0.000 0.460 320 V N 1.383 121.359 119.914 0.103 0.000 2.358 320 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 320 V C 2.535 178.656 176.094 0.045 0.000 1.047 320 V CA 1.694 64.071 62.300 0.127 0.000 1.035 320 V CB -0.786 31.247 31.823 0.350 0.000 0.658 320 V HN 0.173 nan 8.190 nan 0.000 0.452 321 A N 0.626 123.475 122.820 0.048 0.000 1.902 321 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 321 A C 2.415 179.947 177.584 -0.085 0.000 1.181 321 A CA 1.991 54.017 52.037 -0.018 0.000 0.623 321 A CB -1.208 17.800 19.000 0.013 0.000 0.818 321 A HN 0.529 nan 8.150 nan 0.000 0.443 322 G N -0.645 108.048 108.800 -0.178 0.000 2.418 322 G HA2 0.028 3.987 3.960 -0.002 0.000 0.217 322 G HA3 0.028 3.987 3.960 -0.002 0.000 0.217 322 G C 1.715 176.556 174.900 -0.098 0.000 1.158 322 G CA 1.366 46.348 45.100 -0.195 0.000 0.771 322 G HN 0.791 nan 8.290 nan 0.000 0.545 323 A N 0.628 123.404 122.820 -0.072 0.000 1.930 323 A HA 0.117 4.435 4.320 -0.002 0.000 0.217 323 A C 2.378 179.944 177.584 -0.030 0.000 1.175 323 A CA 1.075 53.088 52.037 -0.039 0.000 0.627 323 A CB -0.301 18.681 19.000 -0.030 0.000 0.815 323 A HN 0.370 nan 8.150 nan 0.000 0.443 324 I N -0.531 120.017 120.570 -0.036 0.000 2.226 324 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 324 I C 2.366 178.473 176.117 -0.016 0.000 1.100 324 I CA 1.473 62.753 61.300 -0.033 0.000 1.374 324 I CB -0.223 37.748 38.000 -0.048 0.000 1.057 324 I HN 0.292 nan 8.210 nan 0.000 0.413 325 K N 0.189 120.575 120.400 -0.022 0.000 2.148 325 K HA -0.160 4.159 4.320 -0.002 0.000 0.204 325 K C 1.952 178.555 176.600 0.004 0.000 1.050 325 K CA 1.049 57.331 56.287 -0.009 0.000 0.942 325 K CB -0.112 32.376 32.500 -0.020 0.000 0.724 325 K HN 0.145 nan 8.250 nan 0.000 0.446 326 L N 0.133 121.356 121.223 -0.001 0.000 2.313 326 L HA 0.096 4.435 4.340 -0.002 0.000 0.214 326 L C 0.908 177.798 176.870 0.033 0.000 1.119 326 L CA 1.393 56.241 54.840 0.013 0.000 0.809 326 L CB -0.184 41.878 42.059 0.005 0.000 0.933 326 L HN 0.408 nan 8.230 nan 0.000 0.449 327 G N -0.184 108.637 108.800 0.035 0.000 2.176 327 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.252 327 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.252 327 G C 0.155 175.105 174.900 0.083 0.000 1.024 327 G CA 0.446 45.584 45.100 0.063 0.000 0.755 327 G HN 0.444 nan 8.290 nan 0.000 0.507 328 D N -0.422 120.015 120.400 0.061 0.000 2.393 328 D HA 0.327 4.966 4.640 -0.002 0.000 0.232 328 D C 1.288 177.648 176.300 0.101 0.000 1.192 328 D CA -0.706 53.343 54.000 0.083 0.000 0.882 328 D CB -0.047 40.782 40.800 0.049 0.000 1.038 328 D HN 0.078 nan 8.370 nan 0.000 0.499 329 F N 4.782 124.738 119.950 0.009 0.000 2.043 329 F HA -0.317 4.209 4.527 -0.002 0.000 0.297 329 F C 1.782 177.586 175.800 0.005 0.000 1.118 329 F CA 1.660 59.663 58.000 0.004 0.000 1.202 329 F CB 0.042 39.048 39.000 0.010 0.000 0.965 329 F HN 0.370 nan 8.300 nan 0.000 0.482 330 N N 0.395 119.233 118.700 0.230 0.000 2.166 330 N HA -0.165 4.573 4.740 -0.002 0.000 0.186 330 N C 1.843 177.358 175.510 0.009 0.000 1.019 330 N CA 1.367 54.486 53.050 0.115 0.000 0.856 330 N CB -0.733 37.839 38.487 0.142 0.000 0.993 330 N HN 0.322 nan 8.380 nan 0.000 0.426 331 L N 1.235 122.466 121.223 0.013 0.000 2.156 331 L HA 0.090 4.429 4.340 -0.002 0.000 0.208 331 L C 1.932 178.780 176.870 -0.036 0.000 1.095 331 L CA 0.942 55.778 54.840 -0.006 0.000 0.770 331 L CB -0.330 41.732 42.059 0.006 0.000 0.914 331 L HN 0.063 nan 8.230 nan 0.000 0.439 332 I N -0.707 119.819 120.570 -0.074 0.000 2.179 332 I HA -0.283 3.886 4.170 -0.002 0.000 0.242 332 I C 2.567 178.615 176.117 -0.116 0.000 1.088 332 I CA 1.158 62.399 61.300 -0.099 0.000 1.357 332 I CB -0.626 37.280 38.000 -0.157 0.000 1.051 332 I HN 0.315 nan 8.210 nan 0.000 0.409 333 A N 0.718 123.425 122.820 -0.189 0.000 1.877 333 A HA -0.270 4.049 4.320 -0.002 0.000 0.216 333 A C 2.398 179.941 177.584 -0.068 0.000 1.186 333 A CA 1.995 53.935 52.037 -0.162 0.000 0.620 333 A CB -0.556 18.318 19.000 -0.210 0.000 0.822 333 A HN 0.352 nan 8.150 nan 0.000 0.443 334 K N -0.493 119.879 120.400 -0.046 