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 1xa7_1_B DATA FIRST_RESID 8 DATA SEQUENCE NYKKPLHNDY QILDKSKIFX XXXGSFVXYS XXKDKYYIYN EKESRKRYSP DATA SEQUENCE NXTYKIYLAX FGLDRHIIND ENSRXSWNHK HYPFDAWNKE QDLNTAXQNS DATA SEQUENCE VNWYFERISD QIPKNYTATQ LKQLNYGNKN LGSYKSYWXE DSLKISNLEQ DATA SEQUENCE VIVFKNXXEQ NNHFSKKAKN QLSSSLLIKK NEKYELYGKT GTGIVNGKYN DATA SEQUENCE NGWFVGYVIT NHDKYYFATH LSDGKPSGKN AELISEKILK EXGVL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.536 175.510 0.044 0.000 1.280 8 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 8 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 9 Y N 1.472 121.727 120.300 -0.076 0.000 2.650 9 Y HA 0.239 4.789 4.550 -0.000 0.000 0.342 9 Y C 0.961 176.816 175.900 -0.075 0.000 1.110 9 Y CA 0.156 58.211 58.100 -0.075 0.000 1.438 9 Y CB 0.460 38.875 38.460 -0.075 0.000 1.181 9 Y HN 0.528 nan 8.280 nan 0.000 0.526 10 K N 4.442 124.624 120.400 -0.364 0.000 2.242 10 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 10 K C 0.374 176.652 176.600 -0.537 0.000 1.050 10 K CA 0.151 56.223 56.287 -0.357 0.000 0.981 10 K CB 0.050 32.429 32.500 -0.201 0.000 0.795 10 K HN 0.579 nan 8.250 nan 0.000 0.477 11 K N 4.033 123.948 120.400 -0.808 0.000 2.491 11 K HA 0.007 4.327 4.320 -0.000 0.000 0.279 11 K C -2.273 173.974 176.600 -0.588 0.000 1.026 11 K CA -0.940 54.984 56.287 -0.605 0.000 1.070 11 K CB 0.319 32.534 32.500 -0.475 0.000 0.887 11 K HN -0.154 nan 8.250 nan 0.000 0.481 12 P HA -0.021 nan 4.420 nan 0.000 0.272 12 P C -1.022 175.946 177.300 -0.553 0.000 1.230 12 P CA -0.463 62.365 63.100 -0.453 0.000 0.788 12 P CB 0.526 31.998 31.700 -0.379 0.000 0.949 13 L N 2.874 123.871 121.223 -0.377 0.000 2.283 13 L HA 0.267 4.607 4.340 -0.000 0.000 0.281 13 L C -0.028 176.794 176.870 -0.080 0.000 1.033 13 L CA -0.274 54.406 54.840 -0.267 0.000 0.848 13 L CB -0.405 41.506 42.059 -0.247 0.000 1.226 13 L HN 0.347 nan 8.230 nan 0.000 0.429 14 H N 3.990 123.036 119.070 -0.041 0.000 2.553 14 H HA 0.395 4.951 4.556 -0.000 0.000 0.222 14 H C -0.430 174.928 175.328 0.050 0.000 1.779 14 H CA -0.443 55.602 56.048 -0.005 0.000 1.241 14 H CB 0.184 29.941 29.762 -0.008 0.000 1.647 14 H HN 0.474 nan 8.280 nan 0.000 0.523 15 N N 1.345 120.158 118.700 0.188 0.000 2.405 15 N HA 0.011 4.751 4.740 -0.000 0.000 0.274 15 N C -1.399 174.252 175.510 0.234 0.000 1.170 15 N CA -0.740 52.450 53.050 0.232 0.000 0.848 15 N CB 2.222 40.925 38.487 0.360 0.000 1.629 15 N HN 0.423 nan 8.380 nan 0.000 0.481 16 D N 0.863 121.390 120.400 0.211 0.000 2.488 16 D HA 0.076 4.716 4.640 -0.000 0.000 0.238 16 D C -0.709 175.735 176.300 0.241 0.000 1.138 16 D CA 0.761 54.867 54.000 0.176 0.000 0.873 16 D CB 0.368 41.229 40.800 0.100 0.000 1.183 16 D HN 0.373 nan 8.370 nan 0.000 0.458 17 Y N 1.887 122.207 120.300 0.034 0.000 2.698 17 Y HA 0.475 5.025 4.550 0.000 0.000 0.332 17 Y C -1.611 174.242 175.900 -0.077 0.000 1.119 17 Y CA -1.003 57.109 58.100 0.019 0.000 1.109 17 Y CB 1.456 39.952 38.460 0.060 0.000 1.308 17 Y HN 0.387 nan 8.280 nan 0.000 0.499 18 Q N 3.996 123.174 119.800 -1.035 0.000 2.313 18 Q HA 0.292 4.632 4.340 -0.000 0.000 0.255 18 Q C -1.926 173.501 176.000 -0.955 0.000 0.944 18 Q CA -0.675 54.614 55.803 -0.857 0.000 0.881 18 Q CB 2.107 30.580 28.738 -0.441 0.000 1.375 18 Q HN 0.914 nan 8.270 nan 0.000 0.422 19 I N 4.377 124.517 120.570 -0.715 0.000 2.692 19 I HA 0.185 4.354 4.170 -0.000 0.000 0.284 19 I C -1.186 174.921 176.117 -0.018 0.000 1.159 19 I CA 0.323 61.505 61.300 -0.196 0.000 1.423 19 I CB 0.481 38.551 38.000 0.116 0.000 1.380 19 I HN 0.680 nan 8.210 nan 0.000 0.580 20 L N 6.332 127.637 121.223 0.136 0.000 2.333 20 L HA 0.429 4.769 4.340 -0.000 0.000 0.263 20 L C -0.636 176.376 176.870 0.237 0.000 1.014 20 L CA -0.566 54.377 54.840 0.172 0.000 0.820 20 L CB 1.574 43.777 42.059 0.239 0.000 1.352 20 L HN 0.439 nan 8.230 nan 0.000 0.421 21 D N 1.041 121.485 120.400 0.073 0.000 2.408 21 D HA 0.265 4.905 4.640 -0.000 0.000 0.261 21 D C -0.319 175.804 176.300 -0.296 0.000 1.190 21 D CA -0.301 53.691 54.000 -0.014 0.000 0.910 21 D CB 0.895 41.724 40.800 0.049 0.000 1.097 21 D HN 0.204 nan 8.370 nan 0.000 0.522 22 K N 1.510 121.385 120.400 -0.875 0.000 2.440 22 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 22 K C 1.478 177.761 176.600 -0.528 0.000 1.025 22 K CA -0.150 55.743 56.287 -0.656 0.000 1.135 22 K CB 0.392 32.587 32.500 -0.509 0.000 0.856 22 K HN 0.235 nan 8.250 nan 0.000 0.502 23 S N 2.386 117.782 115.700 -0.507 0.000 2.400 23 S HA -0.204 4.266 4.470 -0.000 0.000 0.234 23 S C 1.807 176.432 174.600 0.043 0.000 1.049 23 S CA 1.775 59.939 58.200 -0.060 0.000 1.039 23 S CB 0.120 63.349 63.200 0.049 0.000 0.856 23 S HN 0.402 nan 8.310 nan 0.000 0.465 24 K N 0.902 121.287 120.400 -0.025 0.000 2.116 24 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 24 K C 0.845 177.438 176.600 -0.012 0.000 1.052 24 K CA 0.721 57.001 56.287 -0.011 0.000 0.952 24 K CB -0.625 31.855 32.500 -0.035 0.000 0.729 24 K HN 0.495 nan 8.250 nan 0.000 0.446 25 I N 1.562 122.112 120.570 -0.033 0.000 2.191 25 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 25 I C -0.672 175.437 176.117 -0.013 0.000 1.141 25 I CA -0.300 60.956 61.300 -0.072 0.000 1.430 25 I CB -0.507 37.397 38.000 -0.161 0.000 1.497 25 I HN -0.079 nan 8.210 nan 0.000 0.636 32 S N -1.481 114.338 115.700 0.198 0.000 2.567 32 S HA 0.734 5.204 4.470 -0.000 0.000 0.270 32 S C -2.348 172.613 174.600 0.602 0.000 1.152 32 S CA -0.347 57.960 58.200 0.177 0.000 0.835 32 S CB 1.617 64.917 63.200 0.167 0.000 1.115 32 S HN 1.919 nan 8.310 nan 0.000 0.459 33 F N 2.792 122.982 119.950 0.400 0.000 2.604 33 F HA 0.774 5.301 4.527 -0.000 0.000 0.316 33 F C -1.563 174.492 175.800 0.425 0.000 1.136 33 F CA -0.203 58.101 58.000 0.507 0.000 0.989 33 F CB 1.346 40.734 39.000 0.648 0.000 1.258 33 F HN 0.644 nan 8.300 nan 0.000 0.451 41 D N 2.927 123.235 120.400 -0.153 0.000 2.890 41 D HA -0.186 4.454 4.640 -0.000 0.000 0.226 41 D C -0.865 175.382 176.300 -0.088 0.000 1.207 41 D CA 1.760 55.675 54.000 -0.143 0.000 0.764 41 D CB -0.782 40.061 40.800 0.072 0.000 0.948 41 D HN 0.429 nan 8.370 nan 0.000 0.404 42 K N 0.335 120.552 120.400 -0.305 0.000 2.562 42 K HA 0.510 4.830 4.320 -0.000 0.000 0.267 42 K C -1.299 175.216 176.600 -0.142 0.000 0.938 42 K CA -1.003 55.231 56.287 -0.087 0.000 0.840 42 K CB 0.877 33.323 32.500 -0.090 0.000 1.390 42 K HN -0.031 nan 8.250 nan 0.000 0.428 43 Y N 0.793 121.149 120.300 0.093 0.000 2.403 43 Y HA 0.434 4.984 4.550 0.000 0.000 0.323 43 Y C -0.797 175.016 175.900 -0.144 0.000 1.226 43 Y CA -0.307 57.915 58.100 0.203 0.000 1.235 43 Y CB 1.479 40.119 38.460 0.300 0.000 1.248 43 Y HN 0.463 nan 8.280 nan 0.000 0.489 44 Y N 2.604 123.040 120.300 0.226 0.000 2.400 44 Y HA 0.383 4.933 4.550 -0.000 0.000 0.335 44 Y C -1.064 174.923 175.900 0.145 0.000 1.066 44 Y CA -1.020 57.131 58.100 0.085 0.000 1.285 44 Y CB 0.600 39.104 38.460 0.075 0.000 1.103 44 Y HN 0.236 nan 8.280 nan 0.000 0.490 45 I N 2.732 123.431 120.570 0.216 0.000 2.493 45 I HA 0.306 4.476 4.170 -0.000 0.000 0.298 45 I C -0.729 175.605 176.117 0.360 0.000 0.998 45 I CA -1.444 60.042 61.300 0.311 0.000 1.137 45 I CB 1.598 39.818 38.000 0.367 0.000 1.310 45 I HN 0.567 nan 8.210 nan 0.000 0.445 46 Y N 5.821 126.296 120.300 0.291 0.000 2.328 46 Y HA 0.390 4.940 4.550 0.000 0.000 0.336 46 Y C -0.101 175.866 175.900 0.112 0.000 0.960 46 Y CA -0.391 57.828 58.100 0.198 0.000 1.134 46 Y CB 0.896 39.497 38.460 0.236 0.000 1.166 46 Y HN 0.737 