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 2fk0_1_C DATA FIRST_RESID 10 DATA SEQUENCE GDQICIGYHN NSTEQVDTIX XMEKNTVTHA QDILEKKHNG KLcLDGVKPL DATA SEQUENCE ILRDcSVAGW LLGNPMcDEF INPEWSYIVE KANPVNLcYP GDFNDYEELK DATA SEQUENCE HLLSRINHFE KIQIISSWSS HEALGVSSAc PYQGKSSFFR NVVWLIKKNS DATA SEQUENCE TYPTIKRSYN NTNQEDLLVL WGIHHPNDAA EQTKLYQNPT TYISVGTSTL DATA SEQUENCE NQRLVPRIAT RSKVNGQSGR MEFFWTILKP NDAINFESNG NFIAPEYAYK DATA SEQUENCE IVKKDSTIMK SELEYGNcNT KcQTPMGAIN SSMPFHNIHP LTIGEcPKYV DATA SEQUENCE KSNRLVLATG LRNSP 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.900 174.900 0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 D N 0.205 120.605 120.400 0.001 0.000 2.457 11 D HA 0.505 5.145 4.640 0.001 0.000 0.240 11 D C -0.597 175.703 176.300 0.001 0.000 1.041 11 D CA -0.187 53.814 54.000 0.000 0.000 0.861 11 D CB 2.585 43.386 40.800 0.001 0.000 1.394 11 D HN 0.337 nan 8.370 nan 0.000 0.473 12 Q N 0.659 120.460 119.800 0.000 0.000 2.348 12 Q HA 0.682 5.022 4.340 0.001 0.000 0.271 12 Q C -0.676 175.325 176.000 0.001 0.000 1.067 12 Q CA -0.755 55.049 55.803 0.001 0.000 0.839 12 Q CB 2.927 31.665 28.738 -0.001 0.000 1.354 12 Q HN 0.364 nan 8.270 nan 0.000 0.447 13 I N 0.649 121.221 120.570 0.003 0.000 2.582 13 I HA 0.433 4.604 4.170 0.001 0.000 0.292 13 I C -1.141 174.979 176.117 0.005 0.000 1.066 13 I CA -0.790 60.512 61.300 0.004 0.000 1.053 13 I CB 1.959 39.962 38.000 0.006 0.000 1.241 13 I HN 0.591 nan 8.210 nan 0.000 0.421 14 C N 6.317 125.619 119.300 0.003 0.000 2.408 14 C HA 0.578 5.039 4.460 0.001 0.000 0.321 14 C C -0.077 174.918 174.990 0.008 0.000 1.245 14 C CA -0.617 58.404 59.018 0.004 0.000 1.523 14 C CB 1.005 28.743 27.740 -0.005 0.000 2.178 14 C HN 0.443 nan 8.230 nan 0.000 0.488 15 I N 3.106 123.688 120.570 0.019 0.000 2.342 15 I HA 0.635 4.806 4.170 0.001 0.000 0.291 15 I C 0.874 177.014 176.117 0.038 0.000 1.010 15 I CA 0.960 62.280 61.300 0.033 0.000 1.308 15 I CB 0.779 38.806 38.000 0.045 0.000 1.400 15 I HN 0.845 nan 8.210 nan 0.000 0.488 16 G N 4.543 113.364 108.800 0.035 0.000 2.766 16 G HA2 0.696 4.657 3.960 0.001 0.000 0.288 16 G HA3 0.696 4.657 3.960 0.001 0.000 0.288 16 G C -1.717 173.233 174.900 0.083 0.000 1.408 16 G CA -0.571 44.526 45.100 -0.006 0.000 0.852 16 G HN 0.479 nan 8.290 nan 0.000 0.487 17 Y N -2.065 118.257 120.300 0.036 0.000 2.598 17 Y HA 0.779 5.329 4.550 0.001 0.000 0.340 17 Y C 0.411 176.363 175.900 0.086 0.000 1.038 17 Y CA -1.411 56.725 58.100 0.060 0.000 1.100 17 Y CB 0.746 39.233 38.460 0.045 0.000 1.281 17 Y HN 0.783 nan 8.280 nan 0.000 0.488 18 H N 1.306 120.492 119.070 0.193 0.000 2.355 18 H HA 0.383 4.939 4.556 0.001 0.000 0.367 18 H C -0.503 174.883 175.328 0.096 0.000 1.912 18 H CA 0.922 57.031 56.048 0.102 0.000 1.424 18 H CB 0.488 30.323 29.762 0.122 0.000 1.612 18 H HN 0.940 nan 8.280 nan 0.000 0.557 19 N N -1.101 117.347 118.700 -0.421 0.000 3.395 19 N HA 0.024 4.765 4.740 0.001 0.000 0.293 19 N C -1.266 174.181 175.510 -0.104 0.000 1.489 19 N CA -0.431 52.499 53.050 -0.200 0.000 0.871 19 N CB -0.220 38.247 38.487 -0.034 0.000 1.649 19 N HN 0.582 nan 8.380 nan 0.000 0.501 20 N N -1.168 117.505 118.700 -0.045 0.000 2.410 20 N HA 0.112 4.852 4.740 0.001 0.000 0.231 20 N C -0.600 174.893 175.510 -0.027 0.000 1.172 20 N CA -0.290 52.741 53.050 -0.032 0.000 0.849 20 N CB -0.353 38.126 38.487 -0.013 0.000 1.116 20 N HN 0.516 nan 8.380 nan 0.000 0.485 21 S N -0.006 115.667 115.700 -0.045 0.000 2.565 21 S HA 0.313 4.783 4.470 0.001 0.000 0.274 21 S C 0.812 175.390 174.600 -0.037 0.000 1.309 21 S CA -0.319 57.857 58.200 -0.040 0.000 1.043 21 S CB 0.470 63.628 63.200 -0.070 0.000 0.939 21 S HN 0.479 nan 8.310 nan 0.000 0.504 22 T N 0.851 115.391 114.554 -0.023 0.000 3.145 22 T HA 0.349 4.699 4.350 0.001 0.000 0.281 22 T C -0.061 174.629 174.700 -0.016 0.000 1.003 22 T CA -0.446 61.642 62.100 -0.020 0.000 0.901 22 T CB -0.161 68.699 68.868 -0.014 0.000 1.112 22 T HN 0.640 nan 8.240 nan 0.000 0.535 23 E N 2.269 122.460 120.200 -0.015 0.000 2.257 23 E HA 0.191 4.542 4.350 0.001 0.000 0.278 23 E C -0.162 176.431 176.600 -0.012 0.000 1.049 23 E CA -0.031 56.363 56.400 -0.009 0.000 0.876 23 E CB 0.793 30.493 29.700 0.000 0.000 1.035 23 E HN 0.536 nan 8.360 nan 0.000 0.419 24 Q N 1.226 121.020 119.800 -0.010 0.000 2.260 24 Q HA 0.510 4.850 4.340 0.001 0.000 0.238 24 Q C -0.697 175.298 176.000 -0.010 0.000 0.948 24 Q CA -0.522 55.274 55.803 -0.012 0.000 0.895 24 Q CB 1.926 30.656 28.738 -0.013 0.000 1.218 24 Q HN 0.252 nan 8.270 nan 0.000 0.470 25 V N 1.038 120.945 119.914 -0.012 0.000 3.049 25 V HA 0.287 4.408 4.120 0.001 0.000 0.309 25 V C -1.377 174.708 176.094 -0.015 0.000 1.148 25 V CA -0.793 61.500 62.300 -0.011 0.000 0.990 25 V CB 2.627 34.446 31.823 -0.007 0.000 1.039 25 V HN 0.739 nan 8.190 nan 0.000 0.430 26 D N 1.048 121.438 120.400 -0.017 0.000 2.228 26 D HA 0.737 5.378 4.640 0.001 0.000 0.247 26 D C -0.427 175.861 176.300 -0.020 0.000 0.995 26 D CA 0.015 54.003 54.000 -0.020 0.000 0.903 26 D CB 2.116 42.901 40.800 -0.025 0.000 1.205 26 D HN 0.523 nan 8.370 nan 0.000 0.459 27 T N 1.122 115.664 114.554 -0.020 0.000 2.903 27 T HA 0.315 4.665 4.350 0.001 0.000 0.299 27 T C 0.477 175.165 174.700 -0.020 0.000 1.093 27 T CA -0.627 61.462 62.100 -0.019 0.000 1.002 27 T CB 1.281 70.137 68.868 -0.019 0.000 1.127 27 T HN 0.120 nan 8.240 nan 0.000 0.488 32 E N 0.927 121.116 120.200 -0.017 0.000 2.308 32 E HA 0.474 4.824 4.350 0.001 0.000 0.275 32 E C -1.243 175.346 176.600 -0.018 0.000 0.890 32 E CA -0.657 55.733 56.400 -0.017 0.000 0.754 32 E CB 2.862 32.552 29.700 -0.017 0.000 1.207 32 E HN 0.019 nan 8.360 nan 0.000 0.426 33 K N 1.907 122.297 120.400 -0.017 0.000 2.166 33 K HA 0.413 4.734 4.320 0.001 0.000 0.245 33 K C -0.750 175.840 176.600 -0.016 0.000 0.967 33 K CA -1.027 55.249 56.287 -0.017 0.000 0.863 33 K CB 0.923 33.413 32.500 -0.017 0.000 1.107 33 K HN 0.455 nan 8.250 nan 0.000 0.436 34 N N 1.164 119.854 118.700 -0.016 0.000 3.918 34 N HA -0.140 4.601 4.740 0.001 0.000 0.312 34 N C -1.471 174.031 175.510 -0.015 0.000 2.132 34 N