0.000 2.002 334 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 334 K C 2.227 178.818 176.600 -0.014 0.000 1.048 334 K CA 2.169 58.443 56.287 -0.021 0.000 0.930 334 K CB -0.392 32.102 32.500 -0.009 0.000 0.714 334 K HN 0.636 nan 8.250 nan 0.000 0.438 335 T N -0.921 113.629 114.554 -0.007 0.000 2.821 335 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 335 T C 1.956 176.675 174.700 0.032 0.000 1.046 335 T CA 1.352 63.457 62.100 0.009 0.000 1.139 335 T CB -0.168 68.714 68.868 0.023 0.000 0.871 335 T HN 0.265 nan 8.240 nan 0.000 0.454 336 K N 0.855 121.290 120.400 0.058 0.000 2.057 336 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 336 K C 2.385 179.022 176.600 0.061 0.000 1.050 336 K CA 1.563 57.927 56.287 0.127 0.000 0.935 336 K CB -0.468 32.097 32.500 0.109 0.000 0.715 336 K HN 0.330 nan 8.250 nan 0.000 0.439 337 T N 0.970 115.534 114.554 0.015 0.000 2.788 337 T HA -0.161 4.188 4.350 -0.002 0.000 0.268 337 T C 1.582 176.265 174.700 -0.029 0.000 1.044 337 T CA 1.536 63.634 62.100 -0.003 0.000 1.139 337 T CB -0.140 68.722 68.868 -0.011 0.000 0.867 337 T HN 0.427 nan 8.240 nan 0.000 0.454 338 E N 0.547 120.724 120.200 -0.039 0.000 2.058 338 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 338 E C 2.177 178.707 176.600 -0.118 0.000 0.997 338 E CA 0.912 57.272 56.400 -0.067 0.000 0.801 338 E CB -0.205 29.459 29.700 -0.060 0.000 0.746 338 E HN 0.434 nan 8.360 nan 0.000 0.450 339 L N 0.729 121.862 121.223 -0.150 0.000 2.027 339 L HA -0.165 4.174 4.340 -0.002 0.000 0.206 339 L C 2.109 178.829 176.870 -0.250 0.000 1.074 339 L CA 1.591 56.260 54.840 -0.286 0.000 0.745 339 L CB -0.143 41.644 42.059 -0.454 0.000 0.898 339 L HN 0.145 nan 8.230 nan 0.000 0.433 340 E N -0.611 119.514 120.200 -0.125 0.000 2.204 340 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 340 E C 1.890 178.438 176.600 -0.086 0.000 0.989 340 E CA 1.010 57.363 56.400 -0.079 0.000 0.824 340 E CB 0.062 29.783 29.700 0.035 0.000 0.756 340 E HN 0.457 nan 8.360 nan 0.000 0.477 341 E N 0.838 120.992 120.200 -0.077 0.000 2.107 341 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 341 E C 1.892 178.437 176.600 -0.092 0.000 0.982 341 E CA 1.520 57.880 56.400 -0.066 0.000 0.809 341 E CB -0.240 29.429 29.700 -0.051 0.000 0.756 341 E HN 0.012 nan 8.360 nan 0.000 0.459 342 T N 1.106 115.584 114.554 -0.126 0.000 2.746 342 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 342 T C 1.622 176.227 174.700 -0.159 0.000 1.039 342 T CA 1.358 63.372 62.100 -0.143 0.000 1.142 342 T CB -0.159 68.597 68.868 -0.185 0.000 0.866 342 T HN 0.179 nan 8.240 nan 0.000 0.444 343 Q N 0.803 120.483 119.800 -0.201 0.000 2.079 343 Q HA 0.030 4.369 4.340 -0.002 0.000 0.200 343 Q C 2.552 178.462 176.000 -0.150 0.000 0.974 343 Q CA 1.160 56.833 55.803 -0.216 0.000 0.840 343 Q CB -0.284 28.287 28.738 -0.278 0.000 0.898 343 Q HN 0.513 nan 8.270 nan 0.000 0.430 344 R N 0.652 121.084 120.500 -0.112 0.000 2.081 344 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 344 R C 2.157 178.421 176.300 -0.060 0.000 1.131 344 R CA 1.290 57.347 56.100 -0.072 0.000 0.960 344 R CB -0.095 30.177 30.300 -0.048 0.000 0.856 344 R HN 0.395 nan 8.270 nan 0.000 0.436 345 E N 0.571 120.733 120.200 -0.063 0.000 2.077 345 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 345 E C 2.058 178.634 176.600 -0.040 0.000 0.989 345 E CA 1.001 57.373 56.400 -0.047 0.000 0.800 345 E CB -0.079 29.590 29.700 -0.050 0.000 0.746 345 E HN 0.283 nan 8.360 nan 0.000 0.452 346 L N 0.589 121.779 121.223 -0.055 0.000 2.046 346 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 346 L C 2.529 179.393 176.870 -0.010 0.000 1.077 346 L CA 0.862 55.683 54.840 -0.032 0.000 0.747 346 L CB -0.311 41.713 42.059 -0.058 0.000 0.896 346 L HN 0.068 nan 8.230 nan 0.000 0.432 347 R N 0.556 121.036 120.500 -0.033 0.000 2.096 347 R HA -0.123 4.216 4.340 -0.002 0.000 0.235 347 R C 2.147 178.447 176.300 -0.000 0.000 1.127 347 R CA 1.200 57.292 56.100 -0.013 0.000 0.968 347 R CB -0.444 29.836 30.300 -0.033 0.000 0.861 347 R HN 0.438 nan 8.270 nan 0.000 0.440 348 K N 0.455 