nan 8.280 nan 0.000 0.464 47 N N 3.770 122.156 118.700 -0.523 0.000 2.643 47 N HA -0.214 4.526 4.740 -0.000 0.000 0.267 47 N C 0.204 175.632 175.510 -0.137 0.000 1.158 47 N CA 1.265 54.024 53.050 -0.485 0.000 0.684 47 N CB -0.636 37.360 38.487 -0.819 0.000 0.879 47 N HN 0.905 nan 8.380 nan 0.000 0.553 48 E N 0.547 120.750 120.200 0.005 0.000 2.385 48 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 48 E C 1.581 178.205 176.600 0.039 0.000 1.013 48 E CA 1.269 57.716 56.400 0.078 0.000 0.866 48 E CB 0.188 29.990 29.700 0.170 0.000 0.832 48 E HN 0.665 nan 8.360 nan 0.000 0.500 49 K N 0.876 121.281 120.400 0.007 0.000 2.031 49 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 49 K C 1.989 178.607 176.600 0.031 0.000 1.049 49 K CA 1.422 57.713 56.287 0.007 0.000 0.939 49 K CB -0.123 32.373 32.500 -0.007 0.000 0.717 49 K HN 0.083 nan 8.250 nan 0.000 0.438 50 E N 0.544 120.757 120.200 0.022 0.000 2.401 50 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 50 E C 1.628 178.304 176.600 0.126 0.000 1.023 50 E CA 1.216 57.655 56.400 0.065 0.000 0.859 50 E CB 0.100 29.805 29.700 0.007 0.000 0.780 50 E HN 0.530 nan 8.360 nan 0.000 0.523 51 S N -0.614 115.150 115.700 0.107 0.000 2.458 51 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 51 S C 1.666 176.361 174.600 0.159 0.000 1.019 51 S CA 0.027 58.319 58.200 0.153 0.000 0.937 51 S CB 0.033 63.325 63.200 0.152 0.000 0.788 51 S HN 0.161 nan 8.310 nan 0.000 0.511 52 R N 0.719 121.299 120.500 0.133 0.000 2.319 52 R HA 0.283 4.623 4.340 -0.000 0.000 0.204 52 R C 0.117 176.479 176.300 0.103 0.000 0.954 52 R CA 0.057 56.250 56.100 0.154 0.000 1.066 52 R CB 0.095 30.458 30.300 0.105 0.000 0.991 52 R HN 0.126 nan 8.270 nan 0.000 0.486 53 K N 1.821 122.268 120.400 0.078 0.000 2.205 53 K HA 0.200 4.520 4.320 -0.000 0.000 0.279 53 K C -0.234 176.247 176.600 -0.198 0.000 1.027 53 K CA -0.239 56.007 56.287 -0.068 0.000 0.932 53 K CB 0.868 33.328 32.500 -0.067 0.000 1.032 53 K HN -0.002 nan 8.250 nan 0.000 0.466 54 R N 2.893 123.195 120.500 -0.330 0.000 2.349 54 R HA 0.303 4.643 4.340 -0.000 0.000 0.299 54 R C -0.627 175.334 176.300 -0.565 0.000 1.027 54 R CA -0.312 55.629 56.100 -0.266 0.000 0.958 54 R CB 0.680 30.901 30.300 -0.131 0.000 1.047 54 R HN 0.468 nan 8.270 nan 0.000 0.468 55 Y N -0.601 119.754 120.300 0.092 0.000 2.605 55 Y HA 0.232 4.782 4.550 -0.000 0.000 0.343 55 Y C 0.476 176.537 175.900 0.268 0.000 1.036 55 Y CA -1.007 57.188 58.100 0.157 0.000 1.065 55 Y CB 1.700 40.217 38.460 0.095 0.000 1.288 55 Y HN 0.484 nan 8.280 nan 0.000 0.481 56 S N 2.745 118.698 115.700 0.421 0.000 2.558 56 S HA 0.030 4.500 4.470 -0.000 0.000 0.291 56 S C -1.671 173.248 174.600 0.532 0.000 1.306 56 S CA -0.856 57.564 58.200 0.367 0.000 1.056 56 S CB 0.424 63.798 63.200 0.290 0.000 0.836 56 S HN 0.499 nan 8.310 nan 0.000 0.504 57 P HA 0.043 nan 4.420 nan 0.000 0.245 57 P C 0.127 177.524 177.300 0.162 0.000 1.206 57 P CA 0.186 63.345 63.100 0.098 0.000 0.781 57 P CB -0.806 30.941 31.700 0.077 0.000 0.994 61 Y N 2.927 123.064 120.300 -0.273 0.000 2.384 61 Y HA 0.118 4.668 4.550 -0.000 0.000 0.289 61 Y C 2.066 177.607 175.900 -0.598 0.000 1.152 61 Y CA 1.535 59.437 58.100 -0.331 0.000 1.258 61 Y CB -0.300 37.941 38.460 -0.365 0.000 0.979 61 Y HN 0.315 nan 8.280 nan 0.000 0.549 62 K N -0.088 119.866 120.400 -0.742 0.000 2.218 62 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 62 K C 1.928 177.952 176.600 -0.961 0.000 1.046 62 K CA 1.743 57.353 56.287 -1.127 0.000 0.933 62 K CB -0.321 31.267 32.500 -1.520 0.000 0.728 62 K HN 0.395 nan 8.250 nan 0.000 0.454 63 I N -0.151 119.934 120.570 -0.807 0.000 2.208 63 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 63 I C 1.758 177.242 176.117 -1.054 0.000 1.097 63 I CA 1.582 62.359 61.300 -0.873 0.000 1.363 63 I CB -0.253 37.111 38.000 -1.060 0.000 1.051 63 I HN 0.172 nan 8.210 nan 0.000 0.413 64 Y N -0.821 118.874 120.300 -1.009 0.000 2.314 64 Y HA -0.077 4.473 4.550 -0.000 0.000 0.294 64 Y C 2.226 177.200 175.900 -1.543 0.000 1.119 64 Y CA 0.293 57.588 58.100 -1.342 0.000 1.179 64 Y CB -0.351 37.260 38.460 -1.416 0.000 1.025 64 Y HN -0.016 nan 8.280 nan 0.000 0.541 65 L N 0.013 120.567 121.223 -1.115 0.000 2.081 65 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 65 L C 1.605 178.292 176.870 -0.306 0.000 1.080 65 L CA 1.090 55.566 54.840 -0.607 0.000 0.754 65 L CB -1.801 39.926 42.059 -0.553 0.000 0.893 65 L HN 0.151 nan 8.230 nan 0.000 0.433 69 G N 1.191 110.075 108.800 0.140 0.000 2.395 69 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.214 69 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.214 69 G C 1.634 176.533 174.900 -0.000 0.000 1.177 69 G CA 0.919 46.046 45.100 0.044 0.000 0.794 69 G HN 0.219 nan 8.290 nan 0.000 0.532 70 L N 0.589 121.799 121.223 -0.022 0.000 2.042 70 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 70 L C 2.532 179.321 176.870 -0.135 0.000 1.076 70 L CA 1.598 56.393 54.840 -0.074 0.000 0.749 70 L CB -0.343 41.673 42.059 -0.071 0.000 0.893 70 L HN 0.214 nan 8.230 nan 0.000 0.432 71 D N 0.118 120.533 120.400 0.026 0.000 2.178 71 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 71 D C 1.942 178.212 176.300 -0.051 0.000 0.980 71 D CA 1.179 55.226 54.000 0.078 0.000 0.842 71 D CB 0.185 41.264 40.800 0.466 0.000 0.948 71 D HN 0.152 nan 8.370 nan 0.000 0.472 72 R N -1.125 119.355 120.500 -0.034 0.000 2.468 72 R HA 0.185 4.525 4.340 -0.000 0.000 0.280 72 R C 0.030 176.426 176.300 0.161 0.000 0.963 72 R CA -0.079 56.036 56.100 0.026 0.000 1.083 72 R CB 0.050 30.273 30.300 -0.128 0.000 1.200 72 R HN 0.325 nan 8.270 nan 0.000 0.541 73 H N -0.382 118.691 119.070 0.006 0.000 2.899 73 H HA -0.153 4.403 4.556 -0.000 0.000 0.282 73 H C 1.002 176.323 175.328 -0.012 0.000 1.198 73 H CA 0.687 56.736 56.048 0.001 0.000 1.140 73 H CB -1.126 28.636 29.762 0.001 0.000 1.317 73 H HN 0.192 nan 8.280 nan 0.000 0.375 74 I N 0.590 121.194 120.570 0.057 0.000 2.567 74 I HA -0.071 4.099 4.170 -0.000 0.000 0.257 74 I C 1.671 177.785 176.117 -0.005 0.000 1.184 74 I CA 1.452 62.759 61.300 0.012 0.000 1.451 74 I CB -0.446 37.539 38.000 -0.024 0.000 1.089 74 I HN 0.335 nan 8.210 nan 0.000 0.441 75 I N -2.024 118.546 120.570 0.000 0.000 3.093 75 I HA 0.471 4.641 4.170 -0.000 0.000 0.308 75 I C -0.701 175.421 176.117 0.008 0.000 1.303 75 I CA -0.901 60.399 61.300 -0.000 0.000 0.975 75 I CB 2.288 40.277 38.000 -0.018 0.000 1.286 75 I HN 0.157 nan 8.210 nan 0.000 0.459 76 N N 0.004 118.714 118.700 0.018 0.000 3.449 76 N HA 0.293 5.033 4.740 -0.000 0.000 0.312 76 N C -0.526 174.993 175.510 0.015 0.000 1.582 76 N CA -0.702 52.358 53.050 0.015 0.000 0.850 76 N CB 1.228 39.744 38.487 0.048 0.000 1.822 76 N HN 0.613 nan 8.380 nan 0.000 0.577 77 D N 0.014 120.424 120.400 0.016 0.000 2.097 77 D HA -0.123 4.516 4.640 -0.000 0.000 0.195 77 D C 1.058 177.367 176.300 0.015 0.000 0.989 77 D CA 1.514 55.521 54.000 0.012 0.000 0.827 77 D CB 0.038 40.846 40.800 0.014 0.000 0.966 77 D HN 0.537 nan 8.370 nan 0.000 0.456 78 E N -0.231 119.981 120.200 0.021 0.000 2.107 78 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 78 E C 0.419 177.032 176.600 0.022 0.000 0.982 78 E CA 0.452 56.864 56.400 0.021 0.000 0.809 78 E CB 0.358 30.072 29.700 0.023 0.000 0.756 78 E HN -0.013 nan 8.360 nan 0.000 0.459 79 N N -1.070 117.645 118.700 0.025 0.000 2.397 79 N HA 0.092 4.832 4.740 -0.000 0.000 0.291 79 N C -1.348 174.180 175.510 0.030 0.000 1.065 79 N CA -0.251 52.816 53.050 0.028 0.000 0.884 79 N CB 