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 1fq3_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGHEAKPH SRPYMAYLMI WKSLKRcGGF LIQDDFVLTA AHcWGSXSIN DATA SEQUENCE VTLGAHNIKE QEPTQQFIPV KRPIPHPAYN PKNFSNDIML LQLERKAKRT DATA SEQUENCE RAVQPLRLPS NKAQVKPGQT cSVAGWGQTA PLGKXHSHTL QEVKMTVQED DATA SEQUENCE RKcEDLRHYY DSTIELcVDP EIKTSFKGDS GGPLVcNKXX XXVAQGIVSY DATA SEQUENCE GRNNGXXXPP RACTKVSSFV HWIKKTMKRY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.339 61.300 0.065 0.000 1.566 16 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 17 I N 4.398 124.993 120.570 0.042 0.000 2.556 17 I HA 0.334 4.503 4.170 -0.002 0.000 0.284 17 I C 1.491 177.578 176.117 -0.051 0.000 1.114 17 I CA 1.057 62.343 61.300 -0.023 0.000 1.418 17 I CB 1.053 38.996 38.000 -0.095 0.000 1.394 17 I HN 0.896 nan 8.210 nan 0.000 0.552 18 G N 4.142 112.909 108.800 -0.055 0.000 2.179 18 G HA2 -0.186 3.772 3.960 -0.002 0.000 0.260 18 G HA3 -0.186 3.772 3.960 -0.002 0.000 0.260 18 G C 0.391 175.232 174.900 -0.097 0.000 0.977 18 G CA -0.007 45.055 45.100 -0.063 0.000 0.641 18 G HN 0.964 nan 8.290 nan 0.000 0.533 19 G N -0.739 107.985 108.800 -0.126 0.000 2.702 19 G HA2 0.771 4.730 3.960 -0.002 0.000 0.254 19 G HA3 0.771 4.730 3.960 -0.002 0.000 0.254 19 G C -0.284 174.489 174.900 -0.211 0.000 1.380 19 G CA -0.169 44.763 45.100 -0.281 0.000 1.042 19 G HN 1.094 nan 8.290 nan 0.000 0.557 20 H N -1.627 117.438 119.070 -0.009 0.000 2.946 20 H HA 0.494 5.048 4.556 -0.002 0.000 0.365 20 H C -0.907 174.415 175.328 -0.010 0.000 1.197 20 H CA -0.718 55.327 56.048 -0.006 0.000 1.131 20 H CB 1.754 31.513 29.762 -0.005 0.000 1.849 20 H HN 0.482 nan 8.280 nan 0.000 0.555 21 E N 0.594 120.901 120.200 0.179 0.000 2.534 21 E HA 0.225 4.574 4.350 -0.002 0.000 0.264 21 E C -0.379 176.291 176.600 0.116 0.000 0.981 21 E CA -0.011 56.455 56.400 0.111 0.000 0.948 21 E CB 0.535 30.290 29.700 0.091 0.000 0.934 21 E HN 0.612 nan 8.360 nan 0.000 0.459 22 A N 4.236 127.096 122.820 0.068 0.000 2.293 22 A HA 0.273 4.592 4.320 -0.002 0.000 0.302 22 A C -0.303 177.292 177.584 0.018 0.000 1.119 22 A CA -0.466 51.592 52.037 0.036 0.000 0.823 22 A CB 0.724 19.707 19.000 -0.027 0.000 1.097 22 A HN 0.644 nan 8.150 nan 0.000 0.491 23 K N 1.707 122.090 120.400 -0.028 0.000 2.368 23 K HA 0.249 4.568 4.320 -0.002 0.000 0.282 23 K C -2.424 174.066 176.600 -0.183 0.000 1.035 23 K CA -1.368 54.870 56.287 -0.082 0.000 0.973 23 K CB 0.228 32.686 32.500 -0.070 0.000 0.957 23 K HN 0.376 nan 8.250 nan 0.000 0.474 24 P HA -0.131 nan 4.420 nan 0.000 0.266 24 P C -1.107 175.877 177.300 -0.526 0.000 1.180 24 P CA 0.671 63.242 63.100 -0.882 0.000 0.765 24 P CB 0.110 31.125 31.700 -1.143 0.000 0.806 25 H N -0.235 118.710 119.070 -0.208 0.000 2.484 25 H HA -0.171 4.384 4.556 -0.002 0.000 0.321 25 H C 0.784 176.055 175.328 -0.095 0.000 1.065 25 H CA 0.511 56.500 56.048 -0.098 0.000 1.118 25 H CB -1.867 27.849 29.762 -0.076 0.000 1.511 25 H HN 0.435 nan 8.280 nan 0.000 0.403 26 S N -0.606 115.067 115.700 -0.046 0.000 2.526 26 S HA 0.152 4.621 4.470 -0.002 0.000 0.220 26 S C 0.908 175.435 174.600 -0.121 0.000 1.017 26 S CA -0.489 57.675 58.200 -0.061 0.000 0.930 26 S CB 0.833 63.995 63.200 -0.064 0.000 0.856 26 S HN 0.381 nan 8.310 nan 0.000 0.497 27 R N 1.870 122.246 120.500 -0.206 0.000 2.585 27 R HA 0.299 4.638 4.340 -0.002 0.000 0.278 27 R C -2.381 173.614 176.300 -0.509 0.000 1.663 27 R CA -1.506 54.282 56.100 -0.519 0.000 1.592 27 R CB 1.246 31.245 30.300 -0.501 0.000 1.200 27 R HN 0.273 nan 8.270 nan 0.000 0.611 28 P HA -0.189 nan 4.420 nan 0.000 0.219 28 P C 0.946 178.237 177.300 -0.015 0.000 1.146 28 P CA 1.360 64.403 63.100 -0.095 0.000 0.808 28 P CB 0.034 31.730 31.700 -0.006 0.000 0.779 29 Y N -2.350 118.033 120.300 0.137 0.000 2.373 29 Y HA 0.201 4.749 4.550 -0.002 0.000 0.293 29 Y C 1.341 177.384 175.900 0.237 0.000 1.129 29 Y CA -0.736 57.473 58.100 0.183 0.000 1.226 29 Y CB -1.789 36.785 38.460 0.191 0.000 1.000 29 Y HN -0.231 nan 8.280 nan 0.000 0.549 30 M N 1.978 121.681 119.600 0.171 0.000 2.290 30 M HA 0.261 4.740 4.480 -0.002 0.000 0.356 30 M C -0.201 176.354 176.300 0.424 0.000 1.448 30 M CA -0.438 55.040 55.300 0.296 0.000 0.993 30 M CB -0.533 32.087 32.600 0.033 0.000 1.934 30 M HN 0.410 nan 8.290 nan 0.000 0.461 31 A N 5.241 128.360 122.820 0.498 0.000 2.371 31 A HA 0.617 4.936 4.320 -0.002 0.000 0.311 31 A C -1.774 176.154 177.584 0.574 0.000 1.068 31 A CA -0.636 51.669 52.037 0.447 0.000 0.744 31 A CB 0.888 20.049 19.000 0.269 0.000 1.239 31 A HN 0.709 nan 8.150 nan 0.000 0.435 32 Y N 2.100 122.546 120.300 0.244 0.000 2.361 32 Y HA 0.679 5.228 4.550 -0.002 0.000 0.332 32 Y C -0.970 174.939 175.900 0.016 0.000 1.101 32 Y CA -0.872 57.278 58.100 0.082 0.000 1.137 32 Y CB 1.108 39.308 38.460 -0.434 0.000 1.207 32 Y HN 0.576 nan 8.280 nan 0.000 0.463 33 L N 5.122 126.076 121.223 -0.449 0.000 2.271 33 L HA 0.636 4.975 4.340 -0.002 0.000 0.265 33 L C -0.971 175.512 176.870 -0.646 0.000 1.013 33 L CA -1.226 53.371 54.840 -0.406 0.000 0.820 33 L CB 1.930 43.863 42.059 -0.210 0.000 1.352 33 L HN 0.711 nan 8.230 nan 0.000 0.443 34 M N 2.870 122.268 119.600 -0.337 0.000 2.387 34 M HA 0.391 4.869 4.480 -0.002 0.000 0.215 34 M C -1.672 174.562 176.300 -0.110 0.000 0.973 34 M CA -0.143 55.017 55.300 -0.234 0.000 0.924 34 M CB 1.519 34.028 32.600 -0.151 0.000 2.471 34 M HN 0.570 nan 8.290 nan 0.000 0.445 35 I N -0.121 120.422 120.570 -0.046 0.000 2.846 35 I HA 0.905 5.074 4.170 -0.002 0.000 0.307 35 I C -1.471 174.757 176.117 0.185 0.000 1.053 35 I CA -0.467 60.848 61.300 0.025 0.000 1.050 35 I CB 2.478 40.472 38.000 -0.009 0.000 1.239 35 I HN 0.707 nan 8.210 nan 0.000 0.439 36 W N 2.530 123.782 121.300 -0.081 0.000 2.992 36 W HA 0.499 5.157 4.660 -0.002 0.000 0.342 36 W C 0.909 177.400 176.519 -0.048 0.000 1.176 36 W CA -0.579 56.736 57.345 -0.050 0.000 1.118 36 W CB 1.438 30.867 29.460 -0.052 0.000 1.457 36 W HN 0.409 nan 8.180 nan 0.000 0.573 37 K N 0.287 120.285 120.400 -0.670 0.000 2.148 37 K HA -0.164 4.155 4.320 -0.002 0.000 0.213 37 K C 0.723 176.812 176.600 -0.851 0.000 1.050 37 K CA 1.324 57.170 56.287 -0.736 0.000 0.932 37 K CB -0.965 31.358 32.500 -0.294 0.000 0.717 37 K HN 0.273 nan 8.250 nan 0.000 0.462 38 S N -0.135 115.216 115.700 -0.581 0.000 2.652 38 S HA 0.329 4.798 4.470 -0.002 0.000 0.270 38 S C 0.425 174.919 174.600 -0.177 0.000 1.243 38 S CA -0.724 57.293 58.200 -0.306 0.000 0.999 38 S CB 1.045 64.173 63.200 -0.120 0.000 0.973 38 S HN 0.088 nan 8.310 nan 0.000 0.544 39 L N 1.769 123.046 121.223 0.092 0.000 2.399 39 L HA 0.539 4.878 4.340 -0.002 0.000 0.266 39 L C -0.169 176.748 176.870 0.079 0.000 1.114 39 L CA -0.254 54.703 54.840 0.194 0.000 0.804 39 L CB 0.991 43.155 42.059 0.175 0.000 1.146 39 L HN 0.513 nan 8.230 nan 0.000 0.451 40 K N 2.243 122.672 120.400 0.049 0.000 2.616 40 K HA 0.369 4.688 4.320 -0.002 0.000 0.255 40 K C -1.362 175.180 176.600 -0.097 0.000 0.995 40 K CA -0.502 55.778 56.287 -0.013 0.000 0.860 40 K CB 1.209 33.727 32.500 0.031 0.000 1.264 40 K HN 0.406 nan 8.250 nan 0.000 0.451 41 R N 1.918 122.304 120.500 -0.190 0.000 2.573 41 R HA 0.814 5.153 4.340 -0.002 0.000 0.272 41 R C -0.527 175.667 176.300 -0.176 0.000 1.009 41 R CA -0.711 55.215 56.100 -0.291 0.000 1.059 41 R CB 1.434 31.528 30.300 -0.343 0.000 1.112 41 R HN 0.550 nan 8.270 nan 0.000 0.517 42 c N -0.487 117.995 118.600 -0.196 0.000 3.320 42 c HA 0.737 5.306 4.570 -0.002 0.000 0.335 42 c C 0.103 174.233 174.090 0.066 0.000 1.430 42 c CA -0.692 55.614 56.329 -0.039 0.000 1.271 42 c CB 2.166 44.634 42.510 -0.069 0.000 1.609 42 c HN 0.989 nan 8.230 nan 0.000 0.457 43 G N -0.475 108.420 108.800 0.160 0.000 2.509 43 G HA2 0.821 4.780 3.960 -0.002 0.000 0.328 43 G HA3 0.821 4.780 3.960 -0.002 0.000 0.328 43 G C -0.541 174.498 174.900 0.232 0.000 1.194 43 G CA 0.090 45.361 45.100 0.285 0.000 0.967 43 G HN 1.514 nan 8.290 nan 0.000 0.488 44 G N -1.399 107.593 108.800 0.319 0.000 2.519 44 G HA2 0.619 4.578 3.960 -0.002 0.000 0.292 44 G HA3 0.619 4.578 3.960 -0.002 0.000 0.292 44 G C -1.403 173.718 174.900 0.370 0.000 1.507 44 G CA -0.710 44.531 45.100 0.235 0.000 0.806 44 G HN 1.144 nan 8.290 nan 0.000 0.523 45 F N -0.572 119.481 119.950 0.172 0.000 2.551 45 F HA 0.778 5.304 4.527 -0.001 0.000 0.316 45 F C -0.566 175.335 175.800 0.168 0.000 1.089 45 F CA -1.928 56.201 58.000 0.216 0.000 0.915 45 F CB 1.799 40.905 39.000 0.176 0.000 1.186 45 F HN 0.403 nan 8.300 nan 0.000 0.456 46 L N 4.718 126.104 121.223 0.271 0.000 2.433 46 L HA 0.274 4.612 4.340 -0.002 0.000 0.275 46 L C 1.078 178.059 176.870 0.185 0.000 1.128 46 L CA 0.012 54.949 54.840 0.161 0.000 0.875 46 L CB 0.404 42.566 42.059 0.172 0.000 1.171 46 L HN 0.877 nan 8.230 nan 0.000 0.463 47 I N 1.033 121.668 120.570 0.107 0.000 3.968 47 I HA 0.271 4.440 4.170 -0.002 0.000 0.328 47 I C 0.155 176.341 176.117 0.115 0.000 1.290 47 I CA 0.096 61.472 61.300 0.126 0.000 1.163 47 I CB 0.212 38.257 38.000 0.074 0.000 1.024 47 I HN 0.657 nan 8.210 nan 0.000 0.413 48 Q N 1.546 121.422 119.800 0.127 0.000 2.616 48 Q HA 0.061 4.400 4.340 -0.002 0.000 0.254 48 Q C -0.793 175.274 176.000 0.112 0.000 0.975 48 Q CA -0.216 55.667 55.803 0.132 0.000 0.976 48 Q CB 1.787 30.627 28.738 0.171 0.000 1.594 48 Q HN 0.286 nan 8.270 nan 0.000 0.425 49 D N 1.642 122.086 120.400 0.073 0.000 2.360 49 D HA -0.264 4.374 4.640 -0.002 0.000 0.192 49 D C 0.820 177.094 176.300 -0.043 0.000 1.025 49 D CA 2.127 56.141 54.000 0.024 0.000 0.903 49 D CB 0.268 41.081 40.800 0.020 0.000 0.900 49 D HN 0.472 nan 8.370 nan 0.000 0.452 50 D N -1.743 118.615 120.400 -0.071 0.000 2.355 50 D HA 0.043 4.681 4.640 -0.002 0.000 0.206 50 D C -0.188 175.692 176.300 -0.701 0.000 1.010 50 D CA 0.123 53.892 54.000 -0.385 0.000 0.875 50 D CB 0.446 40.943 40.800 -0.505 0.000 0.966 50 D HN 0.090 nan 8.370 nan 0.000 0.512 51 F N 0.051 119.971 119.950 -0.049 0.000 2.538 51 F HA 0.387 4.912 4.527 -0.002 0.000 0.325 51 F C 0.071 175.822 175.800 -0.082 0.000 1.066 51 F CA -1.295 56.661 58.000 -0.073 0.000 0.946 51 F CB 2.023 40.965 39.000 -0.097 0.000 1.199 51 F HN -0.327 nan 8.300 nan 0.000 0.473 52 V N 1.831 121.776 119.914 0.051 0.000 2.445 52 V HA 0.434 4.552 4.120 -0.002 0.000 0.283 52 V C -0.789 175.195 176.094 -0.183 0.000 1.014 52 V CA -0.834 61.424 62.300 -0.071 0.000 0.852 52 V CB 0.924 32.715 31.823 -0.054 0.000 1.021 52 V HN 0.651 nan 8.190 nan 0.000 0.435 53 L N 3.727 124.708 121.223 -0.404 0.000 2.506 53 L HA 0.623 4.962 4.340 -0.002 0.000 0.281 53 L C 0.502 177.074 176.870 -0.496 0.000 1.228 53 L CA 1.766 56.320 54.840 -0.477 0.000 0.850 53 L CB 1.137 42.808 42.059 -0.648 0.000 1.110 53 L HN 1.169 nan 8.230 nan 0.000 0.496 54 T N 2.096 116.537 114.554 -0.188 0.000 2.658 54 T HA 0.587 4.936 4.350 -0.002 0.000 0.305 54 T C -1.391 173.301 174.700 -0.012 0.000 1.551 54 T CA -0.027 62.033 62.100 -0.067 0.000 0.985 54 T CB 1.013 69.851 68.868 -0.049 0.000 1.731 54 T HN 0.792 nan 8.240 nan 0.000 0.486 55 A N 1.086 123.887 122.820 -0.031 0.000 2.354 55 A HA 0.670 4.989 4.320 -0.002 0.000 0.281 55 A C 1.574 179.072 177.584 -0.142 0.000 1.174 55 A CA 0.447 52.430 52.037 -0.091 0.000 0.828 55 A CB -0.011 18.893 19.000 -0.159 0.000 1.099 55 A HN 1.272 nan 8.150 nan 0.000 0.516 56 A N 2.179 124.888 122.820 -0.184 0.000 1.948 56 A HA -0.216 4.102 4.320 -0.002 0.000 0.220 56 A C 1.773 179.367 177.584 0.016 0.000 1.177 56 A CA 1.859 53.791 52.037 -0.174 0.000 0.636 56 A CB -0.993 17.656 19.000 -0.584 0.000 0.815 56 A HN 1.130 nan 8.150 nan 0.000 0.449 57 H N -2.269 116.741 119.070 -0.100 0.000 2.568 57 H HA 0.046 4.601 4.556 -0.002 0.000 0.275 57 H C 0.809 176.292 175.328 0.259 0.000 1.028 57 H CA 1.016 57.239 56.048 0.290 0.000 1.173 57 H CB -0.678 29.329 29.762 0.409 0.000 1.335 57 H HN 0.371 nan 8.280 nan 0.000 0.614 58 c N 1.849 120.371 118.600 -0.131 0.000 2.884 58 c HA 0.089 4.658 4.570 -0.002 0.000 0.287 58 c C 0.964 175.132 174.090 0.131 0.000 1.310 58 c CA -1.125 55.152 56.329 -0.087 0.000 1.725 58 c CB -1.544 40.852 42.510 -0.190 0.000 2.060 58 c HN 0.717 nan 8.230 nan 0.000 0.618 59 W N 1.926 123.244 121.300 0.030 0.000 2.150 59 W HA 0.535 5.193 4.660 -0.002 0.000 0.341 59 W C -0.088 176.460 176.519 0.048 0.000 1.276 59 W CA 0.210 57.587 57.345 0.053 0.000 1.238 59 W CB 0.383 29.908 29.460 0.109 0.000 1.128 59 W HN 0.305 nan 8.180 nan 0.000 0.581 60 G N 2.307 110.861 108.800 -0.410 0.000 2.698 60 G HA2 0.357 4.316 3.960 -0.002 0.000 0.293 60 G HA3 0.357 4.316 3.960 -0.002 0.000 0.293 60 G C -1.131 173.382 174.900 -0.644 0.000 1.437 60 G CA -0.772 44.124 45.100 -0.339 0.000 0.852 60 G HN 0.647 nan 8.290 nan 0.000 0.499 64 I N 3.796 124.269 120.570 -0.162 0.000 2.750 64 I HA 0.649 4.818 4.170 -0.002 0.000 0.308 64 I C -0.106 175.897 176.117 -0.190 0.000 1.016 64 I CA -0.801 60.406 61.300 -0.155 0.000 1.098 64 I CB 1.807 39.717 38.000 -0.150 0.000 1.279 64 I HN 0.474 nan 8.210 nan 0.000 0.454 65 N N 2.407 120.976 118.700 -0.220 0.000 2.500 65 N HA 0.338 5.077 4.740 -0.002 0.000 0.291 65 N C -1.056 174.235 175.510 -0.365 0.000 1.092 65 N CA -0.341 52.498 53.050 -0.352 0.000 0.890 65 N CB 2.435 40.684 38.487 -0.396 0.000 1.466 65 N HN 0.500 nan 8.380 nan 0.000 0.507 66 V N 0.820 120.517 119.914 -0.361 0.000 2.881 66 V HA 0.712 4.831 4.120 -0.002 0.000 0.303 66 V C -0.061 175.903 176.094 -0.215 0.000 1.070 66 V CA 0.252 62.422 62.300 -0.217 0.000 1.074 66 V CB 1.207 32.948 31.823 -0.137 0.000 1.012 66 V HN 0.618 nan 8.190 nan 0.000 0.482 67 T N 6.811 121.380 114.554 0.026 0.000 3.160 67 T HA 0.521 4.869 4.350 -0.002 0.000 0.344 67 T C -0.630 174.162 174.700 0.153 0.000 0.981 67 T CA -0.308 61.888 62.100 0.161 0.000 1.170 67 T CB 0.174 69.219 68.868 0.294 0.000 1.016 67 T HN 0.856 nan 8.240 nan 0.000 0.492 68 L N -0.106 121.203 121.223 0.145 0.000 2.331 68 L HA 0.981 5.320 4.340 -0.002 0.000 0.275 68 L C 1.159 178.128 176.870 0.164 0.000 1.022 68 L CA -0.749 54.201 54.840 0.182 0.000 0.812 68 L CB 1.225 43.377 42.059 0.156 0.000 1.257 68 L HN 0.629 nan 8.230 nan 0.000 0.435 69 G N 0.914 109.836 108.800 0.203 0.000 2.201 69 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.212 69 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.212 69 G C 0.017 175.069 174.900 0.254 0.000 0.994 69 G CA -0.123 45.084 45.100 0.178 0.000 0.644 69 G HN 1.119 nan 8.290 nan 0.000 0.508 70 A N 0.304 123.287 122.820 0.271 0.000 2.319 70 A HA 0.759 5.077 4.320 -0.002 0.000 0.310 70 A C 0.340 178.187 177.584 0.439 0.000 1.152 70 A CA 0.431 52.646 52.037 0.298 0.000 0.783 70 A CB 0.344 19.412 19.000 0.113 0.000 1.184 70 A HN 1.287 nan 8.150 nan 0.000 0.474 71 H N 0.575 119.818 119.070 0.288 0.000 2.547 71 H HA 0.239 4.794 4.556 -0.002 0.000 0.266 71 H C 0.193 175.747 175.328 0.378 0.000 0.988 71 H CA 0.801 