120.848 120.400 -0.011 0.000 2.103 348 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 348 K C 2.052 178.653 176.600 0.003 0.000 1.052 348 K CA 0.951 57.234 56.287 -0.007 0.000 0.945 348 K CB -0.012 32.480 32.500 -0.014 0.000 0.722 348 K HN 0.261 nan 8.250 nan 0.000 0.443 349 E N 1.665 121.868 120.200 0.005 0.000 2.047 349 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 349 E C 1.629 178.244 176.600 0.024 0.000 0.987 349 E CA 1.257 57.664 56.400 0.011 0.000 0.799 349 E CB 0.164 29.871 29.700 0.011 0.000 0.752 349 E HN 0.273 nan 8.360 nan 0.000 0.449 350 E N 0.247 120.470 120.200 0.039 0.000 2.085 350 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 350 E C 2.063 178.688 176.600 0.042 0.000 0.994 350 E CA 1.348 57.781 56.400 0.056 0.000 0.801 350 E CB -0.082 29.672 29.700 0.091 0.000 0.743 350 E HN 0.193 nan 8.360 nan 0.000 0.453 351 E N 0.953 121.173 120.200 0.032 0.000 2.072 351 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 351 E C 1.834 178.444 176.600 0.017 0.000 0.985 351 E CA 1.368 57.783 56.400 0.024 0.000 0.801 351 E CB -0.181 29.528 29.700 0.016 0.000 0.750 351 E HN 0.237 nan 8.360 nan 0.000 0.452 352 A N 0.176 123.004 122.820 0.014 0.000 1.929 352 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 352 A C 2.070 179.660 177.584 0.011 0.000 1.176 352 A CA 1.698 53.741 52.037 0.009 0.000 0.628 352 A CB -0.363 18.641 19.000 0.006 0.000 0.816 352 A HN 0.126 nan 8.150 nan 0.000 0.444 353 K N -0.682 119.727 120.400 0.015 0.000 2.444 353 K HA 0.211 4.530 4.320 -0.002 0.000 0.193 353 K C 0.811 177.420 176.600 0.015 0.000 1.024 353 K CA 0.729 57.024 56.287 0.014 0.000 1.077 353 K CB -0.458 32.051 32.500 0.016 0.000 0.833 353 K HN 0.768 nan 8.250 nan 0.000 0.517 354 G N 1.236 110.047 108.800 0.018 0.000 2.272 354 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.280 354 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.280 354 G C -0.266 174.647 174.900 0.023 0.000 1.067 354 G CA 0.355 45.466 45.100 0.019 0.000 0.902 354 G HN 0.178 nan 8.290 nan 0.000 0.500 355 I N 0.467 121.057 120.570 0.033 0.000 2.648 355 I HA 0.691 4.860 4.170 -0.002 0.000 0.304 355 I C 0.745 176.901 176.117 0.065 0.000 1.009 355 I CA -0.817 60.507 61.300 0.040 0.000 1.114 355 I CB 1.808 39.833 38.000 0.043 0.000 1.293 355 I HN 0.453 nan 8.210 nan 0.000 0.449 356 S N 4.148 119.889 115.700 0.067 0.000 2.600 356 S HA 0.473 4.942 4.470 -0.002 0.000 0.300 356 S C -0.923 173.764 174.600 0.146 0.000 1.087 356 S CA -0.800 57.467 58.200 0.111 0.000 0.965 356 S CB 2.380 65.631 63.200 0.084 0.000 1.089 356 S HN 0.675 nan 8.310 nan 0.000 0.496 357 W N 2.392 123.716 121.300 0.039 0.000 2.311 357 W HA 0.299 4.958 4.660 -0.002 0.000 0.310 357 W C -1.035 175.515 176.519 0.052 0.000 1.274 357 W CA -0.294 57.076 57.345 0.041 0.000 1.215 357 W CB 0.647 30.135 29.460 0.047 0.000 1.227 357 W HN 0.751 nan 8.180 nan 0.000 0.523 358 Q N 5.000 124.380 119.800 -0.701 0.000 2.303 358 Q HA 0.229 4.568 4.340 -0.002 0.000 0.257 358 Q C -0.213 175.445 176.000 -0.570 0.000 0.941 358 Q CA -0.761 54.764 55.803 -0.462 0.000 0.931 358 Q CB 1.556 30.082 28.738 -0.353 0.000 1.215 358 Q HN 0.246 nan 8.270 nan 0.000 0.437 359 R N 1.222 121.652 120.500 -0.117 0.000 2.643 359 R HA 0.047 4.386 4.340 -0.002 0.000 0.270 359 R C 1.019 177.292 176.300 -0.045 0.000 1.061 359 R CA 0.284 56.414 56.100 0.050 0.000 1.107 359 R CB 0.249 30.715 30.300 0.276 0.000 0.999 359 R HN 0.588 nan 8.270 nan 0.000 0.460 360 R N 1.288 121.729 120.500 -0.098 0.000 2.052 360 R HA 0.036 4.375 4.340 -0.002 0.000 0.224 360 R C 0.451 176.665 176.300 -0.143 0.000 1.149 360 R CA 1.196 57.111 56.100 -0.309 0.000 0.962 360 R CB 0.212 30.044 30.300 -0.780 0.000 0.856 360 R HN 0.629 nan 8.270 nan 0.000 0.433 361 W N -1.010 120.418 121.300 0.212 0.000 2.870 361 W HA 0.304 4.963 4.660 -0.002 0.000 0.358 361 W C -0.716 175.636 176.519 -0.278 0.000 1.043 361 W CA -0.416 56.922 57.345 -0.012 0.000 1.692 361 W CB 0.206 29.673 29.460 0.012 0.000 1.100 361 W HN -0.106 nan 8.180 nan 0.000 0.557 362 F N 1.272 121.480 119.950 0.430 0.000 2.588 362 F