CA 0.923 53.964 53.050 -0.015 0.000 3.031 34 N CB -0.425 38.054 38.487 -0.014 0.000 0.348 34 N HN 0.681 nan 8.380 nan 0.000 0.832 35 T N 0.417 114.961 114.554 -0.018 0.000 2.971 35 T HA 0.710 5.061 4.350 0.001 0.000 0.304 35 T C -0.254 174.429 174.700 -0.028 0.000 1.038 35 T CA -0.691 61.396 62.100 -0.022 0.000 1.007 35 T CB 2.247 71.102 68.868 -0.021 0.000 1.055 35 T HN 0.248 nan 8.240 nan 0.000 0.451 36 V N 1.963 121.855 119.914 -0.037 0.000 2.962 36 V HA 0.386 4.507 4.120 0.001 0.000 0.313 36 V C 1.229 177.264 176.094 -0.099 0.000 1.099 36 V CA -0.806 61.465 62.300 -0.048 0.000 0.971 36 V CB 2.343 34.150 31.823 -0.026 0.000 1.028 36 V HN 1.075 nan 8.190 nan 0.000 0.430 37 T N 0.872 115.329 114.554 -0.161 0.000 2.701 37 T HA 0.010 4.361 4.350 0.001 0.000 0.263 37 T C 0.382 174.695 174.700 -0.645 0.000 1.040 37 T CA 1.318 63.170 62.100 -0.414 0.000 1.147 37 T CB -0.165 68.421 68.868 -0.469 0.000 0.865 37 T HN 0.736 nan 8.240 nan 0.000 0.426 38 H N -0.236 118.866 119.070 0.054 0.000 2.851 38 H HA 0.764 5.321 4.556 0.001 0.000 0.372 38 H C -0.727 174.618 175.328 0.029 0.000 1.158 38 H CA -1.000 55.074 56.048 0.042 0.000 1.159 38 H CB 1.991 31.780 29.762 0.044 0.000 1.757 38 H HN 0.392 nan 8.280 nan 0.000 0.546 39 A N 1.453 124.357 122.820 0.139 0.000 2.594 39 A HA 0.512 4.833 4.320 0.001 0.000 0.291 39 A C -1.292 176.333 177.584 0.068 0.000 1.105 39 A CA -0.705 51.381 52.037 0.081 0.000 0.694 39 A CB 2.723 21.750 19.000 0.046 0.000 1.291 39 A HN 0.577 nan 8.150 nan 0.000 0.410 40 Q N 0.783 120.614 119.800 0.052 0.000 2.292 40 Q HA 0.467 4.807 4.340 0.001 0.000 0.270 40 Q C -1.599 174.427 176.000 0.043 0.000 1.024 40 Q CA -0.400 55.430 55.803 0.046 0.000 0.768 40 Q CB 1.725 30.489 28.738 0.043 0.000 1.250 40 Q HN 0.688 nan 8.270 nan 0.000 0.447 41 D N 3.587 124.012 120.400 0.041 0.000 2.351 41 D HA 0.123 4.763 4.640 0.001 0.000 0.251 41 D C 0.364 176.701 176.300 0.063 0.000 1.137 41 D CA -0.093 53.934 54.000 0.045 0.000 0.879 41 D CB 1.016 41.839 40.800 0.038 0.000 1.181 41 D HN 0.616 nan 8.370 nan 0.000 0.448 42 I N 3.279 123.900 120.570 0.085 0.000 3.783 42 I HA 0.108 4.278 4.170 0.001 0.000 0.310 42 I C 0.323 176.554 176.117 0.189 0.000 1.274 42 I CA 0.032 61.415 61.300 0.139 0.000 1.294 42 I CB -0.513 37.598 38.000 0.185 0.000 1.051 42 I HN 0.328 nan 8.210 nan 0.000 0.435 43 L N 1.455 122.764 121.223 0.144 0.000 2.272 43 L HA 0.408 4.749 4.340 0.001 0.000 0.289 43 L C 0.044 176.989 176.870 0.125 0.000 1.032 43 L CA -0.340 54.595 54.840 0.158 0.000 0.810 43 L CB 1.043 43.152 42.059 0.084 0.000 1.205 43 L HN -0.026 nan 8.230 nan 0.000 0.422 44 E N 3.602 123.896 120.200 0.157 0.000 2.338 44 E HA 0.221 4.571 4.350 0.001 0.000 0.272 44 E C -0.190 176.499 176.600 0.148 0.000 1.029 44 E CA 0.514 56.995 56.400 0.135 0.000 0.872 44 E CB 0.936 30.720 29.700 0.140 0.000 1.015 44 E HN 0.642 nan 8.360 nan 0.000 0.417 45 K N 2.430 122.891 120.400 0.101 0.000 2.491 45 K HA 0.219 4.539 4.320 0.001 0.000 0.211 45 K C -0.398 176.239 176.600 0.060 0.000 1.210 45 K CA -0.289 56.054 56.287 0.094 0.000 1.003 45 K CB 0.744 33.277 32.500 0.054 0.000 1.009 45 K HN 0.189 nan 8.250 nan 0.000 0.577 46 K N 2.047 122.467 120.400 0.034 0.000 2.211 46 K HA 0.192 4.512 4.320 0.001 0.000 0.275 46 K C -0.534 176.073 176.600 0.012 0.000 1.024 46 K CA -0.343 55.925 56.287 -0.032 0.000 0.887 46 K CB 1.154 33.636 32.500 -0.030 0.000 1.084 46 K HN 0.208 nan 8.250 nan 0.000 0.463 47 H N -0.499 118.582 119.070 0.019 0.000 2.812 47 H HA 0.379 4.935 4.556 0.001 0.000 0.355 47 H C 0.190 175.515 175.328 -0.005 0.000 1.207 47 H CA -0.953 55.096 56.048 0.001 0.000 1.217 47 H CB 0.672 30.438 29.762 0.006 0.000 1.874 47 H HN 0.438 nan 8.280 nan 0.000 0.581 48 N N -0.641 118.220 118.700 0.268 0.000 2.214 48 N HA 0.141 4.881 4.740 0.001 0.000 0.214 48 N C 1.001 176.630 175.510 0.198 0.000 1.132 48 N CA 0.034 53.174 53.050 0.149 0.000 0.856 48 N CB 0.213 38.730 38.487 0.050 0.000 1.020 48 N HN 1.156 nan 8.380 nan 0.000 0.509 49 G N -0.150 108.894 108.800 0.406 0.000 2.203 49 G HA2 -0.346 3.614 3.960 0.001 0.000 0.263 49 G HA3 -0.346 3.614 3.960 0.001 0.000 0.263 49 G C -0.149 174.773 174.900 0.037 0.000 1.012 49 G CA 0.950 46.157 45.100 0.179 0.000 0.749 49 G HN 0.580 nan 8.290 nan 0.000 0.512 50 K N -1.382 119.022 120.400 0.007 0.000 2.466 50 K HA 0.762 5.083 4.320 0.001 0.000 0.260 50 K C 0.017 176.598 176.600 -0.033 0.000 1.011 50 K CA -1.051 55.218 56.287 -0.031 0.000 0.871 50 K CB 1.395 33.859 32.500 -0.061 0.000 1.404 50 K HN 0.074 nan 8.250 nan 0.000 0.450 51 L N 1.337 122.551 121.223 -0.015 0.000 2.307 51 L HA 0.446 4.786 4.340 0.001 0.000 0.282 51 L C -0.252 176.651 176.870 0.055 0.000 1.051 51 L CA -0.707 54.172 54.840 0.065 0.000 0.804 51 L CB 1.156 43.298 42.059 0.138 0.000 1.197 51 L HN 0.777 nan 8.230 nan 0.000 0.431 52 c N 1.913 120.593 118.600 0.134 0.000 3.382 52 c HA 0.532 5.103 4.570 0.001 0.000 0.082 52 c C -0.275 173.971 174.090 0.259 0.000 2.409 52 c CA -0.664 55.729 56.329 0.108 0.000 1.501 52 c CB 0.961 43.481 42.510 0.017 0.000 2.575 52 c HN 0.566 nan 8.230 nan 0.000 0.439 53 L N 1.931 123.284 121.223 0.217 0.000 2.439 53 L HA 0.328 4.669 4.340 0.001 0.000 0.270 53 L C -1.304 175.620 176.870 0.089 0.000 0.972 53 L CA -0.003 54.921 54.840 0.139 0.000 0.836 53 L CB 1.386 43.540 42.059 0.158 0.000 1.255 53 L HN 0.626 nan 8.230 nan 0.000 0.404 54 D N 3.510 123.943 120.400 0.055 0.000 2.704 54 D HA -0.185 4.455 4.640 0.001 0.000 0.232 54 D C 1.208 177.536 176.300 0.046 0.000 1.183 54 D CA 1.739 55.763 54.000 0.040 0.000 0.647 54 D CB -0.398 40.420 40.800 0.030 0.000 1.013 54 D HN 1.070 nan 8.370 nan 0.000 0.415 55 G N -1.412 107.421 108.800 0.055 0.000 2.179 55 G HA2 -0.263 3.697 3.960 0.001 0.000 0.257 55 G HA3 -0.263 3.697 3.960 0.001 0.000 0.257 55 G C 0.298 175.235 174.900 0.061 0.000 1.010 55 G CA 0.352 45.485 45.100 0.056 0.000 0.736 55 G HN 0.702 nan 8.290 nan 0.000 0.513 56 V N 0.544 120.502 119.914 0.074 0.000 2.407 56 V HA 0.367 4.488 4.120 0.001 0.000 0.291 56 V C 0.689 176.829 176.094 0.076 0.000 1.018 56 V CA -1.203 61.136 62.300 0.066 0.000 0.842 56 V CB 1.644 33.500 31.823 0.055 0.000 0.996 56 V HN 0.371 nan 8.190 nan 0.000 0.426 57 K N 6.016 126.440 120.400 0.040 0.000 2.469 57 K HA 0.193 4.513 4.320 0.001 0.000 0.274 57 K C -2.327 174.190 176.600 -0.139 0.000 0.983 57 K CA -0.911 55.358 56.287 -0.030 0.000 0.974 57 K CB 0.340 32.750 32.500 -0.150 0.000 0.913 57 K HN 0.418 nan 8.250 nan 0.000 0.493 58 P HA 0.071 nan 4.420 nan 0.000 0.278 58 P C -0.999 175.970 177.300 -0.553 0.000 1.258 58 P CA -0.633 62.052 63.100 -0.691 0.000 0.811 58 P CB 0.610 31.590 31.700 -1.201 0.000 1.063 59 L N 2.509 123.318 121.223 -0.691 0.000 2.261 59 L HA 0.344 4.685 4.340 0.001 0.000 0.289 59 L C -0.361 176.078 176.870 -0.718 0.000 1.059 59 L CA -0.260 54.071 54.840 -0.849 0.000 0.816 59 L CB -0.787 40.371 42.059 -1.502 0.000 1.191 59 L HN 0.186 nan 8.230 nan 0.000 0.431 60 I N 6.574 126.799 120.570 -0.574 0.000 2.307 60 I HA 0.233 4.403 4.170 0.001 0.000 0.287 60 I C -0.359 175.477 176.117 -0.468 0.000 1.054 60 I CA -0.277 60.758 61.300 -0.442 0.000 1.218 60 I CB 0.570 38.382 38.000 -0.314 0.000 1.398 60 I HN 0.422 nan 8.210 nan 0.000 0.475 61 L N 6.646 127.578 121.223 -0.485 0.000 2.367 61 L HA 0.269 4.609 4.340 0.001 0.000 0.275 61 L C 1.128 177.814 176.870 -0.307 0.000 1.129 61 L CA -0.331 54.239 54.840 -0.450 0.000 0.839 61 L CB 0.451 42.250 42.059 -0.435 0.000 1.133 61 L HN 0.607 nan 8.230 nan 0.000 0.453 62 R N 1.118 121.450 120.500 -0.280 0.000 2.033 62 R HA 0.047 4.387 4.340 0.001 0.000 0.219 62 R C 0.501 176.707 176.300 -0.157 0.000 1.223 62 R CA 0.664 56.638 56.100 -0.211 0.000 0.971 62 R CB -0.174 30.000 30.300 -0.209 0.000 0.855 62 R HN 0.492 nan 8.270 nan 0.000 0.452 63 D N -0.384 119.931 120.400 -0.142 0.000 2.463 63 D HA 0.205 4.845 4.640 0.001 0.000 0.224 63 D C -0.661 175.587 176.300 -0.086 0.000 1.174 63 D CA -0.007 53.931 54.000 -0.103 0.000 0.829 63 D CB 0.266 41.012 40.800 -0.091 0.000 0.993 63 D HN 0.124 nan 8.370 nan 0.000 0.497 64 c N 0.902 119.439 118.600 -0.104 0.000 2.455 64 c HA 0.548 5.118 4.570 0.001 0.000 0.320 64 c C 0.907 174.966 174.090 -0.053 0.000 1.226 64 c CA -1.104 55.188 56.329 -0.061 0.000 1.569 64 c CB 1.204 43.686 42.510 -0.045 0.000 2.200 64 c HN 0.288 nan 8.230 nan 0.000 0.491 65 S N 1.749 117.446 115.700 -0.005 0.000 2.608 65 S HA 0.265 4.735 4.470 0.001 0.000 0.261 65 S C 0.978 175.623 174.600 0.076 0.000 1.314 65 S CA -0.452 57.765 58.200 0.028 0.000 0.992 65 S CB 0.468 63.697 63.200 0.050 0.000 0.935 65 S HN 0.532 nan 8.310 nan 0.000 0.564 66 V N 1.592 121.578 119.914 0.121 0.000 2.358 66 V HA -0.133 3.987 4.120 0.001 0.000 0.246 66 V C 2.951 179.109 176.094 0.107 0.000 1.047 66 V CA 2.198 64.621 62.300 0.205 0.000 1.035 66 V CB -1.855 30.020 31.823 0.087 0.000 0.658 66 V HN 1.007 nan 8.190 nan 0.000 0.452 67 A N 0.725 123.529 122.820 -0.026 0.000 1.865 67 A HA -0.131 4.190 4.320 0.001 0.000 0.217 67 A C 2.474 179.953 177.584 -0.174 0.000 1.191 67 A CA 2.101 53.909 52.037 -0.381 0.000 0.623 67 A CB -1.436 17.098 19.000 -0.776 0.000 0.826 67 A HN 0.519 nan 8.150 nan 0.000 0.444 68 G N -1.244 107.531 108.800 -0.042 0.000 2.513 68 G HA2 -0.345 3.615 3.960 0.001 0.000 0.219 68 G HA3 -0.345 3.615 3.960 0.001 0.000 0.219 68 G C 1.392 176.360 174.900 0.114 0.000 1.160 68 G CA 1.407 46.543 45.100 0.061 0.000 0.767 68 G HN 0.769 nan 8.290 nan 0.000 0.571 69 W N 1.208 122.459 121.300 -0.082 0.000 2.354 69 W HA 0.028 4.688 4.660 0.000 0.000 0.315 69 W C 2.273 178.775 176.519 -0.030 0.000 1.206 69 W CA 1.365 58.663 57.345 -0.078 0.000 1.290 69 W CB -0.674 28.692 29.460 -0.156 0.000 1.152 69 W HN 0.147 nan 8.180 nan 0.000 0.489 70 L N 0.349 121.290 121.223 -0.471 0.000 2.005 70 L HA -0.093 4.247 4.340 0.001 0.000 0.207 70 L C 1.375 178.119 176.870 -0.211 0.000 1.072 70 L CA 0.577 55.053 54.840 -0.607 0.000 0.744 70 L CB -1.181 40.578 42.059 -0.500 0.000 0.895 70 L HN -0.170 nan 8.230 nan 0.000 0.433 71 L N 0.011 121.085 121.223 -0.247 0.000 2.483 71 L HA 0.096 4.436 4.340 0.001 0.000 0.276 71 L C 0.907 177.760 176.870 -0.029 0.000 1.213 71 L CA -0.214 54.444 54.840 -0.304 0.000 0.843 71 L CB -0.108 41.418 42.059 -0.888 0.000 1.107 71 L HN 0.050 nan 8.230 nan 0.000 0.487 72 G N 1.868 110.733 108.800 0.108 0.000 2.865 72 G HA2 -0.023 3.938 3.960 0.001 0.000 0.292 72 G HA3 -0.023 3.938 3.960 0.001 0.000 0.292 72 G C 0.187 175.245 174.900 0.263 0.000 0.800 72 G CA -0.384 44.824 45.100 0.179 0.000 1.838 72 G HN 0.655 nan 8.290 nan 0.000 0.535 73 N N 2.783 121.647 118.700 0.273 0.000 2.447 73 N HA 0.072 4.812 4.740 0.001 0.000 0.263 73 N C -1.280 174.285 175.510 0.093 0.000 1.226 73 N CA -1.661 51.487 53.050 0.163 0.000 0.906 73 N CB 1.775 40.351 38.487 0.147 0.000 1.060 73 N HN 0.024 nan 8.380 nan 0.000 0.468 74 P HA -0.108 nan 4.420 nan 0.000 0.219 74 P C 1.244 178.561 177.300 0.028 0.000 1.146 74 P CA 1.531 64.737 63.100 0.177 0.000 0.808 74 P CB 0.211 32.046 31.700 0.225 0.000 0.779 75 M N -2.765 116.805 119.600 -0.050 0.000 2.486 75 M HA 0.032 4.513 4.480 0.001 0.000 0.264 75 M C 1.111 177.372 176.300 -0.065 0.000 1.125 75 M CA 0.457 55.688 55.300 -0.116 0.000 1.144 75 M CB -0.984 31.550 32.600 -0.111 0.000 1.353 75 M HN -0.097 nan 8.290 nan 0.000 0.466 76 c N 2.347 120.942 118.600 -0.009 0.000 2.705 76 c HA 0.207 4.778 4.570 0.001 0.000 0.348 76 c C 0.691 174.809 174.090 0.047 0.000 1.386 76 c CA -0.625 55.710 56.329 0.010 0.000 2.361 76 c CB 0.261 42.813 42.510 0.069 0.000 2.486 76 c HN 0.541 nan 8.230 nan 0.000 0.728 77 D N -0.698 119.733 120.400 0.053 0.000 2.687 77 D HA 0.288 4.929 4.640 0.001 0.000 0.264 77 D C 0.193 176.608 176.300 0.192 0.000 1.091 77 D CA -0.594 53.477 54.000 0.119 0.000 1.123 77 D CB 0.249 41.115 40.800 0.110 0.000 1.407 77 D HN 0.622 nan 8.370 nan 0.000 0.591 78 E N -0.432 119.891 120.200 0.205 0.000 2.447 78 E HA 0.004 4.355 4.350 0.001 0.000 0.195 78 E C 0.473 177.253 176.600 0.300 0.000 1.028 78 E CA -0.389 56.154 56.400 0.238 0.000 0.876 78 E CB -0.250 29.519 29.700 0.114 0.000 0.885 78 E HN 0.370 nan 8.360 nan 0.000 0.500 79 F N 3.138 123.127 119.950 