57.058 56.048 0.348 0.000 1.147 71 H CB 0.174 29.985 29.762 0.081 0.000 1.365 71 H HN 0.530 nan 8.280 nan 0.000 0.589 72 N N 1.108 119.759 118.700 -0.083 0.000 2.576 72 N HA 0.155 4.894 4.740 -0.002 0.000 0.269 72 N C 0.116 175.504 175.510 -0.203 0.000 1.058 72 N CA -0.419 52.505 53.050 -0.210 0.000 0.860 72 N CB 1.301 39.581 38.487 -0.345 0.000 1.249 72 N HN 0.381 nan 8.380 nan 0.000 0.525 73 I N 0.166 120.511 120.570 -0.375 0.000 3.646 73 I HA 0.197 4.366 4.170 -0.002 0.000 0.301 73 I C 0.967 176.909 176.117 -0.291 0.000 1.276 73 I CA 0.349 61.344 61.300 -0.508 0.000 1.254 73 I CB 0.060 37.402 38.000 -1.098 0.000 1.020 73 I HN 0.094 nan 8.210 nan 0.000 0.473 74 K N 0.854 121.135 120.400 -0.199 0.000 2.312 74 K HA 0.306 4.625 4.320 -0.002 0.000 0.206 74 K C 0.809 177.319 176.600 -0.149 0.000 1.121 74 K CA 0.375 56.560 56.287 -0.170 0.000 0.923 74 K CB -0.231 32.129 32.500 -0.234 0.000 1.162 74 K HN 0.407 nan 8.250 nan 0.000 0.478 75 E N 0.927 121.045 120.200 -0.135 0.000 2.451 75 E HA -0.029 4.320 4.350 -0.002 0.000 0.256 75 E C -0.538 176.011 176.600 -0.085 0.000 1.294 75 E CA 0.266 56.609 56.400 -0.096 0.000 1.005 75 E CB 0.418 30.075 29.700 -0.070 0.000 0.990 75 E HN -0.096 nan 8.360 nan 0.000 0.505 76 Q N 1.144 120.909 119.800 -0.058 0.000 2.965 76 Q HA 0.116 4.455 4.340 -0.002 0.000 0.288 76 Q C -1.418 174.574 176.000 -0.013 0.000 0.974 76 Q CA -0.138 55.632 55.803 -0.054 0.000 0.849 76 Q CB 0.775 29.469 28.738 -0.073 0.000 1.280 76 Q HN 0.307 nan 8.270 nan 0.000 0.441 77 E N 2.147 122.361 120.200 0.024 0.000 2.481 77 E HA -0.080 4.269 4.350 -0.002 0.000 0.263 77 E C -1.547 175.083 176.600 0.049 0.000 0.992 77 E CA -0.778 55.667 56.400 0.076 0.000 0.938 77 E CB 0.610 30.413 29.700 0.172 0.000 0.933 77 E HN 0.407 nan 8.360 nan 0.000 0.453 78 P HA -0.113 nan 4.420 nan 0.000 0.231 78 P C 1.232 178.543 177.300 0.018 0.000 1.168 78 P CA 1.087 64.199 63.100 0.020 0.000 0.779 78 P CB -0.002 31.705 31.700 0.013 0.000 0.844 79 T N -3.480 111.090 114.554 0.026 0.000 3.155 79 T HA -0.072 4.277 4.350 -0.002 0.000 0.264 79 T C 0.993 175.711 174.700 0.031 0.000 1.160 79 T CA 0.168 62.265 62.100 -0.006 0.000 1.075 79 T CB -0.734 68.078 68.868 -0.092 0.000 0.921 79 T HN 0.124 nan 8.240 nan 0.000 0.533 80 Q N 0.750 120.583 119.800 0.054 0.000 2.479 80 Q HA 0.128 4.466 4.340 -0.002 0.000 0.267 80 Q C -0.358 175.689 176.000 0.078 0.000 1.071 80 Q CA 0.620 56.467 55.803 0.073 0.000 0.935 80 Q CB 0.306 29.076 28.738 0.053 0.000 1.295 80 Q HN 0.547 nan 8.270 nan 0.000 0.476 81 Q N 2.494 122.361 119.800 0.112 0.000 3.412 81 Q HA 0.171 4.510 4.340 -0.002 0.000 0.219 81 Q C -1.556 174.532 176.000 0.148 0.000 0.913 81 Q CA -0.234 55.632 55.803 0.106 0.000 0.722 81 Q CB 0.688 29.466 28.738 0.067 0.000 1.385 81 Q HN 0.481 nan 8.270 nan 0.000 0.461 82 F N 2.772 122.717 119.950 -0.008 0.000 2.487 82 F HA 0.282 4.808 4.527 -0.002 0.000 0.364 82 F C -0.524 175.262 175.800 -0.024 0.000 1.126 82 F CA -0.149 57.842 58.000 -0.016 0.000 1.135 82 F CB 0.221 39.207 39.000 -0.025 0.000 1.127 82 F HN 0.301 nan 8.300 nan 0.000 0.559 83 I N 8.171 128.572 120.570 -0.281 0.000 2.466 83 I HA 0.352 4.521 4.170 -0.002 0.000 0.289 83 I C -2.399 173.504 176.117 -0.356 0.000 1.026 83 I CA -2.233 58.924 61.300 -0.238 0.000 1.078 83 I CB 1.951 39.868 38.000 -0.139 0.000 1.249 83 I HN 0.364 nan 8.210 nan 0.000 0.429 84 P HA 0.104 nan 4.420 nan 0.000 0.281 84 P C -0.394 176.782 177.300 -0.207 0.000 1.252 84 P CA -0.282 62.654 63.100 -0.273 0.000 0.778 84 P CB 1.067 32.651 31.700 -0.193 0.000 0.895 85 V N 4.654 124.449 119.914 -0.199 0.000 2.529 85 V HA 0.002 4.121 4.120 -0.002 0.000 0.292 85 V C 1.466 177.475 176.094 -0.142 0.000 1.028 85 V CA 0.518 62.720 62.300 -0.163 0.000 1.074 85 V CB 0.128 31.863 31.823 -0.146 0.000 0.958 85 V HN 0.617 nan 8.190 nan 0.000 0.481 86 K N 6.442 126.763 120.400 -0.133 0.000 2.128 86 K HA 0.193 4.511 4.320 -0.002 0.000 0.202 86 K C 0.744 177.298 176.600 -0.077 0.000 1.050 86 K CA 0.588 56.811 56.287 -0.106 0.000 0.966 86 K CB 0.256 32.692 32.500 -0.108 0.000 0.759 86 K HN 0.678 nan 8.250 nan 0.000 0.454 87 R N 1.796 122.259 120.500 -0.061 0.000 2.473 87 R HA 0.292 4.631 4.340 -0.002 0.000 0.303 87 R C -2.711 173.611 176.300 0.037 0.000 1.002 87 R CA -1.981 54.120 56.100 0.002 0.000 0.884 87 R CB 2.077 32.406 30.300 0.049 0.000 1.173 87 R HN 0.146 nan 8.270 nan 0.000 0.464 88 P HA 0.255 nan 4.420 nan 0.000 0.284 88 P C -0.388 177.070 177.300 0.263 0.000 1.432 88 P CA -0.276 62.880 63.100 0.095 0.000 0.929 88 P CB 0.554 32.212 31.700 -0.069 0.000 1.158 89 I N 6.578 127.316 120.570 0.280 0.000 2.316 89 I HA 0.247 4.415 4.170 -0.002 0.000 0.286 89 I C -1.738 174.616 176.117 0.394 0.000 1.107 89 I CA -2.482 59.024 61.300 0.343 0.000 1.219 89 I CB 0.936 39.134 38.000 0.330 0.000 1.455 89 I HN 0.111 nan 8.210 nan 0.000 0.498 90 P HA 0.035 nan 4.420 nan 0.000 0.277 90 P C -0.674 176.685 177.300 0.099 0.000 1.276 90 P CA -0.175 63.075 63.100 0.250 0.000 0.788 90 P CB 0.636 32.455 31.700 0.198 0.000 1.114 91 H N 0.550 119.515 119.070 -0.176 0.000 2.527 91 H HA 0.180 4.735 4.556 -0.002 0.000 0.321 91 H C -1.212 173.921 175.328 -0.324 0.000 1.087 91 H CA -1.385 54.346 56.048 -0.529 0.000 1.337 91 H CB 0.560 29.885 29.762 -0.728 0.000 1.440 91 H HN 0.191 nan 8.280 nan 0.000 0.490 92 P HA -0.298 nan 4.420 nan 0.000 0.217 92 P C 0.760 177.921 177.300 -0.232 0.000 1.162 92 P CA 2.250 65.078 63.100 -0.454 0.000 0.901 92 P CB -0.056 31.307 31.700 -0.562 0.000 0.793 93 A N -1.691 121.059 122.820 -0.117 0.000 2.235 93 A HA -0.081 4.237 4.320 -0.002 0.000 0.208 93 A C 1.049 178.669 177.584 0.060 0.000 1.172 93 A CA -0.409 51.632 52.037 0.007 0.000 0.786 93 A CB -1.631 17.413 19.000 0.074 0.000 0.804 93 A HN 0.323 nan 8.150 nan 0.000 0.479 94 Y N 1.440 121.682 120.300 -0.098 0.000 2.944 94 Y HA -0.060 4.489 4.550 -0.002 0.000 0.340 94 Y C 0.016 175.823 175.900 -0.155 0.000 1.275 94 Y CA 0.145 58.169 58.100 -0.127 0.000 1.590 94 Y CB 0.234 38.604 38.460 -0.149 0.000 1.218 94 Y HN 0.334 nan 8.280 nan 0.000 0.576 95 N N 9.656 128.487 118.700 0.219 0.000 2.716 95 N HA 0.277 5.016 4.740 -0.002 0.000 0.253 95 N C -2.940 172.445 175.510 -0.207 0.000 1.170 95 N CA -1.776 51.190 53.050 -0.139 0.000 0.807 95 N CB 1.433 39.864 38.487 -0.094 0.000 1.183 95 N HN 0.399 nan 8.380 nan 0.000 0.524 96 P HA -0.079 nan 4.420 nan 0.000 0.278 96 P C 0.100 177.028 177.300 -0.621 0.000 1.268 96 P CA 0.504 63.283 63.100 -0.535 0.000 0.813 96 P CB 0.524 31.890 31.700 -0.556 0.000 1.180 97 K N -1.004 118.910 120.400 -0.811 0.000 3.104 97 K HA -0.274 4.044 4.320 -0.002 0.000 0.285 97 K C 0.482 176.630 176.600 -0.753 0.000 1.136 97 K CA 2.011 57.900 56.287 -0.664 0.000 0.842 97 K CB -1.935 30.354 32.500 -0.352 0.000 1.217 97 K HN 0.602 nan 8.250 nan 0.000 0.467 98 N N -0.845 117.298 118.700 -0.929 0.000 2.050 98 N HA -0.068 4.671 4.740 -0.002 0.000 0.293 98 N C -0.134 175.130 175.510 -0.410 0.000 1.155 98 N CA 0.489 53.163 53.050 -0.627 0.000 0.731 98 N CB 0.188 38.524 38.487 -0.250 0.000 1.741 98 N HN 0.306 nan 8.380 nan 0.000 0.662 99 F N 1.549 121.315 119.950 -0.308 0.000 3.080 99 F HA -0.250 4.276 4.527 -0.002 0.000 0.292 99 F C 1.362 177.099 175.800 -0.106 0.000 0.891 99 F CA 0.478 58.353 58.000 -0.209 0.000 1.086 99 F CB -2.213 36.495 39.000 -0.485 0.000 1.095 99 F HN -0.005 nan 8.300 nan 0.000 0.633 100 S N 0.322 