1.828 40.333 38.487 0.030 0.000 1.551 79 N HN -0.088 nan 8.380 nan 0.000 0.487 80 S N 1.781 117.504 115.700 0.038 0.000 3.073 80 S HA 0.400 4.870 4.470 -0.000 0.000 0.252 80 S C 0.224 174.894 174.600 0.117 0.000 0.953 80 S CA -0.681 57.556 58.200 0.061 0.000 1.105 80 S CB 0.216 63.451 63.200 0.059 0.000 1.070 80 S HN 0.473 nan 8.310 nan 0.000 0.574 84 W N 2.661 123.912 121.300 -0.081 0.000 2.381 84 W HA 0.608 5.268 4.660 0.000 0.000 0.329 84 W C 0.732 176.992 176.519 -0.432 0.000 1.157 84 W CA -0.255 56.864 57.345 -0.377 0.000 1.240 84 W CB 1.028 30.405 29.460 -0.139 0.000 1.199 84 W HN 0.967 nan 8.180 nan 0.000 0.579 85 N N 1.543 119.656 118.700 -0.979 0.000 2.280 85 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 85 N C -0.046 175.053 175.510 -0.685 0.000 1.109 85 N CA 0.706 53.371 53.050 -0.641 0.000 0.855 85 N CB -0.205 38.044 38.487 -0.397 0.000 0.974 85 N HN 0.703 nan 8.380 nan 0.000 0.482 86 H N -2.702 115.328 119.070 -1.734 0.000 3.642 86 H HA -0.173 4.383 4.556 -0.000 0.000 0.185 86 H C -0.556 174.537 175.328 -0.393 0.000 0.992 86 H CA 1.145 56.372 56.048 -1.369 0.000 1.216 86 H CB -1.836 27.412 29.762 -0.856 0.000 1.055 86 H HN 0.488 nan 8.280 nan 0.000 0.351 87 K N 2.300 122.563 120.400 -0.228 0.000 2.338 87 K HA 0.079 4.399 4.320 -0.000 0.000 0.290 87 K C -0.181 176.392 176.600 -0.045 0.000 1.069 87 K CA -0.378 55.798 56.287 -0.186 0.000 0.941 87 K CB 0.357 32.629 32.500 -0.380 0.000 1.023 87 K HN 0.444 nan 8.250 nan 0.000 0.477 88 H N 5.541 124.655 119.070 0.075 0.000 3.342 88 H HA -0.052 4.504 4.556 -0.000 0.000 0.237 88 H C -0.966 174.426 175.328 0.107 0.000 1.044 88 H CA 0.346 56.508 56.048 0.190 0.000 1.436 88 H CB -0.214 29.628 29.762 0.135 0.000 1.569 88 H HN 0.627 nan 8.280 nan 0.000 0.507 89 Y N 6.174 126.435 120.300 -0.065 0.000 2.301 89 Y HA 0.122 4.672 4.550 -0.000 0.000 0.328 89 Y C -1.238 174.391 175.900 -0.452 0.000 1.242 89 Y CA -2.267 55.826 58.100 -0.011 0.000 1.323 89 Y CB 0.770 39.482 38.460 0.420 0.000 1.266 89 Y HN 0.585 nan 8.280 nan 0.000 0.527 90 P HA 0.110 nan 4.420 nan 0.000 0.253 90 P C -1.032 175.798 177.300 -0.785 0.000 1.459 90 P CA 0.424 63.266 63.100 -0.430 0.000 0.908 90 P CB -0.158 31.360 31.700 -0.302 0.000 1.470 91 F N -0.005 119.568 119.950 -0.628 0.000 2.518 91 F HA 0.283 4.810 4.527 -0.000 0.000 0.323 91 F C 1.305 176.859 175.800 -0.410 0.000 1.129 91 F CA -0.582 56.987 58.000 -0.718 0.000 0.920 91 F CB 1.608 39.623 39.000 -1.643 0.000 1.160 91 F HN -0.291 nan 8.300 nan 0.000 0.440 92 D N 2.274 122.632 120.400 -0.071 0.000 2.144 92 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 92 D C 2.080 178.384 176.300 0.007 0.000 0.978 92 D CA 1.199 55.183 54.000 -0.026 0.000 0.833 92 D CB 0.111 40.912 40.800 0.001 0.000 0.961 92 D HN 0.594 nan 8.370 nan 0.000 0.470 93 A N 0.140 123.004 122.820 0.073 0.000 2.178 93 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 93 A C 1.397 179.137 177.584 0.260 0.000 1.157 93 A CA 0.596 52.710 52.037 0.128 0.000 0.689 93 A CB -0.739 18.345 19.000 0.139 0.000 0.787 93 A HN 0.234 nan 8.150 nan 0.000 0.465 94 W N 0.012 121.305 121.300 -0.012 0.000 2.863 94 W HA 0.177 4.837 4.660 -0.000 0.000 0.258 94 W C 0.296 176.782 176.519 -0.055 0.000 1.298 94 W CA -0.499 56.868 57.345 0.036 0.000 1.451 94 W CB -0.546 28.992 29.460 0.130 0.000 1.107 94 W HN 0.238 nan 8.180 nan 0.000 0.641 95 N N 2.177 120.743 118.700 -0.224 0.000 3.052 95 N HA 0.060 4.800 4.740 -0.000 0.000 0.302 95 N C -0.071 174.415 175.510 -1.707 0.000 1.332 95 N CA 0.348 52.581 53.050 -1.363 0.000 1.129 95 N CB -0.374 37.603 38.487 -0.850 0.000 1.436 95 N HN 0.332 nan 8.380 nan 0.000 0.536 96 K N -1.770 118.161 120.400 -0.781 0.000 2.660 96 K HA 0.210 4.529 4.320 -0.000 0.000 0.285 96 K C -0.874 175.861 176.600 0.226 0.000 0.997 96 K CA -0.846 55.345 56.287 -0.159 0.000 0.861 96 K CB 1.563 33.989 32.500 -0.122 0.000 1.469 96 K HN -0.046 nan 8.250 nan 0.000 0.395 97 E N 1.276 121.634 120.200 0.263 0.000 2.459 97 E HA -0.070 4.280 4.350 -0.000 0.000 0.264 97 E C -0.760 175.957 176.600 0.196 0.000 1.055 97 E CA 0.602 57.177 56.400 0.292 0.000 0.957 97 E CB 0.651 30.470 29.700 0.198 0.000 0.952 97 E HN 0.396 nan 8.360 nan 0.000 0.448 98 Q N 2.209 122.117 119.800 0.180 0.000 2.456 98 Q HA 0.249 4.588 4.340 -0.000 0.000 0.283 98 Q C -1.003 174.957 176.000 -0.067 0.000 1.084 98 Q CA -0.792 54.978 55.803 -0.055 0.000 0.801 98 Q CB 1.915 30.464 28.738 -0.316 0.000 1.434 98 Q HN 0.804 nan 8.270 nan 0.000 0.419 99 D N 0.055 120.334 120.400 -0.203 0.000 2.525 99 D HA 0.151 4.791 4.640 -0.000 0.000 0.249 99 D C 0.737 176.785 176.300 -0.420 0.000 1.072 99 D CA -0.651 53.247 54.000 -0.169 0.000 1.067 99 D CB 1.413 42.163 40.800 -0.083 0.000 1.282 99 D HN 0.398 nan 8.370 nan 0.000 0.587 100 L N 1.232 122.308 121.223 -0.246 0.000 2.042 100 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 100 L C 1.683 178.393 176.870 -0.266 0.000 1.076 100 L CA 1.915 56.583 54.840 -0.286 0.000 0.749 100 L CB -1.179 40.838 42.059 -0.071 0.000 0.893 100 L HN 0.365 nan 8.230 nan 0.000 0.432 101 N N -0.541 118.054 118.700 -0.175 0.000 2.069 101 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 101 N C 1.870 177.274 175.510 -0.176 0.000 1.031 101 N CA 2.156 55.125 53.050 -0.136 0.000 0.852 101 N CB -0.855 37.581 38.487 -0.085 0.000 1.018 101 N HN 0.674 nan 8.380 nan 0.000 0.423 102 T N -1.629 112.791 114.554 -0.224 0.000 2.857 102 T HA 0.234 4.584 4.350 -0.000 0.000 0.266 102 T C 1.168 175.675 174.700 -0.322 0.000 1.048 102 T CA 0.617 62.586 62.100 -0.218 0.000 1.139 102 T CB -0.451 68.307 68.868 -0.182 0.000 0.874 102 T HN 0.234 nan 8.240 nan 0.000 0.455 106 N N 0.700 119.364 118.700 -0.059 0.000 2.203 106 N HA 0.096 4.836 4.740 -0.000 0.000 0.207 106 N C -0.591 174.925 175.510 0.010 0.000 1.130 106 N CA 0.718 53.769 53.050 0.001 0.000 0.861 106 N CB 1.352 39.863 38.487 0.040 0.000 1.005 106 N HN 0.166 nan 8.380 nan 0.000 0.507 107 S N 0.542 116.187 115.700 -0.091 0.000 3.436 107 S HA -0.141 4.329 4.470 -0.000 0.000 0.393 107 S C -0.240 174.132 174.600 -0.381 0.000 0.914 107 S CA -0.067 58.047 58.200 -0.143 0.000 1.317 107 S CB -1.158 61.999 63.200 -0.072 0.000 0.920 107 S HN 0.102 nan 8.310 nan 0.000 0.564 108 V N 5.116 124.652 119.914 -0.630 0.000 2.339 108 V HA 0.201 4.321 4.120 -0.000 0.000 0.261 108 V C 1.460 176.886 176.094 -1.113 0.000 1.058 108 V CA -0.668 60.748 62.300 -1.473 0.000 0.897 108 V CB 1.264 32.269 31.823 -1.364 0.000 1.052 108 V HN 0.596 nan 8.190 nan 0.000 0.480 109 N N 5.131 123.045 118.700 -1.309 0.000 2.036 109 N HA -0.184 4.556 4.740 -0.000 0.000 0.195 109 N C 1.841 177.222 175.510 -0.215 0.000 1.037 109 N CA 2.072 54.859 53.050 -0.438 0.000 0.855 109 N CB -0.196 38.176 38.487 -0.192 0.000 1.033 109 N HN 0.912 nan 8.380 nan 0.000 0.423 110 W N 0.299 121.389 121.300 -0.349 0.000 2.342 110 W HA -0.185 4.475 4.660 0.000 0.000 0.297 110 W C 1.915 178.389 176.519 -0.075 0.000 1.213 110 W CA 0.407 57.675 57.345 -0.128 0.000 1.251 110 W CB -1.405 27.979 29.460 -0.127 0.000 1.136 110 W HN 0.082 nan 8.180 nan 0.000 0.526 111 Y N 1.206 121.038 120.300 -0.781 0.000 2.181 111 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 111 Y C 2.237 177.799 175.900 -0.563 0.000 1.146 111 Y CA 2.325 59.928 58.100 -0.828 0.000 1.164 111 Y CB -1.081 36.560 38.460 -1.365 0.000 0.982 111 Y HN -0.187 nan 8.280 nan 0.000 0.515 112 F N 0.362 120.252 119.950 -0.100 0.000 2.367 112 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 112 F C 2.157 177.929 