0.065 0.000 2.526 79 F HA 0.048 4.576 4.527 0.001 0.000 0.327 79 F C -0.203 175.586 175.800 -0.017 0.000 1.271 79 F CA -0.801 57.211 58.000 0.020 0.000 0.992 79 F CB -0.147 38.847 39.000 -0.010 0.000 1.284 79 F HN -0.139 nan 8.300 nan 0.000 0.635 80 I N 4.629 125.504 120.570 0.508 0.000 2.788 80 I HA 0.038 4.208 4.170 0.001 0.000 0.322 80 I C -0.576 175.669 176.117 0.214 0.000 1.494 80 I CA -0.620 60.852 61.300 0.287 0.000 0.814 80 I CB -0.422 37.524 38.000 -0.090 0.000 1.795 80 I HN 0.229 nan 8.210 nan 0.000 0.607 81 N N 4.488 123.263 118.700 0.125 0.000 2.399 81 N HA 0.478 5.219 4.740 0.001 0.000 0.259 81 N C -1.103 174.413 175.510 0.010 0.000 1.160 81 N CA -0.316 52.766 53.050 0.053 0.000 0.946 81 N CB 0.810 39.257 38.487 -0.068 0.000 1.156 81 N HN 0.350 nan 8.380 nan 0.000 0.489 82 P HA 0.214 nan 4.420 nan 0.000 0.450 82 P C -0.691 176.645 177.300 0.061 0.000 1.203 82 P CA 0.246 63.387 63.100 0.068 0.000 1.744 82 P CB 1.730 33.419 31.700 -0.019 0.000 1.453 83 E N 0.088 120.357 120.200 0.115 0.000 2.375 83 E HA 0.496 4.846 4.350 0.001 0.000 0.280 83 E C -2.014 174.659 176.600 0.122 0.000 0.972 83 E CA -0.789 55.588 56.400 -0.038 0.000 0.782 83 E CB 1.756 31.447 29.700 -0.016 0.000 1.229 83 E HN 0.041 nan 8.360 nan 0.000 0.439 84 W N 1.739 122.976 121.300 -0.105 0.000 3.005 84 W HA 0.505 5.166 4.660 0.001 0.000 0.343 84 W C -0.439 176.014 176.519 -0.110 0.000 1.243 84 W CA -0.076 57.174 57.345 -0.158 0.000 1.186 84 W CB 0.376 29.676 29.460 -0.266 0.000 1.453 84 W HN 0.343 nan 8.180 nan 0.000 0.575 85 S N -0.501 115.299 115.700 0.166 0.000 2.539 85 S HA 0.372 4.842 4.470 0.001 0.000 0.226 85 S C -0.218 174.570 174.600 0.314 0.000 1.054 85 S CA 0.750 59.049 58.200 0.164 0.000 0.910 85 S CB -0.123 63.198 63.200 0.202 0.000 0.818 85 S HN 0.964 nan 8.310 nan 0.000 0.490 86 Y N -0.967 119.426 120.300 0.156 0.000 2.656 86 Y HA 0.780 5.330 4.550 0.001 0.000 0.334 86 Y C -1.575 174.319 175.900 -0.011 0.000 1.179 86 Y CA -1.790 56.359 58.100 0.083 0.000 1.050 86 Y CB 0.609 39.066 38.460 -0.005 0.000 1.308 86 Y HN -0.032 nan 8.280 nan 0.000 0.456 87 I N 1.981 122.527 120.570 -0.041 0.000 2.562 87 I HA 0.584 4.754 4.170 0.001 0.000 0.301 87 I C -1.013 175.007 176.117 -0.161 0.000 1.003 87 I CA -1.360 59.756 61.300 -0.307 0.000 1.127 87 I CB 2.116 39.918 38.000 -0.330 0.000 1.304 87 I HN 0.505 nan 8.210 nan 0.000 0.446 88 V N 5.157 124.912 119.914 -0.265 0.000 2.325 88 V HA 0.316 4.436 4.120 0.001 0.000 0.280 88 V C -0.180 175.798 176.094 -0.193 0.000 1.016 88 V CA -0.663 61.547 62.300 -0.151 0.000 0.818 88 V CB 0.996 32.753 31.823 -0.110 0.000 1.019 88 V HN 0.681 nan 8.190 nan 0.000 0.434 89 E N 3.041 123.151 120.200 -0.150 0.000 2.283 89 E HA 0.441 4.791 4.350 0.001 0.000 0.271 89 E C -0.260 176.279 176.600 -0.101 0.000 1.031 89 E CA -0.726 55.593 56.400 -0.137 0.000 0.868 89 E CB 1.867 31.501 29.700 -0.110 0.000 1.094 89 E HN 0.517 nan 8.360 nan 0.000 0.401 90 K N 0.410 120.754 120.400 -0.092 0.000 2.132 90 K HA 0.144 4.465 4.320 0.001 0.000 0.240 90 K C 0.961 177.530 176.600 -0.051 0.000 1.036 90 K CA 0.051 56.297 56.287 -0.069 0.000 0.888 90 K CB 0.513 32.973 32.500 -0.066 0.000 1.071 90 K HN 0.574 nan 8.250 nan 0.000 0.502 91 A N 1.578 124.374 122.820 -0.039 0.000 1.865 91 A HA -0.136 4.184 4.320 0.001 0.000 0.217 91 A C 0.481 178.052 177.584 -0.021 0.000 1.191 91 A CA 1.509 53.531 52.037 -0.026 0.000 0.623 91 A CB -0.165 18.823 19.000 -0.019 0.000 0.826 91 A HN 0.706 nan 8.150 nan 0.000 0.444 92 N N 0.430 119.116 118.700 -0.023 0.000 2.790 92 N HA 0.284 5.024 4.740 0.001 0.000 0.256 92 N C -3.109 172.388 175.510 -0.023 0.000 1.409 92 N CA -0.993 52.047 53.050 -0.017 0.000 0.799 92 N CB 0.917 39.397 38.487 -0.012 0.000 1.170 92 N HN 0.246 nan 8.380 nan 0.000 0.507 93 P HA 0.014 nan 4.420 nan 0.000 0.264 93 P C 1.204 178.489 177.300 -0.026 0.000 1.183 93 P CA -0.176 62.903 63.100 -0.036 0.000 0.763 93 P CB 1.389 33.067 31.700 -0.036 0.000 0.807 94 V N 1.257 121.151 119.914 -0.034 0.000 2.719 94 V HA -0.090 4.030 4.120 0.001 0.000 0.252 94 V C 0.582 176.663 176.094 -0.021 0.000 1.065 94 V CA 1.365 63.648 62.300 -0.028 0.000 1.086 94 V CB -1.099 30.703 31.823 -0.036 0.000 0.700 94 V HN 0.521 nan 8.190 nan 0.000 0.467 95 N N 0.813 119.500 118.700 -0.021 0.000 2.446 95 N HA 0.457 5.197 4.740 0.001 0.000 0.265 95 N C -0.713 174.807 175.510 0.016 0.000 0.975 95 N CA -0.304 52.742 53.050 -0.006 0.000 0.928 95 N CB 1.237 39.714 38.487 -0.017 0.000 1.160 95 N HN 0.177 nan 8.380 nan 0.000 0.495 96 L N 2.618 123.918 121.223 0.127 0.000 2.617 96 L HA 0.030 4.370 4.340 0.001 0.000 0.282 96 L C 1.612 178.618 176.870 0.227 0.000 1.174 96 L CA -0.601 54.416 54.840 0.296 0.000 1.016 96 L CB -0.510 41.710 42.059 0.269 0.000 1.337 96 L HN 0.809 nan 8.230 nan 0.000 0.460 97 c N 1.935 120.615 118.600 0.133 0.000 2.393 97 c HA -0.245 4.325 4.570 0.001 0.000 0.276 97 c C 1.339 175.467 174.090 0.063 0.000 1.215 97 c CA 0.095 56.425 56.329 0.001 0.000 1.743 97 c CB -0.929 41.489 42.510 -0.152 0.000 2.044 97 c HN 0.603 nan 8.230 nan 0.000 0.464 98 Y N 4.856 125.153 120.300 -0.005 0.000 2.359 98 Y HA 0.441 4.991 4.550 0.001 0.000 0.334 98 Y C -1.932 174.099 175.900 0.218 0.000 1.058 98 Y CA -2.528 55.655 58.100 0.138 0.000 1.244 98 Y CB 0.484 39.080 38.460 0.228 0.000 1.187 98 Y HN 0.280 nan 8.280 nan 0.000 0.510 99 P HA 0.390 nan 4.420 nan 0.000 0.272 99 P C -0.180 177.204 177.300 0.140 0.000 1.223 99 P CA 0.254 63.356 63.100 0.004 0.000 0.784 99 P CB 1.597 33.228 31.700 -0.115 0.000 0.923 100 G N 0.466 109.350 108.800 0.141 0.000 2.399 100 G HA2 0.298 4.258 3.960 0.001 0.000 0.256 100 G HA3 0.298 4.258 3.960 0.001 0.000 0.256 100 G C -2.088 172.876 174.900 0.107 0.000 1.236 100 G CA -0.289 44.904 45.100 0.154 0.000 0.914 100 G HN 0.535 nan 8.290 nan 0.000 0.482 101 D N -1.154 119.299 120.400 0.087 0.000 2.583 101 D HA 0.682 5.322 4.640 0.001 0.000 0.248 101 D C -1.889 174.452 176.300 0.069 0.000 1.209 101 D CA -0.285 53.750 54.000 0.057 0.000 0.848 101 D CB 2.841 43.642 40.800 0.002 0.000 1.431 101 D HN 0.262 nan 8.370 nan 