116.072 115.700 0.083 0.000 2.249 100 S HA -0.233 4.235 4.470 -0.002 0.000 0.410 100 S C 0.960 175.576 174.600 0.026 0.000 1.341 100 S CA 1.638 59.870 58.200 0.053 0.000 2.520 100 S CB -0.151 63.074 63.200 0.042 0.000 0.879 100 S HN 0.532 nan 8.310 nan 0.000 0.355 101 N N 2.245 120.924 118.700 -0.035 0.000 3.103 101 N HA 0.162 4.901 4.740 -0.002 0.000 0.305 101 N C -1.147 174.132 175.510 -0.387 0.000 1.232 101 N CA 0.027 52.930 53.050 -0.247 0.000 1.190 101 N CB -0.322 37.864 38.487 -0.500 0.000 1.461 101 N HN 0.262 nan 8.380 nan 0.000 0.538 102 D N 1.450 121.696 120.400 -0.256 0.000 2.482 102 D HA 0.092 4.731 4.640 -0.002 0.000 0.244 102 D C -0.575 175.549 176.300 -0.293 0.000 1.242 102 D CA 0.218 54.007 54.000 -0.351 0.000 1.097 102 D CB -0.217 40.533 40.800 -0.082 0.000 1.109 102 D HN 0.523 nan 8.370 nan 0.000 0.510 103 I N 2.269 122.606 120.570 -0.388 0.000 2.685 103 I HA 0.319 4.488 4.170 -0.002 0.000 0.289 103 I C -1.515 174.547 176.117 -0.092 0.000 1.292 103 I CA -0.731 60.429 61.300 -0.233 0.000 1.050 103 I CB 1.380 39.154 38.000 -0.376 0.000 1.301 103 I HN 0.134 nan 8.210 nan 0.000 0.425 104 M N 6.907 126.523 119.600 0.026 0.000 2.840 104 M HA 0.694 5.173 4.480 -0.002 0.000 0.283 104 M C -1.870 174.552 176.300 0.204 0.000 1.136 104 M CA -0.743 54.648 55.300 0.152 0.000 0.857 104 M CB 1.926 34.608 32.600 0.138 0.000 1.644 104 M HN 0.658 nan 8.290 nan 0.000 0.520 105 L N 2.737 124.091 121.223 0.218 0.000 2.811 105 L HA 0.361 4.700 4.340 -0.002 0.000 0.251 105 L C -1.815 175.161 176.870 0.176 0.000 0.971 105 L CA -0.361 54.573 54.840 0.156 0.000 0.990 105 L CB 1.219 43.333 42.059 0.091 0.000 1.320 105 L HN 0.601 nan 8.230 nan 0.000 0.473 106 L N 2.161 123.448 121.223 0.107 0.000 2.350 106 L HA 0.484 4.823 4.340 -0.002 0.000 0.275 106 L C 0.074 176.948 176.870 0.007 0.000 1.099 106 L CA -0.302 54.569 54.840 0.052 0.000 0.808 106 L CB 0.983 43.031 42.059 -0.020 0.000 1.149 106 L HN 0.548 nan 8.230 nan 0.000 0.442 107 Q N 3.194 122.944 119.800 -0.084 0.000 2.372 107 Q HA 0.426 4.765 4.340 -0.002 0.000 0.259 107 Q C -0.933 174.878 176.000 -0.313 0.000 0.993 107 Q CA -0.597 54.988 55.803 -0.364 0.000 0.854 107 Q CB 1.164 29.745 28.738 -0.262 0.000 1.231 107 Q HN 0.605 nan 8.270 nan 0.000 0.462 108 L N 3.469 124.477 121.223 -0.358 0.000 2.514 108 L HA -0.073 4.266 4.340 -0.002 0.000 0.280 108 L C 1.442 178.180 176.870 -0.219 0.000 1.223 108 L CA 0.168 54.861 54.840 -0.246 0.000 0.864 108 L CB 0.396 42.326 42.059 -0.216 0.000 1.118 108 L HN 0.864 nan 8.230 nan 0.000 0.494 109 E N 3.037 123.137 120.200 -0.167 0.000 2.085 109 E HA -0.140 4.208 4.350 -0.002 0.000 0.194 109 E C 0.725 177.254 176.600 -0.118 0.000 0.994 109 E CA 1.329 57.649 56.400 -0.133 0.000 0.801 109 E CB 0.260 29.892 29.700 -0.114 0.000 0.743 109 E HN 0.516 nan 8.360 nan 0.000 0.453 110 R N 0.157 120.589 120.500 -0.112 0.000 2.686 110 R HA 0.213 4.552 4.340 -0.002 0.000 0.283 110 R C -0.868 175.377 176.300 -0.091 0.000 0.978 110 R CA -0.790 55.257 56.100 -0.087 0.000 0.897 110 R CB 0.932 31.196 30.300 -0.060 0.000 1.192 110 R HN -0.123 nan 8.270 nan 0.000 0.457 111 K N 1.931 122.283 120.400 -0.079 0.000 2.561 111 K HA -0.002 4.317 4.320 -0.002 0.000 0.280 111 K C -0.135 176.438 176.600 -0.045 0.000 0.975 111 K CA 0.581 56.828 56.287 -0.067 0.000 1.024 111 K CB 0.277 32.753 32.500 -0.040 0.000 0.883 111 K HN 0.600 nan 8.250 nan 0.000 0.496 112 A N 3.466 126.265 122.820 -0.036 0.000 2.320 112 A HA 0.125 4.444 4.320 -0.002 0.000 0.287 112 A C -0.079 177.507 177.584 0.003 0.000 1.181 112 A CA -0.516 51.513 52.037 -0.013 0.000 0.831 112 A CB 0.211 19.210 19.000 -0.001 0.000 1.102 112 A HN 0.653 nan 8.150 nan 0.000 0.513 113 K N 1.990 122.393 120.400 0.006 0.000 2.382 113 K HA 0.035 4.354 4.320 -0.002 0.000 0.286 113 K C 0.542 177.152 176.600 0.017 0.000 1.062 113 K CA -0.006 56.286 56.287 0.009 0.000 1.000 113 K CB 0.228 32.732 32.500 0.006 0.000 0.954 113 K HN 0.687 nan 8.250 nan 0.000 0.470 114 R N 3.627 124.139 120.500 0.020 0.000 2.288 114 R HA 0.044 4.383 4.340 -0.002 0.000 0.330 114 R C -0.382 175.929 176.300 0.019 0.000 1.069 114 R CA 0.403 56.520 56.100 0.028 0.000 0.941 114 R CB 0.335 30.656 30.300 0.035 0.000 0.998 114 R HN 0.815 nan 8.270 nan 0.000 0.452 115 T N 0.596 115.159 114.554 0.015 0.000 2.669 115 T HA 0.238 4.587 4.350 -0.002 0.000 0.283 115 T C 1.042 175.738 174.700 -0.006 0.000 1.019 115 T CA -0.777 61.322 62.100 -0.001 0.000 1.039 115 T CB 1.306 70.163 68.868 -0.018 0.000 1.374 115 T HN 0.685 nan 8.240 nan 0.000 0.523 116 R N -0.191 120.293 120.500 -0.027 0.000 2.193 116 R HA 0.159 4.498 4.340 -0.002 0.000 0.229 116 R C 1.918 178.185 176.300 -0.056 0.000 1.110 116 R CA 1.691 57.771 56.100 -0.033 0.000 0.988 116 R CB -0.746 29.527 30.300 -0.046 0.000 0.871 116 R HN 0.644 nan 8.270 nan 0.000 0.458 117 A N -0.233 122.530 122.820 -0.095 0.000 2.169 117 A HA 0.250 4.569 4.320 -0.002 0.000 0.210 117 A C 0.135 177.722 177.584 0.004 0.000 1.168 117 A CA 0.062 52.029 52.037 -0.117 0.000 0.813 117 A CB 0.833 19.679 19.000 -0.258 0.000 0.861 117 A HN 0.121 nan 8.150 nan 0.000 0.481 118 V N 1.821 121.746 119.914 0.019 0.000 2.532 118 V HA 0.371 4.489 4.120 -0.002 0.000 0.294 118 V C -1.456 174.679 176.094 0.068 0.000 1.036 118 V CA -0.542 61.795 62.300 0.061 0.000 0.876 118 V CB 1.497 33.359 31.823 0.065 0.000 1.012 118 V HN 0.593 nan 8.190 nan 0.000 0.432 119 Q N 6.524 126.384 119.800 0.099 0.000 2.456 119 Q HA 0.574 4.913 4.340 -0.002 0.000 0.284 119 Q C -2.906 173.204 176.000 0.184 0.000 1.061 119 Q CA -2.047 53.825 55.803 0.116 0.000 0.799 119 Q CB 3.187 31.985 28.738 0.101 0.000 1.445 119 Q HN 0.387 nan 8.270 nan 0.000 0.411 120 P HA 0.224 nan 4.420 nan 0.000 0.276 120 P C -1.007 176.428 177.300 0.225 0.000 1.244 120 P CA -0.553 62.665 63.100 0.197 0.000 0.801 120 P CB 0.821 32.603 31.700 0.136 0.000 1.006 121 L N 2.046 123.399 121.223 0.217 0.000 2.296 121 L HA 0.413 4.751 4.340 -0.002 0.000 0.286 121 L C 0.554 177.465 176.870 0.068 0.000 1.023 121 L CA -0.753 54.141 54.840 0.090 0.000 0.812 121 L CB 0.812 42.798 42.059 -0.122 0.000 1.223 121 L HN 0.239 nan 8.230 nan 0.000 0.421 122 R N 3.386 123.904 120.500 0.029 0.000 2.873 122 R HA 0.221 4.560 4.340 -0.002 0.000 0.267 122 R C -0.810 175.505 176.300 0.025 0.000 1.009 122 R CA -0.144 55.974 56.100 0.029 0.000 1.152 122 R CB 0.308 30.617 30.300 0.015 0.000 1.047 122 R HN 0.522 nan 8.270 nan 0.000 0.470 123 L N 3.535 124.780 121.223 0.037 0.000 2.334 123 L HA 0.308 4.647 4.340 -0.002 0.000 0.273 123 L C -1.065 175.820 176.870 0.025 0.000 1.013 123 L CA -2.037 52.830 54.840 0.046 0.000 0.816 123 L CB 1.172 43.266 42.059 0.059 0.000 1.278 123 L HN 0.376 nan 8.230 nan 0.000 0.431 124 P HA -0.104 nan 4.420 nan 0.000 0.214 124 P C -0.121 177.188 177.300 0.016 0.000 1.162 124 P CA 0.653 63.759 63.100 0.010 0.000 0.879 124 P CB 0.216 31.920 31.700 0.007 0.000 0.786 125 S N -0.581 115.136 115.700 0.028 0.000 3.278 125 S HA -0.150 4.319 4.470 -0.002 0.000 0.857 125 S C 0.146 174.759 174.600 0.022 0.000 1.108 125 S CA 0.403 58.621 58.200 0.031 0.000 1.109 125 S CB -1.813 61.403 63.200 0.026 0.000 0.774 125 S HN 0.560 nan 8.310 nan 0.000 0.261 126 N N 0.244 118.961 118.700 0.029 0.000 4.632 126 N HA -0.165 4.574 4.740 -0.002 0.000 0.291 126 N C -0.917 174.593 175.510 0.000 0.000 0.908 126 N CA 1.131 54.191 53.050 0.016 0.000 1.020 126 N CB -0.497 