175.800 -0.046 0.000 1.094 112 F CA 1.169 59.095 58.000 -0.122 0.000 1.409 112 F CB -0.443 38.447 39.000 -0.184 0.000 1.064 112 F HN 0.047 nan 8.300 nan 0.000 0.528 113 E N 0.236 120.580 120.200 0.240 0.000 2.110 113 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 113 E C 2.249 178.940 176.600 0.151 0.000 0.988 113 E CA 0.904 57.476 56.400 0.286 0.000 0.804 113 E CB -0.152 29.718 29.700 0.282 0.000 0.745 113 E HN 0.345 nan 8.360 nan 0.000 0.458 114 R N 0.410 120.947 120.500 0.063 0.000 2.120 114 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 114 R C 2.369 178.637 176.300 -0.054 0.000 1.123 114 R CA 0.874 56.978 56.100 0.006 0.000 0.975 114 R CB -0.250 30.043 30.300 -0.012 0.000 0.866 114 R HN 0.275 nan 8.270 nan 0.000 0.446 115 I N -0.078 120.416 120.570 -0.126 0.000 2.202 115 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 115 I C 2.480 178.613 176.117 0.027 0.000 1.091 115 I CA 1.167 62.413 61.300 -0.091 0.000 1.368 115 I CB -0.503 37.421 38.000 -0.126 0.000 1.058 115 I HN 0.127 nan 8.210 nan 0.000 0.410 116 S N 0.446 116.194 115.700 0.080 0.000 2.423 116 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 116 S C 1.543 176.232 174.600 0.148 0.000 1.014 116 S CA 1.264 59.559 58.200 0.158 0.000 0.965 116 S CB -0.299 63.040 63.200 0.232 0.000 0.785 116 S HN 0.364 nan 8.310 nan 0.000 0.495 117 D N 1.011 121.479 120.400 0.114 0.000 2.218 117 D HA -0.086 4.554 4.640 -0.000 0.000 0.204 117 D C 1.781 178.141 176.300 0.099 0.000 0.976 117 D CA 0.946 55.004 54.000 0.096 0.000 0.853 117 D CB -0.260 40.588 40.800 0.080 0.000 0.939 117 D HN 0.536 nan 8.370 nan 0.000 0.481 118 Q N -0.166 119.682 119.800 0.081 0.000 2.451 118 Q HA 0.119 4.459 4.340 -0.000 0.000 0.206 118 Q C 0.515 176.559 176.000 0.074 0.000 0.947 118 Q CA 0.208 56.048 55.803 0.062 0.000 0.937 118 Q CB 0.583 29.336 28.738 0.026 0.000 1.025 118 Q HN 0.290 nan 8.270 nan 0.000 0.511 119 I N 2.923 123.575 120.570 0.136 0.000 2.428 119 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 119 I C -2.146 174.130 176.117 0.265 0.000 1.019 119 I CA -2.151 59.253 61.300 0.173 0.000 1.351 119 I CB 0.778 38.952 38.000 0.290 0.000 1.412 119 I HN -0.102 nan 8.210 nan 0.000 0.513 120 P HA 0.271 nan 4.420 nan 0.000 0.292 120 P C 0.139 177.466 177.300 0.044 0.000 1.283 120 P CA -0.779 62.404 63.100 0.138 0.000 0.835 120 P CB 1.778 33.516 31.700 0.064 0.000 1.017 121 K N 2.332 122.607 120.400 -0.209 0.000 2.144 121 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 121 K C 1.568 178.003 176.600 -0.275 0.000 1.047 121 K CA 2.166 58.113 56.287 -0.565 0.000 0.927 121 K CB -0.077 32.058 32.500 -0.608 0.000 0.716 121 K HN 0.501 nan 8.250 nan 0.000 0.454 122 N N -0.890 117.733 118.700 -0.129 0.000 2.333 122 N HA -0.180 4.560 4.740 -0.000 0.000 0.178 122 N C 1.865 177.336 175.510 -0.065 0.000 1.018 122 N CA 0.954 53.947 53.050 -0.095 0.000 0.882 122 N CB -0.531 37.921 38.487 -0.059 0.000 0.984 122 N HN 0.291 nan 8.380 nan 0.000 0.434 123 Y N 2.734 122.956 120.300 -0.129 0.000 2.181 123 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 123 Y C 2.339 178.102 175.900 -0.228 0.000 1.146 123 Y CA 1.854 59.867 58.100 -0.145 0.000 1.164 123 Y CB -0.473 37.923 38.460 -0.106 0.000 0.982 123 Y HN -0.046 nan 8.280 nan 0.000 0.515 124 T N 0.608 115.092 114.554 -0.116 0.000 2.737 124 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 124 T C 2.114 176.666 174.700 -0.247 0.000 1.038 124 T CA 1.388 63.350 62.100 -0.230 0.000 1.144 124 T CB -0.744 68.164 68.868 0.067 0.000 0.866 124 T HN 0.487 nan 8.240 nan 0.000 0.434 125 A N 1.396 124.093 122.820 -0.205 0.000 1.898 125 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 125 A C 2.555 180.039 177.584 -0.166 0.000 1.181 125 A CA 2.031 53.969 52.037 -0.165 0.000 0.620 125 A CB -1.341 17.563 19.000 -0.160 0.000 0.819 125 A HN 0.453 nan 8.150 nan 0.000 0.442 126 T N 0.298 114.725 114.554 -0.211 0.000 2.665 126 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 126 T C 2.080 176.638 174.700 -0.236 0.000 1.035 126 T CA 1.744 63.712 62.100 -0.220 0.000 1.151 126 T CB -0.287 68.431 68.868 -0.249 0.000 0.862 126 T HN 0.508 nan 8.240 nan 0.000 0.438 127 Q N 0.299 119.888 119.800 -0.351 0.000 2.119 127 Q HA 0.057 4.396 4.340 -0.000 0.000 0.201 127 Q C 2.288 178.280 176.000 -0.014 0.000 0.972 127 Q CA 0.865 56.542 55.803 -0.210 0.000 0.847 127 Q CB -0.554 27.968 28.738 -0.361 0.000 0.903 127 Q HN 0.381 nan 8.270 nan 0.000 0.433 128 L N 1.222 122.423 121.223 -0.037 0.000 2.362 128 L HA -0.111 4.229 4.340 -0.000 0.000 0.219 128 L C 2.238 179.134 176.870 0.044 0.000 1.134 128 L CA 1.472 56.344 54.840 0.053 0.000 0.807 128 L CB -0.618 41.471 42.059 0.051 0.000 0.927 128 L HN 0.226 nan 8.230 nan 0.000 0.447 129 K N -0.935 119.459 120.400 -0.010 0.000 2.128 129 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 129 K C 1.837 178.436 176.600 -0.001 0.000 1.050 129 K CA 0.560 56.841 56.287 -0.011 0.000 0.966 129 K CB -0.047 32.429 32.500 -0.040 0.000 0.759 129 K HN 0.260 nan 8.250 nan 0.000 0.454 130 Q N 0.598 120.389 119.800 -0.014 0.000 2.152 130 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 130 Q C 2.060 178.104 176.000 0.073 0.000 0.985 130 Q CA 1.475 57.284 55.803 0.010 0.000 0.863 130 Q CB -0.075 28.654 28.738 -0.015 0.000 0.904 130 Q HN 0.406 nan 8.270 nan 0.000 0.422 131 L N -0.066 121.223 121.223 0.110 0.000 2.477 131 L HA 0.038 4.378 4.340 -0.000 0.000 0.220 131 L C -0.133 176.794 176.870 0.094 0.000 1.106 131 L CA -0.120 54.811 54.840 0.151 0.000 0.851 131 L CB 0.104 42.295 42.059 0.221 0.000 0.994 131 L HN 0.194 nan 8.230 nan 0.000 0.462 132 N N -0.633 118.108 118.700 0.068 0.000 2.783 132 N HA -0.276 4.464 4.740 -0.000 0.000 0.247 132 N C -0.406 175.102 175.510 -0.003 0.000 1.089 132 N CA 0.651 53.719 53.050 0.029 0.000 0.690 132 N CB -2.043 36.450 38.487 0.010 0.000 0.991 132 N HN 0.330 nan 8.380 nan 0.000 0.552 133 Y N 1.204 121.462 120.300 -0.070 0.000 2.594 133 Y HA 0.361 4.911 4.550 -0.000 0.000 0.344 133 Y C 1.644 177.487 175.900 -0.095 0.000 1.185 133 Y CA 0.889 58.916 58.100 -0.121 0.000 1.565 133 Y CB -0.395 37.975 38.460 -0.149 0.000 1.415 133 Y HN 0.471 nan 8.280 nan 0.000 0.488 134 G N 3.962 112.582 108.800 -0.300 0.000 2.627 134 G HA2 -0.500 3.460 3.960 -0.000 0.000 0.312 134 G HA3 -0.500 3.460 3.960 -0.000 0.000 0.312 134 G C 1.206 176.085 174.900 -0.034 0.000 1.299 134 G CA 0.754 45.730 45.100 -0.205 0.000 0.989 134 G HN 0.742 nan 8.290 nan 0.000 0.547 135 N N 0.776 119.475 118.700 -0.002 0.000 2.171 135 N HA -0.281 4.459 4.740 -0.000 0.000 0.200 135 N C 1.115 176.653 175.510 0.046 0.000 0.991 135 N CA 2.128 55.197 53.050 0.033 0.000 0.906 135 N CB -0.284 38.235 38.487 0.054 0.000 1.060 135 N HN 0.740 nan 8.380 nan 0.000 0.510 136 K N -1.146 119.306 120.400 0.087 0.000 3.130 136 K HA -0.232 4.088 4.320 -0.000 0.000 0.282 136 K C -0.671 175.943 176.600 0.023 0.000 1.145 136 K CA 0.418 56.744 56.287 0.065 0.000 0.831 136 K CB -2.137 30.383 32.500 0.034 0.000 1.226 136 K HN 0.476 nan 8.250 nan 0.000 0.478 137 N N 1.069 119.793 118.700 0.040 0.000 2.500 137 N HA 0.213 4.952 4.740 -0.000 0.000 0.236 137 N C 0.745 176.266 175.510 0.018 0.000 1.022 137 N CA -0.311 52.751 53.050 0.020 0.000 0.935 137 N CB 0.448 38.956 38.487 0.035 0.000 1.147 137 N HN 0.140 nan 8.380 nan 0.000 0.512 138 L N 2.961 124.151 121.223 -0.055 0.000 2.599 138 L HA 0.223 4.563 4.340 -0.000 0.000 0.230 138 L C 1.696 178.558 176.870 -0.013 0.000 1.141 138 L CA 0.073 54.831 54.840 -0.137 