0.000 0.436 102 F N 1.548 121.430 119.950 -0.114 0.000 2.547 102 F HA 0.354 4.882 4.527 0.001 0.000 0.316 102 F C -0.450 175.298 175.800 -0.087 0.000 1.121 102 F CA -0.791 57.132 58.000 -0.128 0.000 0.911 102 F CB 1.595 40.421 39.000 -0.290 0.000 1.179 102 F HN 0.107 nan 8.300 nan 0.000 0.443 103 N N 3.530 122.196 118.700 -0.056 0.000 2.455 103 N HA 0.228 4.968 4.740 0.001 0.000 0.280 103 N C -0.910 174.801 175.510 0.335 0.000 1.055 103 N CA 0.135 53.149 53.050 -0.061 0.000 0.961 103 N CB 0.587 38.759 38.487 -0.525 0.000 1.121 103 N HN 0.572 nan 8.380 nan 0.000 0.476 104 D N 1.751 122.340 120.400 0.316 0.000 2.708 104 D HA -0.266 4.374 4.640 0.001 0.000 0.236 104 D C 0.319 176.993 176.300 0.623 0.000 1.146 104 D CA 0.441 54.700 54.000 0.432 0.000 0.662 104 D CB -0.985 40.066 40.800 0.418 0.000 1.059 104 D HN 0.553 nan 8.370 nan 0.000 0.428 105 Y N 0.836 121.342 120.300 0.343 0.000 2.114 105 Y HA -0.194 4.357 4.550 0.001 0.000 0.284 105 Y C 2.037 177.960 175.900 0.038 0.000 1.143 105 Y CA 2.357 60.549 58.100 0.154 0.000 1.135 105 Y CB -0.129 38.337 38.460 0.009 0.000 0.980 105 Y HN 0.030 nan 8.280 nan 0.000 0.499 106 E N 0.319 120.499 120.200 -0.034 0.000 2.049 106 E HA -0.205 4.145 4.350 0.001 0.000 0.198 106 E C 2.137 178.722 176.600 -0.026 0.000 1.007 106 E CA 1.704 58.020 56.400 -0.141 0.000 0.809 106 E CB -0.303 29.373 29.700 -0.040 0.000 0.749 106 E HN 0.424 nan 8.360 nan 0.000 0.450 107 E N 0.143 120.415 120.200 0.119 0.000 2.097 107 E HA -0.208 4.143 4.350 0.001 0.000 0.196 107 E C 2.158 178.854 176.600 0.160 0.000 1.000 107 E CA 0.821 57.339 56.400 0.197 0.000 0.804 107 E CB -0.332 29.556 29.700 0.313 0.000 0.740 107 E HN 0.187 nan 8.360 nan 0.000 0.454 108 L N 1.506 122.761 121.223 0.053 0.000 2.056 108 L HA -0.148 4.192 4.340 0.001 0.000 0.207 108 L C 2.035 178.755 176.870 -0.248 0.000 1.078 108 L CA 1.777 56.398 54.840 -0.364 0.000 0.749 108 L CB -0.235 41.324 42.059 -0.834 0.000 0.901 108 L HN -0.067 nan 8.230 nan 0.000 0.433 109 K N -1.302 118.936 120.400 -0.271 0.000 2.044 109 K HA -0.286 4.034 4.320 0.001 0.000 0.210 109 K C 2.211 178.764 176.600 -0.079 0.000 1.049 109 K CA 1.932 58.071 56.287 -0.247 0.000 0.927 109 K CB -0.505 31.755 32.500 -0.400 0.000 0.713 109 K HN 0.469 nan 8.250 nan 0.000 0.443 110 H N 0.613 119.622 119.070 -0.101 0.000 2.353 110 H HA -0.105 4.451 4.556 0.001 0.000 0.300 110 H C 1.900 177.228 175.328 0.000 0.000 1.090 110 H CA 1.378 57.406 56.048 -0.032 0.000 1.327 110 H CB -0.096 29.662 29.762 -0.006 0.000 1.383 110 H HN 0.045 nan 8.280 nan 0.000 0.508 111 L N 0.125 121.396 121.223 0.081 0.000 2.129 111 L HA -0.129 4.211 4.340 0.001 0.000 0.212 111 L C 1.733 178.595 176.870 -0.014 0.000 1.087 111 L CA 1.597 56.461 54.840 0.040 0.000 0.757 111 L CB -0.448 41.637 42.059 0.044 0.000 0.896 111 L HN 0.429 nan 8.230 nan 0.000 0.434 112 L N -1.210 120.011 121.223 -0.003 0.000 2.567 112 L HA 0.030 4.370 4.340 0.001 0.000 0.225 112 L C 2.315 179.328 176.870 0.239 0.000 1.119 112 L CA 0.656 55.563 54.840 0.111 0.000 0.871 112 L CB -0.271 41.868 42.059 0.134 0.000 1.036 112 L HN 0.384 nan 8.230 nan 0.000 0.459 113 S N 0.155 115.899 115.700 0.073 0.000 2.419 113 S HA -0.201 4.269 4.470 0.001 0.000 0.235 113 S C 1.133 175.862 174.600 0.215 0.000 1.019 113 S CA 0.594 58.859 58.200 0.107 0.000 0.982 113 S CB -0.107 63.042 63.200 -0.085 0.000 0.789 113 S HN 0.478 nan 8.310 nan 0.000 0.490 114 R N -0.033 120.468 120.500 0.003 0.000 2.510 114 R HA 0.566 4.906 4.340 0.001 0.000 0.287 114 R C -2.086 173.967 176.300 -0.413 0.000 1.084 114 R CA -0.636 55.353 56.100 -0.184 0.000 0.934 114 R CB 0.986 31.238 30.300 -0.081 0.000 1.201 114 R HN 0.212 nan 8.270 nan 0.000 0.431 115 I N 3.821 123.886 120.570 -0.840 0.000 2.619 115 I HA 0.156 4.326 4.170 0.001 0.000 0.292 115 I C 0.316 176.108 176.117 -0.542 0.000 1.100 115 I CA -0.772 60.069 61.300 -0.765 0.000 1.043 115 I CB 2.136 39.376 38.000 -1.266 0.000 1.239 115 I HN 0.781 nan 8.210 nan 0.000 0.420 116 N N 3.032 121.583 118.700 -0.248 0.000 2.290 116 N HA -0.021 4.720 4.740 0.001 0.000 0.179 116 N C 0.095 175.610 175.510 0.007 0.000 1.016 116 N CA 1.144 54.134 53.050 -0.101 0.000 0.871 116 N CB 0.430 38.898 38.487 -0.032 0.000 0.987 116 N HN 0.598 nan 8.380 nan 0.000 0.431 117 H N -1.578 117.440 119.070 -0.086 0.000 3.046 117 H HA 0.302 4.859 4.556 0.001 0.000 0.363 117 H C -1.956 173.441 175.328 0.114 0.000 1.203 117 H CA -0.663 55.392 56.048 0.013 0.000 1.169 117 H CB 0.816 30.594 29.762 0.027 0.000 1.851 117 H HN -0.015 nan 8.280 nan 0.000 0.546 118 F N 3.114 122.852 119.950 -0.354 0.000 2.623 118 F HA 0.327 4.854 4.527 0.000 0.000 0.323 118 F C -1.648 174.102 175.800 -0.084 0.000 1.158 118 F CA -0.316 57.643 58.000 -0.069 0.000 1.030 118 F CB 1.535 40.558 39.000 0.038 0.000 1.280 118 F HN 0.646 nan 8.300 nan 0.000 0.474 119 E N 5.680 125.720 120.200 -0.267 0.000 2.335 119 E HA 0.246 4.596 4.350 0.001 0.000 0.280 119 E C -1.960 174.586 176.600 -0.091 0.000 0.918 119 E CA -0.881 55.475 56.400 -0.072 0.000 0.765 119 E CB 2.059 31.792 29.700 0.054 0.000 1.218 119 E HN 0.611 nan 8.360 nan 0.000 0.425 120 K N 5.328 125.719 120.400 -0.015 0.000 2.211 120 K HA 0.384 4.705 4.320 0.001 0.000 0.275 120 K C -0.857 175.704 176.600 -0.065 0.000 1.024 120 K CA -0.558 55.656 56.287 -0.123 0.000 0.887 120 K CB 0.694 33.148 32.500 -0.077 0.000 1.084 120 K HN 0.443 nan 8.250 nan 0.000 0.463 121 I N 3.448 123.970 120.570 -0.080 0.000 2.545 121 I HA 0.133 4.303 4.170 0.001 0.000 0.292 121 I C -0.043 176.108 176.117 0.057 0.000 1.040 121 I CA -0.632 60.676 61.300 0.013 0.000 1.068 121 I CB 1.946 39.933 38.000 -0.023 0.000 1.251 121 I HN 0.694 nan 8.210 nan 0.000 0.424 122 Q N 4.385 124.220 119.800 0.058 0.000 2.348 122 Q HA 0.111 4.451 4.340 0.001 0.000 0.251 122 Q C 0.277 176.120 176.000 -0.261 0.000 1.113 122 Q CA -0.163 55.523 55.803 -0.195 0.000 0.902 122 Q CB 0.767 29.380 28.738 -0.208 0.000 1.333 122 Q HN 0.497 nan 8.270 nan 0.000 0.457 123 I N 4.885 125.244 120.570 -0.352 0.000 2.235 123 I HA -0.042 4.128 4.170 0.001 0.000 0.241 123 I C 