HA 0.555 5.081 4.527 -0.002 0.000 0.314 362 F C 0.307 176.411 175.800 0.505 0.000 1.069 362 F CA -1.021 57.255 58.000 0.459 0.000 0.931 362 F CB 1.439 40.690 39.000 0.418 0.000 1.260 362 F HN -0.563 nan 8.300 nan 0.000 0.465 363 K N 1.140 121.976 120.400 0.726 0.000 2.469 363 K HA 0.306 4.625 4.320 -0.002 0.000 0.254 363 K C -1.668 175.125 176.600 0.323 0.000 0.939 363 K CA -0.845 55.743 56.287 0.501 0.000 0.812 363 K CB 2.058 34.708 32.500 0.250 0.000 1.301 363 K HN 0.664 nan 8.250 nan 0.000 0.433 364 D N 1.431 121.631 120.400 -0.333 0.000 2.295 364 D HA 0.213 4.852 4.640 -0.002 0.000 0.248 364 D C -0.570 175.547 176.300 -0.305 0.000 1.154 364 D CA -0.174 53.372 54.000 -0.757 0.000 0.857 364 D CB 0.133 40.086 40.800 -1.411 0.000 1.117 364 D HN 0.085 nan 8.370 nan 0.000 0.468 365 F N 1.111 120.947 119.950 -0.189 0.000 2.404 365 F HA 0.149 4.675 4.527 -0.002 0.000 0.354 365 F C 0.874 176.696 175.800 0.036 0.000 1.122 365 F CA -0.963 57.017 58.000 -0.033 0.000 1.080 365 F CB 1.221 40.274 39.000 0.088 0.000 1.131 365 F HN 0.228 nan 8.300 nan 0.000 0.471 366 D N 3.359 123.784 120.400 0.041 0.000 2.352 366 D HA -0.005 4.633 4.640 -0.002 0.000 0.245 366 D C 0.186 176.565 176.300 0.132 0.000 1.224 366 D CA 0.180 54.212 54.000 0.054 0.000 0.879 366 D CB 0.308 41.085 40.800 -0.037 0.000 1.057 366 D HN 0.441 nan 8.370 nan 0.000 0.491 367 Y N 1.281 121.633 120.300 0.086 0.000 2.471 367 Y HA -0.007 4.542 4.550 -0.002 0.000 0.286 367 Y C 1.469 177.430 175.900 0.101 0.000 1.188 367 Y CA -0.189 58.002 58.100 0.153 0.000 1.286 367 Y CB -0.102 38.532 38.460 0.290 0.000 1.072 367 Y HN 0.221 nan 8.280 nan 0.000 0.517 368 S N -1.451 114.351 115.700 0.171 0.000 2.592 368 S HA 0.107 4.576 4.470 -0.002 0.000 0.271 368 S C 1.352 175.995 174.600 0.072 0.000 1.326 368 S CA -0.511 57.755 58.200 0.109 0.000 1.024 368 S CB 1.550 64.789 63.200 0.064 0.000 0.921 368 S HN 0.038 nan 8.310 nan 0.000 0.527 369 V N 1.351 121.302 119.914 0.061 0.000 2.392 369 V HA -0.075 4.044 4.120 -0.002 0.000 0.249 369 V C 1.692 177.799 176.094 0.022 0.000 1.059 369 V CA 1.949 64.273 62.300 0.039 0.000 1.051 369 V CB -1.412 30.431 31.823 0.034 0.000 0.658 369 V HN 1.086 nan 8.190 nan 0.000 0.455 370 T N -0.999 113.568 114.554 0.021 0.000 3.332 370 T HA 0.418 4.767 4.350 -0.002 0.000 0.385 370 T C -2.113 172.589 174.700 0.004 0.000 1.695 370 T CA -1.575 60.530 62.100 0.009 0.000 1.397 370 T CB 0.954 69.827 68.868 0.008 0.000 1.100 370 T HN 0.270 nan 8.240 nan 0.000 0.669 371 P HA 0.246 nan 4.420 nan 0.000 0.274 371 P C -0.197 177.087 177.300 -0.027 0.000 1.246 371 P CA -0.405 62.686 63.100 -0.016 0.000 0.795 371 P CB 0.979 32.663 31.700 -0.026 0.000 1.006 372 E N 0.733 120.910 120.200 -0.038 0.000 2.415 372 E HA -0.046 4.303 4.350 -0.002 0.000 0.263 372 E C 1.117 177.689 176.600 -0.047 0.000 0.995 372 E CA 0.137 56.514 56.400 -0.040 0.000 0.915 372 E CB 0.309 29.980 29.700 -0.047 0.000 0.951 372 E HN 0.422 nan 8.360 nan 0.000 0.449 373 E N 2.035 122.212 120.200 -0.037 0.000 2.219 373 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 373 E C 1.597 178.167 176.600 -0.049 0.000 0.998 373 E CA 1.109 57.486 56.400 -0.038 0.000 0.818 373 E CB -0.007 29.676 29.700 -0.028 0.000 0.741 373 E HN 0.705 nan 8.360 nan 0.000 0.477 374 G N 0.238 109.005 108.800 -0.055 0.000 3.020 374 G HA2 0.317 4.276 3.960 -0.002 0.000 0.217 374 G HA3 0.317 4.276 3.960 -0.002 0.000 0.217 374 G C 0.389 175.232 174.900 -0.095 0.000 1.144 374 G CA 0.244 45.305 45.100 -0.064 0.000 0.760 374 G HN 0.257 nan 8.290 nan 0.000 0.548 375 A N 0.117 122.871 122.820 -0.110 0.000 2.332 375 A HA 0.680 4.999 4.320 -0.002 0.000 0.258 375 A C 0.131 177.580 177.584 -0.225 0.000 1.087 375 A CA -0.404 51.533 52.037 -0.167 0.000 0.802 375 A CB 0.438 19.344 19.000 -0.157 0.000 1.042 375 A HN 0.225 nan 8.150 nan 0.000 0.489 376 L N 0.944 121.941 121.223 -0.377 0.000 2.395 376 L HA 0.413 4.751 4.340 -0.002 0.000 0.269 376 L C -0.397 176.205 176.870 -0.448 0.000 1.133 376 L CA -0.449 54.064 54.840 -0.545 0.000 0.812 376 L CB 0.992 42.394 42.059 -1.097 0.000 1.125 376 L HN 