37.995 38.487 0.008 0.000 0.957 126 N HN 0.846 nan 8.380 nan 0.000 0.509 127 K N 0.775 121.168 120.400 -0.012 0.000 2.363 127 K HA 0.684 5.003 4.320 -0.002 0.000 0.240 127 K C -0.091 176.495 176.600 -0.023 0.000 1.169 127 K CA 0.039 56.311 56.287 -0.026 0.000 1.131 127 K CB 0.562 33.044 32.500 -0.030 0.000 1.771 127 K HN 0.553 nan 8.250 nan 0.000 0.380 128 A N 1.385 124.193 122.820 -0.021 0.000 2.262 128 A HA 0.485 4.804 4.320 -0.002 0.000 0.273 128 A C -0.063 177.507 177.584 -0.023 0.000 1.202 128 A CA 0.025 52.052 52.037 -0.017 0.000 0.811 128 A CB 0.461 19.453 19.000 -0.013 0.000 1.159 128 A HN 0.426 nan 8.150 nan 0.000 0.505 129 Q N -2.159 117.630 119.800 -0.019 0.000 2.736 129 Q HA 0.459 4.798 4.340 -0.002 0.000 0.273 129 Q C -1.965 174.027 176.000 -0.014 0.000 0.948 129 Q CA -0.304 55.488 55.803 -0.018 0.000 0.854 129 Q CB 1.810 30.537 28.738 -0.017 0.000 1.569 129 Q HN 1.298 nan 8.270 nan 0.000 0.405 130 V N -0.687 119.220 119.914 -0.012 0.000 2.711 130 V HA 0.630 4.749 4.120 -0.002 0.000 0.304 130 V C -0.385 175.705 176.094 -0.006 0.000 1.097 130 V CA -1.118 61.176 62.300 -0.010 0.000 0.906 130 V CB 1.800 33.616 31.823 -0.012 0.000 1.015 130 V HN 0.513 nan 8.190 nan 0.000 0.427 131 K N 4.068 124.464 120.400 -0.006 0.000 2.120 131 K HA 0.600 4.918 4.320 -0.002 0.000 0.245 131 K C -2.544 174.053 176.600 -0.005 0.000 1.024 131 K CA -1.586 54.699 56.287 -0.005 0.000 0.906 131 K CB 0.259 32.756 32.500 -0.005 0.000 1.051 131 K HN 0.558 nan 8.250 nan 0.000 0.491 132 P HA 0.147 nan 4.420 nan 0.000 0.272 132 P C 0.321 177.615 177.300 -0.010 0.000 1.223 132 P CA 0.117 63.212 63.100 -0.008 0.000 0.784 132 P CB 0.810 32.505 31.700 -0.010 0.000 0.923 133 G N -0.402 108.391 108.800 -0.012 0.000 2.258 133 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.233 133 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.233 133 G C 0.188 175.081 174.900 -0.011 0.000 1.006 133 G CA -0.404 44.689 45.100 -0.012 0.000 0.620 133 G HN 0.567 nan 8.290 nan 0.000 0.511 134 Q N 1.628 121.422 119.800 -0.010 0.000 2.300 134 Q HA 0.366 4.705 4.340 -0.002 0.000 0.280 134 Q C 0.509 176.501 176.000 -0.012 0.000 1.033 134 Q CA 1.203 56.999 55.803 -0.010 0.000 0.903 134 Q CB 1.086 29.817 28.738 -0.011 0.000 1.195 134 Q HN 0.523 nan 8.270 nan 0.000 0.386 135 T N 1.164 115.711 114.554 -0.011 0.000 2.795 135 T HA 0.529 4.878 4.350 -0.002 0.000 0.282 135 T C -0.329 174.363 174.700 -0.013 0.000 0.980 135 T CA -0.527 61.566 62.100 -0.012 0.000 1.012 135 T CB 0.443 69.306 68.868 -0.008 0.000 0.936 135 T HN 0.602 nan 8.240 nan 0.000 0.457 136 c N 2.954 121.544 118.600 -0.017 0.000 3.154 136 c HA 0.876 5.445 4.570 -0.002 0.000 0.312 136 c C 0.033 174.110 174.090 -0.021 0.000 1.349 136 c CA -0.928 55.388 56.329 -0.021 0.000 1.518 136 c CB 1.868 44.360 42.510 -0.029 0.000 1.934 136 c HN 1.075 nan 8.230 nan 0.000 0.462 137 S N 0.166 115.853 115.700 -0.020 0.000 2.472 137 S HA 0.825 5.293 4.470 -0.002 0.000 0.303 137 S C -1.191 173.395 174.600 -0.024 0.000 1.099 137 S CA -0.514 57.675 58.200 -0.018 0.000 1.077 137 S CB 1.212 64.413 63.200 0.002 0.000 1.031 137 S HN 0.582 nan 8.310 nan 0.000 0.487 138 V N 1.906 121.804 119.914 -0.027 0.000 2.380 138 V HA 0.742 4.861 4.120 -0.002 0.000 0.286 138 V C 0.345 176.424 176.094 -0.025 0.000 1.015 138 V CA -0.576 61.712 62.300 -0.020 0.000 0.834 138 V CB 0.660 32.477 31.823 -0.010 0.000 1.009 138 V HN 1.194 nan 8.190 nan 0.000 0.428 139 A N 3.401 126.208 122.820 -0.021 0.000 2.256 139 A HA 1.057 5.376 4.320 -0.002 0.000 0.318 139 A C 0.411 177.947 177.584 -0.080 0.000 1.103 139 A CA 0.012 52.003 52.037 -0.077 0.000 0.860 139 A CB 1.586 20.521 19.000 -0.109 0.000 1.182 139 A HN 1.645 nan 8.150 nan 0.000 0.501 140 G N -1.941 106.745 108.800 -0.190 0.000 2.340 140 G HA2 0.363 4.322 3.960 -0.002 0.000 0.298 140 G HA3 0.363 4.322 3.960 -0.002 0.000 0.298 140 G C -0.751 174.066 174.900 -0.138 0.000 1.498 140 G CA -0.670 44.363 45.100 -0.111 0.000 0.847 140 G HN 0.685 nan 8.290 nan 0.000 0.594 141 W N 1.558 122.970 121.300 0.187 0.000 3.194 141 W HA 0.365 5.024 4.660 -0.001 0.000 0.408 141 W C 1.188 177.832 176.519 0.208 0.000 1.072 141 W CA -0.082 57.365 57.345 0.171 0.000 1.953 141 W CB 0.630 30.198 29.460 0.181 0.000 1.091 141 W HN 0.852 nan 8.180 nan 0.000 0.699 142 G N 1.398 110.403 108.800 0.343 0.000 2.527 142 G HA2 0.106 4.064 3.960 -0.002 0.000 0.279 142 G HA3 0.106 4.064 3.960 -0.002 0.000 0.279 142 G C -0.074 174.977 174.900 0.251 0.000 1.374 142 G CA -0.355 44.937 45.100 0.321 0.000 1.053 142 G HN 0.215 nan 8.290 nan 0.000 0.539 143 Q N -1.046 118.878 119.800 0.208 0.000 2.256 143 Q HA 0.492 4.831 4.340 -0.002 0.000 0.257 143 Q C -0.691 175.426 176.000 0.195 0.000 0.936 143 Q CA -0.708 55.178 55.803 0.138 0.000 0.903 143 Q CB 1.259 30.008 28.738 0.018 0.000 1.263 143 Q HN 0.347 nan 8.270 nan 0.000 0.440 144 T N 1.415 116.027 114.554 0.095 0.000 2.913 144 T HA 0.571 4.920 4.350 -0.002 0.000 0.297 144 T C 0.095 174.806 174.700 0.017 0.000 1.029 144 T CA 0.171 62.299 62.100 0.048 0.000 1.104 144 T CB 0.983 69.862 68.868 0.018 0.000 0.964 144 T HN 1.202 nan 8.240 nan 0.000 0.532 145 A N 3.361 126.139 122.820 -0.070 0.000 2.592 145 A HA -0.030 4.288 4.320 -0.002 0.000 0.681 145 A C -1.965 175.535 177.584 -0.140 0.000 0.230 145 A CA -0.356 51.607 52.037 -0.123 0.000 0.108 145 A CB -1.537 17.433 19.000 -0.051 0.000 3.942 145 A HN 0.609 nan 8.150 nan 0.000 0.546 146 P HA 0.182 nan 4.420 nan 0.000 0.245 146 P C 0.620 178.041 177.300 0.201 0.000 1.212 146 P CA 1.530 64.607 63.100 -0.040 0.000 0.774 146 P CB -0.131 31.486 31.700 -0.138 0.000 0.999 147 L N -5.455 115.824 121.223 0.093 0.000 3.174 147 L HA 0.490 4.828 4.340 -0.002 0.000 0.283 147 L C 1.627 178.520 176.870 0.037 0.000 1.187 147 L CA -0.038 54.845 54.840 0.071 0.000 1.018 147 L CB -1.402 40.682 42.059 0.043 0.000 1.433 147 L HN -0.214 nan 8.230 nan 0.000 0.593 148 G N 0.545 109.364 108.800 0.032 0.000 2.434 148 G HA2 0.215 4.173 3.960 -0.002 0.000 0.150 148 G HA3 0.215 4.173 3.960 -0.002 0.000 0.150 148 G C 0.229 175.109 174.900 -0.033 0.000 1.744 148 G CA 0.691 45.794 45.100 0.004 0.000 0.973 148 G HN 0.168 nan 8.290 nan 0.000 0.397 152 S N 1.199 116.969 115.700 0.116 0.000 2.626 152 S HA -0.097 4.372 4.470 -0.002 0.000 0.303 152 S C 1.105 175.770 174.600 0.108 0.000 1.256 152 S CA 0.213 58.424 58.200 0.019 0.000 1.069 152 S CB 0.332 63.589 63.200 0.096 0.000 0.807 152 S HN 0.686 nan 8.310 nan 0.000 0.500 153 H N 2.736 121.892 119.070 0.143 0.000 2.352 153 H HA 0.000 4.555 4.556 -0.002 0.000 0.299 153 H C 1.405 176.806 175.328 0.122 0.000 1.097 153 H CA 1.501 57.582 56.048 0.055 0.000 1.311 153 H CB -0.162 29.603 29.762 0.005 0.000 1.377 153 H HN 0.533 nan 8.280 nan 0.000 0.504 154 T N 0.446 115.176 114.554 0.293 0.000 2.899 154 T HA 0.253 4.602 4.350 -0.002 0.000 0.284 154 T C 0.565 175.457 174.700 0.321 0.000 1.004 154 T CA -0.648 61.604 62.100 0.253 0.000 1.043 154 T CB 0.603 69.525 68.868 0.091 0.000 1.013 154 T HN 0.087 nan 8.240 nan 0.000 0.518 155 L N 1.983 123.266 121.223 0.100 0.000 2.394 155 L HA 0.240 4.579 4.340 -0.002 0.000 0.229 155 L C -0.345 176.367 176.870 -0.263 0.000 1.225 155 L CA 0.120 54.606 54.840 -0.590 0.000 0.829 155 L CB 0.320 42.077 42.059 -0.502 0.000 1.195 155 L HN 0.595 nan 8.230 nan 0.000 0.548 156 Q N -0.017 119.602 119.800 -0.301 0.000 2.536 156 Q HA 0.204 4.543 