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 2pry_1_A DATA FIRST_RESID 2 DATA SEQUENCE IMLEDYQKNF LELAIECQAL RFGSFKLKSG RESPYFFNLG LFNTGKLLSN DATA SEQUENCE LATAYAIAII QSDLKFDVIF GPAYKGIPLA AIVCVKLAEI GGSKFQNIQY DATA SEQUENCE AFNRKEAXXX XXXGIIVGSA LENKRILIID DVMTXXXAIN EAFEIISNAK DATA SEQUENCE GQVVGSIIAL DRQEVVSTDD KEGLSATQTV SKKYGIPVLS IVSLIHIITY DATA SEQUENCE LEGRITAEEK SKIEQYLQTY GASA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.133 176.117 0.027 0.000 1.063 2 I CA 0.000 61.312 61.300 0.019 0.000 1.566 2 I CB 0.000 38.007 38.000 0.011 0.000 1.214 3 M N 0.885 120.507 119.600 0.037 0.000 2.534 3 M HA 0.371 4.850 4.480 -0.001 0.000 0.263 3 M C -0.073 176.273 176.300 0.076 0.000 1.152 3 M CA 0.425 55.757 55.300 0.053 0.000 1.145 3 M CB 0.824 33.452 32.600 0.046 0.000 1.333 3 M HN 0.098 nan 8.290 nan 0.000 0.477 4 L N 1.664 122.929 121.223 0.070 0.000 2.305 4 L HA 0.142 4.482 4.340 -0.001 0.000 0.281 4 L C 0.430 177.276 176.870 -0.040 0.000 1.085 4 L CA 0.070 54.930 54.840 0.033 0.000 0.813 4 L CB 0.539 42.641 42.059 0.072 0.000 1.157 4 L HN 0.009 nan 8.230 nan 0.000 0.436 5 E N 1.843 121.952 120.200 -0.150 0.000 2.392 5 E HA -0.011 4.339 4.350 -0.001 0.000 0.256 5 E C 0.342 176.845 176.600 -0.161 0.000 1.145 5 E CA -0.163 56.148 56.400 -0.148 0.000 0.929 5 E CB 0.600 30.181 29.700 -0.198 0.000 0.998 5 E HN 0.474 nan 8.360 nan 0.000 0.442 6 D N 0.243 120.627 120.400 -0.027 0.000 2.144 6 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 6 D C 1.809 178.126 176.300 0.028 0.000 0.978 6 D CA 1.155 55.169 54.000 0.023 0.000 0.833 6 D CB -0.246 40.597 40.800 0.072 0.000 0.961 6 D HN 0.557 nan 8.370 nan 0.000 0.470 7 Y N 0.534 120.841 120.300 0.011 0.000 2.352 7 Y HA -0.015 4.535 4.550 -0.001 0.000 0.292 7 Y C 1.985 177.894 175.900 0.015 0.000 1.136 7 Y CA 0.897 59.000 58.100 0.006 0.000 1.227 7 Y CB -0.726 37.714 38.460 -0.034 0.000 0.991 7 Y HN -0.069 nan 8.280 nan 0.000 0.545 8 Q N 0.963 120.329 119.800 -0.723 0.000 2.083 8 Q HA -0.098 4.242 4.340 -0.001 0.000 0.198 8 Q C 2.144 178.063 176.000 -0.135 0.000 0.969 8 Q CA 1.500 57.007 55.803 -0.492 0.000 0.838 8 Q CB -0.103 28.237 28.738 -0.663 0.000 0.900 8 Q HN 0.526 nan 8.270 nan 0.000 0.436 9 K N 0.529 120.886 120.400 -0.071 0.000 2.032 9 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 9 K C 1.805 178.441 176.600 0.060 0.000 1.048 9 K CA 1.328 57.661 56.287 0.076 0.000 0.927 9 K CB -0.055 32.540 32.500 0.159 0.000 0.712 9 K HN 0.158 nan 8.250 nan 0.000 0.441 10 N N 0.706 119.454 118.700 0.079 0.000 2.120 10 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 10 N C 1.619 177.193 175.510 0.106 0.000 1.024 10 N CA 1.007 54.118 53.050 0.102 0.000 0.852 10 N CB -0.466 38.095 38.487 0.123 0.000 1.003 10 N HN 0.127 nan 8.380 nan 0.000 0.424 11 F N 1.393 121.339 119.950 -0.007 0.000 2.095 11 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 11 F C 1.892 177.710 175.800 0.030 0.000 1.104 11 F CA 0.990 59.005 58.000 0.024 0.000 1.232 11 F CB -0.260 38.706 39.000 -0.058 0.000 0.987 11 F HN -0.091 nan 8.300 nan 0.000 0.475 12 L N 1.165 122.259 121.223 -0.215 0.000 2.093 12 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 12 L C 2.565 179.179 176.870 -0.426 0.000 1.085 12 L CA 2.158 56.729 54.840 -0.448 0.000 0.755 12 L CB -1.430 40.207 42.059 -0.704 0.000 0.904 12 L HN 0.517 nan 8.230 nan 0.000 0.435 13 E N -0.995 119.040 120.200 -0.275 0.000 2.072 13 E HA -0.202 4.148 4.350 -0.001 0.000 0.191 13 E C 2.222 178.780 176.600 -0.070 0.000 0.985 13 E CA 1.089 57.465 56.400 -0.041 0.000 0.801 13 E CB -0.600 29.179 29.700 0.132 0.000 0.750 13 E HN 0.438 nan 8.360 nan 0.000 0.452 14 L N 0.897 122.063 121.223 -0.096 0.000 2.046 14 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 14 L C 2.846 179.516 176.870 -0.333 0.000 1.077 14 L CA 1.029 55.786 54.840 -0.137 0.000 0.747 14 L CB -0.584 41.478 42.059 0.005 0.000 0.896 14 L HN 0.305 nan 8.230 nan 0.000 0.432 15 A N 0.543 123.155 122.820 -0.346 0.000 1.883 15 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 15 A C 2.179 179.591 177.584 -0.287 0.000 1.186 15 A CA 1.712 53.510 52.037 -0.398 0.000 0.624 15 A CB -0.672 18.136 19.000 -0.319 0.000 0.822 15 A HN 0.371 nan 8.150 nan 0.000 0.444 16 I N -0.769 119.703 120.570 -0.163 0.000 2.252 16 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 16 I C 2.511 178.585 176.117 -0.071 0.000 1.102 16 I CA 1.402 62.673 61.300 -0.048 0.000 1.385 16 I CB -0.443 37.621 38.000 0.106 0.000 1.064 16 I HN 0.414 nan 8.210 nan 0.000 0.414 17 E N 0.368 120.506 120.200 -0.103 0.000 2.077 17 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 17 E C 2.232 178.741 176.600 -0.152 0.000 0.989 17 E CA 1.838 58.179 56.400 -0.097 0.000 0.800 17 E CB -0.088 29.558 29.700 -0.090 0.000 0.746 17 E HN 0.696 nan 8.360 nan 0.000 0.452 18 C N -0.884 118.255 119.300 -0.269 0.000 2.618 18 C HA 0.241 4.701 4.460 -0.001 0.000 0.264 18 C C 0.954 175.791 174.990 -0.254 0.000 1.334 18 C CA -0.322 58.514 59.018 -0.303 0.000 1.731 18 C CB -0.408 27.031 27.740 -0.500 0.000 1.852 18 C HN 0.407 nan 8.230 nan 0.000 0.566 19 Q N -0.868 118.804 119.800 -0.214 0.000 2.429 19 Q HA -0.240 4.099 4.340 -0.001 0.000 0.232 19 Q C 1.324 177.216 176.000 -0.179 0.000 0.724 19 Q CA 0.783 56.499 55.803 -0.145 0.000 1.287 19 Q CB -1.881 26.803 28.738 -0.090 0.000 1.429 19 Q HN 0.884 nan 8.270 nan 0.000 0.721 20 A N 0.140 122.784 122.820 -0.294 0.000 1.969 20 A HA 0.083 4.403 4.320 -0.001 0.000 0.218 20 A C 0.900 178.302 177.584 -0.302 0.000 1.169 20 A CA 1.094 52.916 52.037 -0.358 0.000 0.635 20 A CB 0.188 18.923 19.000 -0.441 0.000 0.810 20 A HN 0.243 nan 8.150 nan 0.000 0.445 21 L N 0.485 121.613 121.223 -0.158 0.000 2.298 21 L HA 0.527 4.867 4.340 -0.001 0.000 0.284 21 L C -0.339 176.372 176.870 -0.264 0.000 1.013 21 L CA -0.410 54.371 54.840 -0.099 0.000 0.824 21 L CB 1.150 43.188 42.059 -0.035 0.000 1.221 21 L HN 0.245 nan 8.230 nan 0.000 0.418 22 R N 4.171 124.489 120.500 -0.304 0.000 2.803 22 R HA 0.685 5.024 4.340 -0.001 0.000 0.276 22 R C -1.454 174.645 176.300 -0.335 0.000 0.978 22 R CA -0.601 55.374 56.100 -0.207 0.000 0.939 22 R CB 1.895 32.212 30.300 0.028 0.000 1.179 22 R HN 0.401 nan 8.270 nan 0.000 0.472 23 F N -0.228 119.917 119.950 0.325 0.000 2.546 23 F HA 0.783 5.309 4.527 -0.001 0.000 0.320 23 F C 0.900 176.916 175.800 0.360 0.000 1.076 23 F CA -0.263 57.950 58.000 0.356 0.000 0.928 23 F CB 2.482 41.608 39.000 0.211 0.000 1.189 23 F HN 0.748 nan 8.300 nan 0.000 0.465 24 G N 0.415 109.502 108.800 0.480 0.000 2.373 24 G HA2 0.300 4.259 3.960 -0.001 0.000 0.250 24 G HA3 0.300 4.259 3.960 -0.001 0.000 0.250 24 G C -1.695 173.175 174.900 -0.049 0.000 1.304 24 G CA -0.564 44.596 45.100 0.101 0.000 0.948 24 G HN 0.739 nan 8.290 nan 0.000 0.474 25 S N -0.201 115.256 115.700 -0.404 0.000 2.474 25 S HA 0.810 5.280 4.470 -0.001 0.000 0.321 25 S C -1.352 172.899 174.600 -0.583 0.000 1.080 25 S CA -0.564 57.459 58.200 -0.295 0.000 1.106 25 S CB 0.070 63.166 63.200 -0.174 0.000 0.984 25 S HN 0.642 nan 8.310 nan 0.000 0.464 26 F N 3.545 123.484 119.950 -0.019 0.000 2.556 26 F HA 0.508 5.035 4.527 -0.001 0.000 0.314 26 F C 0.122 175.907 175.800 -0.024 0.000 1.106 26 F CA -1.019 56.963 58.000 -0.029 0.000 0.911 26 F CB 1.831 40.833 39.000 0.004 0.000 1.190 26 F HN 0.279 nan 8.300 nan 0.000 0.448 27 K N 4.662 125.151 120.400 0.148 0.000 2.234 27 K HA 0.480 4.799 4.320 -0.001 0.000 0.277 27 K C -0.235 176.428 176.600 0.105 0.000 1.038 27 K CA -0.340 