0.000 0.877 138 L CB -0.957 40.941 42.059 -0.267 0.000 1.009 138 L HN 0.786 nan 8.230 nan 0.000 0.447 139 G N 1.221 110.033 108.800 0.021 0.000 2.627 139 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.312 139 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.312 139 G C 1.003 175.940 174.900 0.061 0.000 1.299 139 G CA 0.790 45.920 45.100 0.050 0.000 0.989 139 G HN 0.440 nan 8.290 nan 0.000 0.547 140 S N -1.666 114.088 115.700 0.091 0.000 2.489 140 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 140 S C 1.118 175.847 174.600 0.216 0.000 0.995 140 S CA 1.494 59.761 58.200 0.111 0.000 0.934 140 S CB -0.001 63.250 63.200 0.085 0.000 0.771 140 S HN 2.231 nan 8.310 nan 0.000 0.522 141 Y N 0.879 121.201 120.300 0.037 0.000 3.457 141 Y HA -0.216 4.333 4.550 -0.000 0.000 0.215 141 Y C 0.570 176.589 175.900 0.198 0.000 1.435 141 Y CA 0.218 58.357 58.100 0.065 0.000 1.569 141 Y CB -1.915 36.529 38.460 -0.027 0.000 1.518 141 Y HN 0.211 nan 8.280 nan 0.000 0.580 142 K N -0.305 120.171 120.400 0.127 0.000 3.860 142 K HA 0.450 4.770 4.320 -0.000 0.000 0.165 142 K C 0.722 177.259 176.600 -0.105 0.000 1.146 142 K CA 0.668 56.959 56.287 0.007 0.000 1.673 142 K CB -0.159 32.340 32.500 -0.002 0.000 2.306 142 K HN 0.063 nan 8.250 nan 0.000 0.504 143 S N 1.311 116.827 115.700 -0.307 0.000 3.812 143 S HA 0.102 4.572 4.470 -0.000 0.000 0.195 143 S C 0.594 174.686 174.600 -0.847 0.000 1.460 143 S CA -0.346 57.313 58.200 -0.902 0.000 1.052 143 S CB -0.846 61.930 63.200 -0.707 0.000 1.385 143 S HN 0.403 nan 8.310 nan 0.000 0.490 144 Y N 0.113 120.146 120.300 -0.445 0.000 2.333 144 Y HA 0.034 4.584 4.550 -0.000 0.000 0.290 144 Y C 0.803 176.634 175.900 -0.115 0.000 1.144 144 Y CA -0.286 57.727 58.100 -0.146 0.000 1.228 144 Y CB -0.870 37.628 38.460 0.063 0.000 0.985 144 Y HN 0.643 nan 8.280 nan 0.000 0.542 148 D N -0.606 119.822 120.400 0.047 0.000 3.808 148 D HA 0.221 4.861 4.640 -0.000 0.000 0.179 148 D C 1.400 177.742 176.300 0.071 0.000 1.365 148 D CA 1.057 55.082 54.000 0.042 0.000 1.305 148 D CB 0.123 40.926 40.800 0.006 0.000 1.303 148 D HN -0.060 nan 8.370 nan 0.000 0.438 149 S N -0.161 115.591 115.700 0.087 0.000 2.421 149 S HA 0.121 4.591 4.470 -0.000 0.000 0.224 149 S C 0.951 175.613 174.600 0.103 0.000 1.035 149 S CA -0.038 58.214 58.200 0.086 0.000 0.953 149 S CB -0.039 63.212 63.200 0.085 0.000 0.810 149 S HN 0.280 nan 8.310 nan 0.000 0.497 150 L N 2.896 124.207 121.223 0.147 0.000 2.410 150 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 150 L C -0.451 176.506 176.870 0.145 0.000 1.144 150 L CA 0.500 55.434 54.840 0.158 0.000 0.863 150 L CB 0.168 42.348 42.059 0.201 0.000 1.140 150 L HN 0.197 nan 8.230 nan 0.000 0.463 151 K N 5.929 126.401 120.400 0.120 0.000 2.469 151 K HA 0.643 4.963 4.320 -0.000 0.000 0.254 151 K C -1.461 175.147 176.600 0.013 0.000 0.939 151 K CA -0.778 55.566 56.287 0.095 0.000 0.812 151 K CB 2.752 35.279 32.500 0.045 0.000 1.301 151 K HN 0.588 nan 8.250 nan 0.000 0.433 152 I N 0.683 121.249 120.570 -0.007 0.000 2.913 152 I HA 0.248 4.418 4.170 -0.000 0.000 0.302 152 I C -0.884 175.225 176.117 -0.012 0.000 1.246 152 I CA -0.427 60.762 61.300 -0.184 0.000 1.010 152 I CB 2.339 40.031 38.000 -0.514 0.000 1.259 152 I HN 0.824 nan 8.210 nan 0.000 0.434 153 S N 3.797 119.442 115.700 -0.091 0.000 2.646 153 S HA 0.292 4.762 4.470 -0.000 0.000 0.276 153 S C 0.634 175.316 174.600 0.137 0.000 1.222 153 S CA -0.456 57.784 58.200 0.066 0.000 1.014 153 S CB 1.520 64.726 63.200 0.010 0.000 0.991 153 S HN 0.762 nan 8.310 nan 0.000 0.533 154 N N 0.378 119.258 118.700 0.301 0.000 2.094 154 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 154 N C 1.511 177.131 175.510 0.184 0.000 1.023 154 N CA 1.730 55.004 53.050 0.374 0.000 0.857 154 N CB -0.796 37.911 38.487 0.368 0.000 1.013 154 N HN 0.698 nan 8.380 nan 0.000 0.426 155 L N 1.128 122.419 121.223 0.113 0.000 2.046 155 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 155 L C 1.782 178.603 176.870 -0.082 0.000 1.077 155 L CA 1.748 56.627 54.840 0.064 0.000 0.747 155 L CB -0.674 41.448 42.059 0.105 0.000 0.896 155 L HN 0.216 nan 8.230 nan 0.000 0.432 156 E N -0.946 119.073 120.200 -0.302 0.000 2.110 156 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 156 E C 2.127 178.564 176.600 -0.272 0.000 0.988 156 E CA 1.055 57.175 56.400 -0.467 0.000 0.804 156 E CB -0.162 29.101 29.700 -0.729 0.000 0.745 156 E HN 0.594 nan 8.360 nan 0.000 0.458 157 Q N 0.374 120.053 119.800 -0.202 0.000 2.077 157 Q HA -0.184 4.155 4.340 -0.000 0.000 0.206 157 Q C 2.462 178.468 176.000 0.010 0.000 0.989 157 Q CA 1.363 57.072 55.803 -0.156 0.000 0.853 157 Q CB -0.408 28.229 28.738 -0.168 0.000 0.907 157 Q HN 0.246 nan 8.270 nan 0.000 0.418 158 V N 1.073 121.022 119.914 0.059 0.000 2.307 158 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 158 V C 2.313 178.414 176.094 0.011 0.000 1.045 158 V CA 1.243 63.617 62.300 0.124 0.000 1.024 158 V CB -0.468 31.482 31.823 0.212 0.000 0.651 158 V HN 0.222 nan 8.190 nan 0.000 0.449 159 I N 0.105 120.661 120.570 -0.023 0.000 2.163 159 I HA -0.137 4.033 4.170 -0.000 0.000 0.240 159 I C 2.455 178.510 176.117 -0.103 0.000 1.081 159 I CA 1.328 62.576 61.300 -0.086 0.000 1.353 159 I CB -1.539 36.409 38.000 -0.086 0.000 1.054 159 I HN 0.122 nan 8.210 nan 0.000 0.407 160 V N 0.640 120.511 119.914 -0.071 0.000 2.407 160 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 160 V C 2.421 178.613 176.094 0.164 0.000 1.055 160 V CA 1.688 63.994 62.300 0.010 0.000 1.049 160 V CB -0.851 30.939 31.823 -0.054 0.000 0.662 160 V HN 0.323 nan 8.190 nan 0.000 0.455 161 F N 1.313 121.236 119.950 -0.045 0.000 2.113 161 F HA -0.204 4.323 4.527 0.000 0.000 0.297 161 F C 2.663 178.292 175.800 -0.286 0.000 1.103 161 F CA 1.925 59.890 58.000 -0.059 0.000 1.248 161 F CB 0.007 38.992 39.000 -0.024 0.000 0.999 161 F HN 0.073 nan 8.300 nan 0.000 0.475 162 K N 0.897 120.943 120.400 -0.590 0.000 2.097 162 K HA -0.164 4.155 4.320 -0.000 0.000 0.206 162 K C 0.756 176.973 176.600 -0.637 0.000 1.049 162 K CA 0.875 56.370 56.287 -1.320 0.000 0.933 162 K CB -0.407 31.258 32.500 -1.391 0.000 0.717 162 K HN 0.269 nan 8.250 nan 0.000 0.442 167 Q N 1.666 121.439 119.800 -0.046 0.000 2.421 167 Q HA 0.163 4.503 4.340 -0.000 0.000 0.255 167 Q C -0.276 175.736 176.000 0.019 0.000 1.013 167 Q CA 0.191 55.988 55.803 -0.009 0.000 0.895 167 Q CB 0.420 29.154 28.738 -0.007 0.000 1.271 167 Q HN -0.070 nan 8.270 nan 0.000 0.460 168 N N 3.145 121.859 118.700 0.023 0.000 2.602 168 N HA 0.093 4.833 4.740 -0.000 0.000 0.238 168 N C -0.959 174.578 175.510 0.046 0.000 1.084 168 N CA -0.063 53.006 53.050 0.032 0.000 0.952 168 N CB 0.090 38.589 38.487 0.021 0.000 1.244 168 N HN 0.580 nan 8.380 nan 0.000 0.512 169 N N 0.138 118.880 118.700 0.071 0.000 3.427 169 N HA 0.117 4.857 4.740 -0.000 0.000 0.364 169 N C 0.260 175.821 175.510 0.085 0.000 1.538 169 N CA -0.433 52.672 53.050 0.091 0.000 0.662 169 N CB 0.429 38.999 38.487 0.138 0.000 1.881 169 N HN 0.473 nan 8.380 nan 0.000 0.634 170 H N -1.293 117.710 119.070 -0.112 0.000 2.519 170 H HA 0.421 4.976 4.556 -0.000 0.000 0.289 170 H C -0.980 174.152 175.328 -0.327 0.000 1.040 170 H CA -0.571 55.352 56.048 -0.209 0.000 1.165 170 H CB -0.346 29.262 29.762 -0.255 0.000 1.462 170 H HN 0.141 nan 8.280 nan 0.000 0.555 171 F N 1.518 121.341 119.950 -0.211 0.000 2.458 171 F HA 0.330 4.857 4.527 -0.000 0.000 0.330 171 F C 0.684 176.429 175.800 -0.091 0.000 1.082 171 F CA -1.037 56.840 58.000 -0.204 0.000 