4.340 -0.002 0.000 0.231 156 Q C -1.440 174.479 176.000 -0.134 0.000 0.811 156 Q CA -0.325 55.397 55.803 -0.135 0.000 0.966 156 Q CB 1.550 30.244 28.738 -0.074 0.000 1.512 156 Q HN 0.580 nan 8.270 nan 0.000 0.456 157 E N 0.632 120.771 120.200 -0.100 0.000 2.259 157 E HA 0.905 5.254 4.350 -0.002 0.000 0.257 157 E C -0.790 175.705 176.600 -0.174 0.000 0.998 157 E CA -1.245 55.097 56.400 -0.097 0.000 0.866 157 E CB 2.522 32.198 29.700 -0.039 0.000 1.220 157 E HN 0.182 nan 8.360 nan 0.000 0.415 158 V N 0.380 120.208 119.914 -0.144 0.000 3.022 158 V HA 0.172 4.291 4.120 -0.002 0.000 0.272 158 V C -1.767 174.271 176.094 -0.093 0.000 1.584 158 V CA -0.975 61.210 62.300 -0.190 0.000 0.974 158 V CB 2.056 33.771 31.823 -0.180 0.000 1.219 158 V HN 0.871 nan 8.190 nan 0.000 0.450 159 K N 5.825 126.181 120.400 -0.074 0.000 2.202 159 K HA 0.626 4.945 4.320 -0.002 0.000 0.264 159 K C -0.853 175.725 176.600 -0.037 0.000 1.010 159 K CA -0.512 55.755 56.287 -0.034 0.000 0.940 159 K CB 1.590 34.082 32.500 -0.013 0.000 0.983 159 K HN 0.736 nan 8.250 nan 0.000 0.475 160 M N 2.238 121.821 119.600 -0.028 0.000 2.206 160 M HA 0.106 4.585 4.480 -0.002 0.000 0.272 160 M C -1.267 175.019 176.300 -0.023 0.000 1.012 160 M CA -0.421 54.863 55.300 -0.027 0.000 0.986 160 M CB 2.603 35.187 32.600 -0.027 0.000 1.740 160 M HN 0.681 nan 8.290 nan 0.000 0.472 161 T N 1.947 116.487 114.554 -0.023 0.000 2.779 161 T HA 0.223 4.572 4.350 -0.002 0.000 0.296 161 T C 0.442 175.128 174.700 -0.023 0.000 0.938 161 T CA -0.648 61.440 62.100 -0.021 0.000 1.119 161 T CB 0.368 69.224 68.868 -0.020 0.000 0.891 161 T HN 0.438 nan 8.240 nan 0.000 0.526 162 V N 3.949 123.851 119.914 -0.019 0.000 2.304 162 V HA 0.027 4.146 4.120 -0.002 0.000 0.239 162 V C 0.975 177.056 176.094 -0.022 0.000 1.201 162 V CA -0.219 62.071 62.300 -0.017 0.000 1.254 162 V CB -1.119 30.698 31.823 -0.010 0.000 1.335 162 V HN 0.763 nan 8.190 nan 0.000 0.491 163 Q N 2.590 122.371 119.800 -0.033 0.000 2.700 163 Q HA 0.064 4.403 4.340 -0.002 0.000 0.232 163 Q C 0.402 176.378 176.000 -0.040 0.000 1.110 163 Q CA 0.514 56.292 55.803 -0.041 0.000 1.026 163 Q CB 0.341 29.044 28.738 -0.058 0.000 1.311 163 Q HN 0.845 nan 8.270 nan 0.000 0.583 164 E N -0.308 119.865 120.200 -0.044 0.000 2.313 164 E HA 0.033 4.382 4.350 -0.002 0.000 0.272 164 E C 0.029 176.590 176.600 -0.064 0.000 1.038 164 E CA -0.352 56.026 56.400 -0.037 0.000 0.863 164 E CB 0.654 30.337 29.700 -0.028 0.000 1.060 164 E HN 0.558 nan 8.360 nan 0.000 0.402 165 D N 3.220 123.597 120.400 -0.038 0.000 2.106 165 D HA -0.231 4.408 4.640 -0.002 0.000 0.191 165 D C 1.656 177.890 176.300 -0.110 0.000 0.997 165 D CA 1.191 55.154 54.000 -0.062 0.000 0.834 165 D CB -0.069 40.771 40.800 0.068 0.000 0.956 165 D HN 0.348 nan 8.370 nan 0.000 0.448 166 R N 1.145 121.615 120.500 -0.051 0.000 2.153 166 R HA -0.123 4.215 4.340 -0.002 0.000 0.252 166 R C 2.092 178.345 176.300 -0.078 0.000 1.158 166 R CA 1.174 57.246 56.100 -0.046 0.000 0.975 166 R CB -0.179 30.105 30.300 -0.025 0.000 0.871 166 R HN 0.070 nan 8.270 nan 0.000 0.450 167 K N -0.747 119.596 120.400 -0.094 0.000 2.217 167 K HA -0.077 4.241 4.320 -0.002 0.000 0.202 167 K C 2.108 178.611 176.600 -0.161 0.000 1.051 167 K CA 1.029 57.255 56.287 -0.103 0.000 0.952 167 K CB -0.326 32.121 32.500 -0.088 0.000 0.736 167 K HN 0.263 nan 8.250 nan 0.000 0.453 168 c N 2.253 120.693 118.600 -0.268 0.000 2.432 168 c HA -0.080 4.489 4.570 -0.002 0.000 0.277 168 c C 0.490 174.363 174.090 -0.361 0.000 1.249 168 c CA 0.449 56.496 56.329 -0.469 0.000 1.725 168 c CB -0.734 41.137 42.510 -1.066 0.000 2.028 168 c HN 0.418 nan 8.230 nan 0.000 0.477 169 E N 1.837 121.887 120.200 -0.250 0.000 2.244 169 E HA -0.114 4.234 4.350 -0.002 0.000 0.243 169 E C 0.867 177.437 176.600 -0.050 0.000 1.250 169 E CA 0.321 56.673 56.400 -0.081 0.000 0.988 169 E CB -0.700 28.991 29.700 -0.016 0.000 1.095 169 E HN 0.503 nan 8.360 nan 0.000 0.454 170 D N 0.750 121.141 120.400 -0.016 0.000 8.179 170 D HA -0.259 4.380 4.640 -0.002 0.000 0.210 170 D C 0.619 176.923 176.300 0.007 0.000 2.189 170 D CA 1.362 55.358 54.000 -0.006 0.000 0.457 170 D CB 0.060 40.856 40.800 -0.006 0.000 0.449 170 D HN 0.290 nan 8.370 nan 0.000 1.054 171 L N 1.788 123.025 121.223 0.025 0.000 2.930 171 L HA 0.056 4.394 4.340 -0.002 0.000 0.250 171 L C 1.852 178.776 176.870 0.090 0.000 1.320 171 L CA 0.349 55.246 54.840 0.095 0.000 1.163 171 L CB -0.385 41.773 42.059 0.165 0.000 1.542 171 L HN 0.021 nan 8.230 nan 0.000 0.428 172 R N 0.168 120.686 120.500 0.030 0.000 2.293 172 R HA -0.314 4.025 4.340 -0.002 0.000 0.245 172 R C 1.029 177.467 176.300 0.231 0.000 1.105 172 R CA 2.457 58.603 56.100 0.076 0.000 0.916 172 R CB -0.196 30.101 30.300 -0.005 0.000 0.963 172 R HN 0.521 nan 8.270 nan 0.000 0.429 173 H N -2.916 116.137 119.070 -0.029 0.000 3.535 173 H HA 0.163 4.717 4.556 -0.002 0.000 0.260 173 H C 0.371 175.897 175.328 0.329 0.000 1.173 173 H CA -0.066 56.047 56.048 0.109 0.000 1.168 173 H CB 0.450 30.263 29.762 0.086 0.000 1.568 173 H HN 0.176 nan 8.280 nan 0.000 0.602 174 Y N -0.888 119.573 120.300 0.268 0.000 2.529 174 Y HA 0.068 4.617 4.550 -0.002 0.000 0.290 174 Y C 0.013 176.128 175.900 0.358 0.000 1.177 174 Y CA -0.212 58.044 58.100 0.260 0.000 1.305 174 Y CB -0.812 37.805 38.460 0.262 0.000 1.047 174 Y HN 0.171 nan 8.280 nan 0.000 0.522 175 Y N 1.709 122.210 120.300 0.335 0.000 2.328 175 Y HA 0.363 4.912 4.550 -0.001 0.000 0.337 175 Y C -0.335 175.631 175.900 0.111 0.000 1.008 175 Y CA -1.020 57.219 58.100 0.232 0.000 1.129 175 Y CB 0.657 39.211 38.460 0.156 0.000 1.185 175 Y HN -0.021 nan 8.280 nan 0.000 0.476 176 D N 3.514 123.633 120.400 -0.467 0.000 2.502 176 D HA 0.185 4.824 4.640 -0.002 0.000 0.249 176 D C -0.298 175.707 176.300 -0.491 0.000 1.092 176 D CA -0.170 53.650 54.000 -0.299 0.000 0.839 176 D CB 2.516 43.226 40.800 -0.150 0.000 1.264 176 D HN 0.656 nan 8.370 nan 0.000 0.511 177 S N 1.693 117.272 115.700 -0.202 0.000 2.329 177 S HA -0.159 4.309 4.470 -0.002 0.000 0.215 177 S C 1.872 176.419 174.600 -0.089 0.000 1.031 177 S CA 1.673 59.822 58.200 -0.085 0.000 0.985 177 S CB -0.299 62.944 63.200 0.070 0.000 0.917 177 S HN 0.778 nan 8.310 nan 0.000 0.441 178 T N 1.757 116.272 114.554 -0.066 0.000 2.858 178 T HA -0.210 4.139 4.350 -0.002 0.000 0.263 178 T C 1.449 176.083 174.700 -0.110 0.000 1.072 178 T CA 1.884 63.941 62.100 -0.072 0.000 1.141 178 T CB -0.593 68.239 68.868 -0.060 0.000 0.821 178 T HN 0.578 nan 8.240 nan 0.000 0.517 179 I N -1.960 118.539 120.570 -0.119 0.000 3.812 179 I HA 0.429 4.598 4.170 -0.002 0.000 0.292 179 I C 0.072 176.137 176.117 -0.086 0.000 1.206 179 I CA -0.571 60.650 61.300 -0.132 0.000 1.370 179 I CB 0.324 38.315 38.000 -0.015 0.000 1.328 179 I HN 0.103 nan 8.210 nan 0.000 0.453 180 E N 4.083 124.213 120.200 -0.117 0.000 2.133 180 E HA 0.515 4.864 4.350 -0.002 0.000 0.274 180 E C -0.816 175.761 176.600 -0.038 0.000 0.930 180 E CA -0.957 55.396 56.400 -0.078 0.000 0.770 180 E CB 1.894 31.529 29.700 -0.108 0.000 1.104 180 E HN 0.373 nan 8.360 nan 0.000 0.403 181 L N 0.284 121.551 121.223 0.074 0.000 2.456 181 L HA 0.499 4.838 4.340 -0.002 0.000 0.257 181 L C -0.111 176.904 176.870 0.241 0.000 1.162 181 L CA -0.774 54.158 54.840 0.153 0.000 0.808 181 L CB 0.712 42.814 42.059 0.072 0.000 1.136 181 L HN 0.595 nan 8.230 nan 0.000 0.466 182 c N 1.228 119.952 118.600 0.206 