56.001 56.287 0.091 0.000 0.888 27 K CB 1.428 33.959 32.500 0.051 0.000 1.091 27 K HN 0.608 nan 8.250 nan 0.000 0.467 28 L N 2.159 123.422 121.223 0.067 0.000 2.475 28 L HA 0.123 4.463 4.340 -0.001 0.000 0.250 28 L C 1.836 178.736 176.870 0.050 0.000 1.224 28 L CA -0.290 54.582 54.840 0.053 0.000 0.821 28 L CB 0.102 42.165 42.059 0.007 0.000 1.141 28 L HN 0.554 nan 8.230 nan 0.000 0.494 29 K N 0.292 120.720 120.400 0.046 0.000 2.103 29 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 29 K C 2.104 178.724 176.600 0.033 0.000 1.048 29 K CA 1.725 58.037 56.287 0.042 0.000 0.930 29 K CB -0.171 32.353 32.500 0.041 0.000 0.716 29 K HN 0.739 nan 8.250 nan 0.000 0.444 30 S N -0.911 114.805 115.700 0.026 0.000 2.447 30 S HA -0.032 4.438 4.470 -0.001 0.000 0.233 30 S C 1.630 176.246 174.600 0.027 0.000 1.006 30 S CA 1.011 59.225 58.200 0.024 0.000 0.957 30 S CB -0.051 63.158 63.200 0.016 0.000 0.773 30 S HN 0.491 nan 8.310 nan 0.000 0.507 31 G N 1.165 109.981 108.800 0.026 0.000 2.218 31 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.216 31 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.216 31 G C 0.165 175.083 174.900 0.031 0.000 0.994 31 G CA -0.016 45.103 45.100 0.032 0.000 0.637 31 G HN 0.743 nan 8.290 nan 0.000 0.505 32 R N 1.380 121.885 120.500 0.009 0.000 2.623 32 R HA 0.357 4.697 4.340 -0.001 0.000 0.271 32 R C 0.170 176.473 176.300 0.003 0.000 1.043 32 R CA 0.453 56.537 56.100 -0.025 0.000 1.083 32 R CB 0.317 30.513 30.300 -0.173 0.000 0.974 32 R HN 0.365 nan 8.270 nan 0.000 0.436 33 E N 2.392 122.625 120.200 0.054 0.000 2.200 33 E HA 0.136 4.486 4.350 -0.001 0.000 0.283 33 E C -1.457 175.218 176.600 0.125 0.000 1.015 33 E CA -0.397 56.058 56.400 0.092 0.000 0.819 33 E CB 1.368 31.134 29.700 0.111 0.000 1.081 33 E HN 0.480 nan 8.360 nan 0.000 0.397 34 S N 4.648 120.370 115.700 0.036 0.000 2.500 34 S HA 0.507 4.976 4.470 -0.001 0.000 0.301 34 S C -2.113 172.446 174.600 -0.068 0.000 1.092 34 S CA -1.722 56.356 58.200 -0.202 0.000 1.030 34 S CB 1.481 64.506 63.200 -0.291 0.000 1.031 34 S HN 0.568 nan 8.310 nan 0.000 0.483 35 P HA 0.166 nan 4.420 nan 0.000 0.249 35 P C -0.643 176.916 177.300 0.432 0.000 1.229 35 P CA 0.375 63.574 63.100 0.165 0.000 0.788 35 P CB -0.559 31.229 31.700 0.147 0.000 1.072 36 Y N -2.687 117.725 120.300 0.187 0.000 2.689 36 Y HA 0.714 5.264 4.550 -0.001 0.000 0.333 36 Y C -2.136 173.659 175.900 -0.174 0.000 1.208 36 Y CA -2.293 55.858 58.100 0.085 0.000 1.055 36 Y CB 0.591 39.026 38.460 -0.042 0.000 1.304 36 Y HN -0.236 nan 8.280 nan 0.000 0.455 37 F N 2.769 122.306 119.950 -0.688 0.000 2.578 37 F HA 0.733 5.259 4.527 -0.000 0.000 0.311 37 F C -2.228 173.408 175.800 -0.274 0.000 1.094 37 F CA -1.674 55.810 58.000 -0.860 0.000 0.923 37 F CB 1.827 39.801 39.000 -1.711 0.000 1.230 37 F HN 0.616 nan 8.300 nan 0.000 0.450 38 F N 6.047 125.406 119.950 -0.985 0.000 2.539 38 F HA 0.500 5.027 4.527 0.000 0.000 0.318 38 F C -1.492 173.934 175.800 -0.624 0.000 1.135 38 F CA -0.488 57.208 58.000 -0.507 0.000 0.915 38 F CB 1.155 40.061 39.000 -0.157 0.000 1.176 38 F HN 0.487 nan 8.300 nan 0.000 0.440 39 N N 6.016 124.172 118.700 -0.906 0.000 2.549 39 N HA 0.183 4.923 4.740 -0.001 0.000 0.281 39 N C -0.221 174.899 175.510 -0.650 0.000 1.084 39 N CA -0.491 52.203 53.050 -0.594 0.000 0.862 39 N CB 1.584 39.955 38.487 -0.194 0.000 1.333 39 N HN 0.759 nan 8.380 nan 0.000 0.523 40 L N 3.513 124.418 121.223 -0.530 0.000 2.201 40 L HA 0.250 4.590 4.340 -0.001 0.000 0.212 40 L C 1.989 178.882 176.870 0.038 0.000 1.105 40 L CA 1.800 56.535 54.840 -0.174 0.000 0.775 40 L CB -0.473 41.620 42.059 0.057 0.000 0.913 40 L HN 0.771 nan 8.230 nan 0.000 0.440 41 G N -0.424 108.357 108.800 -0.031 0.000 2.485 41 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.221 41 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.221 41 G C 1.500 176.403 174.900 0.006 0.000 1.115 41 G CA 1.033 46.136 45.100 0.005 0.000 0.751 41 G HN 0.449 nan 8.290 nan 0.000 0.567 42 L N -0.492 120.700 121.223 -0.051 0.000 2.551 42 L HA 0.203 4.542 4.340 -0.001 0.000 0.228 42 L C 0.507 177.283 176.870 -0.156 0.000 1.153 42 L CA -0.295 54.475 54.840 -0.115 0.000 0.851 42 L CB -0.111 41.836 42.059 -0.186 0.000 0.959 42 L HN 0.070 nan 8.230 nan 0.000 0.451 43 F N 2.095 121.990 119.950 -0.091 0.000 2.651 43 F HA 0.016 4.542 4.527 -0.001 0.000 0.347 43 F C 1.158 176.941 175.800 -0.028 0.000 1.284 43 F CA -0.247 57.725 58.000 -0.047 0.000 1.175 43 F CB -0.277 38.722 39.000 -0.002 0.000 1.542 43 F HN 0.230 nan 8.300 nan 0.000 0.661 44 N N -1.117 117.617 118.700 0.057 0.000 2.159 44 N HA 0.031 4.771 4.740 -0.001 0.000 0.217 44 N C 0.159 175.680 175.510 0.018 0.000 1.223 44 N CA -0.026 53.043 53.050 0.032 0.000 0.896 44 N CB -0.246 38.239 38.487 -0.003 0.000 1.064 44 N HN 0.288 nan 8.380 nan 0.000 0.518 45 T N -4.910 109.657 114.554 0.022 0.000 2.948 45 T HA 0.617 4.966 4.350 -0.001 0.000 0.285 45 T C 1.380 176.099 174.700 0.033 0.000 1.019 45 T CA -0.305 61.804 62.100 0.015 0.000 1.013 45 T CB 1.461 70.328 68.868 -0.001 0.000 1.117 45 T HN -0.005 nan 8.240 nan 0.000 0.533 46 G N 0.032 108.845 108.800 0.021 0.000 2.440 46 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 46 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 46 G C 1.353 176.275 174.900 0.037 0.000 1.154 46 G CA 0.946 46.060 45.100 0.023 0.000 0.767 46 G HN 0.828 nan 8.290 nan 0.000 0.552 47 K N 0.012 120.433 120.400 0.035 0.000 2.026 47 K HA 0.044 4.364 4.320 -0.001 0.000 0.208 47 K C 2.550 179.200 176.600 0.083 0.000 1.048 47 K CA 0.908 57.223 56.287 0.045 0.000 0.929 47 K CB -0.281 32.237 32.500 0.029 0.000 0.713 47 K HN 0.350 nan 8.250 nan 0.000 0.439 48 L N 1.003 122.285 121.223 0.098 0.000 2.093 48 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 48 L C 2.416 179.459 176.870 0.288 0.000 1.085 48 L CA 0.839 55.804 54.840 0.208 0.000 0.755 48 L CB -0.276 41.863 42.059 0.134 0.000 0.904 48 L HN 0.198 nan 8.230 nan 0.000 0.435 49 L N -1.368 119.959 121.223 0.174 0.000 2.093 49 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 49 L C 2.816 179.738 176.870 0.087 0.000 1.085 49 L CA 1.051 55.965 54.840 0.125 0.000 0.755 49 L CB -0.552 41.549 42.059 0.071 0.000 0.904 49 L HN 0.214 nan 8.230 nan 0.000 0.435 50 S N 0.247 115.991 115.700 0.074 0.000 2.353 50 S HA -0.197 4.272 4.470 -0.001 0.000 0.222 50 S C 1.869 176.510 174.600 0.069 0.000 1.035 50 S CA 1.749 59.981 58.200 0.054 0.000 1.025 50 S CB -0.231 62.995 63.200 0.044 0.000 0.902 50 S HN 0.461 nan 8.310 nan 0.000 0.440 51 N N 1.214 119.978 118.700 0.107 0.000 2.120 51 N HA -0.087 4.652 4.740 -0.001 0.000 0.188 51 N C 1.728 177.311 175.510 0.120 0.000 1.024 51 N CA 1.138 54.265 53.050 0.129 0.000 0.852 51 N CB -0.695 37.898 38.487 0.177 0.000 1.003 51 N HN 0.332 nan 8.380 nan 0.000 0.424 52 L N 1.599 122.878 121.223 0.092 0.000 2.042 52 L HA -0.083 4.257 4.340 -0.001 0.000 0.210 52 L C 2.226 179.141 176.870 0.075 0.000 1.076 52 L CA 1.554 56.375 54.840 -0.032 0.000 0.749 52 L CB -0.963 41.001 42.059 -0.159 0.000 0.893 52 L HN 0.119 nan 8.230 nan 0.000 0.432 53 A N -1.939 120.932 122.820 0.085 0.000 1.933 53 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 53 A C 2.263 179.872 177.584 0.041 0.000 1.175 53 A CA 2.198 54.280 52.037 0.075 0.000 0.628 53 A CB -1.118 17.890 19.000 0.014 0.000 0.814 53 A HN 0.510 nan 8.150 nan 0.000 0.444 54 T N 0.126 114.692 114.554 0.020 0.000 2.777 54 T HA 0.027 4.377 4.350 -0.001 0.000 0.266 54 T C 2.242 176.906 174.700 -0.059 0.000 1.040 54 T CA 1.465 63.554 62.100 -0.018 0.000 1.141 54 T CB -0.399 68.476 68.868 0.011 0.000 0.868 54 T HN 0.585 nan 8.240 nan 0.000 0.444 55 A N 0.285 123.090 122.820 -0.024 0.000 1.877 55 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 55 A C 2.044 179.492 177.584 -0.226 0.000 1.186 55 A CA 1.364 53.359 52.037 -0.070 0.000 0.620 55 A CB -1.100 17.878 19.000 -0.037 0.000 0.822 55 A HN 0.590 nan 8.150 nan 0.000 0.443 56 Y N -0.148 120.028 120.300 -0.206 0.000 2.165 56 Y HA -0.185 4.365 4.550 -0.001 0.000 0.286 56 Y C 2.946 178.705 175.900 -0.236 0.000 1.155 56 Y CA 1.178 59.149 58.100 -0.216 0.000 1.164 56 Y CB -0.235 38.123 38.460 -0.171 0.000 0.978 56 Y HN 0.362 nan 8.280 nan 0.000 0.513 57 A N 0.013 122.802 122.820 -0.050 0.000 1.902 57 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 57 A C 2.152 179.577 177.584 -0.266 0.000 1.181 57 A CA 1.715 53.661 52.037 -0.151 0.000 0.623 57 A CB -0.943 17.967 19.000 -0.149 0.000 0.818 57 A HN 0.514 nan 8.150 nan 0.000 0.443 58 I N -0.447 119.901 120.570 -0.369 0.000 2.353 58 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 58 I C 2.921 178.689 176.117 -0.582 0.000 1.119 58 I CA 0.848 61.836 61.300 -0.521 0.000 1.417 58 I CB -0.301 37.269 38.000 -0.716 0.000 1.078 58 I HN 0.346 nan 8.210 nan 0.000 0.421 59 A N 1.066 123.516 122.820 -0.615 0.000 1.933 59 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 59 A C 2.268 179.761 177.584 -0.152 0.000 1.175 59 A CA 1.531 53.367 52.037 -0.334 0.000 0.628 59 A CB -0.717 18.179 19.000 -0.174 0.000 0.814 59 A HN 0.389 nan 8.150 nan 0.000 0.444 60 I N -0.673 119.818 120.570 -0.131 0.000 2.286 60 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 60 I C 2.207 178.341 176.117 0.028 0.000 1.104 60 I CA 0.992 62.270 61.300 -0.037 0.000 1.397 60 I CB -0.231 37.756 38.000 -0.022 0.000 1.072 60 I HN 0.274 nan 8.210 nan 0.000 0.417 61 I N 0.253 120.767 120.570 -0.094 0.000 2.252 61 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 61 I C 2.472 178.610 176.117 0.036 0.000 1.102 61 I CA 1.450 62.721 61.300 -0.047 0.000 1.385 61 I CB -0.358 37.508 38.000 -0.224 0.000 1.064 61 I HN 0.268 nan 8.210 nan 0.000 0.414 62 Q N 0.166 119.948 119.800 -0.031 0.000 2.230 62 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 62 Q C 2.331 178.356 176.000 0.043 0.000 0.963 62 Q CA 1.634 57.440 55.803 0.005 0.000 0.866 62 Q CB -0.068 28.661 28.738 -0.015 0.000 0.931 62 Q HN 0.597 nan 8.270 nan 0.000 0.452 63 S N 0.156 115.883 115.700 0.046 0.000 2.481 63 S HA -0.139 4.331 4.470 -0.001 0.000 0.231 63 S C 0.462 175.116 174.600 0.089 0.000 0.996 63 S CA 0.878 59.115 58.200 0.061 0.000 0.942 63 S CB 0.058 63.287 63.200 0.048 0.000 0.768 63 S HN 0.309 nan 8.310 nan 0.000 0.520 64 D N -0.429 120.045 120.400 0.123 0.000 3.059 64 D HA -0.168 4.472 4.640 -0.001 0.000 0.213 64 D C 0.009 176.403 176.300 0.157 0.000 1.144 64 D CA 0.947 55.028 54.000 0.136 0.000 0.975 64 D CB -1.812 39.042 40.800 0.089 0.000 1.125 64 D HN 0.557 nan 8.370 nan 0.000 0.412 65 L N 1.007 122.343 121.223 0.189 0.000 2.525 65 L HA 0.044 4.384 4.340 -0.001 0.000 0.278 65 L C 0.417 177.493 176.870 0.343 0.000 1.218 65 L CA 0.824 55.793 54.840 0.215 0.000 0.878 65 L CB 0.391 42.542 42.059 0.154 0.000 1.127 65 L HN -0.125 nan 8.230 nan 0.000 0.492 66 K N 6.323 126.874 120.400 0.251 0.000 2.235 66 K HA 0.571 4.890 4.320 -0.001 0.000 0.266 66 K C -1.211 175.553 176.600 0.272 0.000 0.980 66 K CA -0.385 56.004 56.287 0.169 0.000 0.849 66 K CB 1.190 33.715 32.500 0.042 0.000 1.098 66 K HN 0.533 nan 8.250 nan 0.000 0.445 67 F N -0.764 119.175 119.950 -0.019 0.000 2.741 67 F HA 0.419 4.945 4.527 -0.001 0.000 0.313 67 F C -0.515 175.275 175.800 -0.016 0.000 1.153 67 F CA -1.013 56.984 58.000 -0.004 0.000 0.931 67 F CB 1.077 40.093 39.000 0.026 0.000 1.335 67 F HN 0.303 nan 8.300 nan 0.000 0.460 68 D N 0.268 120.695 120.400 0.046 0.000 2.469 68 D HA 0.241 4.881 4.640 -0.001 0.000 0.240 68 D C -0.389 175.948 176.300 0.061 0.000 1.087 68 D CA 0.826 54.796 54.000 -0.051 0.000 0.876 68 D CB 1.956 42.748 40.800 -0.014 0.000 1.160 68 D HN 0.221 nan 8.370 nan 0.000 0.497 69 V N 1.967 122.022 119.914 0.235 0.000 2.686 69 V HA 0.381 4.500 4.120 -0.001 0.000 0.306 69 V C -0.571 175.737 176.094 0.356 0.000 1.065 69 V CA -0.978 61.468 62.300 0.242 0.000 0.894 69 V CB 2.966 34.876 31.823 0.144 0.000 1.004 69 V HN -0.029 nan 8.190 nan 0.000 0.424 70 I N 4.520 125.292 120.570 0.336 0.000 2.336 70 I HA 0.622 4.792 4.170 -0.001 0.000 0.292 70 I C -1.308 174.949 176.117 0.234 0.000 0.991 70 I CA -0.396 61.050 61.300 0.244 0.000 1.227 70 I CB 0.919 39.052 38.000 0.221 0.000 1.366 70 I HN 0.652 nan 8.210 nan 0.000 0.466 71 F N 6.848 126.800 119.950 0.002 0.000 2.507 71 F HA 0.773 5.300 4.527 -0.001 0.000 0.325 71 F C -0.095 175.689 175.800 -0.027 0.000 1.116 71 F CA -0.597 57.394 58.000 -0.015 0.000 0.930 71 F CB 1.707 40.657 39.000 -0.083 0.000 1.146 71 F HN 0.430 nan 8.300 nan 0.000 0.447 72 G N 5.788 114.271 108.800 -0.530 0.000 2.502 72 G HA2 0.533 4.493 3.960 -0.001 0.000 0.311 72 G HA3 0.533 4.493 3.960 -0.001 0.000 0.311 72 G C -3.207 171.387 174.900 -0.510 0.000 1.270 72 G CA -1.897 42.991 45.100 -0.354 0.000 0.948 72 G HN 0.384 nan 8.290 nan 0.000 0.487 73 P HA 0.226 nan 4.420 nan 0.000 0.265 73 P C 0.412 177.640 177.300 -0.119 0.000 1.193 73 P CA 0.013 63.061 63.100 -0.087 0.000 0.765 73 P CB 0.906 32.644 31.700 0.063 0.000 0.823 74 A N 3.311 126.040 122.820 -0.152 0.000 2.511 74 A HA 0.036 4.355 4.320 -0.001 0.000 0.242 74 A C 0.068 177.558 177.584 -0.155 0.000 1.069 74 A CA 0.538 52.401 52.037 -0.291 0.000 0.763 74 A CB -0.475 18.183 19.000 -0.570 0.000 1.001 74 A HN 0.608 nan 8.150 nan 0.000 0.498 75 Y N 0.810 121.109 120.300 -0.003 0.000 2.558 75 Y HA 0.069 4.619 4.550 -0.001 0.000 0.273 75 Y C 2.000 177.863 175.900 -0.061 0.000 1.100 75 Y CA 0.592 58.673 58.100 -0.032 0.000 1.276 75 Y CB 0.308 38.756 38.460 -0.020 0.000 1.196 75 Y HN 0.583 nan 8.280 nan 0.000 0.527 76 K N -0.081 120.387 120.400 0.112 0.000 2.211 76 K HA -0.009 4.311 4.320 -0.001 0.000 0.203 76 K C 1.992 178.584 176.600 -0.013 0.000 1.050 76 K CA 1.095 57.412 56.287 0.049 0.000 0.945 76 K CB -0.729 31.805 32.500 0.056 0.000 0.732 76 K HN 0.391 nan 8.250 nan 0.000 0.451 77 G N 0.547 109.318 108.800 -0.048 0.000 2.777 77 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.211 77 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.211 77 G C 1.544 176.350 174.900 -0.157 0.000 1.149 77 G CA -0.127 44.910 45.100 -0.104 0.000 0.785 77 G HN 0.159 nan 8.290 nan 0.000 0.536 78 I N 1.360 121.819 120.570 -0.185 0.000 2.163 78 I HA -0.056 4.113 4.170 -0.001 0.000 0.240 78 I C -0.159 175.816 176.117 -0.237 0.000 1.081 78 I CA 0.852 61.965 61.300 -0.313 0.000 1.353 78 I CB -0.835 36.862 38.000 -0.505 0.000 1.054 78 I HN 0.054 nan 8.210 nan 0.000 0.407 79 P HA -0.070 nan 4.420 nan 0.000 0.220 79 P C 1.953 179.155 177.300 -0.163 0.000 1.152 79 P CA 1.280 64.284 63.100 -0.161 0.000 0.812 79 P CB 0.022 31.662 31.700 -0.101 0.000 0.792 80 L N -0.609 120.519 121.223 -0.158 0.000 2.027 80 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 80 L C 2.587 179.301 176.870 -0.259 0.000 1.074 80 L CA 1.616 56.326 54.840 -0.216 0.000 0.745 80 L CB -1.402 40.509 42.059 -0.247 0.000 0.898 80 L HN -0.062 nan 8.230 nan 0.000 0.433 81 A N 0.249 122.954 122.820 -0.193 0.000 1.917 81 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 81 A C 2.515 180.002 177.584 -0.162 0.000 