0.995 171 F CB 1.588 40.498 39.000 -0.151 0.000 1.170 171 F HN 0.231 nan 8.300 nan 0.000 0.478 172 S N 1.320 117.090 115.700 0.117 0.000 2.614 172 S HA 0.255 4.725 4.470 -0.000 0.000 0.265 172 S C 0.735 175.363 174.600 0.047 0.000 1.303 172 S CA -0.727 57.509 58.200 0.060 0.000 1.000 172 S CB 1.175 64.399 63.200 0.041 0.000 0.935 172 S HN 0.611 nan 8.310 nan 0.000 0.551 173 K N 1.049 121.465 120.400 0.027 0.000 2.217 173 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 173 K C 1.778 178.381 176.600 0.005 0.000 1.051 173 K CA 0.932 57.225 56.287 0.011 0.000 0.952 173 K CB -0.253 32.252 32.500 0.008 0.000 0.736 173 K HN 0.465 nan 8.250 nan 0.000 0.453 174 K N 1.041 121.447 120.400 0.010 0.000 1.984 174 K HA -0.014 4.306 4.320 -0.000 0.000 0.209 174 K C 2.169 178.765 176.600 -0.006 0.000 1.046 174 K CA 1.537 57.827 56.287 0.005 0.000 0.934 174 K CB -0.665 31.842 32.500 0.011 0.000 0.717 174 K HN 0.163 nan 8.250 nan 0.000 0.438 175 A N 1.372 124.186 122.820 -0.011 0.000 1.892 175 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 175 A C 1.946 179.496 177.584 -0.056 0.000 1.188 175 A CA 2.115 54.131 52.037 -0.035 0.000 0.631 175 A CB -0.528 18.458 19.000 -0.022 0.000 0.822 175 A HN 0.266 nan 8.150 nan 0.000 0.447 176 K N -0.367 120.004 120.400 -0.049 0.000 2.103 176 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 176 K C 1.776 178.348 176.600 -0.046 0.000 1.048 176 K CA 1.544 57.788 56.287 -0.071 0.000 0.930 176 K CB -0.260 32.203 32.500 -0.062 0.000 0.716 176 K HN 0.589 nan 8.250 nan 0.000 0.444 177 N N 0.436 119.122 118.700 -0.023 0.000 2.300 177 N HA -0.138 4.601 4.740 -0.000 0.000 0.179 177 N C 1.915 177.433 175.510 0.014 0.000 1.016 177 N CA 0.450 53.500 53.050 0.000 0.000 0.876 177 N CB 0.136 38.626 38.487 0.005 0.000 0.979 177 N HN 0.276 nan 8.380 nan 0.000 0.432 178 Q N 1.061 120.859 119.800 -0.004 0.000 2.046 178 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 178 Q C 2.220 178.214 176.000 -0.010 0.000 0.975 178 Q CA 0.969 56.769 55.803 -0.005 0.000 0.836 178 Q CB 0.024 28.752 28.738 -0.017 0.000 0.896 178 Q HN 0.197 nan 8.270 nan 0.000 0.428 179 L N 0.427 121.628 121.223 -0.038 0.000 1.989 179 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 179 L C 2.224 179.107 176.870 0.021 0.000 1.071 179 L CA 2.181 56.990 54.840 -0.052 0.000 0.749 179 L CB -1.034 40.949 42.059 -0.127 0.000 0.890 179 L HN 0.116 nan 8.230 nan 0.000 0.431 180 S N -0.343 115.390 115.700 0.056 0.000 2.378 180 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 180 S C 1.935 176.695 174.600 0.267 0.000 1.052 180 S CA 1.866 60.163 58.200 0.161 0.000 1.084 180 S CB -0.612 62.647 63.200 0.097 0.000 0.950 180 S HN 0.688 nan 8.310 nan 0.000 0.440 181 S N 1.406 117.205 115.700 0.166 0.000 2.400 181 S HA -0.130 4.340 4.470 -0.000 0.000 0.232 181 S C 2.194 176.828 174.600 0.057 0.000 1.025 181 S CA 1.285 59.555 58.200 0.116 0.000 0.993 181 S CB -0.488 62.746 63.200 0.057 0.000 0.808 181 S HN 0.778 nan 8.310 nan 0.000 0.478 182 S N 1.568 117.290 115.700 0.038 0.000 2.453 182 S HA 0.110 4.580 4.470 -0.000 0.000 0.231 182 S C 1.552 176.156 174.600 0.005 0.000 1.005 182 S CA 0.459 58.657 58.200 -0.004 0.000 0.949 182 S CB -0.503 62.682 63.200 -0.024 0.000 0.774 182 S HN 0.490 nan 8.310 nan 0.000 0.510 183 L N 0.652 121.918 121.223 0.072 0.000 2.558 183 L HA 0.375 4.715 4.340 -0.000 0.000 0.225 183 L C 0.641 177.538 176.870 0.046 0.000 1.128 183 L CA -0.324 54.569 54.840 0.087 0.000 0.868 183 L CB -0.342 41.814 42.059 0.161 0.000 1.006 183 L HN 0.288 nan 8.230 nan 0.000 0.454 184 L N 0.574 121.764 121.223 -0.054 0.000 2.513 184 L HA 0.022 4.361 4.340 -0.000 0.000 0.272 184 L C 0.630 177.376 176.870 -0.206 0.000 1.187 184 L CA 1.025 55.633 54.840 -0.387 0.000 0.895 184 L CB 0.522 42.355 42.059 -0.378 0.000 1.147 184 L HN 0.016 nan 8.230 nan 0.000 0.483 185 I N 2.775 123.229 120.570 -0.194 0.000 3.673 185 I HA 0.176 4.346 4.170 -0.000 0.000 0.281 185 I C 0.279 176.362 176.117 -0.056 0.000 1.182 185 I CA -0.020 61.246 61.300 -0.056 0.000 1.391 185 I CB 0.118 38.162 38.000 0.074 0.000 1.383 185 I HN 0.491 nan 8.210 nan 0.000 0.456 186 K N 1.749 122.114 120.400 -0.058 0.000 2.464 186 K HA 0.565 4.884 4.320 -0.000 0.000 0.253 186 K C -0.935 175.608 176.600 -0.096 0.000 0.933 186 K CA -0.726 55.547 56.287 -0.025 0.000 0.801 186 K CB 3.099 35.676 32.500 0.128 0.000 1.271 186 K HN -0.144 nan 8.250 nan 0.000 0.430 187 K N 2.275 122.572 120.400 -0.171 0.000 2.523 187 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 187 K C -1.553 174.861 176.600 -0.310 0.000 0.932 187 K CA -0.514 55.627 56.287 -0.243 0.000 0.812 187 K CB 1.363 33.756 32.500 -0.178 0.000 1.326 187 K HN 0.834 nan 8.250 nan 0.000 0.433 188 N N 0.652 119.096 118.700 -0.426 0.000 3.439 188 N HA 0.075 4.815 4.740 -0.000 0.000 0.313 188 N C 0.419 175.777 175.510 -0.254 0.000 1.598 188 N CA -0.526 52.325 53.050 -0.332 0.000 0.830 188 N CB 0.279 38.540 38.487 -0.377 0.000 1.849 188 N HN 0.566 nan 8.380 nan 0.000 0.598 189 E N 0.683 120.778 120.200 -0.174 0.000 2.106 189 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 189 E C 0.701 177.258 176.600 -0.072 0.000 0.984 189 E CA 1.296 57.637 56.400 -0.099 0.000 0.806 189 E CB -0.316 29.346 29.700 -0.064 0.000 0.750 189 E HN 0.663 nan 8.360 nan 0.000 0.458 190 K N 0.110 120.462 120.400 -0.081 0.000 2.057 190 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 190 K C 0.675 177.355 176.600 0.133 0.000 1.049 190 K CA 1.582 57.898 56.287 0.048 0.000 0.931 190 K CB -0.221 32.370 32.500 0.152 0.000 0.714 190 K HN 0.364 nan 8.250 nan 0.000 0.440 191 Y N -1.817 118.492 120.300 0.014 0.000 2.677 191 Y HA 0.418 4.968 4.550 -0.000 0.000 0.334 191 Y C -1.884 174.018 175.900 0.004 0.000 1.196 191 Y CA -1.365 56.749 58.100 0.024 0.000 1.059 191 Y CB 1.219 39.704 38.460 0.043 0.000 1.315 191 Y HN -0.221 nan 8.280 nan 0.000 0.455 192 E N 2.285 122.654 120.200 0.283 0.000 2.185 192 E HA 0.415 4.764 4.350 -0.000 0.000 0.261 192 E C -1.894 174.830 176.600 0.207 0.000 0.879 192 E CA -0.936 55.547 56.400 0.138 0.000 0.756 192 E CB 2.674 32.450 29.700 0.127 0.000 1.152 192 E HN 0.616 nan 8.360 nan 0.000 0.416 193 L N 4.132 125.437 121.223 0.137 0.000 2.282 193 L HA 0.403 4.743 4.340 -0.000 0.000 0.288 193 L C -1.663 175.129 176.870 -0.129 0.000 1.033 193 L CA -0.300 54.618 54.840 0.129 0.000 0.807 193 L CB 0.307 42.499 42.059 0.222 0.000 1.209 193 L HN 0.394 nan 8.230 nan 0.000 0.423 194 Y N 3.821 124.010 120.300 -0.185 0.000 2.429 194 Y HA 0.860 5.410 4.550 -0.000 0.000 0.342 194 Y C 0.740 176.490 175.900 -0.251 0.000 1.004 194 Y CA -0.313 57.587 58.100 -0.334 0.000 1.075 194 Y CB 2.293 40.197 38.460 -0.928 0.000 1.214 194 Y HN 0.784 nan 8.280 nan 0.000 0.455 195 G N 1.597 110.385 108.800 -0.020 0.000 2.430 195 G HA2 0.523 4.483 3.960 -0.000 0.000 0.300 195 G HA3 0.523 4.483 3.960 -0.000 0.000 0.300 195 G C -2.336 172.486 174.900 -0.129 0.000 1.330 195 G CA -0.996 43.925 45.100 -0.299 0.000 0.813 195 G HN 0.379 nan 8.290 nan 0.000 0.487 196 K N 0.206 120.448 120.400 -0.264 0.000 2.535 196 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 196 K C 0.060 176.740 176.600 0.133 0.000 0.942 196 K CA -0.233 56.022 56.287 -0.054 0.000 0.798 196 K CB 1.526 33.898 32.500 -0.214 0.000 1.267 196 K HN 0.948 nan 8.250 nan 0.000 0.434 197 T N -0.270 114.445 114.554 0.269 0.000 2.902 197 T HA 0.810 5.160 4.350 -0.000 0.000 0.280 197 T C 0.290 175.120 174.700 0.216 0.000 0.992 197 T CA -0.712 61.587 62.100 0.332 0.000 