1.020 176.923 176.117 -0.357 0.000 1.085 123 I CA 0.998 61.992 61.300 -0.510 0.000 1.378 123 I CB 0.026 37.679 38.000 -0.578 0.000 1.076 123 I HN 0.665 nan 8.210 nan 0.000 0.415 124 I N -2.993 117.416 120.570 -0.268 0.000 2.892 124 I HA 0.285 4.455 4.170 0.001 0.000 0.306 124 I C 1.257 177.236 176.117 -0.229 0.000 1.078 124 I CA -0.351 60.820 61.300 -0.215 0.000 1.032 124 I CB 1.799 39.719 38.000 -0.133 0.000 1.229 124 I HN 0.184 nan 8.210 nan 0.000 0.435 125 S N 1.694 117.397 115.700 0.005 0.000 2.503 125 S HA -0.298 4.172 4.470 0.001 0.000 0.350 125 S C 1.086 175.644 174.600 -0.070 0.000 1.001 125 S CA 1.662 59.864 58.200 0.005 0.000 1.095 125 S CB -2.067 61.128 63.200 -0.009 0.000 0.616 125 S HN 1.046 nan 8.310 nan 0.000 0.522 126 S N -1.925 113.632 115.700 -0.238 0.000 2.577 126 S HA 0.261 4.732 4.470 0.001 0.000 0.219 126 S C -0.143 174.214 174.600 -0.404 0.000 0.962 126 S CA -0.767 57.228 58.200 -0.341 0.000 0.921 126 S CB -0.639 62.285 63.200 -0.460 0.000 0.789 126 S HN 0.696 nan 8.310 nan 0.000 0.497 127 W N 3.407 124.691 121.300 -0.026 0.000 2.085 127 W HA 0.403 5.063 4.660 0.001 0.000 0.392 127 W C 1.470 177.996 176.519 0.011 0.000 0.862 127 W CA -0.583 56.760 57.345 -0.004 0.000 1.542 127 W CB 0.258 29.701 29.460 -0.030 0.000 1.672 127 W HN 0.370 nan 8.180 nan 0.000 0.309 128 S N -0.345 115.448 115.700 0.155 0.000 2.377 128 S HA -0.145 4.326 4.470 0.001 0.000 0.223 128 S C 1.491 176.138 174.600 0.077 0.000 1.030 128 S CA 1.138 59.388 58.200 0.084 0.000 0.970 128 S CB -0.426 62.791 63.200 0.029 0.000 0.830 128 S HN 0.287 nan 8.310 nan 0.000 0.473 129 S N 0.358 116.119 115.700 0.102 0.000 2.574 129 S HA 0.448 4.918 4.470 0.001 0.000 0.242 129 S C -0.438 173.968 174.600 -0.323 0.000 0.982 129 S CA -0.787 57.370 58.200 -0.071 0.000 0.977 129 S CB -0.357 62.781 63.200 -0.104 0.000 0.814 129 S HN 0.629 nan 8.310 nan 0.000 0.464 130 H N 0.306 119.361 119.070 -0.025 0.000 2.946 130 H HA 0.506 5.062 4.556 0.001 0.000 0.365 130 H C -0.862 174.410 175.328 -0.093 0.000 1.197 130 H CA -0.809 55.154 56.048 -0.142 0.000 1.131 130 H CB 0.770 30.359 29.762 -0.288 0.000 1.849 130 H HN 0.004 nan 8.280 nan 0.000 0.555 131 E N 1.112 121.301 120.200 -0.017 0.000 2.129 131 E HA 0.274 4.625 4.350 0.001 0.000 0.283 131 E C -0.257 176.276 176.600 -0.112 0.000 1.080 131 E CA -0.321 56.041 56.400 -0.063 0.000 0.867 131 E CB 1.120 30.756 29.700 -0.108 0.000 1.056 131 E HN 0.680 nan 8.360 nan 0.000 0.404 132 A N 5.061 127.844 122.820 -0.063 0.000 2.734 132 A HA 0.133 4.454 4.320 0.001 0.000 0.279 132 A C 1.434 178.967 177.584 -0.086 0.000 1.386 132 A CA -0.214 51.768 52.037 -0.090 0.000 0.987 132 A CB -0.607 18.432 19.000 0.065 0.000 1.041 132 A HN 0.857 nan 8.150 nan 0.000 0.569 133 L N -2.007 119.102 121.223 -0.191 0.000 5.248 133 L HA -0.323 4.018 4.340 0.001 0.000 0.457 133 L C 1.596 178.216 176.870 -0.417 0.000 1.011 133 L CA 1.129 55.814 54.840 -0.258 0.000 0.876 133 L CB -1.528 40.370 42.059 -0.268 0.000 1.500 133 L HN 0.640 nan 8.230 nan 0.000 0.832 134 G N 1.066 109.537 108.800 -0.549 0.000 2.661 134 G HA2 0.366 4.326 3.960 0.001 0.000 0.292 134 G HA3 0.366 4.326 3.960 0.001 0.000 0.292 134 G C -0.367 174.220 174.900 -0.521 0.000 0.781 134 G CA 0.148 44.675 45.100 -0.955 0.000 1.860 134 G HN 0.025 nan 8.290 nan 0.000 0.512 135 V N 1.066 120.725 119.914 -0.426 0.000 3.012 135 V HA 0.784 4.904 4.120 0.001 0.000 0.307 135 V C -0.298 175.840 176.094 0.073 0.000 1.166 135 V CA -0.575 61.703 62.300 -0.037 0.000 0.974 135 V CB 2.465 34.261 31.823 -0.044 0.000 1.040 135 V HN 0.902 nan 8.190 nan 0.000 0.428 136 S N 1.475 117.322 115.700 0.245 0.000 2.579 136 S HA 0.446 4.916 4.470 0.001 0.000 0.272 136 S C 0.797 175.525 174.600 0.213 0.000 1.141 136 S CA 0.200 58.565 58.200 0.275 0.000 0.843 136 S CB 2.053 65.556 63.200 0.506 0.000 1.122 136 S HN 1.238 nan 8.310 nan 0.000 0.468 137 S N 1.578 117.381 115.700 0.171 0.000 2.522 137 S HA 0.127 4.597 4.470 0.001 0.000 0.227 137 S C 1.825 176.491 174.600 0.111 0.000 0.986 137 S CA 0.538 58.808 58.200 0.118 0.000 0.929 137 S CB -0.623 62.627 63.200 0.084 0.000 0.769 137 S HN 1.150 nan 8.310 nan 0.000 0.529 138 A N 0.454 123.369 122.820 0.159 0.000 2.015 138 A HA 0.085 4.405 4.320 0.001 0.000 0.219 138 A C 1.289 178.919 177.584 0.078 0.000 1.163 138 A CA 0.779 52.884 52.037 0.114 0.000 0.646 138 A CB -0.799 18.279 19.000 0.131 0.000 0.806 138 A HN 0.671 nan 8.150 nan 0.000 0.448 139 c N 1.560 120.219 118.600 0.098 0.000 2.503 139 c HA 0.385 4.955 4.570 0.001 0.000 0.356 139 c C -2.628 171.496 174.090 0.057 0.000 1.168 139 c CA -1.832 54.503 56.329 0.009 0.000 1.655 139 c CB -0.301 42.153 42.510 -0.093 0.000 1.660 139 c HN 0.376 nan 8.230 nan 0.000 0.484 140 P HA 0.042 nan 4.420 nan 0.000 0.276 140 P C -0.198 177.142 177.300 0.066 0.000 1.243 140 P CA 0.445 63.582 63.100 0.063 0.000 0.768 140 P CB 1.140 32.858 31.700 0.031 0.000 0.856 141 Y N 4.111 124.420 120.300 0.015 0.000 2.362 141 Y HA 0.070 4.620 4.550 0.001 0.000 0.258 141 Y C 1.510 177.417 175.900 0.012 0.000 1.048 141 Y CA 1.007 59.114 58.100 0.013 0.000 1.070 141 Y CB 0.260 38.734 38.460 0.023 0.000 1.028 141 Y HN 0.262 nan 8.280 nan 0.000 0.475 142 Q N 0.376 120.389 119.800 0.355 0.000 2.553 142 Q HA 0.270 4.610 4.340 0.001 0.000 0.395 142 Q C 0.273 176.336 176.000 0.103 0.000 0.971 142 Q CA 0.294 56.199 55.803 0.170 0.000 1.090 142 Q CB 0.872 29.781 28.738 0.285 0.000 1.328 142 Q HN 0.903 nan 8.270 nan 0.000 0.413 143 G N 0.841 109.683 108.800 0.070 0.000 2.527 143 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 143 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 143 G C 0.326 175.267 174.900 0.068 0.000 1.177 143 G CA -0.482 44.651 45.100 0.054 0.000 0.695 143 G HN 0.313 nan 8.290 nan 0.000 0.517 144 K N 2.287 122.741 120.400 0.091 0.000 2.436 144 K HA 0.386 4.706 4.320 0.001 0.000 0.275 144 K C 1.134 177.797 176.600 0.105 0.000 0.999 144 K CA 0.674 57.011 56.287 0.084 0.000 0.980 144 K CB 0.773 33.319 32.500 0.077 0.000 0.919 144 K HN 0.678 nan 8.250 nan 0.000 0.484 145 S N 1.117 116.867 115.700 