1.182 81 A CA 2.082 54.062 52.037 -0.094 0.000 0.633 81 A CB -0.730 18.325 19.000 0.091 0.000 0.819 81 A HN 0.438 nan 8.150 nan 0.000 0.448 82 A N 0.597 123.214 122.820 -0.338 0.000 1.855 82 A HA -0.067 4.252 4.320 -0.001 0.000 0.215 82 A C 2.172 179.540 177.584 -0.360 0.000 1.191 82 A CA 1.586 53.238 52.037 -0.643 0.000 0.613 82 A CB -0.826 17.801 19.000 -0.621 0.000 0.829 82 A HN 1.000 nan 8.150 nan 0.000 0.442 83 I N -2.408 118.020 120.570 -0.237 0.000 2.394 83 I HA -0.089 4.081 4.170 -0.001 0.000 0.251 83 I C 1.808 177.851 176.117 -0.122 0.000 1.136 83 I CA 1.353 62.562 61.300 -0.152 0.000 1.425 83 I CB -0.460 37.480 38.000 -0.099 0.000 1.079 83 I HN 0.048 nan 8.210 nan 0.000 0.425 84 V N 0.777 120.604 119.914 -0.143 0.000 2.488 84 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 84 V C 2.842 178.896 176.094 -0.066 0.000 1.046 84 V CA 1.628 63.861 62.300 -0.112 0.000 1.053 84 V CB -0.263 31.445 31.823 -0.192 0.000 0.679 84 V HN 0.772 nan 8.190 nan 0.000 0.458 85 C N -0.103 119.158 119.300 -0.064 0.000 2.413 85 C HA -0.140 4.320 4.460 -0.001 0.000 0.276 85 C C 2.733 177.714 174.990 -0.014 0.000 1.236 85 C CA 1.458 60.480 59.018 0.007 0.000 1.735 85 C CB -0.799 26.941 27.740 -0.000 0.000 2.031 85 C HN 0.399 nan 8.230 nan 0.000 0.474 86 V N 1.346 121.218 119.914 -0.071 0.000 2.255 86 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 86 V C 2.807 178.877 176.094 -0.041 0.000 1.051 86 V CA 2.150 64.416 62.300 -0.057 0.000 1.018 86 V CB -0.709 31.065 31.823 -0.081 0.000 0.641 86 V HN 0.479 nan 8.190 nan 0.000 0.445 87 K N -0.330 120.038 120.400 -0.053 0.000 2.063 87 K HA -0.105 4.214 4.320 -0.001 0.000 0.208 87 K C 2.102 178.653 176.600 -0.082 0.000 1.048 87 K CA 1.411 57.663 56.287 -0.059 0.000 0.928 87 K CB -0.712 31.752 32.500 -0.060 0.000 0.713 87 K HN 0.389 nan 8.250 nan 0.000 0.442 88 L N 0.353 121.520 121.223 -0.093 0.000 1.990 88 L HA -0.249 4.091 4.340 -0.001 0.000 0.213 88 L C 2.504 179.330 176.870 -0.073 0.000 1.072 88 L CA 1.651 56.382 54.840 -0.182 0.000 0.755 88 L CB -0.645 41.361 42.059 -0.088 0.000 0.889 88 L HN 0.140 nan 8.230 nan 0.000 0.432 89 A N -0.547 122.293 122.820 0.033 0.000 1.978 89 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 89 A C 2.127 179.725 177.584 0.023 0.000 1.170 89 A CA 1.975 54.048 52.037 0.061 0.000 0.636 89 A CB -0.454 18.575 19.000 0.048 0.000 0.810 89 A HN 0.519 nan 8.150 nan 0.000 0.448 90 E N -0.957 119.237 120.200 -0.010 0.000 2.170 90 E HA 0.010 4.359 4.350 -0.001 0.000 0.191 90 E C 1.642 178.230 176.600 -0.020 0.000 0.981 90 E CA 1.255 57.647 56.400 -0.013 0.000 0.830 90 E CB -0.038 29.650 29.700 -0.020 0.000 0.775 90 E HN 0.922 nan 8.360 nan 0.000 0.470 91 I N -5.336 115.205 120.570 -0.048 0.000 4.439 91 I HA 0.388 4.558 4.170 -0.001 0.000 0.331 91 I C 1.626 177.698 176.117 -0.075 0.000 1.345 91 I CA -0.027 61.239 61.300 -0.057 0.000 1.193 91 I CB 0.844 38.799 38.000 -0.075 0.000 1.221 91 I HN -0.084 nan 8.210 nan 0.000 0.429 92 G N 1.246 109.990 108.800 -0.094 0.000 2.939 92 G HA2 0.503 4.462 3.960 -0.001 0.000 0.210 92 G HA3 0.503 4.462 3.960 -0.001 0.000 0.210 92 G C 0.896 175.913 174.900 0.196 0.000 1.160 92 G CA 0.436 45.469 45.100 -0.111 0.000 0.770 92 G HN 0.819 nan 8.290 nan 0.000 0.543 93 G N -0.162 108.718 108.800 0.132 0.000 2.698 93 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.225 93 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.225 93 G C 1.257 176.233 174.900 0.126 0.000 1.345 93 G CA 0.499 45.671 45.100 0.120 0.000 0.871 93 G HN 1.174 nan 8.290 nan 0.000 0.540 94 S N -0.390 115.347 115.700 0.063 0.000 2.419 94 S HA -0.120 4.350 4.470 -0.001 0.000 0.235 94 S C 1.917 176.502 174.600 -0.025 0.000 1.019 94 S CA 1.998 60.209 58.200 0.019 0.000 0.982 94 S CB -0.250 62.948 63.200 -0.002 0.000 0.789 94 S HN 0.822 nan 8.310 nan 0.000 0.490 95 K N 0.104 120.467 120.400 -0.063 0.000 2.217 95 K HA 0.089 4.408 4.320 -0.001 0.000 0.202 95 K C 0.672 177.006 176.600 -0.444 0.000 1.051 95 K CA 1.064 57.179 56.287 -0.286 0.000 0.952 95 K CB -0.245 32.001 32.500 -0.423 0.000 0.736 95 K HN 0.499 nan 8.250 nan 0.000 0.453 96 F N 0.672 120.571 119.950 -0.084 0.000 2.664 96 F HA 0.125 4.651 4.527 -0.001 0.000 0.303 96 F C 1.881 177.640 175.800 -0.067 0.000 1.092 96 F CA -0.246 57.695 58.000 -0.098 0.000 1.305 96 F CB 0.364 39.324 39.000 -0.066 0.000 1.054 96 F HN -0.154 nan 8.300 nan 0.000 0.565 97 Q N 0.575 120.411 119.800 0.059 0.000 2.084 97 Q HA -0.082 4.258 4.340 -0.001 0.000 0.202 97 Q C 1.155 177.165 176.000 0.017 0.000 0.978 97 Q CA 1.402 57.227 55.803 0.036 0.000 0.844 97 Q CB -0.282 28.463 28.738 0.011 0.000 0.898 97 Q HN 0.246 nan 8.270 nan 0.000 0.426 98 N N -0.571 118.117 118.700 -0.020 0.000 2.238 98 N HA 0.163 4.902 4.740 -0.001 0.000 0.222 98 N C -0.307 175.188 175.510 -0.025 0.000 1.133 98 N CA -0.037 53.000 53.050 -0.022 0.000 0.854 98 N CB 0.725 39.187 38.487 -0.041 0.000 1.041 98 N HN 0.220 nan 8.380 nan 0.000 0.510 99 I N 1.872 122.431 120.570 -0.018 0.000 2.598 99 I HA -0.055 4.114 4.170 -0.001 0.000 0.284 99 I C 0.738 176.902 176.117 0.080 0.000 1.140 99 I CA 0.267 61.566 61.300 -0.002 0.000 1.420 99 I CB 0.456 38.465 38.000 0.015 0.000 1.387 99 I HN -0.064 nan 8.210 nan 0.000 0.553 100 Q N 6.337 126.193 119.800 0.094 0.000 2.256 100 Q HA 0.326 4.666 4.340 -0.001 0.000 0.232 100 Q C -0.849 175.291 176.000 0.234 0.000 0.965 100 Q CA -0.470 55.416 55.803 0.138 0.000 0.908 100 Q CB 2.096 30.883 28.738 0.082 0.000 1.209 100 Q HN 0.618 nan 8.270 nan 0.000 0.489 101 Y N -1.397 118.952 120.300 0.082 0.000 2.598 101 Y HA 0.799 5.348 4.550 -0.001 0.000 0.340 101 Y C -1.522 174.445 175.900 0.112 0.000 1.038 101 Y CA -0.902 57.257 58.100 0.098 0.000 1.100 101 Y CB 1.756 40.259 38.460 0.071 0.000 1.281 101 Y HN 0.709 nan 8.280 nan 0.000 0.488 102 A N 2.966 125.535 122.820 -0.417 0.000 2.601 102 A HA 0.779 5.099 4.320 -0.001 0.000 0.291 102 A C -1.787 175.576 177.584 -0.370 0.000 1.075 102 A CA -0.332 51.448 52.037 -0.428 0.000 0.671 102 A CB 0.960 19.915 19.000 -0.075 0.000 1.277 102 A HN 1.388 nan 8.150 nan 0.000 0.417 103 F N -0.691 118.892 119.950 -0.612 0.000 3.090 103 F HA 0.778 5.305 4.527 -0.001 0.000 0.324 103 F C -1.034 174.525 175.800 -0.401 0.000 1.189 103 F CA -0.800 56.687 58.000 -0.856 0.000 0.907 103 F CB 1.192 39.860 39.000 -0.553 0.000 1.445 103 F HN 0.691 nan 8.300 nan 0.000 0.500 104 N N 0.325 118.901 118.700 -0.207 0.000 2.225 104 N HA 0.396 5.136 4.740 -0.001 0.000 0.298 104 N C -1.904 173.562 175.510 -0.073 0.000 1.076 104 N CA -0.923 52.050 53.050 -0.128 0.000 0.792 104 N CB 2.580 41.115 38.487 0.079 0.000 1.498 104 N HN 0.793 nan 8.380 nan 0.000 0.474 105 R N 0.880 121.312 120.500 -0.114 0.000 2.347 105 R HA 0.151 4.490 4.340 -0.001 0.000 0.304 105 R C 0.152 176.409 176.300 -0.072 0.000 1.072 105 R CA -0.489 55.572 56.100 -0.065 0.000 0.980 105 R CB 0.680 30.955 30.300 -0.042 0.000 0.986 105 R HN 0.603 nan 8.270 nan 0.000 0.448 106 K N 2.358 122.692 120.400 -0.110 0.000 2.333 106 K HA 0.137 4.457 4.320 -0.001 0.000 0.241 106 K C -0.605 175.995 176.600 0.001 0.000 1.193 106 K CA -0.205 56.046 56.287 -0.059 0.000 1.142 106 K CB 0.446 32.894 32.500 -0.086 0.000 1.731 106 K HN 0.482 nan 8.250 nan 0.000 0.344 107 E N 1.216 121.418 120.200 0.003 0.000 2.383 107 E HA 0.228 4.578 4.350 -0.001 0.000 0.264 107 E C -0.393 176.221 176.600 0.023 0.000 1.050 107 E CA -0.309 56.102 56.400 0.018 0.000 0.896 107 E CB 1.193 30.897 29.700 0.007 0.000 0.982 107 E HN 0.703 