1.015 197 T CB 1.574 70.607 68.868 0.276 0.000 1.044 197 T HN 0.602 nan 8.240 nan 0.000 0.520 198 G N 0.613 109.605 108.800 0.321 0.000 2.733 198 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 198 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 198 G C -0.977 174.133 174.900 0.350 0.000 1.473 198 G CA -0.730 44.580 45.100 0.351 0.000 1.123 198 G HN 0.816 nan 8.290 nan 0.000 0.544 199 T N 1.080 115.779 114.554 0.242 0.000 2.812 199 T HA 0.712 5.062 4.350 -0.000 0.000 0.282 199 T C 0.429 175.198 174.700 0.115 0.000 0.990 199 T CA -0.365 61.835 62.100 0.166 0.000 0.960 199 T CB 1.937 70.885 68.868 0.133 0.000 0.948 199 T HN 0.782 nan 8.240 nan 0.000 0.438 200 G N 2.398 111.244 108.800 0.077 0.000 2.400 200 G HA2 0.672 4.632 3.960 -0.000 0.000 0.333 200 G HA3 0.672 4.632 3.960 -0.000 0.000 0.333 200 G C -0.645 174.216 174.900 -0.065 0.000 1.143 200 G CA -0.700 44.433 45.100 0.055 0.000 0.914 200 G HN 0.724 nan 8.290 nan 0.000 0.480 201 I N 0.036 120.570 120.570 -0.060 0.000 2.499 201 I HA 0.705 4.875 4.170 -0.000 0.000 0.288 201 I C -1.161 174.960 176.117 0.006 0.000 1.048 201 I CA -1.851 59.400 61.300 -0.081 0.000 1.062 201 I CB 1.082 38.972 38.000 -0.183 0.000 1.238 201 I HN 0.189 nan 8.210 nan 0.000 0.426 202 V N 6.393 126.329 119.914 0.036 0.000 2.604 202 V HA 0.468 4.588 4.120 -0.000 0.000 0.305 202 V C 0.424 176.550 176.094 0.054 0.000 1.043 202 V CA -0.701 61.629 62.300 0.049 0.000 0.888 202 V CB 1.507 33.368 31.823 0.064 0.000 0.995 202 V HN 0.842 nan 8.190 nan 0.000 0.429 203 N N 3.520 122.248 118.700 0.048 0.000 2.686 203 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 203 N C 1.240 176.784 175.510 0.057 0.000 1.082 203 N CA 1.634 54.714 53.050 0.049 0.000 0.725 203 N CB -1.056 37.459 38.487 0.048 0.000 1.009 203 N HN 1.566 nan 8.380 nan 0.000 0.545 204 G N -1.523 107.313 108.800 0.060 0.000 2.284 204 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.247 204 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.247 204 G C 0.132 175.116 174.900 0.140 0.000 1.012 204 G CA 0.802 45.950 45.100 0.080 0.000 0.618 204 G HN 0.517 nan 8.290 nan 0.000 0.521 205 K N 0.165 120.649 120.400 0.139 0.000 2.154 205 K HA 0.510 4.830 4.320 -0.000 0.000 0.264 205 K C -0.127 176.632 176.600 0.266 0.000 1.008 205 K CA -0.576 55.838 56.287 0.212 0.000 0.937 205 K CB 0.734 33.312 32.500 0.130 0.000 1.002 205 K HN 0.308 nan 8.250 nan 0.000 0.469 206 Y N 1.531 121.846 120.300 0.024 0.000 2.336 206 Y HA -0.000 4.550 4.550 -0.000 0.000 0.331 206 Y C 1.408 177.310 175.900 0.004 0.000 1.211 206 Y CA -0.024 58.090 58.100 0.023 0.000 1.346 206 Y CB 0.654 39.123 38.460 0.015 0.000 1.271 206 Y HN 0.744 nan 8.280 nan 0.000 0.538 207 N N 0.401 119.174 118.700 0.121 0.000 1.997 207 N HA 0.007 4.747 4.740 -0.000 0.000 0.225 207 N C -1.064 174.412 175.510 -0.057 0.000 1.383 207 N CA -0.072 53.003 53.050 0.041 0.000 0.770 207 N CB 0.444 38.967 38.487 0.061 0.000 1.178 207 N HN 0.501 nan 8.380 nan 0.000 0.515 208 N N 0.640 119.295 118.700 -0.075 0.000 2.827 208 N HA 0.277 5.017 4.740 -0.000 0.000 0.240 208 N C -1.382 174.012 175.510 -0.193 0.000 1.352 208 N CA -0.080 52.865 53.050 -0.175 0.000 0.760 208 N CB 1.217 39.730 38.487 0.043 0.000 1.426 208 N HN 0.320 nan 8.380 nan 0.000 0.561 209 G N 1.011 109.585 108.800 -0.376 0.000 2.416 209 G HA2 0.640 4.600 3.960 -0.000 0.000 0.324 209 G HA3 0.640 4.600 3.960 -0.000 0.000 0.324 209 G C -1.201 173.591 174.900 -0.181 0.000 1.194 209 G CA -0.408 44.599 45.100 -0.154 0.000 0.922 209 G HN 0.297 nan 8.290 nan 0.000 0.467 210 W N 0.728 122.129 121.300 0.168 0.000 3.033 210 W HA 0.655 5.314 4.660 -0.000 0.000 0.336 210 W C -1.394 175.309 176.519 0.307 0.000 1.173 210 W CA -0.935 56.555 57.345 0.242 0.000 1.185 210 W CB 2.809 32.397 29.460 0.213 0.000 1.425 210 W HN 0.413 nan 8.180 nan 0.000 0.536 211 F N 3.834 124.050 119.950 0.442 0.000 2.730 211 F HA 0.580 5.107 4.527 -0.000 0.000 0.335 211 F C -1.491 174.428 175.800 0.198 0.000 1.212 211 F CA -1.334 56.833 58.000 0.278 0.000 1.016 211 F CB 0.692 39.859 39.000 0.280 0.000 1.290 211 F HN 0.130 nan 8.300 nan 0.000 0.495 212 V N 5.125 124.797 119.914 -0.405 0.000 2.604 212 V HA 1.090 5.210 4.120 -0.000 0.000 0.305 212 V C -0.525 175.089 176.094 -0.801 0.000 1.043 212 V CA 0.416 62.407 62.300 -0.514 0.000 0.888 212 V CB 1.102 32.761 31.823 -0.274 0.000 0.995 212 V HN 1.279 nan 8.190 nan 0.000 0.429 213 G N 3.990 112.212 108.800 -0.964 0.000 2.428 213 G HA2 0.605 4.565 3.960 -0.000 0.000 0.305 213 G HA3 0.605 4.565 3.960 -0.000 0.000 0.305 213 G C -1.681 172.958 174.900 -0.434 0.000 1.260 213 G CA -0.052 44.689 45.100 -0.598 0.000 0.853 213 G HN 1.925 nan 8.290 nan 0.000 0.480 214 Y N -2.114 118.093 120.300 -0.155 0.000 2.615 214 Y HA 0.816 5.365 4.550 -0.000 0.000 0.341 214 Y C -0.999 175.073 175.900 0.286 0.000 1.089 214 Y CA -1.770 56.306 58.100 -0.041 0.000 1.049 214 Y CB 1.987 39.942 38.460 -0.842 0.000 1.296 214 Y HN 1.106 nan 8.280 nan 0.000 0.470 215 V N 3.885 124.010 119.914 0.352 0.000 2.488 215 V HA 0.555 4.675 4.120 -0.000 0.000 0.293 215 V C -1.260 174.968 176.094 0.222 0.000 1.027 215 V CA -0.785 61.687 62.300 0.286 0.000 0.862 215 V CB 0.657 32.598 31.823 0.197 0.000 1.008 215 V HN 0.796 nan 8.190 nan 0.000 0.428 216 I N 7.106 127.816 120.570 0.233 0.000 2.416 216 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 216 I C 0.992 177.192 176.117 0.138 0.000 1.051 216 I CA 0.314 61.693 61.300 0.132 0.000 1.375 216 I CB 1.597 39.689 38.000 0.153 0.000 1.407 216 I HN 0.832 nan 8.210 nan 0.000 0.516 217 T N 0.844 115.430 114.554 0.054 0.000 2.841 217 T HA 0.325 4.674 4.350 -0.000 0.000 0.276 217 T C 0.810 175.514 174.700 0.007 0.000 1.003 217 T CA -0.847 61.306 62.100 0.089 0.000 0.995 217 T CB 1.027 69.981 68.868 0.143 0.000 1.260 217 T HN 0.391 nan 8.240 nan 0.000 0.581 218 N N -0.066 118.619 118.700 -0.024 0.000 2.309 218 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 218 N C 1.444 176.794 175.510 -0.266 0.000 1.018 218 N CA 1.105 54.057 53.050 -0.162 0.000 0.876 218 N CB -0.502 37.847 38.487 -0.230 0.000 0.972 218 N HN 0.677 nan 8.380 nan 0.000 0.434 219 H N -1.526 117.526 119.070 -0.029 0.000 2.486 219 H HA 0.245 4.801 4.556 -0.000 0.000 0.287 219 H C 0.044 175.296 175.328 -0.126 0.000 1.010 219 H CA 0.490 56.508 56.048 -0.049 0.000 1.324 219 H CB 0.507 30.262 29.762 -0.012 0.000 1.446 219 H HN 0.041 nan 8.280 nan 0.000 0.537 220 D N -0.934 119.378 120.400 -0.147 0.000 2.759 220 D HA 0.227 4.867 4.640 -0.000 0.000 0.321 220 D C -1.185 174.857 176.300 -0.431 0.000 1.267 220 D CA -0.762 53.017 54.000 -0.368 0.000 0.933 220 D CB 1.616 42.003 40.800 -0.688 0.000 1.431 220 D HN 0.000 nan 8.370 nan 0.000 0.504 221 K N 1.637 121.772 120.400 -0.440 0.000 2.675 221 K HA 0.304 4.624 4.320 -0.000 0.000 0.224 221 K C -1.522 174.983 176.600 -0.158 0.000 1.003 221 K CA -0.493 55.641 56.287 -0.254 0.000 1.034 221 K CB 0.057 32.482 32.500 -0.125 0.000 1.218 221 K HN 0.202 nan 8.250 nan 0.000 0.507 222 Y N 3.109 123.434 120.300 0.041 0.000 2.518 222 Y HA 0.231 4.781 4.550 -0.000 0.000 0.344 222 Y C -0.275 175.751 175.900 0.210 0.000 0.982 222 Y CA -0.714 57.448 58.100 0.103 0.000 1.234 222 Y CB 0.002 38.489 38.460 0.046 0.000 1.114 222 Y HN 0.363 nan 8.280 nan 0.000 0.515 223 Y N 4.110 124.633 120.300 0.372 0.000 2.379 223 Y HA 0.349 4.899 4.550 -0.000 0.000 0.337 223 Y C 0.188 176.334 175.900 0.409 0.000 1.238 223 Y CA -0.207 58.079 58.100 0.310 0.000 1.405 223 Y CB 0.481 39.005 38.460 0.107 