0.084 0.000 2.632 145 S HA 0.417 4.888 4.470 0.001 0.000 0.267 145 S C 0.191 174.859 174.600 0.114 0.000 1.276 145 S CA -0.334 57.926 58.200 0.100 0.000 0.998 145 S CB 1.763 65.015 63.200 0.086 0.000 0.953 145 S HN 0.684 nan 8.310 nan 0.000 0.547 146 S N 0.372 116.162 115.700 0.150 0.000 2.979 146 S HA 0.701 5.172 4.470 0.001 0.000 0.302 146 S C -2.073 172.693 174.600 0.278 0.000 1.250 146 S CA -0.579 57.728 58.200 0.179 0.000 1.148 146 S CB -0.007 63.299 63.200 0.177 0.000 1.409 146 S HN 1.421 nan 8.310 nan 0.000 0.517 147 F N 0.111 120.077 119.950 0.028 0.000 2.799 147 F HA 0.556 5.083 4.527 0.001 0.000 0.316 147 F C -1.700 174.086 175.800 -0.023 0.000 1.155 147 F CA -1.138 56.836 58.000 -0.043 0.000 0.916 147 F CB 0.392 39.460 39.000 0.113 0.000 1.294 147 F HN 0.681 nan 8.300 nan 0.000 0.447 148 F N 4.201 123.756 119.950 -0.658 0.000 2.623 148 F HA 0.052 4.580 4.527 0.001 0.000 0.381 148 F C 1.676 177.480 175.800 0.007 0.000 1.081 148 F CA 0.453 58.240 58.000 -0.354 0.000 1.293 148 F CB 0.288 38.951 39.000 -0.562 0.000 1.006 148 F HN 0.387 nan 8.300 nan 0.000 0.578 149 R N 1.482 122.128 120.500 0.243 0.000 2.093 149 R HA -0.050 4.290 4.340 0.001 0.000 0.224 149 R C 0.999 177.473 176.300 0.289 0.000 1.101 149 R CA 0.851 57.092 56.100 0.235 0.000 0.979 149 R CB -0.126 30.277 30.300 0.172 0.000 0.877 149 R HN 0.574 nan 8.270 nan 0.000 0.441 150 N N 0.390 119.239 118.700 0.248 0.000 2.370 150 N HA 0.044 4.784 4.740 0.001 0.000 0.198 150 N C -0.513 175.137 175.510 0.232 0.000 1.156 150 N CA 0.237 53.468 53.050 0.302 0.000 0.839 150 N CB 0.971 39.547 38.487 0.149 0.000 0.989 150 N HN -0.074 nan 8.380 nan 0.000 0.468 151 V N -0.019 120.034 119.914 0.231 0.000 3.077 151 V HA 0.340 4.461 4.120 0.001 0.000 0.299 151 V C -1.405 174.860 176.094 0.286 0.000 1.276 151 V CA -0.744 61.675 62.300 0.199 0.000 0.993 151 V CB 2.767 34.693 31.823 0.172 0.000 1.076 151 V HN -0.271 nan 8.190 nan 0.000 0.434 152 V N 3.627 123.627 119.914 0.143 0.000 2.604 152 V HA 0.482 4.602 4.120 0.001 0.000 0.305 152 V C -1.140 174.948 176.094 -0.010 0.000 1.043 152 V CA -0.602 61.744 62.300 0.077 0.000 0.888 152 V CB 2.010 33.788 31.823 -0.075 0.000 0.995 152 V HN 0.889 nan 8.190 nan 0.000 0.429 153 W N 6.846 127.965 121.300 -0.303 0.000 2.289 153 W HA 0.589 5.250 4.660 0.001 0.000 0.342 153 W C -0.797 175.513 176.519 -0.349 0.000 0.958 153 W CA -1.741 55.343 57.345 -0.435 0.000 1.492 153 W CB 0.260 29.197 29.460 -0.871 0.000 1.336 153 W HN 0.454 nan 8.180 nan 0.000 0.371 154 L N 6.886 128.070 121.223 -0.066 0.000 2.410 154 L HA 0.194 4.534 4.340 0.001 0.000 0.273 154 L C 0.091 176.985 176.870 0.039 0.000 1.152 154 L CA -0.273 54.454 54.840 -0.188 0.000 0.855 154 L CB 0.188 41.989 42.059 -0.430 0.000 1.129 154 L HN 0.126 nan 8.230 nan 0.000 0.463 155 I N 2.774 123.291 120.570 -0.088 0.000 2.846 155 I HA 0.251 4.421 4.170 0.001 0.000 0.307 155 I C -0.040 176.115 176.117 0.063 0.000 1.053 155 I CA -0.803 60.467 61.300 -0.051 0.000 1.050 155 I CB 1.931 39.740 38.000 -0.318 0.000 1.239 155 I HN 0.503 nan 8.210 nan 0.000 0.439 156 K N 3.848 124.339 120.400 0.152 0.000 2.485 156 K HA 0.128 4.449 4.320 0.001 0.000 0.277 156 K C -0.515 176.069 176.600 -0.026 0.000 0.990 156 K CA -0.104 56.257 56.287 0.123 0.000 0.994 156 K CB 0.799 33.392 32.500 0.154 0.000 0.906 156 K HN 0.474 nan 8.250 nan 0.000 0.488 157 K N 2.327 122.682 120.400 -0.076 0.000 2.203 157 K HA 0.106 4.426 4.320 0.001 0.000 0.251 157 K C -0.275 176.286 176.600 -0.066 0.000 0.944 157 K CA -0.530 55.707 56.287 -0.083 0.000 0.829 157 K CB 0.936 33.368 32.500 -0.113 0.000 1.125 157 K HN 0.882 nan 8.250 nan 0.000 0.430 158 N N 0.108 118.776 118.700 -0.052 0.000 1.127 158 N HA -0.280 4.460 4.740 0.001 0.000 0.124 158 N C -0.695 174.799 175.510 -0.027 0.000 0.690 158 N CA 2.072 55.099 53.050 -0.037 0.000 0.874 158 N CB -0.861 37.605 38.487 -0.035 0.000 1.192 158 N HN 0.496 nan 8.380 nan 0.000 0.573 159 S N -0.018 115.673 115.700 -0.015 0.000 2.256 159 S HA 0.506 4.976 4.470 0.001 0.000 0.210 159 S C -1.112 173.501 174.600 0.021 0.000 1.329 159 S CA -0.323 57.878 58.200 0.001 0.000 1.267 159 S CB 0.393 63.593 63.200 0.001 0.000 1.086 159 S HN 0.492 nan 8.310 nan 0.000 0.468 160 T N 0.553 115.121 114.554 0.024 0.000 2.956 160 T HA 0.451 4.801 4.350 0.001 0.000 0.312 160 T C -1.454 173.290 174.700 0.075 0.000 1.151 160 T CA -0.539 61.584 62.100 0.038 0.000 1.024 160 T CB 1.537 70.391 68.868 -0.022 0.000 1.140 160 T HN 0.278 nan 8.240 nan 0.000 0.473 161 Y N 2.506 122.800 120.300 -0.010 0.000 2.609 161 Y HA 0.406 4.956 4.550 0.001 0.000 0.350 161 Y C -2.830 173.104 175.900 0.058 0.000 1.050 161 Y CA -2.222 55.896 58.100 0.030 0.000 1.290 161 Y CB 1.209 39.762 38.460 0.155 0.000 1.094 161 Y HN 0.430 nan 8.280 nan 0.000 0.583 162 P HA 0.060 nan 4.420 nan 0.000 0.269 162 P C -0.511 176.994 177.300 0.342 0.000 1.215 162 P CA 0.114 63.292 63.100 0.130 0.000 0.780 162 P CB 0.662 32.358 31.700 -0.008 0.000 0.898 163 T N 2.335 117.035 114.554 0.244 0.000 2.817 163 T HA 0.184 4.534 4.350 0.001 0.000 0.295 163 T C 0.701 175.524 174.700 0.205 0.000 0.958 163 T CA -0.043 62.185 62.100 0.212 0.000 1.157 163 T CB -0.508 68.451 68.868 0.152 0.000 0.898 163 T HN 0.179 nan 8.240 nan 0.000 0.536 164 I N 3.624 124.300 120.570 0.176 0.000 2.471 164 I HA 0.205 4.376 4.170 0.001 0.000 0.286 164 I C 0.672 176.856 176.117 0.111 0.000 1.079 164 I CA 0.092 61.484 61.300 0.153 0.000 1.398 164 I CB 0.515 38.577 38.000 0.104 0.000 1.403 164 I HN 0.428 nan 8.210 nan 0.000 0.530 165 K N 6.586 127.062 120.400 0.126 0.000 2.463 165 K HA 0.722 5.043 4.320 0.001 0.000 0.255 165 K C -0.832 175.833 176.600 0.109 0.000 0.942 165 K CA -0.864 55.481 56.287 0.097 0.000 0.814 165 K CB 2.205 34.749 32.500 0.073 0.000 1.122 165 K HN 0.434 nan 8.250 nan 0.000 0.425 166 R N 1.244 121.824 120.500 0.133 0.000 2.633 166 R HA 0.316 4.657 4.340 0.001 0.000 0.255 166 R C -1.759 174.664 176.300 0.205 0.000 1.106 166 R CA -0.331 55.862 56.100 0.154 0.000 0.959 166 R CB 1.523 31.942 30.300 0.198 0.000 1.259 166 R HN 0.813 nan 8.270 nan 