nan 8.360 nan 0.000 0.424 116 I N 1.982 122.521 120.570 -0.051 0.000 2.892 116 I HA 0.219 4.389 4.170 -0.001 0.000 0.287 116 I C 0.326 176.371 176.117 -0.119 0.000 1.205 116 I CA 0.209 61.464 61.300 -0.075 0.000 1.409 116 I CB 0.790 38.744 38.000 -0.075 0.000 1.367 116 I HN -0.051 nan 8.210 nan 0.000 0.597 117 I N 4.582 125.074 120.570 -0.130 0.000 2.353 117 I HA 0.144 4.313 4.170 -0.001 0.000 0.293 117 I C -0.190 175.742 176.117 -0.310 0.000 0.992 117 I CA -0.454 60.734 61.300 -0.187 0.000 1.268 117 I CB 1.495 39.443 38.000 -0.087 0.000 1.387 117 I HN 0.162 nan 8.210 nan 0.000 0.478 118 V N 6.334 125.890 119.914 -0.597 0.000 2.353 118 V HA 0.836 4.956 4.120 -0.001 0.000 0.264 118 V C 0.600 176.372 176.094 -0.537 0.000 1.049 118 V CA -0.056 61.851 62.300 -0.654 0.000 0.896 118 V CB -0.262 30.881 31.823 -1.132 0.000 1.025 118 V HN 1.069 nan 8.190 nan 0.000 0.475 119 G N 3.436 112.062 108.800 -0.289 0.000 2.350 119 G HA2 0.204 4.164 3.960 -0.001 0.000 0.282 119 G HA3 0.204 4.164 3.960 -0.001 0.000 0.282 119 G C -0.661 174.171 174.900 -0.113 0.000 1.314 119 G CA -0.537 44.442 45.100 -0.201 0.000 0.915 119 G HN 0.528 nan 8.290 nan 0.000 0.499 120 S N -0.395 115.262 115.700 -0.072 0.000 2.614 120 S HA 0.644 5.113 4.470 -0.001 0.000 0.265 120 S C 0.967 175.540 174.600 -0.046 0.000 1.303 120 S CA 0.321 58.493 58.200 -0.045 0.000 1.000 120 S CB 1.143 64.330 63.200 -0.023 0.000 0.935 120 S HN 1.790 nan 8.310 nan 0.000 0.551 121 A N 1.521 124.317 122.820 -0.039 0.000 2.548 121 A HA 0.191 4.511 4.320 -0.001 0.000 0.247 121 A C 0.857 178.421 177.584 -0.034 0.000 1.067 121 A CA 0.023 52.037 52.037 -0.038 0.000 0.757 121 A CB -0.445 18.536 19.000 -0.032 0.000 0.996 121 A HN 0.849 nan 8.150 nan 0.000 0.504 122 L N 1.615 122.813 121.223 -0.042 0.000 2.558 122 L HA 0.088 4.428 4.340 -0.001 0.000 0.225 122 L C 1.183 178.030 176.870 -0.039 0.000 1.128 122 L CA 0.117 54.931 54.840 -0.043 0.000 0.868 122 L CB -0.430 41.587 42.059 -0.070 0.000 1.006 122 L HN 0.847 nan 8.230 nan 0.000 0.454 123 E N 1.772 121.951 120.200 -0.034 0.000 2.480 123 E HA -0.139 4.211 4.350 -0.001 0.000 0.258 123 E C 0.191 176.778 176.600 -0.022 0.000 0.984 123 E CA 0.064 56.448 56.400 -0.028 0.000 0.930 123 E CB 0.209 29.894 29.700 -0.025 0.000 0.936 123 E HN 0.225 nan 8.360 nan 0.000 0.466 124 N N 2.338 121.026 118.700 -0.019 0.000 2.753 124 N HA -0.169 4.570 4.740 -0.001 0.000 0.251 124 N C -1.199 174.305 175.510 -0.011 0.000 1.097 124 N CA 1.023 54.065 53.050 -0.013 0.000 0.786 124 N CB -0.519 37.960 38.487 -0.013 0.000 1.137 124 N HN 0.429 nan 8.380 nan 0.000 0.566 125 K N 1.258 121.650 120.400 -0.013 0.000 2.183 125 K HA 0.308 4.628 4.320 -0.001 0.000 0.274 125 K C 0.586 177.190 176.600 0.007 0.000 1.009 125 K CA -0.321 55.963 56.287 -0.004 0.000 0.888 125 K CB 1.162 33.659 32.500 -0.004 0.000 1.078 125 K HN 0.140 nan 8.250 nan 0.000 0.459 126 R N 2.493 123.012 120.500 0.031 0.000 2.248 126 R HA 0.287 4.626 4.340 -0.001 0.000 0.328 126 R C -0.021 176.345 176.300 0.110 0.000 1.067 126 R CA -0.237 55.900 56.100 0.062 0.000 0.924 126 R CB 0.108 30.459 30.300 0.085 0.000 1.013 126 R HN 0.392 nan 8.270 nan 0.000 0.454 127 I N 3.825 124.424 120.570 0.049 0.000 2.378 127 I HA 0.193 4.363 4.170 -0.001 0.000 0.291 127 I C -0.701 175.395 176.117 -0.036 0.000 0.992 127 I CA -0.773 60.543 61.300 0.028 0.000 1.154 127 I CB 1.650 39.598 38.000 -0.088 0.000 1.315 127 I HN 0.370 nan 8.210 nan 0.000 0.448 128 L N 8.160 129.348 121.223 -0.059 0.000 2.275 128 L HA 0.578 4.917 4.340 -0.001 0.000 0.288 128 L C -0.572 176.221 176.870 -0.128 0.000 1.046 128 L CA 0.087 54.786 54.840 -0.235 0.000 0.805 128 L CB 0.610 42.271 42.059 -0.663 0.000 1.193 128 L HN 0.401 nan 8.230 nan 0.000 0.426 129 I N 6.179 126.663 120.570 -0.143 0.000 2.395 129 I HA 0.316 4.486 4.170 -0.001 0.000 0.289 129 I C -0.180 175.889 176.117 -0.080 0.000 1.023 129 I CA -0.111 61.149 61.300 -0.067 0.000 1.350 129 I CB 1.306 39.209 38.000 -0.161 0.000 1.409 129 I HN 0.593 nan 8.210 nan 0.000 0.507 130 I N 5.922 126.451 120.570 -0.068 0.000 2.498 130 I HA 0.456 4.625 4.170 -0.001 0.000 0.290 130 I C -1.266 174.789 176.117 -0.104 0.000 1.032 130 I CA -0.060 61.156 61.300 -0.140 0.000 1.073 130 I CB 1.452 39.285 38.000 -0.279 0.000 1.251 130 I HN 0.551 nan 8.210 nan 0.000 0.426 131 D N 3.873 124.242 120.400 -0.051 0.000 2.664 131 D HA 0.202 4.842 4.640 -0.001 0.000 0.292 131 D C -0.124 176.225 176.300 0.083 0.000 1.214 131 D CA -0.215 53.786 54.000 0.002 0.000 0.932 131 D CB 1.835 42.657 40.800 0.036 0.000 1.420 131 D HN 0.619 nan 8.370 nan 0.000 0.471 132 D N -0.629 119.834 120.400 0.105 0.000 2.110 132 D HA -0.022 4.617 4.640 -0.001 0.000 0.202 132 D C 1.089 177.498 176.300 0.182 0.000 0.975 132 D CA 1.219 55.325 54.000 0.177 0.000 0.839 132 D CB -0.223 40.662 40.800 0.142 0.000 0.996 132 D HN 0.224 nan 8.370 nan 0.000 0.464 133 V N -3.460 116.534 119.914 0.134 0.000 3.156 133 V HA 0.622 4.741 4.120 -0.001 0.000 0.310 133 V C -0.715 175.432 176.094 0.089 0.000 1.234 133 V CA -1.305 61.064 62.300 0.114 0.000 1.065 133 V CB 2.126 34.020 31.823 0.118 0.000 1.088 133 V HN 0.109 nan 8.190 nan 0.000 0.451 134 M N 2.792 122.439 119.600 0.078 0.000 1.999 134 M HA 0.643 5.123 4.480 -0.001 0.000 0.299 134 M C -0.618 175.726 176.300 0.072 0.000 0.900 134 M CA 0.096 55.444 55.300 0.079 0.000 0.904 134 M CB 0.973 33.622 32.600 0.081 0.000 1.477 134 M HN 1.194 nan 8.290 nan 0.000 0.403 140 I N 2.048 122.711 120.570 0.154 0.000 2.286 140 I HA -0.106 4.064 4.170 -0.001 0.000 0.245 140 I C 1.966 178.289 176.117 0.343 0.000 1.104 140 I CA 1.572 63.014 61.300 0.236 0.000 1.397 140 I CB -0.332 37.811 38.000 0.238 0.000 1.072 140 I HN 0.355 nan 8.210 nan 0.000 0.417 141 N N 0.767 119.617 118.700 0.250 0.000 2.166 141 N HA -0.158 4.582 4.740 -0.001 0.000 0.186 141 N C 1.705 177.337 175.510 0.202 0.000 1.019 141 N CA 1.054 54.252 53.050 0.247 0.000 0.856 141 N CB -0.337 38.249 38.487 0.166 0.000 0.993 141 N HN 0.448 nan 8.380 nan 0.000 0.426 142 E N 1.193 121.477 120.200 0.139 0.000 2.065 142 E HA -0.203 4.147 4.350 -0.001 0.000 0.201 142 E C 1.928 178.562 176.600 0.057 0.000 1.016 142 E CA 1.450 57.904 56.400 0.090 0.000 0.818 142 E CB -0.230 29.518 29.700 0.079 0.000 0.749 142 E HN 0.370 nan 8.360 nan 0.000 0.453 143 A N 0.852 123.697 122.820 0.041 0.000 1.883 143 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 143 A C 2.026 179.435 177.584 -0.292 0.000 1.186 143 A CA 1.421 53.387 52.037 -0.118 0.000 0.624 143 A CB -0.922 17.994 19.000 -0.139 0.000 0.822 143 A HN 0.168 nan 8.150 nan 0.000 0.444 144 F N -0.194 119.625 119.950 -0.219 0.000 2.134 144 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 144 F C 2.409 178.118 175.800 -0.151 0.000 1.097 144 F CA 1.766 59.609 58.000 -0.262 0.000 1.264 144 F CB -0.376 38.386 39.000 -0.396 0.000 1.001 144 F HN 0.329 nan 8.300 nan 0.000 0.479 145 E N 0.631 120.890 120.200 0.099 0.000 2.038 145 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 145 E C 2.275 178.858 176.600 -0.029 0.000 1.000 145 E CA 1.642 58.070 56.400 0.046 0.000 0.803 145 E CB -0.293 29.440 29.700 0.055 0.000 0.750 145 E HN 0.350 nan 8.360 nan 0.000 0.448 146 I N 0.736 121.263 120.570 -0.071 0.000 2.151 146 I HA -0.324 3.845 4.170 -0.001 0.000 0.243 146 I C 2.335 178.338 176.117 -0.189 0.000 1.080 146 I CA 1.181 62.414 61.300 -0.112 0.000 1.339 146 I CB -0.220 37.720 38.000 -0.101 0.000 1.039 146 I HN 0.190 nan 8.210 nan 0.000 0.409 147 I N 0.216 120.602 120.570 -0.308 0.000 2.252 147 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 147 I C 2.699 178.709 176.117 -0.178 0.000 1.102 147 I CA 1.657 62.750 61.300 -0.345 0.000 1.385 147 I CB -0.380 37.308 38.000 -0.519 0.000 1.064 147 I HN 0.316 nan 8.210 nan 0.000 0.414 148 S N 0.604 116.243 115.700 -0.103 0.000 2.406 148 S HA -0.098 4.372 4.470 -0.001 0.000 0.228 148 S C 1.815 176.395 174.600 -0.034 0.000 1.020 148 S CA 0.803 58.980 58.200 -0.038 0.000 0.965 148 S CB -0.461 62.753 63.200 0.023 0.000 0.798 148 S HN 0.366 nan 8.310 nan 0.000 0.488 149 N N 2.949 121.624 118.700 -0.042 0.000 2.120 149 N HA 0.054 4.793 4.740 -0.001 0.000 0.188 149 N C 1.651 177.134 175.510 -0.044 0.000 1.024 149 N CA 1.545 54.574 53.050 -0.035 0.000 0.852 149 N CB -0.816 37.651 38.487 -0.033 0.000 1.003 149 N HN 0.653 nan 8.380 nan 0.000 0.424 150 A N 0.410 123.190 122.820 -0.066 0.000 2.252 150 A HA 0.062 4.382 4.320 -0.001 0.000 0.207 150 A C 0.600 178.149 177.584 -0.058 0.000 1.194 150 A CA 0.199 52.196 52.037 -0.066 0.000 0.809 150 A CB -0.292 18.655 19.000 -0.087 0.000 0.814 150 A HN 0.275 nan 8.150 nan 0.000 0.482 151 K N -2.101 118.269 120.400 -0.049 0.000 3.341 151 K HA -0.158 4.162 4.320 -0.001 0.000 0.305 151 K C 0.576 177.149 176.600 -0.044 0.000 1.270 151 K CA 0.501 56.766 56.287 -0.037 0.000 0.897 151 K CB -2.043 30.441 32.500 -0.027 0.000 1.264 151 K HN 0.671 nan 8.250 nan 0.000 0.468 152 G N 1.328 110.085 108.800 -0.071 0.000 2.390 152 G HA2 0.198 4.157 3.960 -0.001 0.000 0.270 152 G HA3 0.198 4.157 3.960 -0.001 0.000 0.270 152 G C -0.477 174.380 174.900 -0.072 0.000 1.211 152 G CA -0.285 44.765 45.100 -0.083 0.000 0.842 152 G HN 0.191 nan 8.290 nan 0.000 0.519 153 Q N 2.600 122.373 119.800 -0.045 0.000 2.421 153 Q HA 0.292 4.632 4.340 -0.001 0.000 0.242 153 Q C -0.257 175.722 176.000 -0.035 0.000 1.024 153 Q CA -0.572 55.220 55.803 -0.018 0.000 0.891 153 Q CB 0.996 29.738 28.738 0.008 0.000 1.222 153 Q HN 0.317 nan 8.270 nan 0.000 0.483 154 V N 5.100 124.972 119.914 -0.069 0.000 2.509 154 V HA -0.059 4.060 4.120 -0.001 0.000 0.297 154 V C 1.111 177.208 176.094 0.005 0.000 1.014 154 V CA 0.461 62.693 62.300 -0.113 0.000 1.127 154 V CB 0.620 32.284 31.823 -0.265 0.000 0.925 154 V HN 0.757 nan 8.190 nan 0.000 0.480 155 V N 1.845 121.758 119.914 -0.003 0.000 3.528 155 V HA 0.803 4.922 4.120 -0.001 0.000 0.294 155 V C 0.632 176.743 176.094 0.028 0.000 1.404 155 V CA 0.640 62.964 62.300 0.040 0.000 1.065 155 V CB -0.003 31.858 31.823 0.064 0.000 0.904 155 V HN 1.098 nan 8.190 nan 0.000 0.435 156 G N -0.834 107.959 108.800 -0.012 0.000 2.338 156 G HA2 0.481 4.441 3.960 -0.001 0.000 0.295 156 G HA3 0.481 4.441 3.960 -0.001 0.000 0.295 156 G C -1.530 173.328 174.900 -0.069 0.000 1.461 156 G CA 0.157 45.242 45.100 -0.024 0.000 0.817 156 G HN 0.607 nan 8.290 nan 0.000 0.556 157 S N -0.988 114.692 115.700 -0.034 0.000 2.546 157 S HA 0.814 5.283 4.470 -0.001 0.000 0.274 157 S C -1.311 173.276 174.600 -0.022 0.000 1.121 157 S CA -0.603 57.575 58.200 -0.036 0.000 0.887 157 S CB 1.456 64.676 63.200 0.033 0.000 1.094 157 S HN 1.297 nan 8.310 nan 0.000 0.474 158 I N 5.448 126.006 120.570 -0.020 0.000 2.619 158 I HA 0.654 4.824 4.170 -0.001 0.000 0.292 158 I C -1.038 175.145 176.117 0.110 0.000 1.100 158 I CA -1.071 60.251 61.300 0.036 0.000 1.043 158 I CB 1.353 39.379 38.000 0.043 0.000 1.239 158 I HN 0.835 nan 8.210 nan 0.000 0.420 159 I N 3.918 124.559 120.570 0.119 0.000 3.170 159 I HA 0.764 4.934 4.170 -0.001 0.000 0.312 159 I C 0.629 176.769 176.117 0.039 0.000 1.085 159 I CA -0.712 60.679 61.300 0.151 0.000 0.999 159 I CB 1.776 39.825 38.000 0.081 0.000 1.233 159 I HN 0.555 nan 8.210 nan 0.000 0.467 160 A N 1.646 124.452 122.820 -0.023 0.000 1.855 160 A HA 0.235 4.555 4.320 -0.001 0.000 0.213 160 A C 0.763 178.146 177.584 -0.335 0.000 1.195 160 A CA 1.112 52.947 52.037 -0.337 0.000 0.610 160 A CB -0.233 18.702 19.000 -0.108 0.000 0.837 160 A HN 0.624 nan 8.150 nan 0.000 0.444 161 L N 0.378 121.459 121.223 -0.237 0.000 2.343 161 L HA 0.501 4.841 4.340 -0.001 0.000 0.278 161 L C -1.487 175.288 176.870 -0.159 0.000 0.996 161 L CA -0.726 53.912 54.840 -0.337 0.000 0.831 161 L CB 1.667 43.242 42.059 -0.806 0.000 1.232 161 L HN 0.148 nan 8.230 nan 0.000 0.413 162 D N 3.898 124.238 120.400 -0.100 0.000 2.339 162 D HA 0.214 4.853 4.640 -0.001 0.000 0.241 162 D C 0.905 177.207 176.300 0.004 0.000 1.183 162 D CA -0.048 53.939 54.000 -0.022 0.000 0.859 162 D CB 1.056 41.859 40.800 0.005 0.000 1.067 162 D HN 0.611 nan 8.370 nan 0.000 0.484 163 R N 2.441 122.966 120.500 0.042 0.000 2.189 163 R HA -0.027 4.313 4.340 -0.001 0.000 0.218 163 R C 0.512 176.891 176.300 0.132 0.000 1.074 163 R CA 0.261 56.431 56.100 0.117 0.000 0.991 163 R CB -0.056 30.330 30.300 0.143 0.000 0.883 163 R HN 0.586 nan 8.270 nan 0.000 0.457 164 Q N 0.212 120.064 119.800 0.088 0.000 2.475 164 Q HA -0.195 4.144 4.340 -0.001 0.000 0.280 164 Q C -1.079 174.976 176.000 0.092 0.000 1.234 164 Q CA 0.734 56.583 55.803 0.078 0.000 0.873 164 Q CB -1.241 27.538 28.738 0.069 0.000 1.256 164 Q HN 0.451 nan 8.270 nan 0.000 0.475 165 E N 0.172 120.431 120.200 0.099 0.000 2.191 165 E HA 0.386 4.736 4.350 -0.001 0.000 0.278 165 E C 0.077 176.721 176.600 0.073 0.000 0.972 165 E CA -0.456 56.003 56.400 0.099 0.000 0.804 165 E CB 1.412 31.180 29.700 0.113 0.000 1.110 165 E HN 0.222 nan 8.360 nan 0.000 0.394 166 V N 1.377 121.332 119.914 0.068 0.000 2.673 166 V HA -0.030 4.090 4.120 -0.001 0.000 0.303 166 V C 1.070 177.198 176.094 0.056 0.000 1.046 166 V CA -0.251 62.081 62.300 0.052 0.000 1.126 166 V CB 0.971 32.818 31.823 0.039 0.000 0.934 166 V HN 0.605 nan 8.190 nan 0.000 0.487 167 V N 2.780 122.720 119.914 0.043 0.000 2.548 167 V HA -0.051 4.068 4.120 -0.001 0.000 0.249 167 V C 1.496 177.615 176.094 0.040 0.000 1.055 167 V CA 2.084 64.408 62.300 0.041 0.000 1.065 167 V CB -0.034 31.808 31.823 0.032 0.000 0.681 167 V HN 0.990 nan 8.190 nan 0.000 0.462 168 S N -0.906 114.816 115.700 0.036 0.000 2.451 168 S HA 0.276 4.746 4.470 -0.001 0.000 0.301 168 S C 1.212 175.839 174.600 0.044 0.000 1.116 168 S CA -0.245 57.976 58.200 0.035 0.000 1.093 168 S CB 1.609 64.823 63.200 0.022 0.000 1.017 168 S HN 0.475 nan 8.310 nan 0.000 0.482 169 T N 2.728 117.315 114.554 0.056 0.000 2.622 169 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 169 T C 0.343 175.063 174.700 0.032 0.000 1.047 169 T CA 1.213 63.355 62.100 0.070 0.000 1.159 169 T CB -0.279 68.638 68.868 0.082 0.000 0.863 169 T HN 0.636 nan 8.240 nan 0.000 0.422 170 D N 2.374 122.788 120.400 0.023 0.000 2.994 170 D HA 0.230 4.870 4.640 -0.001 0.000 0.240 170 D C -0.357 175.945 176.300 0.004 0.000 1.195 170 D CA 0.245 54.249 54.000 0.008 0.000 0.957 170 D CB 0.082 40.888 40.800 0.009 0.000 1.105 170 D HN 0.313 nan 8.370 nan 0.000 0.477 171 D N 0.427 120.828 120.400 0.002 0.000 3.117 171 D HA 0.006 4.646 4.640 -0.001 0.000 0.241 171 D C 0.912 177.209 176.300 -0.005 0.000 1.385 171 D CA -0.365 53.634 54.000 -0.002 0.000 0.855 171 D CB 0.182 40.984 40.800 0.003 0.000 1.498 171 D HN -0.201 nan 8.370 nan 0.000 0.584 172 K N -0.012 120.378 120.400 -0.017 0.000 2.211 172 K HA -0.086 4.234 4.320 -0.001 0.000 0.204 172 K C 0.805 177.394 176.600 -0.018 0.000 1.047 172 K CA 0.949 57.220 56.287 -0.027 0.000 0.935 172 K CB 0.377 32.850 32.500 -0.046 0.000 0.728 172 K HN 0.257 nan 8.250 nan 0.000 0.452 173 E N -0.104 120.088 120.200 -0.013 0.000 2.465 173 E HA 0.056 4.405 4.350 -0.001 0.000 0.191 173 E C 