0.000 1.310 223 Y HN 0.533 nan 8.280 nan 0.000 0.569 224 F N -1.265 118.871 119.950 0.310 0.000 2.807 224 F HA 0.853 5.380 4.527 0.000 0.000 0.316 224 F C -1.794 174.113 175.800 0.178 0.000 1.162 224 F CA -1.505 56.594 58.000 0.165 0.000 0.910 224 F CB 1.054 40.128 39.000 0.123 0.000 1.314 224 F HN 0.570 nan 8.300 nan 0.000 0.454 225 A N 1.338 124.287 122.820 0.215 0.000 2.547 225 A HA 0.616 4.936 4.320 -0.000 0.000 0.300 225 A C -1.468 176.402 177.584 0.476 0.000 1.061 225 A CA -0.461 51.719 52.037 0.238 0.000 0.808 225 A CB 0.931 20.056 19.000 0.208 0.000 1.304 225 A HN 0.957 nan 8.150 nan 0.000 0.393 226 T N 2.660 117.599 114.554 0.642 0.000 2.855 226 T HA 0.624 4.974 4.350 -0.000 0.000 0.281 226 T C -0.627 174.415 174.700 0.569 0.000 1.007 226 T CA -0.224 62.289 62.100 0.689 0.000 1.009 226 T CB 0.946 70.219 68.868 0.675 0.000 0.983 226 T HN 0.665 nan 8.240 nan 0.000 0.455 227 H N 2.605 121.849 119.070 0.290 0.000 2.572 227 H HA 0.589 5.144 4.556 -0.000 0.000 0.359 227 H C -1.510 173.778 175.328 -0.066 0.000 1.134 227 H CA -0.884 55.078 56.048 -0.143 0.000 1.187 227 H CB 1.169 30.685 29.762 -0.411 0.000 1.597 227 H HN 0.387 nan 8.280 nan 0.000 0.524 228 L N 3.949 124.644 121.223 -0.880 0.000 2.372 228 L HA 0.155 4.494 4.340 -0.000 0.000 0.274 228 L C 0.878 177.280 176.870 -0.780 0.000 0.988 228 L CA -0.400 54.130 54.840 -0.516 0.000 0.833 228 L CB 2.093 44.011 42.059 -0.234 0.000 1.236 228 L HN 0.659 nan 8.230 nan 0.000 0.410 229 S N -0.383 115.028 115.700 -0.481 0.000 2.514 229 S HA 0.253 4.723 4.470 -0.000 0.000 0.223 229 S C 0.124 174.646 174.600 -0.129 0.000 1.046 229 S CA -0.175 57.823 58.200 -0.337 0.000 0.914 229 S CB 0.443 63.524 63.200 -0.199 0.000 0.807 229 S HN 0.607 nan 8.310 nan 0.000 0.497 230 D N -1.186 119.169 120.400 -0.075 0.000 2.596 230 D HA 0.672 5.312 4.640 -0.000 0.000 0.234 230 D C 0.515 176.815 176.300 -0.000 0.000 1.181 230 D CA 0.510 54.499 54.000 -0.017 0.000 0.856 230 D CB 1.710 42.516 40.800 0.010 0.000 1.498 230 D HN 0.291 nan 8.370 nan 0.000 0.446 231 G N 0.959 109.761 108.800 0.003 0.000 3.138 231 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.247 231 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.247 231 G C -0.546 174.339 174.900 -0.025 0.000 1.642 231 G CA -0.317 44.783 45.100 0.001 0.000 1.087 231 G HN 0.470 nan 8.290 nan 0.000 0.558 232 K N 2.489 122.867 120.400 -0.037 0.000 2.954 232 K HA 0.354 4.674 4.320 -0.000 0.000 0.171 232 K C -2.752 173.819 176.600 -0.047 0.000 1.079 232 K CA -1.311 54.937 56.287 -0.066 0.000 0.908 232 K CB 2.314 34.763 32.500 -0.086 0.000 1.142 232 K HN 0.309 nan 8.250 nan 0.000 0.613 233 P HA 0.041 nan 4.420 nan 0.000 0.269 233 P C -0.556 176.800 177.300 0.093 0.000 1.252 233 P CA 0.228 63.312 63.100 -0.026 0.000 0.780 233 P CB 1.206 32.862 31.700 -0.074 0.000 0.829 234 S N 1.680 117.423 115.700 0.072 0.000 2.579 234 S HA 0.593 5.063 4.470 -0.000 0.000 0.272 234 S C 1.289 175.959 174.600 0.117 0.000 1.141 234 S CA -0.182 58.112 58.200 0.157 0.000 0.843 234 S CB 1.349 64.605 63.200 0.094 0.000 1.122 234 S HN 0.404 nan 8.310 nan 0.000 0.468 235 G N 1.818 110.713 108.800 0.158 0.000 2.394 235 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.214 235 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.214 235 G C 1.199 176.150 174.900 0.086 0.000 1.176 235 G CA 0.607 45.811 45.100 0.173 0.000 0.786 235 G HN 0.671 nan 8.290 nan 0.000 0.533 236 K N 0.411 120.841 120.400 0.050 0.000 2.034 236 K HA -0.142 4.177 4.320 -0.000 0.000 0.214 236 K C 2.268 178.828 176.600 -0.065 0.000 1.051 236 K CA 1.307 57.579 56.287 -0.025 0.000 0.931 236 K CB -0.370 32.130 32.500 0.001 0.000 0.715 236 K HN 0.228 nan 8.250 nan 0.000 0.446 237 N N 0.408 119.084 118.700 -0.039 0.000 2.120 237 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 237 N C 1.792 177.247 175.510 -0.092 0.000 1.024 237 N CA 1.100 54.105 53.050 -0.075 0.000 0.852 237 N CB -0.005 38.443 38.487 -0.066 0.000 1.003 237 N HN 0.183 nan 8.380 nan 0.000 0.424 238 A N 1.091 123.895 122.820 -0.027 0.000 1.933 238 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 238 A C 2.074 179.682 177.584 0.040 0.000 1.175 238 A CA 1.375 53.437 52.037 0.043 0.000 0.628 238 A CB -0.500 18.608 19.000 0.180 0.000 0.814 238 A HN 0.422 nan 8.150 nan 0.000 0.444 239 E N -0.183 119.936 120.200 -0.135 0.000 2.047 239 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 239 E C 1.990 178.409 176.600 -0.302 0.000 0.987 239 E CA 0.916 57.011 56.400 -0.508 0.000 0.799 239 E CB -0.191 29.077 29.700 -0.720 0.000 0.752 239 E HN 0.617 nan 8.360 nan 0.000 0.449 240 L N 0.581 121.676 121.223 -0.213 0.000 1.990 240 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 240 L C 2.613 179.371 176.870 -0.187 0.000 1.072 240 L CA 1.281 56.016 54.840 -0.176 0.000 0.755 240 L CB -0.477 41.495 42.059 -0.145 0.000 0.889 240 L HN 0.274 nan 8.230 nan 0.000 0.432 241 I N -0.674 119.767 120.570 -0.216 0.000 2.226 241 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 241 I C 2.559 178.516 176.117 -0.267 0.000 1.100 241 I CA 1.218 62.333 61.300 -0.308 0.000 1.374 241 I CB -0.202 37.502 38.000 -0.493 0.000 1.057 241 I HN 0.159 nan 8.210 nan 0.000 0.413 242 S N -0.114 115.526 115.700 -0.101 0.000 2.419 242 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 242 S C 1.809 176.341 174.600 -0.113 0.000 1.016 242 S CA 1.148 59.374 58.200 0.043 0.000 0.974 242 S CB -0.227 63.288 63.200 0.526 0.000 0.786 242 S HN 0.497 nan 8.310 nan 0.000 0.492 243 E N 0.920 121.033 120.200 -0.145 0.000 2.079 243 E HA 0.057 4.407 4.350 -0.000 0.000 0.191 243 E C 2.039 178.528 176.600 -0.185 0.000 0.961 243 E CA 0.269 56.571 56.400 -0.163 0.000 0.823 243 E CB -0.070 29.547 29.700 -0.139 0.000 0.789 243 E HN 0.300 nan 8.360 nan 0.000 0.459 244 K N 0.795 121.086 120.400 -0.181 0.000 2.077 244 K HA -0.214 4.106 4.320 -0.000 0.000 0.213 244 K C 2.118 178.590 176.600 -0.215 0.000 1.051 244 K CA 1.401 57.579 56.287 -0.181 0.000 0.929 244 K CB -0.212 32.180 32.500 -0.181 0.000 0.715 244 K HN 0.131 nan 8.250 nan 0.000 0.451 245 I N 0.633 121.033 120.570 -0.283 0.000 2.286 245 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 245 I C 2.158 178.094 176.117 -0.301 0.000 1.104 245 I CA 0.827 61.919 61.300 -0.347 0.000 1.397 245 I CB -0.068 37.566 38.000 -0.611 0.000 1.072 245 I HN 0.131 nan 8.210 nan 0.000 0.417 246 L N 0.526 121.573 121.223 -0.294 0.000 2.141 246 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 246 L C 2.633 179.350 176.870 -0.255 0.000 1.094 246 L CA 1.164 55.827 54.840 -0.294 0.000 0.763 246 L CB -0.517 41.327 42.059 -0.358 0.000 0.908 246 L HN 0.217 nan 8.230 nan 0.000 0.437 247 K N 0.389 120.658 120.400 -0.219 0.000 2.062 247 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 247 K C 1.146 177.665 176.600 -0.136 0.000 1.051 247 K CA 0.689 56.879 56.287 -0.162 0.000 0.941 247 K CB 0.099 32.520 32.500 -0.132 0.000 0.719 247 K HN 0.203 nan 8.250 nan 0.000 0.440 251 V N 1.035 120.855 119.914 -0.156 0.000 3.217 251 V HA 0.270 4.390 4.120 -0.000 0.000 0.264 251 V C 1.257 177.303 176.094 -0.079 0.000 1.135 251 V CA 1.180 63.410 62.300 -0.117 0.000 1.142 251 V CB -0.521 31.129 31.823 -0.288 0.000 0.754 251 V HN 0.342 nan 8.190 nan 0.000 0.484 252 L N 0.000 121.151 121.223 -0.120 0.000 2.949 252 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 252 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 252 L CB 0.000 41.908 42.059 -0.251 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502