0.395 nan 8.230 nan 0.000 0.452 377 V N 2.599 122.377 119.914 -0.226 0.000 2.715 377 V HA 0.418 4.537 4.120 -0.002 0.000 0.310 377 V C -1.924 174.263 176.094 0.156 0.000 1.054 377 V CA -1.578 60.696 62.300 -0.043 0.000 0.928 377 V CB 1.873 33.660 31.823 -0.059 0.000 1.007 377 V HN 0.686 nan 8.190 nan 0.000 0.437 378 P HA 0.138 nan 4.420 nan 0.000 0.270 378 P C -0.538 176.744 177.300 -0.030 0.000 1.227 378 P CA -0.154 62.891 63.100 -0.092 0.000 0.788 378 P CB 0.916 32.261 31.700 -0.593 0.000 0.926 379 E N 0.899 121.085 120.200 -0.024 0.000 2.322 379 E HA 0.115 4.464 4.350 -0.002 0.000 0.257 379 E C 1.388 177.981 176.600 -0.012 0.000 1.155 379 E CA -0.593 55.804 56.400 -0.004 0.000 0.936 379 E CB 0.666 30.367 29.700 0.001 0.000 1.130 379 E HN 0.322 nan 8.360 nan 0.000 0.465 380 K N 0.639 121.035 120.400 -0.007 0.000 1.980 380 K HA -0.153 4.166 4.320 -0.002 0.000 0.223 380 K C 0.640 177.237 176.600 -0.004 0.000 1.052 380 K CA 1.590 57.873 56.287 -0.007 0.000 0.974 380 K CB -0.061 32.435 32.500 -0.007 0.000 0.734 380 K HN 0.372 nan 8.250 nan 0.000 0.447 381 D N 1.999 122.397 120.400 -0.004 0.000 2.856 381 D HA -0.005 4.634 4.640 -0.002 0.000 0.242 381 D C -0.602 175.702 176.300 0.008 0.000 1.226 381 D CA 0.213 54.211 54.000 -0.003 0.000 0.855 381 D CB -0.706 40.089 40.800 -0.009 0.000 1.065 381 D HN 0.211 nan 8.370 nan 0.000 0.462 382 D N -0.048 120.365 120.400 0.023 0.000 2.586 382 D HA -0.076 4.563 4.640 -0.002 0.000 0.234 382 D C 1.275 177.620 176.300 0.075 0.000 1.132 382 D CA 0.540 54.578 54.000 0.063 0.000 0.860 382 D CB 0.995 41.864 40.800 0.114 0.000 1.159 382 D HN -0.118 nan 8.370 nan 0.000 0.490 383 T N 3.504 118.109 114.554 0.084 0.000 2.737 383 T HA -0.167 4.182 4.350 -0.002 0.000 0.265 383 T C 1.500 176.257 174.700 0.096 0.000 1.038 383 T CA 0.723 62.863 62.100 0.067 0.000 1.144 383 T CB -0.414 68.494 68.868 0.067 0.000 0.866 383 T HN 0.530 nan 8.240 nan 0.000 0.434 384 F N 1.967 121.924 119.950 0.012 0.000 2.095 384 F HA -0.048 4.478 4.527 -0.002 0.000 0.298 384 F C 1.926 177.693 175.800 -0.055 0.000 1.104 384 F CA 1.016 58.980 58.000 -0.061 0.000 1.232 384 F CB -0.703 38.240 39.000 -0.095 0.000 0.987 384 F HN 0.054 nan 8.300 nan 0.000 0.475 385 L N 0.662 121.850 121.223 -0.058 0.000 2.012 385 L HA -0.286 4.053 4.340 -0.002 0.000 0.210 385 L C 2.657 179.408 176.870 -0.199 0.000 1.073 385 L CA 2.219 56.965 54.840 -0.156 0.000 0.748 385 L CB -0.918 41.178 42.059 0.061 0.000 0.891 385 L HN 0.243 nan 8.230 nan 0.000 0.431 386 K N 0.369 120.698 120.400 -0.119 0.000 2.097 386 K HA -0.140 4.179 4.320 -0.002 0.000 0.205 386 K C 1.981 178.488 176.600 -0.156 0.000 1.050 386 K CA 1.286 57.505 56.287 -0.114 0.000 0.938 386 K CB -0.330 32.127 32.500 -0.072 0.000 0.718 386 K HN 0.266 nan 8.250 nan 0.000 0.442 387 L N 0.932 122.046 121.223 -0.182 0.000 2.109 387 L HA -0.019 4.320 4.340 -0.002 0.000 0.207 387 L C 2.864 179.574 176.870 -0.265 0.000 1.086 387 L CA 0.956 55.685 54.840 -0.185 0.000 0.760 387 L CB -0.589 41.395 42.059 -0.126 0.000 0.910 387 L HN 0.354 nan 8.230 nan 0.000 0.437 388 A N -0.650 121.902 122.820 -0.447 0.000 1.902 388 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 388 A C 2.555 179.950 177.584 -0.315 0.000 1.181 388 A CA 2.000 53.736 52.037 -0.502 0.000 0.623 388 A CB -0.657 17.813 19.000 -0.883 0.000 0.818 388 A HN 0.350 nan 8.150 nan 0.000 0.443 389 S N -0.315 115.228 115.700 -0.262 0.000 2.368 389 S HA -0.060 4.409 4.470 -0.002 0.000 0.225 389 S C 2.166 176.676 174.600 -0.151 0.000 1.030 389 S CA 1.607 59.703 58.200 -0.174 0.000 0.999 389 S CB -0.472 62.648 63.200 -0.134 0.000 0.844 389 S HN 0.823 nan 8.310 nan 0.000 0.459 390 A N 0.757 123.486 122.820 -0.151 0.000 1.933 390 A HA 0.046 4.365 4.320 -0.002 0.000 0.218 390 A C 2.040 179.539 177.584 -0.142 0.000 1.175 390 A CA 1.527 53.487 52.037 -0.127 0.000 0.628 390 A CB -0.591 18.340 19.000 -0.115 0.000 0.814 390 A HN 0.584 nan 8.150 nan 0.000 0.444 391 L N -0.990 120.125 121.223 -0.180 0.000 2.529 391 L HA 0.208 4.547 4.340 -0.002 0.000 0.223 391 L C 0.596 177.322 176.870 -0.240 0.000 1.113 