0.739 177.336 176.600 -0.004 0.000 1.053 173 E CA -0.004 56.390 56.400 -0.009 0.000 0.869 173 E CB 0.277 29.971 29.700 -0.010 0.000 0.977 173 E HN 0.244 nan 8.360 nan 0.000 0.483 174 G N 0.845 109.645 108.800 -0.001 0.000 2.684 174 G HA2 0.329 4.289 3.960 -0.001 0.000 0.255 174 G HA3 0.329 4.289 3.960 -0.001 0.000 0.255 174 G C 0.100 175.004 174.900 0.008 0.000 1.219 174 G CA -0.540 44.562 45.100 0.003 0.000 0.901 174 G HN 0.061 nan 8.290 nan 0.000 0.548 175 L N 0.142 121.371 121.223 0.009 0.000 2.421 175 L HA 0.346 4.686 4.340 -0.001 0.000 0.263 175 L C 1.295 178.179 176.870 0.023 0.000 1.122 175 L CA -0.726 54.122 54.840 0.014 0.000 0.804 175 L CB 1.386 43.450 42.059 0.009 0.000 1.150 175 L HN 0.704 nan 8.230 nan 0.000 0.457 176 S N 0.736 116.453 115.700 0.029 0.000 2.641 176 S HA 0.319 4.789 4.470 -0.001 0.000 0.261 176 S C 1.083 175.708 174.600 0.041 0.000 1.257 176 S CA -0.116 58.107 58.200 0.040 0.000 0.983 176 S CB 1.130 64.356 63.200 0.045 0.000 0.990 176 S HN 0.688 nan 8.310 nan 0.000 0.572 177 A N 1.144 123.993 122.820 0.049 0.000 1.865 177 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 177 A C 2.499 180.118 177.584 0.060 0.000 1.191 177 A CA 2.461 54.530 52.037 0.054 0.000 0.623 177 A CB -2.218 16.817 19.000 0.059 0.000 0.826 177 A HN 1.172 nan 8.150 nan 0.000 0.444 178 T N -2.199 112.391 114.554 0.060 0.000 2.788 178 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 178 T C 1.904 176.639 174.700 0.060 0.000 1.044 178 T CA 1.677 63.816 62.100 0.065 0.000 1.139 178 T CB -0.453 68.448 68.868 0.056 0.000 0.867 178 T HN 0.586 nan 8.240 nan 0.000 0.454 179 Q N 0.536 120.363 119.800 0.046 0.000 2.079 179 Q HA -0.054 4.286 4.340 -0.001 0.000 0.200 179 Q C 2.694 178.710 176.000 0.027 0.000 0.974 179 Q CA 1.795 57.619 55.803 0.035 0.000 0.840 179 Q CB -0.446 28.308 28.738 0.027 0.000 0.898 179 Q HN 0.567 nan 8.270 nan 0.000 0.430 180 T N 0.424 114.993 114.554 0.025 0.000 2.652 180 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 180 T C 1.975 176.677 174.700 0.004 0.000 1.039 180 T CA 1.510 63.615 62.100 0.007 0.000 1.153 180 T CB -0.326 68.549 68.868 0.012 0.000 0.863 180 T HN 0.053 nan 8.240 nan 0.000 0.428 181 V N 1.179 121.125 119.914 0.054 0.000 2.261 181 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 181 V C 2.721 178.892 176.094 0.129 0.000 1.047 181 V CA 2.039 64.411 62.300 0.119 0.000 1.015 181 V CB -0.937 30.990 31.823 0.173 0.000 0.642 181 V HN 0.515 nan 8.190 nan 0.000 0.446 182 S N -0.875 114.886 115.700 0.101 0.000 2.387 182 S HA -0.296 4.173 4.470 -0.001 0.000 0.230 182 S C 2.135 176.764 174.600 0.049 0.000 1.035 182 S CA 2.197 60.451 58.200 0.090 0.000 1.014 182 S CB -0.282 62.958 63.200 0.068 0.000 0.836 182 S HN 0.593 nan 8.310 nan 0.000 0.466 183 K N 0.599 121.003 120.400 0.007 0.000 2.031 183 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 183 K C 2.386 178.929 176.600 -0.095 0.000 1.049 183 K CA 1.069 57.337 56.287 -0.032 0.000 0.939 183 K CB -0.267 32.212 32.500 -0.036 0.000 0.717 183 K HN 0.294 nan 8.250 nan 0.000 0.438 184 K N -0.332 119.961 120.400 -0.178 0.000 2.057 184 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 184 K C 1.262 177.545 176.600 -0.530 0.000 1.049 184 K CA 1.529 57.570 56.287 -0.410 0.000 0.931 184 K CB 0.001 32.133 32.500 -0.614 0.000 0.714 184 K HN 0.182 nan 8.250 nan 0.000 0.440 185 Y N -0.700 119.504 120.300 -0.159 0.000 2.458 185 Y HA 0.247 4.797 4.550 -0.001 0.000 0.256 185 Y C 1.090 176.974 175.900 -0.027 0.000 1.159 185 Y CA 0.240 58.258 58.100 -0.138 0.000 1.261 185 Y CB 0.943 39.252 38.460 -0.253 0.000 1.119 185 Y HN 0.289 nan 8.280 nan 0.000 0.524 186 G N 1.778 110.624 108.800 0.077 0.000 2.198 186 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 186 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 186 G C 0.058 175.016 174.900 0.095 0.000 1.025 186 G CA 0.673 45.813 45.100 0.066 0.000 0.769 186 G HN 0.523 nan 8.290 nan 0.000 0.507 187 I N -3.102 117.545 120.570 0.128 0.000 2.785 187 I HA 0.826 4.995 4.170 -0.001 0.000 0.302 187 I C -2.384 173.791 176.117 0.098 0.000 1.069 187 I CA -3.436 57.937 61.300 0.121 0.000 1.045 187 I CB 2.375 40.474 38.000 0.166 0.000 1.236 187 I HN -0.107 nan 8.210 nan 0.000 0.429 188 P HA 0.140 nan 4.420 nan 0.000 0.276 188 P C -0.697 176.638 177.300 0.058 0.000 1.230 188 P CA -0.165 62.970 63.100 0.058 0.000 0.776 188 P CB 1.524 33.250 31.700 0.043 0.000 0.888 189 V N 4.975 124.924 119.914 0.058 0.000 2.284 189 V HA 0.204 4.323 4.120 -0.001 0.000 0.274 189 V C 0.700 176.815 176.094 0.035 0.000 1.023 189 V CA -0.536 61.797 62.300 0.055 0.000 0.808 189 V CB 0.506 32.375 31.823 0.077 0.000 1.035 189 V HN 0.403 nan 8.190 nan 0.000 0.445 190 L N 3.706 124.940 121.223 0.019 0.000 2.466 190 L HA 0.660 4.999 4.340 -0.001 0.000 0.257 190 L C 0.551 177.418 176.870 -0.005 0.000 1.189 190 L CA 0.199 55.043 54.840 0.006 0.000 0.813 190 L CB 1.208 43.263 42.059 -0.007 0.000 1.118 190 L HN 0.771 nan 8.230 nan 0.000 0.471 191 S N -0.630 115.048 115.700 -0.036 0.000 2.537 191 S HA 0.465 4.934 4.470 -0.001 0.000 0.270 191 S C 0.435 174.929 174.600 -0.177 0.000 1.142 191 S CA -0.880 57.260 58.200 -0.100 0.000 0.870 191 S CB 1.256 64.404 63.200 -0.086 0.000 1.112 191 S HN 0.502 nan 8.310 nan 0.000 0.466 192 I N 0.992 121.358 120.570 -0.340 0.000 2.142 192 I HA -0.064 4.106 4.170 -0.001 0.000 0.240 192 I C 0.792 176.651 176.117 -0.430 0.000 1.078 192 I CA 1.418 62.462 61.300 -0.427 0.000 1.343 192 I CB -0.231 37.215 38.000 -0.923 0.000 1.046 192 I HN 0.694 nan 8.210 nan 0.000 0.405 193 V N -3.697 115.966 119.914 -0.418 0.000 3.130 193 V HA 0.634 4.753 4.120 -0.001 0.000 0.310 193 V C -0.515 175.525 176.094 -0.090 0.000 1.158 193 V CA -0.797 61.319 62.300 -0.307 0.000 1.029 193 V CB 1.758 33.463 31.823 -0.197 0.000 1.057 193 V HN 0.013 nan 8.190 nan 0.000 0.436 194 S N 0.555 116.384 115.700 0.214 0.000 2.726 194 S HA 0.613 5.083 4.470 -0.001 0.000 0.308 194 S C 0.505 175.137 174.600 0.053 0.000 1.115 194 S CA -0.318 57.963 58.200 0.134 0.000 0.965 194 S CB 1.672 64.971 63.200 0.165 0.000 1.145 194 S HN 1.040 nan 8.310 nan 0.000 0.532 195 L N 1.773 122.990 121.223 -0.010 0.000 2.131 195 L HA 0.079 4.419 4.340 -0.001 0.000 0.210 195 L C 1.819 178.664 176.870 -0.042 0.000 1.092 195 L CA 1.523 56.332 54.840 -0.052 0.000 0.759 195 L CB -0.558 41.517 42.059 0.027 0.000 0.903 195 L HN 0.816 nan 8.230 nan 0.000 0.435 196 I N -1.212 119.311 120.570 -0.079 0.000 2.361 196 I HA -0.357 3.812 4.170 -0.001 0.000 0.251 196 I C 2.120 178.126 176.117 -0.186 0.000 1.133 196 I CA 1.455 62.665 61.300 -0.150 0.000 1.413 196 I CB -0.150 37.718 38.000 -0.221 0.000 1.073 196 I HN 0.452 nan 8.210 nan 0.000 0.424 197 H N 0.505 119.562 119.070 -0.021 0.000 2.389 197 H HA -0.088 4.468 4.556 0.000 0.000 0.299 197 H C 2.247 177.585 175.328 0.016 0.000 1.081 197 H CA 1.730 57.769 56.048 -0.015 0.000 1.345 197 H CB 0.046 29.776 29.762 -0.054 0.000 1.393 197 H HN 0.255 nan 8.280 nan 0.000 0.520 198 I N 0.620 121.243 120.570 0.088 0.000 2.127 198 I HA -0.272 3.898 4.170 -0.001 0.000 0.241 198 I C 2.220 178.402 176.117 0.109 0.000 1.075 198 I CA 1.544 62.890 61.300 0.077 0.000 1.334 198 I CB -0.781 37.199 38.000 -0.034 0.000 1.040 198 I HN 0.297 nan 8.210 nan 0.000 0.405 199 I N 0.794 121.391 120.570 0.045 0.000 2.194 199 I HA -0.324 3.846 4.170 -0.001 0.000 0.246 199 I C 2.577 178.715 176.117 0.035 0.000 1.093 199 I CA 1.764 63.081 61.300 0.028 0.000 1.355 199 I CB -0.610 37.398 38.000 