0.000 2.398 182 c HA 0.823 5.391 4.570 -0.002 0.000 0.364 182 c C -0.058 174.040 174.090 0.013 0.000 1.219 182 c CA -0.224 56.148 56.329 0.072 0.000 2.312 182 c CB 1.065 43.514 42.510 -0.101 0.000 2.428 182 c HN 0.707 nan 8.230 nan 0.000 0.564 183 V N 5.170 125.072 119.914 -0.021 0.000 2.624 183 V HA 0.303 4.422 4.120 -0.002 0.000 0.294 183 V C -0.960 175.109 176.094 -0.041 0.000 1.077 183 V CA -0.357 61.928 62.300 -0.024 0.000 0.905 183 V CB 1.622 33.439 31.823 -0.010 0.000 1.025 183 V HN 0.952 nan 8.190 nan 0.000 0.440 184 D N 8.012 128.389 120.400 -0.039 0.000 2.277 184 D HA 0.350 4.989 4.640 -0.002 0.000 0.249 184 D C -1.401 174.874 176.300 -0.042 0.000 1.134 184 D CA -1.847 52.129 54.000 -0.040 0.000 0.863 184 D CB 2.539 43.319 40.800 -0.032 0.000 1.143 184 D HN 0.270 nan 8.370 nan 0.000 0.458 185 P HA -0.093 nan 4.420 nan 0.000 0.225 185 P C 0.308 177.585 177.300 -0.039 0.000 1.148 185 P CA 0.854 63.927 63.100 -0.045 0.000 0.779 185 P CB 0.402 32.074 31.700 -0.048 0.000 0.780 186 E N -0.306 119.873 120.200 -0.035 0.000 2.419 186 E HA 0.157 4.505 4.350 -0.002 0.000 0.190 186 E C 1.121 177.703 176.600 -0.031 0.000 1.040 186 E CA -0.228 56.153 56.400 -0.031 0.000 0.900 186 E CB -0.055 29.629 29.700 -0.027 0.000 1.054 186 E HN 0.418 nan 8.360 nan 0.000 0.462 187 I N -3.827 116.722 120.570 -0.035 0.000 4.092 187 I HA 0.469 4.637 4.170 -0.002 0.000 0.245 187 I C -1.056 175.035 176.117 -0.042 0.000 1.044 187 I CA -1.584 59.696 61.300 -0.035 0.000 1.433 187 I CB 0.608 38.589 38.000 -0.031 0.000 1.312 187 I HN -0.338 nan 8.210 nan 0.000 0.417 188 K N 0.797 121.166 120.400 -0.051 0.000 6.236 188 K HA -0.080 4.239 4.320 -0.002 0.000 0.607 188 K C -0.592 175.982 176.600 -0.044 0.000 1.570 188 K CA 1.118 57.372 56.287 -0.054 0.000 1.551 188 K CB -1.383 31.084 32.500 -0.054 0.000 1.812 188 K HN 0.922 nan 8.250 nan 0.000 0.338 189 T N 0.377 114.909 114.554 -0.036 0.000 3.097 189 T HA 0.533 4.882 4.350 -0.002 0.000 0.332 189 T C -0.565 174.158 174.700 0.037 0.000 1.269 189 T CA -0.192 61.903 62.100 -0.008 0.000 1.076 189 T CB 1.069 69.930 68.868 -0.011 0.000 1.209 189 T HN 0.681 nan 8.240 nan 0.000 0.474 190 S N 4.362 120.096 115.700 0.058 0.000 2.562 190 S HA 0.614 5.083 4.470 -0.002 0.000 0.281 190 S C -0.399 174.332 174.600 0.218 0.000 1.333 190 S CA -0.366 57.898 58.200 0.107 0.000 1.052 190 S CB 0.285 63.532 63.200 0.078 0.000 0.884 190 S HN 0.640 nan 8.310 nan 0.000 0.506 191 F N 1.381 121.356 119.950 0.040 0.000 2.814 191 F HA 0.570 5.096 4.527 -0.002 0.000 0.353 191 F C 0.016 175.876 175.800 0.099 0.000 1.177 191 F CA -1.808 56.225 58.000 0.054 0.000 1.036 191 F CB 1.064 40.086 39.000 0.037 0.000 1.455 191 F HN 0.726 nan 8.300 nan 0.000 0.520 192 K N 0.942 120.790 120.400 -0.920 0.000 2.543 192 K HA 0.333 4.652 4.320 -0.002 0.000 0.279 192 K C 0.546 177.115 176.600 -0.052 0.000 1.001 192 K CA 1.750 57.700 56.287 -0.563 0.000 1.088 192 K CB -0.349 31.634 32.500 -0.861 0.000 0.863 192 K HN 0.988 nan 8.250 nan 0.000 0.488 193 G N 3.061 111.929 108.800 0.113 0.000 2.141 193 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.231 193 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.231 193 G C 0.204 175.246 174.900 0.236 0.000 0.984 193 G CA 0.236 45.500 45.100 0.274 0.000 0.660 193 G HN 0.767 nan 8.290 nan 0.000 0.525 194 D N -0.061 120.440 120.400 0.168 0.000 2.457 194 D HA 0.145 4.783 4.640 -0.002 0.000 0.254 194 D C 1.369 177.760 176.300 0.151 0.000 1.097 194 D CA 0.785 54.887 54.000 0.170 0.000 0.870 194 D CB 0.127 41.015 40.800 0.147 0.000 1.253 194 D HN 0.403 nan 8.370 nan 0.000 0.500 195 S N -0.109 115.675 115.700 0.141 0.000 2.561 195 S HA 0.318 4.787 4.470 -0.002 0.000 0.294 195 S C 1.513 176.174 174.600 0.102 0.000 1.294 195 S CA 0.723 59.015 58.200 0.154 0.000 1.055 195 S CB 0.984 64.347 63.200 0.272 0.000 0.819 195 S HN 0.466 nan 8.310 nan 0.000 0.503 196 G N 1.614 110.482 108.800 0.112 0.000 2.279 196 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.223 196 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.223 196 G C 0.455 175.499 174.900 0.241 0.000 1.015 196 G CA -0.046 45.119 45.100 0.109 0.000 0.621 196 G HN 1.208 nan 8.290 nan 0.000 0.506 197 G N 1.161 110.107 108.800 0.244 0.000 2.684 197 G HA2 0.538 4.497 3.960 -0.002 0.000 0.255 197 G HA3 0.538 4.497 3.960 -0.002 0.000 0.255 197 G C -2.004 173.064 174.900 0.281 0.000 1.219 197 G CA 0.069 45.350 45.100 0.301 0.000 0.901 197 G HN 0.446 nan 8.290 nan 0.000 0.548 198 P HA 0.311 nan 4.420 nan 0.000 0.287 198 P C -0.830 176.307 177.300 -0.272 0.000 1.270 198 P CA -0.724 62.050 63.100 -0.544 0.000 0.844 198 P CB 1.943 32.748 31.700 -1.492 0.000 1.068 199 L N 2.577 123.649 121.223 -0.252 0.000 2.417 199 L HA 0.260 4.599 4.340 -0.002 0.000 0.258 199 L C -0.584 176.178 176.870 -0.180 0.000 1.088 199 L CA -0.802 53.956 54.840 -0.137 0.000 0.975 199 L CB 0.238 42.260 42.059 -0.062 0.000 1.341 199 L HN 0.028 nan 8.230 nan 0.000 0.431 200 V N 2.573 122.369 119.914 -0.197 0.000 2.585 200 V HA 0.038 4.156 4.120 -0.002 0.000 0.296 200 V C -0.026 176.009 176.094 -0.098 0.000 1.035 200 V CA -0.006 62.182 62.300 -0.187 0.000 1.084 200 V CB 0.764 32.498 31.823 -0.148 0.000 0.953 200 V HN 0.758 nan 8.190 nan 0.000 0.483 201 c N 4.872 123.419 118.600 -0.089 0.000 2.442 201 c HA 0.407 4.976 4.570 -0.002 0.000 0.335 201 c C 0.987 175.053 174.090 -0.040 0.000 1.134 201 c CA -0.950 55.348 56.329 -0.051 0.000 1.344 201 c CB -0.229 42.254 42.510 -0.045 0.000 1.956 201 c HN 1.112 nan 8.230 nan 0.000 0.438 202 N N 2.570 121.256 118.700 -0.024 0.000 2.753 202 N HA -0.193 4.546 4.740 -0.002 0.000 0.251 202 N C -0.057 175.444 175.510 -0.015 0.000 1.097 202 N CA 1.596 54.638 53.050 -0.014 0.000 0.786 202 N CB -0.516 37.963 38.487 -0.013 0.000 1.137 202 N HN 0.899 nan 8.380 nan 0.000 0.566 209 A N 2.560 125.243 122.820 -0.229 0.000 1.909 209 A HA -0.280 4.039 4.320 -0.002 0.000 0.221 209 A C 1.546 179.019 177.584 -0.184 0.000 1.223 209 A CA 2.997 54.847 52.037 -0.312 0.000 0.658 209 A CB -0.591 18.374 19.000 -0.057 0.000 0.831 209 A HN 1.619 nan 8.150 nan 0.000 0.462 210 Q N -3.201 116.553 119.800 -0.076 0.000 2.103 210 Q HA -0.195 4.144 4.340 -0.002 0.000 0.178 210 Q C 0.477 176.472 176.000 -0.007 0.000 0.636 210 Q CA 2.590 58.369 55.803 -0.039 0.000 1.501 210 Q CB -1.722 26.982 28.738 -0.056 0.000 1.759 210 Q HN 2.151 nan 8.270 nan 0.000 0.742 211 G N -1.217 107.586 108.800 0.004 0.000 2.368 211 G HA2 0.399 4.358 3.960 -0.002 0.000 0.303 211 G HA3 0.399 4.358 3.960 -0.002 0.000 0.303 211 G C -1.052 173.897 174.900 0.082 0.000 1.590 211 G CA -0.457 44.685 45.100 0.071 0.000 0.938 211 G HN 0.664 nan 8.290 nan 0.000 0.675 212 I N -0.391 120.286 120.570 0.178 0.000 2.404 212 I HA 0.733 4.902 4.170 -0.002 0.000 0.293 212 I C 0.235 176.444 176.117 0.154 0.000 0.992 212 I CA -1.219 60.214 61.300 0.221 0.000 1.149 212 I CB 1.752 39.948 38.000 0.327 0.000 1.315 212 I HN 0.303 nan 8.210 nan 0.000 0.446 213 V N 5.361 125.353 119.914 0.130 0.000 2.557 213 V HA -0.051 4.068 4.120 -0.002 0.000 0.301 213 V C 1.086 177.258 176.094 0.130 0.000 1.026 213 V CA 0.685 63.047 62.300 0.103 0.000 1.137 213 V CB 0.626 32.506 31.823 0.095 0.000 0.917 213 V HN 1.036 nan 8.190 nan 0.000 0.484 214 S N 3.650 119.412 115.700 0.102 0.000 2.696 214 S HA 0.366 4.835 4.470 -0.002 0.000 0.172 214 S C -0.080 174.546 174.600 0.043 0.000 0.767 214 