391 L CA 1.174 55.879 54.840 -0.225 0.000 0.861 391 L CB -0.731 41.168 42.059 -0.267 0.000 1.012 391 L HN 0.551 nan 8.230 nan 0.000 0.461 392 N N -0.813 117.770 118.700 -0.195 0.000 2.758 392 N HA -0.253 4.486 4.740 -0.002 0.000 0.248 392 N C -0.587 174.817 175.510 -0.177 0.000 1.076 392 N CA 0.896 53.848 53.050 -0.164 0.000 0.696 392 N CB -1.535 36.869 38.487 -0.139 0.000 0.979 392 N HN 0.367 nan 8.380 nan 0.000 0.550 393 L N 0.269 121.368 121.223 -0.207 0.000 2.312 393 L HA 0.552 4.891 4.340 -0.002 0.000 0.281 393 L C 0.519 177.313 176.870 -0.127 0.000 1.070 393 L CA -0.229 54.502 54.840 -0.181 0.000 0.805 393 L CB 1.358 43.288 42.059 -0.215 0.000 1.174 393 L HN 0.229 nan 8.230 nan 0.000 0.434 394 S N 1.457 117.130 115.700 -0.045 0.000 2.549 394 S HA 0.098 4.567 4.470 -0.002 0.000 0.283 394 S C 1.065 175.709 174.600 0.073 0.000 1.320 394 S CA 0.172 58.382 58.200 0.016 0.000 1.058 394 S CB 0.381 63.616 63.200 0.057 0.000 0.882 394 S HN 0.841 nan 8.310 nan 0.000 0.498 395 T N 1.958 116.576 114.554 0.107 0.000 3.122 395 T HA 0.296 4.645 4.350 -0.002 0.000 0.250 395 T C 0.411 175.360 174.700 0.415 0.000 1.067 395 T CA -0.199 62.061 62.100 0.267 0.000 0.966 395 T CB -0.132 68.856 68.868 0.199 0.000 1.002 395 T HN 0.536 nan 8.240 nan 0.000 0.542 396 K N 1.464 122.030 120.400 0.277 0.000 2.127 396 K HA 0.300 4.619 4.320 -0.002 0.000 0.240 396 K C -0.099 176.675 176.600 0.290 0.000 1.024 396 K CA -0.590 55.835 56.287 0.230 0.000 0.918 396 K CB 0.374 32.970 32.500 0.160 0.000 1.108 396 K HN 0.108 nan 8.250 nan 0.000 0.485 397 N N 0.469 119.299 118.700 0.217 0.000 3.111 397 N HA 0.084 4.823 4.740 -0.002 0.000 0.302 397 N C -0.832 174.934 175.510 0.427 0.000 1.317 397 N CA -0.493 52.741 53.050 0.306 0.000 1.151 397 N CB 0.391 38.980 38.487 0.169 0.000 1.456 397 N HN 0.416 nan 8.380 nan 0.000 0.547 398 A N 1.028 124.059 122.820 0.352 0.000 2.248 398 A HA 0.589 4.908 4.320 -0.002 0.000 0.316 398 A C -2.288 175.277 177.584 -0.033 0.000 1.101 398 A CA -1.613 50.577 52.037 0.256 0.000 0.875 398 A CB 0.362 19.446 19.000 0.139 0.000 1.207 398 A HN 0.094 nan 8.150 nan 0.000 0.504 399 P HA 0.080 nan 4.420 nan 0.000 0.266 399 P C -0.308 176.785 177.300 -0.345 0.000 1.193 399 P CA 0.251 62.795 63.100 -0.926 0.000 0.770 399 P CB 0.353 31.710 31.700 -0.572 0.000 0.836 400 S N 1.934 117.466 115.700 -0.279 0.000 2.563 400 S HA 0.264 4.733 4.470 -0.002 0.000 0.294 400 S C 1.581 176.209 174.600 0.046 0.000 1.279 400 S CA 1.132 59.321 58.200 -0.019 0.000 1.069 400 S CB -0.667 62.554 63.200 0.034 0.000 0.828 400 S HN 0.933 nan 8.310 nan 0.000 0.497 401 G N 2.716 111.601 108.800 0.142 0.000 2.176 401 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.253 401 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.253 401 G C 0.181 175.196 174.900 0.192 0.000 0.979 401 G CA 0.125 45.382 45.100 0.262 0.000 0.641 401 G HN 0.763 nan 8.290 nan 0.000 0.530 402 T N 1.954 116.560 114.554 0.086 0.000 2.853 402 T HA 0.467 4.816 4.350 -0.002 0.000 0.298 402 T C 0.542 175.258 174.700 0.027 0.000 0.978 402 T CA 0.177 62.309 62.100 0.054 0.000 1.152 402 T CB 1.165 70.055 68.868 0.037 0.000 0.914 402 T HN 0.264 nan 8.240 nan 0.000 0.539 403 L N 3.675 124.903 121.223 0.008 0.000 2.379 403 L HA 0.361 4.700 4.340 -0.002 0.000 0.269 403 L C 0.344 177.199 176.870 -0.026 0.000 1.084 403 L CA -0.428 54.385 54.840 -0.044 0.000 0.802 403 L CB 0.731 42.753 42.059 -0.060 0.000 1.175 403 L HN 0.356 nan 8.230 nan 0.000 0.448 404 V N 2.256 122.143 119.914 -0.044 0.000 2.557 404 V HA 0.312 4.431 4.120 -0.002 0.000 0.301 404 V C 1.213 177.297 176.094 -0.017 0.000 1.026 404 V CA 1.458 63.742 62.300 -0.026 0.000 1.137 404 V CB 0.021 31.821 31.823 -0.039 0.000 0.917 404 V HN 1.033 nan 8.190 nan 0.000 0.484 405 G N 3.804 112.603 108.800 -0.002 0.000 2.254 405 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.225 405 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.225 405 G C -0.006 174.899 174.900 0.007 0.000 1.003 405 G CA 0.008 45.108 45.100 0.000 0.000 0.622 405 G HN 0.667 nan 8.290 nan 0.000 0.507 406 D N 0.373 