0.013 0.000 1.046 199 I HN 0.289 nan 8.210 nan 0.000 0.413 200 T N -0.471 114.113 114.554 0.050 0.000 2.777 200 T HA -0.235 4.114 4.350 -0.001 0.000 0.266 200 T C 1.755 176.503 174.700 0.081 0.000 1.040 200 T CA 1.331 63.461 62.100 0.050 0.000 1.141 200 T CB -0.403 68.496 68.868 0.052 0.000 0.868 200 T HN 0.397 nan 8.240 nan 0.000 0.444 201 Y N 1.424 121.728 120.300 0.006 0.000 2.293 201 Y HA 0.081 4.630 4.550 -0.001 0.000 0.291 201 Y C 1.764 177.653 175.900 -0.018 0.000 1.137 201 Y CA 0.927 59.031 58.100 0.007 0.000 1.202 201 Y CB -0.359 38.122 38.460 0.034 0.000 0.990 201 Y HN 0.122 nan 8.280 nan 0.000 0.537 202 L N 0.610 121.865 121.223 0.053 0.000 2.552 202 L HA -0.042 4.298 4.340 -0.001 0.000 0.227 202 L C 0.599 177.393 176.870 -0.126 0.000 1.146 202 L CA 0.295 55.093 54.840 -0.069 0.000 0.858 202 L CB -0.447 41.553 42.059 -0.097 0.000 0.969 202 L HN 0.124 nan 8.230 nan 0.000 0.451 203 E N 0.732 120.869 120.200 -0.104 0.000 2.351 203 E HA 0.220 4.570 4.350 -0.001 0.000 0.266 203 E C 1.103 177.633 176.600 -0.116 0.000 1.031 203 E CA 0.854 57.200 56.400 -0.091 0.000 0.911 203 E CB 0.380 30.043 29.700 -0.061 0.000 0.986 203 E HN 0.273 nan 8.360 nan 0.000 0.446 204 G N 4.691 113.434 108.800 -0.095 0.000 2.179 204 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.260 204 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.260 204 G C 1.121 175.959 174.900 -0.104 0.000 0.977 204 G CA 0.531 45.577 45.100 -0.091 0.000 0.641 204 G HN 0.581 nan 8.290 nan 0.000 0.533 205 R N -0.804 119.619 120.500 -0.128 0.000 2.225 205 R HA 0.509 4.849 4.340 -0.001 0.000 0.194 205 R C 1.033 177.275 176.300 -0.097 0.000 0.957 205 R CA 0.605 56.633 56.100 -0.121 0.000 1.042 205 R CB 0.336 30.539 30.300 -0.162 0.000 1.004 205 R HN 0.485 nan 8.270 nan 0.000 0.509 206 I N -0.505 120.003 120.570 -0.104 0.000 3.108 206 I HA 0.256 4.426 4.170 -0.001 0.000 0.312 206 I C -0.004 176.074 176.117 -0.066 0.000 1.095 206 I CA -0.945 60.302 61.300 -0.088 0.000 1.000 206 I CB 2.367 40.293 38.000 -0.123 0.000 1.229 206 I HN -0.098 nan 8.210 nan 0.000 0.454 207 T N 1.282 115.807 114.554 -0.049 0.000 2.862 207 T HA 0.386 4.736 4.350 -0.001 0.000 0.276 207 T C 0.272 174.954 174.700 -0.031 0.000 0.974 207 T CA -0.591 61.487 62.100 -0.035 0.000 0.966 207 T CB 1.043 69.896 68.868 -0.025 0.000 1.072 207 T HN 0.661 nan 8.240 nan 0.000 0.538 208 A N 1.361 124.168 122.820 -0.021 0.000 2.993 208 A HA 0.268 4.587 4.320 -0.001 0.000 0.281 208 A C 1.077 178.657 177.584 -0.006 0.000 1.847 208 A CA -0.042 51.988 52.037 -0.013 0.000 1.470 208 A CB -1.037 17.958 19.000 -0.008 0.000 1.028 208 A HN 0.925 nan 8.150 nan 0.000 0.604 209 E N 0.067 120.263 120.200 -0.006 0.000 3.902 209 E HA 0.001 4.351 4.350 -0.001 0.000 0.247 209 E C 0.951 177.558 176.600 0.010 0.000 1.284 209 E CA 0.166 56.567 56.400 0.002 0.000 1.773 209 E CB -0.122 29.576 29.700 -0.004 0.000 1.684 209 E HN 0.429 nan 8.360 nan 0.000 0.762 210 E N 1.495 121.694 120.200 -0.002 0.000 2.190 210 E HA -0.031 4.319 4.350 -0.001 0.000 0.191 210 E C 1.845 178.444 176.600 -0.002 0.000 0.978 210 E CA 0.920 57.323 56.400 0.006 0.000 0.839 210 E CB 0.122 29.811 29.700 -0.018 0.000 0.787 210 E HN 0.098 nan 8.360 nan 0.000 0.473 211 K N 1.770 122.152 120.400 -0.029 0.000 2.074 211 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 211 K C 2.138 178.746 176.600 0.014 0.000 1.048 211 K CA 2.113 58.385 56.287 -0.025 0.000 0.926 211 K CB -0.345 32.133 32.500 -0.037 0.000 0.713 211 K HN 0.129 nan 8.250 nan 0.000 0.444 212 S N 0.189 115.902 115.700 0.021 0.000 2.343 212 S HA -0.218 4.252 4.470 -0.001 0.000 0.219 212 S C 2.037 176.680 174.600 0.072 0.000 1.033 212 S CA 1.379 59.603 58.200 0.039 0.000 1.014 212 S CB -0.589 62.630 63.200 0.032 0.000 0.915 212 S HN 0.416 nan 8.310 nan 0.000 0.435 213 K N 0.771 121.219 120.400 0.080 0.000 2.097 213 K HA -0.177 4.143 4.320 -0.001 0.000 0.214 213 K C 2.098 178.805 176.600 0.180 0.000 1.052 213 K CA 2.260 58.620 56.287 0.121 0.000 0.932 213 K CB -0.559 32.007 32.500 0.110 0.000 0.716 213 K HN 0.561 nan 8.250 nan 0.000 0.455 214 I N 0.163 120.829 120.570 0.160 0.000 2.286 214 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 214 I C 2.151 178.409 176.117 0.234 0.000 1.104 214 I CA 1.104 62.529 61.300 0.209 0.000 1.397 214 I CB -0.198 37.890 38.000 0.147 0.000 1.072 214 I HN 0.183 nan 8.210 nan 0.000 0.417 215 E N 0.638 120.927 120.200 0.147 0.000 2.110 215 E HA -0.251 4.099 4.350 -0.001 0.000 0.193 215 E C 2.071 178.747 176.600 0.127 0.000 0.988 215 E CA 1.056 57.526 56.400 0.116 0.000 0.804 215 E CB -0.004 29.735 29.700 0.065 0.000 0.745 215 E HN 0.562 nan 8.360 nan 0.000 0.458 216 Q N -0.997 118.888 119.800 0.140 0.000 2.435 216 Q HA -0.106 4.234 4.340 -0.001 0.000 0.207 216 Q C 1.343 177.450 176.000 0.178 0.000 0.956 216 Q CA 0.527 56.402 55.803 0.121 0.000 0.917 216 Q CB 0.110 28.911 28.738 0.104 0.000 0.997 216 Q HN 0.383 nan 8.270 nan 0.000 0.497 217 Y N 0.262 120.652 120.300 0.149 0.000 2.347 217 Y HA -0.065 4.485 4.550 -0.000 0.000 0.294 217 Y C 1.807 177.853 175.900 0.244 0.000 1.117 217 Y CA 0.359 58.611 58.100 0.254 0.000 1.184 217 Y CB 0.185 38.816 38.460 0.285 0.000 1.047 217 Y HN 0.085 nan 8.280 nan 0.000 0.546 218 L N 0.929 122.327 121.223 0.292 0.000 2.083 218 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 218 L C 2.288 179.178 176.870 0.033 0.000 1.083 218 L CA 1.874 56.812 54.840 0.163 0.000 0.752 218 L CB -0.903 41.249 42.059 0.155 0.000 0.899 218 L HN 0.343 nan 8.230 nan 0.000 0.433 219 Q N -1.353 118.457 119.800 0.016 0.000 1.993 219 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 219 Q C 2.031 177.954 176.000 -0.127 0.000 0.984 219 Q CA 2.827 58.607 55.803 -0.038 0.000 0.837 219 Q CB -0.207 28.517 28.738 -0.023 0.000 0.902 219 Q HN 0.516 nan 8.270 nan 0.000 0.423 220 T N -0.762 113.659 114.554 -0.223 0.000 2.746 220 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 220 T C 0.858 175.177 174.700 -0.636 0.000 1.039 220 T CA 1.594 63.397 62.100 -0.496 0.000 1.142 220 T CB -0.199 68.237 68.868 -0.720 0.000 0.866 220 T HN 0.378 nan 8.240 nan 0.000 0.444 221 Y N 0.207 120.338 120.300 -0.283 0.000 2.430 221 Y HA 0.440 4.990 4.550 0.000 0.000 0.248 221 Y C 1.637 177.440 175.900 -0.161 0.000 1.108 221 Y CA -0.944 56.984 58.100 -0.286 0.000 1.264 221 Y CB 0.303 38.432 38.460 -0.551 0.000 1.172 221 Y HN 0.147 nan 8.280 nan 0.000 0.520 222 G N 0.965 109.764 108.800 -0.003 0.000 2.467 222 G HA2 0.474 4.434 3.960 -0.001 0.000 0.257 222 G HA3 0.474 4.434 3.960 -0.001 0.000 0.257 222 G C -0.304 174.607 174.900 0.019 0.000 1.227 222 G CA -0.109 45.012 45.100 0.036 0.000 0.835 222 G HN 0.278 nan 8.290 nan 0.000 0.556 223 A N 1.647 124.486 122.820 0.031 0.000 2.322 223 A HA 0.661 4.981 4.320 -0.001 0.000 0.269 223 A C 0.942 178.533 177.584 0.013 0.000 1.094 223 A CA -0.301 51.748 52.037 0.020 0.000 0.807 223 A CB 0.406 19.422 19.000 0.027 0.000 1.047 223 A HN 1.127 nan 8.150 nan 0.000 0.487 224 S N 0.850 116.553 115.700 0.005 0.000 2.593 224 S HA 0.536 5.006 4.470 -0.001 0.000 0.269 224 S C 0.732 175.335 174.600 0.006 0.000 1.334 224 S CA -0.260 57.941 58.200 0.002 0.000 1.015 224 S CB 0.779 63.978 63.200 -0.002 0.000 0.912 224 S HN 1.413 nan 8.310 nan 0.000 0.541 225 A N 0.000 122.822 122.820 0.003 0.000 2.254 225 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 225 A CA 0.000 52.041 52.037 0.006 0.000 0.836 225 A CB 0.000 19.002 19.000 0.003 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486