S CA 0.529 58.802 58.200 0.122 0.000 0.856 214 S CB 0.353 63.647 63.200 0.157 0.000 0.782 214 S HN 0.862 nan 8.310 nan 0.000 0.582 215 Y N -1.315 118.837 120.300 -0.248 0.000 2.829 215 Y HA 0.789 5.338 4.550 -0.001 0.000 0.322 215 Y C -0.375 175.475 175.900 -0.082 0.000 1.357 215 Y CA -0.725 57.200 58.100 -0.291 0.000 1.081 215 Y CB 0.743 38.777 38.460 -0.709 0.000 1.339 215 Y HN 0.626 nan 8.280 nan 0.000 0.469 216 G N 0.378 109.000 108.800 -0.296 0.000 2.355 216 G HA2 0.427 4.386 3.960 -0.002 0.000 0.296 216 G HA3 0.427 4.386 3.960 -0.002 0.000 0.296 216 G C -1.860 173.086 174.900 0.077 0.000 1.507 216 G CA -1.511 43.438 45.100 -0.252 0.000 0.823 216 G HN 0.780 nan 8.290 nan 0.000 0.569 217 R N 0.027 120.579 120.500 0.087 0.000 2.465 217 R HA -0.086 4.253 4.340 -0.002 0.000 0.273 217 R C 0.599 177.026 176.300 0.213 0.000 0.952 217 R CA 0.475 56.661 56.100 0.142 0.000 1.103 217 R CB 0.254 30.603 30.300 0.081 0.000 0.861 217 R HN 0.426 nan 8.270 nan 0.000 0.425 218 N N 1.867 120.707 118.700 0.234 0.000 2.362 218 N HA -0.039 4.699 4.740 -0.002 0.000 0.211 218 N C -0.313 175.407 175.510 0.350 0.000 1.170 218 N CA 0.267 53.514 53.050 0.330 0.000 0.828 218 N CB 0.008 38.633 38.487 0.230 0.000 1.034 218 N HN 0.524 nan 8.380 nan 0.000 0.475 219 N N -0.411 118.407 118.700 0.198 0.000 2.279 219 N HA 0.140 4.879 4.740 -0.002 0.000 0.226 219 N C 0.786 176.226 175.510 -0.117 0.000 1.126 219 N CA 0.038 53.120 53.050 0.053 0.000 0.846 219 N CB 0.490 38.994 38.487 0.027 0.000 1.050 219 N HN 0.012 nan 8.380 nan 0.000 0.502 225 P HA 0.449 nan 4.420 nan 0.000 0.293 225 P C -0.607 176.633 177.300 -0.101 0.000 1.298 225 P CA -0.300 62.747 63.100 -0.088 0.000 0.757 225 P CB 0.456 32.083 31.700 -0.122 0.000 1.262 226 R N -0.860 119.572 120.500 -0.114 0.000 2.695 226 R HA 0.487 4.826 4.340 -0.002 0.000 0.288 226 R C -0.971 175.239 176.300 -0.149 0.000 1.344 226 R CA -0.619 55.386 56.100 -0.158 0.000 1.005 226 R CB 1.345 31.598 30.300 -0.077 0.000 1.233 226 R HN 0.598 nan 8.270 nan 0.000 0.442 227 A N 1.960 124.639 122.820 -0.234 0.000 2.584 227 A HA 0.115 4.433 4.320 -0.002 0.000 0.239 227 A C 0.090 177.676 177.584 0.002 0.000 1.043 227 A CA 0.386 52.425 52.037 0.003 0.000 0.756 227 A CB -0.041 19.016 19.000 0.095 0.000 0.963 227 A HN 0.760 nan 8.150 nan 0.000 0.511 228 C N 2.787 122.136 119.300 0.082 0.000 2.322 228 C HA 0.450 4.908 4.460 -0.002 0.000 0.324 228 C C 0.947 175.997 174.990 0.101 0.000 1.249 228 C CA -0.418 58.645 59.018 0.075 0.000 1.453 228 C CB 0.371 28.143 27.740 0.052 0.000 2.145 228 C HN 0.971 nan 8.230 nan 0.000 0.466 229 T N 2.875 117.505 114.554 0.127 0.000 2.939 229 T HA -0.060 4.289 4.350 -0.002 0.000 0.312 229 T C 0.275 175.080 174.700 0.175 0.000 1.064 229 T CA 0.839 63.044 62.100 0.176 0.000 1.136 229 T CB 0.151 69.142 68.868 0.206 0.000 1.035 229 T HN 0.698 nan 8.240 nan 0.000 0.538 230 K N 4.157 124.647 120.400 0.150 0.000 2.250 230 K HA 0.274 4.593 4.320 -0.002 0.000 0.280 230 K C 1.126 177.761 176.600 0.058 0.000 1.098 230 K CA -0.519 55.793 56.287 0.041 0.000 0.916 230 K CB 0.188 32.640 32.500 -0.080 0.000 1.209 230 K HN 0.365 nan 8.250 nan 0.000 0.461 231 V N 2.936 122.942 119.914 0.153 0.000 2.282 231 V HA -0.309 3.809 4.120 -0.002 0.000 0.249 231 V C 2.285 178.435 176.094 0.094 0.000 1.057 231 V CA 2.351 64.784 62.300 0.222 0.000 1.032 231 V CB -0.442 31.505 31.823 0.206 0.000 0.645 231 V HN 1.019 nan 8.190 nan 0.000 0.447 232 S N -0.454 115.253 115.700 0.012 0.000 2.390 232 S HA -0.365 4.104 4.470 -0.002 0.000 0.234 232 S C 2.310 176.853 174.600 -0.095 0.000 1.063 232 S CA 2.840 61.022 58.200 -0.030 0.000 1.108 232 S CB -0.669 62.502 63.200 -0.049 0.000 0.975 232 S HN 0.703 nan 8.310 nan 0.000 0.442 233 S N 0.312 115.850 115.700 -0.270 0.000 2.351 233 S HA -0.091 4.378 4.470 -0.002 0.000 0.220 233 S C 1.332 175.699 174.600 -0.388 0.000 1.035 233 S CA 1.738 59.655 58.200 -0.472 0.000 1.031 233 S CB -0.828 61.832 63.200 -0.900 0.000 0.928 233 S HN 0.667 nan 8.310 nan 0.000 0.433 234 F N 1.401 121.400 119.950 0.082 0.000 2.725 234 F HA 0.301 4.827 4.527 -0.002 0.000 0.303 234 F C 1.712 177.644 175.800 0.219 0.000 1.167 234 F CA -0.336 57.766 58.000 0.170 0.000 1.403 234 F CB -0.360 38.735 39.000 0.157 0.000 1.077 234 F HN 0.021 nan 8.300 nan 0.000 0.537 235 V N 0.369 120.422 119.914 0.232 0.000 2.407 235 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 235 V C 2.716 178.912 176.094 0.170 0.000 1.055 235 V CA 2.286 64.689 62.300 0.172 0.000 1.049 235 V CB -0.774 31.110 31.823 0.102 0.000 0.662 235 V HN 0.598 nan 8.190 nan 0.000 0.455 236 H N -1.540 117.606 119.070 0.127 0.000 2.290 236 H HA -0.297 4.258 4.556 -0.002 0.000 0.298 236 H C 2.255 177.675 175.328 0.154 0.000 1.087 236 H CA 2.637 58.753 56.048 0.113 0.000 1.291 236 H CB -0.246 29.585 29.762 0.115 0.000 1.369 236 H HN 0.559 nan 8.280 nan 0.000 0.492 237 W N 1.913 123.160 121.300 -0.088 0.000 2.355 237 W HA -0.157 4.502 4.660 -0.002 0.000 0.309 237 W C 2.468 178.927 176.519 -0.101 0.000 1.206 237 W CA 1.941 59.208 57.345 -0.129 0.000 1.284 237 W CB -0.774 28.767 29.460 0.136 0.000 1.145 237 W HN 0.216 nan 8.180 nan 0.000 0.502 238 I N 0.883 121.342 120.570 -0.185 0.000 2.236 238 I HA -0.383 3.786 4.170 -0.002 0.000 0.249 238 I C 2.463 178.278 176.117 -0.502 0.000 1.102 238 I CA 2.062 63.078 61.300 -0.473 0.000 1.365 238 I CB -0.741 37.182 38.000 -0.128 0.000 1.051 238 I HN 0.040 nan 8.210 nan 0.000 0.420 239 K N 1.055 121.261 120.400 -0.324 0.000 2.116 239 K HA -0.145 4.174 4.320 -0.002 0.000 0.203 239 K C 2.131 178.530 176.600 -0.334 0.000 1.052 239 K CA 0.969 57.089 56.287 -0.280 0.000 0.952 239 K CB 0.130 32.544 32.500 -0.143 0.000 0.729 239 K HN 0.062 nan 8.250 nan 0.000 0.446 240 K N -0.055 120.106 120.400 -0.398 0.000 1.973 240 K HA -0.114 4.205 4.320 -0.002 0.000 0.212 240 K C 1.937 178.336 176.600 -0.334 0.000 1.047 240 K CA 2.382 58.472 56.287 -0.328 0.000 0.937 240 K CB -0.239 32.071 32.500 -0.318 0.000 0.721 240 K HN 0.287 nan 8.250 nan 0.000 0.440 241 T N 0.321 114.548 114.554 -0.544 0.000 2.737 241 T HA -0.192 4.157 4.350 -0.002 0.000 0.269 241 T C 1.662 176.107 174.700 -0.425 0.000 1.040 241 T CA 1.285 63.120 62.100 -0.441 0.000 1.142 241 T CB -0.283 68.169 68.868 -0.694 0.000 0.861 241 T HN 0.172 nan 8.240 nan 0.000 0.456 242 M N 1.403 120.627 119.600 -0.627 0.000 2.822 242 M HA -0.050 4.429 4.480 -0.002 0.000 0.238 242 M C 1.173 177.257 176.300 -0.361 0.000 1.026 242 M CA 1.175 56.016 55.300 -0.765 0.000 1.074 242 M CB -0.453 31.694 32.600 -0.755 0.000 1.445 242 M HN 0.578 nan 8.290 nan 0.000 0.561 243 K N -1.514 118.767 120.400 -0.199 0.000 2.941 243 K HA 0.256 4.575 4.320 -0.002 0.000 0.249 243 K C 0.351 176.944 176.600 -0.012 0.000 2.165 243 K CA -0.699 55.546 56.287 -0.070 0.000 1.282 243 K CB 0.459 32.917 32.500 -0.070 0.000 2.449 243 K HN 0.009 nan 8.250 nan 0.000 0.426 244 R N 1.171 121.668 120.500 -0.005 0.000 2.438 244 R HA 0.237 4.576 4.340 -0.002 0.000 0.287 244 R C -0.667 175.727 176.300 0.156 0.000 1.077 244 R CA 0.021 56.156 56.100 0.059 0.000 1.034 244 R CB 0.130 30.468 30.300 0.064 0.000 0.993 244 R HN 0.315 nan 8.270 nan 0.000 0.459 245 Y N 0.000 120.308 120.300 0.013 0.000 2.660 245 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 245 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 245 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758