120.780 120.400 0.010 0.000 2.378 406 D HA 0.295 4.934 4.640 -0.002 0.000 0.238 406 D C 1.453 177.767 176.300 0.023 0.000 1.180 406 D CA 0.323 54.334 54.000 0.017 0.000 0.895 406 D CB 0.723 41.536 40.800 0.022 0.000 1.192 406 D HN 0.332 nan 8.370 nan 0.000 0.438 407 K N 0.943 121.358 120.400 0.024 0.000 2.044 407 K HA -0.218 4.101 4.320 -0.002 0.000 0.210 407 K C 1.255 177.878 176.600 0.038 0.000 1.049 407 K CA 1.315 57.619 56.287 0.028 0.000 0.927 407 K CB 0.156 32.672 32.500 0.026 0.000 0.713 407 K HN 0.300 nan 8.250 nan 0.000 0.443 408 E N 0.715 120.941 120.200 0.043 0.000 2.204 408 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 408 E C 1.590 178.232 176.600 0.069 0.000 0.990 408 E CA 1.355 57.791 56.400 0.060 0.000 0.821 408 E CB -0.190 29.542 29.700 0.054 0.000 0.750 408 E HN 0.494 nan 8.360 nan 0.000 0.477 409 D N 0.307 120.740 120.400 0.055 0.000 2.234 409 D HA -0.051 4.587 4.640 -0.002 0.000 0.205 409 D C 1.268 177.598 176.300 0.050 0.000 0.962 409 D CA 0.515 54.549 54.000 0.057 0.000 0.855 409 D CB 0.158 40.983 40.800 0.042 0.000 0.951 409 D HN -0.042 nan 8.370 nan 0.000 0.500 410 R N 0.139 120.664 120.500 0.042 0.000 2.356 410 R HA 0.114 4.453 4.340 -0.002 0.000 0.234 410 R C 0.382 176.705 176.300 0.039 0.000 0.929 410 R CA -0.172 55.950 56.100 0.035 0.000 1.084 410 R CB 0.167 30.483 30.300 0.027 0.000 1.105 410 R HN 0.035 nan 8.270 nan 0.000 0.515 411 K N 2.080 122.510 120.400 0.050 0.000 2.350 411 K HA 0.020 4.339 4.320 -0.002 0.000 0.279 411 K C -0.373 176.255 176.600 0.046 0.000 1.027 411 K CA -0.022 56.295 56.287 0.051 0.000 0.969 411 K CB 0.684 33.224 32.500 0.066 0.000 0.954 411 K HN 0.043 nan 8.250 nan 0.000 0.474 412 E N 2.494 122.717 120.200 0.038 0.000 2.404 412 E HA -0.073 4.276 4.350 -0.002 0.000 0.261 412 E C -0.506 176.115 176.600 0.034 0.000 1.074 412 E CA 0.157 56.577 56.400 0.033 0.000 0.917 412 E CB 0.384 30.100 29.700 0.026 0.000 0.965 412 E HN 0.799 nan 8.360 nan 0.000 0.433 413 D N 1.023 121.442 120.400 0.031 0.000 2.755 413 D HA -0.243 4.396 4.640 -0.002 0.000 0.227 413 D C -0.822 175.499 176.300 0.034 0.000 1.211 413 D CA 0.342 54.359 54.000 0.029 0.000 0.663 413 D CB -1.183 39.631 40.800 0.022 0.000 0.983 413 D HN 0.051 nan 8.370 nan 0.000 0.407 414 L N 1.038 122.288 121.223 0.045 0.000 2.282 414 L HA 0.368 4.706 4.340 -0.002 0.000 0.288 414 L C 0.622 177.523 176.870 0.052 0.000 1.033 414 L CA -0.429 54.445 54.840 0.057 0.000 0.807 414 L CB 1.709 43.816 42.059 0.079 0.000 1.209 414 L HN 0.309 nan 8.230 nan 0.000 0.423 415 S N 2.644 118.366 115.700 0.037 0.000 2.617 415 S HA 0.455 4.924 4.470 -0.002 0.000 0.259 415 S C 0.274 174.883 174.600 0.015 0.000 1.301 415 S CA -0.499 57.712 58.200 0.017 0.000 0.984 415 S CB 0.842 64.035 63.200 -0.012 0.000 0.954 415 S HN 0.655 nan 8.310 nan 0.000 0.572 416 S N 0.443 116.134 115.700 -0.015 0.000 2.526 416 S HA 0.368 4.837 4.470 -0.002 0.000 0.220 416 S C -0.545 173.933 174.600 -0.204 0.000 1.159 416 S CA -0.542 57.625 58.200 -0.055 0.000 1.196 416 S CB -0.491 62.789 63.200 0.133 0.000 1.225 416 S HN 0.602 nan 8.310 nan 0.000 0.432 417 I N 2.961 123.330 120.570 -0.334 0.000 2.331 417 I HA 0.419 4.588 4.170 -0.002 0.000 0.292 417 I C -0.280 175.478 176.117 -0.599 0.000 0.998 417 I CA -0.413 60.685 61.300 -0.337 0.000 1.267 417 I CB 0.753 38.584 38.000 -0.282 0.000 1.386 417 I HN 0.302 nan 8.210 nan 0.000 0.476 418 H N 4.240 123.227 119.070 -0.139 0.000 2.679 418 H HA 0.245 4.800 4.556 -0.002 0.000 0.360 418 H C -1.327 173.793 175.328 -0.347 0.000 1.105 418 H CA -0.786 55.094 56.048 -0.280 0.000 1.196 418 H CB 1.484 31.149 29.762 -0.161 0.000 1.636 418 H HN 0.494 nan 8.280 nan 0.000 0.531 419 W N 2.618 123.672 121.300 -0.409 0.000 2.272 419 W HA 0.401 5.060 4.660 -0.002 0.000 0.318 419 W C 0.523 177.105 176.519 0.106 0.000 1.255 419 W CA -0.353 56.916 57.345 -0.127 0.000 1.200 419 W CB 0.801 30.066 29.460 -0.326 0.000 1.170 419 W HN 0.164 nan 8.180 nan 0.000 0.549 420 R N 2.987 123.794 120.500 0.511 0.000 2.628 420 R HA 0.296 4.634 4.340 -0.002 0.000 0.288 420 R C -1.131 175.475 176.300 0.511 0.000 0.980 420 R CA -1.378 54.940 56.100 0.363 0.000 0.891 420 R CB 1.578 31.849 30.300 -0.049 0.000 1.188 420 R HN 0.405 nan 8.270 nan 0.000 0.450 421 F N 2.744 122.846 119.950 0.253 0.000 2.484 421 F HA 0.095 4.621 4.527 -0.002 0.000 0.360 421 F C 0.025 175.784 175.800 -0.068 0.000 1.101 421 F CA 0.102 58.063 58.000 -0.066 0.000 1.251 421 F CB 0.772 39.729 39.000 -0.072 0.000 1.132 421 F HN 0.182 nan 8.300 nan 0.000 0.570 422 Q N 6.195 125.562 119.800 -0.722 0.000 2.506 422 Q HA 0.153 4.492 4.340 -0.002 0.000 0.242 422 Q C 1.042 176.434 176.000 -1.014 0.000 1.060 422 Q CA -0.485 54.972 55.803 -0.576 0.000 0.826 422 Q CB 1.245 29.879 28.738 -0.175 0.000 1.169 422 Q HN 0.755 nan 8.270 nan 0.000 0.521 423 R N 2.230 122.028 120.500 -1.170 0.000 2.117 423 R HA -0.205 4.134 4.340 -0.002 0.000 0.243 423 R C 0.830 176.916 176.300 -0.357 0.000 1.143 423 R CA 1.903 57.475 56.100 -0.880 0.000 0.968 423 R CB 0.280 30.303 30.300 -0.461 0.000 0.863 423 R HN 0.401 nan 8.270 nan 0.000 0.444 424 E N 0.104 120.149 120.200 -0.259 0.000 2.118 424 E HA -0.140 4.209 4.350 -0.002 0.000 0.195 424 E C 1.891 178.447 176.600 -0.073 0.000 0.992 424 E CA 1.446 57.768 56.400 -0.130 0.000 0.804 424 E CB -0.256 29.388 29.700 -0.095 0.000 0.741 424 E HN 0.355 nan 8.360 nan 0.000 0.458 425 L N -0.332 120.859 121.223 -0.054 0.000 2.201 425 L HA -0.094 4.244 4.340 -0.002 0.000 0.212 425 L C 2.307 179.324 176.870 0.245 0.000 1.105 425 L CA 0.885 55.791 54.840 0.110 0.000 0.775 425 L CB -0.406 41.761 42.059 0.181 0.000 0.913 425 L HN 0.404 nan 8.230 nan 0.000 0.440 426 W N 1.560 122.798 121.300 -0.104 0.000 2.453 426 W HA -0.140 4.519 4.660 -0.002 0.000 0.289 426 W C 1.711 178.184 176.519 -0.077 0.000 1.215 426 W CA 0.776 58.006 57.345 -0.192 0.000 1.297 426 W CB 0.090 29.385 29.460 -0.274 0.000 1.113 426 W HN 0.205 nan 8.180 nan 0.000 0.551 427 D N 0.931 121.215 120.400 -0.194 0.000 2.149 427 D HA -0.236 4.403 4.640 -0.002 0.000 0.198 427 D C 1.679 177.831 176.300 -0.247 0.000 0.990 427 D CA 1.982 55.821 54.000 -0.269 0.000 0.839 427 D CB -0.469 40.254 40.800 -0.129 0.000 0.948 427 D HN 0.578 nan 8.370 nan 0.000 0.460 428 E N 0.895 121.009 120.200 -0.143 0.000 2.444 428 E HA 0.034 4.383 4.350 -0.002 0.000 0.191 428 E C 0.216 176.772 176.600 -0.072 0.000 1.041 428 E CA -0.334 56.009 56.400 -0.095 0.000 0.883 428 E CB 0.036 29.709 29.700 -0.044 0.000 1.024 428 E HN -0.057 nan 8.360 nan 0.000 0.470 429 E N 2.377 122.505 120.200 -0.120 0.000 2.480 429 E HA -0.064 4.285 4.350 -0.002 0.000 0.258 429 E C 0.097 176.656 176.600 -0.068 0.000 0.984 429 E CA 0.430 56.820 56.400 -0.017 0.000 0.930 429 E CB 0.928 30.582 29.700 -0.077 0.000 0.936 429 E HN 0.145 nan 8.360 nan 0.000 0.466 430 K N 3.363 123.768 120.400 0.009 0.000 2.354 430 K HA 0.127 4.446 4.320 -0.002 0.000 0.194 430 K C 0.821 177.442 176.600 0.034 0.000 1.045 430 K CA 0.362 56.650 56.287 0.001 0.000 1.026 430 K CB 0.596 33.102 32.500 0.009 0.000 0.866 430 K HN 0.489 nan 8.250 nan 0.000 0.530 431 E N 0.239 120.484 120.200 0.075 0.000 2.288 431 E HA 0.129 4.477 4.350 -0.002 0.000 0.200 431 E C 0.154 176.844 176.600 0.150 0.000 0.880 431 E CA -0.123 56.350 56.400 0.121 0.000 0.971 431 E CB 0.618 30.413 29.700 0.158 0.000 0.954 431 E HN -0.017 nan 8.360 nan 0.000 0.489 432 I N 3.455 124.131 120.570 0.177 0.000 2.588 432 I HA 0.066 4.234 4.170 -0.002 0.000 0.283 432 I C 0.541 176.804 176.117 0.244 0.000 1.119 432 I CA 0.058 61.520 61.300 0.271 0.000 1.419 432 I CB 0.415 38.733 38.000 0.529 0.000 1.394 432 I HN -0.100 nan 8.210 nan 0.000 0.562 433 V N 5.206 125.261 119.914 0.235 0.000 3.167 433 V HA 0.676 4.794 4.120 -0.002 0.000 0.310 433 V C -0.415 175.802 176.094 0.204 0.000 1.207 433 V CA -0.962 61.454 62.300 0.194 0.000 1.059 433 V CB 2.273 34.160 31.823 0.107 0.000 1.079 433 V HN 0.543 nan 8.190 nan 0.000 0.446 434 L N 0.000 121.321 121.223 0.164 0.000 2.949 434 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 434 L CA 0.000 54.888 54.840 0.080 0.000 0.813 434 L CB 0.000 42.104 42.059 0.075 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502