0.000 0.453 167 S N 2.049 117.841 115.700 0.153 0.000 2.607 167 S HA 0.583 5.053 4.470 0.001 0.000 0.273 167 S C -1.802 172.914 174.600 0.193 0.000 1.148 167 S CA -0.800 57.490 58.200 0.150 0.000 0.833 167 S CB 1.781 64.999 63.200 0.030 0.000 1.130 167 S HN 0.569 nan 8.310 nan 0.000 0.470 168 Y N 1.277 121.611 120.300 0.057 0.000 2.386 168 Y HA 0.607 5.158 4.550 0.001 0.000 0.334 168 Y C -1.030 174.882 175.900 0.020 0.000 1.002 168 Y CA -0.667 57.461 58.100 0.047 0.000 1.068 168 Y CB 1.577 40.092 38.460 0.092 0.000 1.203 168 Y HN 0.909 nan 8.280 nan 0.000 0.443 169 N N 3.919 122.185 118.700 -0.723 0.000 2.444 169 N HA 0.132 4.873 4.740 0.001 0.000 0.271 169 N C -0.987 173.955 175.510 -0.946 0.000 1.069 169 N CA -0.348 52.347 53.050 -0.591 0.000 0.965 169 N CB 0.433 38.704 38.487 -0.361 0.000 1.092 169 N HN 0.602 nan 8.380 nan 0.000 0.476 170 N N 1.623 120.068 118.700 -0.424 0.000 2.421 170 N HA 0.006 4.746 4.740 0.001 0.000 0.260 170 N C 0.176 175.620 175.510 -0.110 0.000 1.173 170 N CA -0.012 52.955 53.050 -0.139 0.000 0.960 170 N CB 0.203 38.733 38.487 0.073 0.000 1.273 170 N HN 0.593 nan 8.380 nan 0.000 0.497 171 T N -0.885 113.603 114.554 -0.110 0.000 3.086 171 T HA 0.182 4.532 4.350 0.001 0.000 0.250 171 T C 0.585 175.283 174.700 -0.003 0.000 1.074 171 T CA -0.400 61.663 62.100 -0.061 0.000 0.988 171 T CB -0.175 68.650 68.868 -0.072 0.000 0.988 171 T HN 0.291 nan 8.240 nan 0.000 0.530 172 N N 1.748 120.469 118.700 0.036 0.000 2.347 172 N HA 0.130 4.870 4.740 0.001 0.000 0.253 172 N C 0.758 176.284 175.510 0.027 0.000 1.274 172 N CA -0.337 52.738 53.050 0.042 0.000 0.941 172 N CB 0.911 39.441 38.487 0.073 0.000 1.200 172 N HN 0.201 nan 8.380 nan 0.000 0.514 173 Q N -0.291 119.518 119.800 0.016 0.000 2.398 173 Q HA 0.012 4.353 4.340 0.001 0.000 0.204 173 Q C -0.558 175.453 176.000 0.018 0.000 0.932 173 Q CA 0.654 56.462 55.803 0.009 0.000 0.916 173 Q CB 0.348 29.082 28.738 -0.007 0.000 1.024 173 Q HN 0.482 nan 8.270 nan 0.000 0.504 174 E N 1.170 121.387 120.200 0.028 0.000 2.313 174 E HA 0.105 4.455 4.350 0.001 0.000 0.272 174 E C -0.935 175.711 176.600 0.077 0.000 1.038 174 E CA -0.403 56.022 56.400 0.043 0.000 0.863 174 E CB 0.800 30.527 29.700 0.045 0.000 1.060 174 E HN 0.052 nan 8.360 nan 0.000 0.402 175 D N 0.903 121.356 120.400 0.088 0.000 2.515 175 D HA 0.135 4.775 4.640 0.001 0.000 0.232 175 D C -0.500 175.886 176.300 0.143 0.000 1.157 175 D CA 0.455 54.527 54.000 0.119 0.000 0.871 175 D CB 0.241 41.118 40.800 0.129 0.000 1.200 175 D HN 0.279 nan 8.370 nan 0.000 0.466 176 L N -0.033 121.294 121.223 0.174 0.000 2.431 176 L HA 0.560 4.901 4.340 0.001 0.000 0.266 176 L C -1.384 175.633 176.870 0.246 0.000 0.978 176 L CA -1.221 53.733 54.840 0.191 0.000 0.822 176 L CB 1.544 43.706 42.059 0.172 0.000 1.310 176 L HN 0.172 nan 8.230 nan 0.000 0.409 177 L N 4.511 125.897 121.223 0.270 0.000 2.265 177 L HA 0.787 5.127 4.340 0.001 0.000 0.288 177 L C -0.963 176.131 176.870 0.375 0.000 1.058 177 L CA 0.074 55.127 54.840 0.353 0.000 0.809 177 L CB 1.337 43.596 42.059 0.334 0.000 1.179 177 L HN 0.571 nan 8.230 nan 0.000 0.429 178 V N 6.237 126.427 119.914 0.461 0.000 2.680 178 V HA 0.566 4.687 4.120 0.001 0.000 0.309 178 V C -0.202 176.270 176.094 0.630 0.000 1.052 178 V CA -0.628 61.975 62.300 0.504 0.000 0.908 178 V CB 1.813 33.962 31.823 0.543 0.000 1.001 178 V HN 0.678 nan 8.190 nan 0.000 0.431 179 L N 3.786 125.332 121.223 0.539 0.000 2.401 179 L HA 0.804 5.144 4.340 0.001 0.000 0.266 179 L C -1.033 176.152 176.870 0.526 0.000 0.991 179 L CA -0.335 54.715 54.840 0.349 0.000 0.818 179 L CB 2.088 44.242 42.059 0.157 0.000 1.321 179 L HN 0.911 nan 8.230 nan 0.000 0.413 180 W N 1.241 122.737 121.300 0.327 0.000 3.074 180 W HA 0.887 5.547 4.660 0.000 0.000 0.332 180 W C -0.789 175.965 176.519 0.391 0.000 1.253 180 W CA -0.995 56.533 57.345 0.304 0.000 1.180 180 W CB 1.184 30.870 29.460 0.376 0.000 1.445 180 W HN 0.597 nan 8.180 nan 0.000 0.573 181 G N 1.043 110.070 108.800 0.379 0.000 2.680 181 G HA2 0.746 4.706 3.960 0.001 0.000 0.290 181 G HA3 0.746 4.706 3.960 0.001 0.000 0.290 181 G C -1.873 173.057 174.900 0.050 0.000 1.355 181 G CA -1.126 43.971 45.100 -0.005 0.000 0.903 181 G HN 0.487 nan 8.290 nan 0.000 0.474 182 I N 0.182 120.684 120.570 -0.114 0.000 2.562 182 I HA 0.378 4.548 4.170 0.001 0.000 0.301 182 I C -0.180 175.745 176.117 -0.321 0.000 1.003 182 I CA -1.151 60.029 61.300 -0.199 0.000 1.127 182 I CB 1.642 39.438 38.000 -0.339 0.000 1.304 182 I HN 0.562 nan 8.210 nan 0.000 0.446 183 H N 5.218 124.061 119.070 -0.379 0.000 2.519 183 H HA 0.307 4.863 4.556 0.001 0.000 0.316 183 H C -0.904 174.277 175.328 -0.246 0.000 1.065 183 H CA -0.499 55.367 56.048 -0.304 0.000 1.264 183 H CB 0.727 30.361 29.762 -0.214 0.000 1.413 183 H HN 0.479 nan 8.280 nan 0.000 0.465 184 H N 7.217 126.064 119.070 -0.372 0.000 2.787 184 H HA 0.167 4.723 4.556 0.001 0.000 0.275 184 H C -2.176 172.869 175.328 -0.472 0.000 1.183 184 H CA -1.822 54.045 56.048 -0.302 0.000 1.290 184 H CB 0.804 30.486 29.762 -0.134 0.000 1.438 184 H HN 0.558 nan 8.280 nan 0.000 0.487 185 P HA -0.059 nan 4.420 nan 0.000 0.271 185 P C 0.866 178.177 177.300 0.018 0.000 1.244 185 P CA -0.091 62.931 63.100 -0.131 0.000 0.793 185 P CB 1.531 33.305 31.700 0.122 0.000 0.984 186 N N 0.148 118.901 118.700 0.088 0.000 2.250 186 N HA -0.124 4.616 4.740 0.001 0.000 0.181 186 N C -0.094 175.453 175.510 0.061 0.000 1.017 186 N CA 1.148 54.242 53.050 0.073 0.000 0.866 186 N CB 0.058 38.598 38.487 0.088 0.000 0.985 186 N HN 0.553 nan 8.380 nan 0.000 0.429 187 D N -3.105 117.340 120.400 0.074 0.000 2.643 187 D HA 0.423 5.063 4.640 0.001 0.000 0.283 187 D C 0.231 176.571 176.300 0.068 0.000 1.242 187 D CA -0.316 53.720 54.000 0.060 0.000 0.863 187 D CB 0.508 41.339 40.800 0.052 0.000 1.382 187 D HN -0.015 nan 8.370 nan 0.000 0.444 188 A N 0.190 123.044 122.820 0.055 0.000 1.940 188 A HA 0.117 4.437 4.320 0.001 0.000 0.219 188 A C 2.169 179.786 177.584 0.056 0.000 1.176 188 A CA 2.559 54.630 52.037 0.056 0.000 0.631 188 A CB -1.402 17.623 19.000 0.043 0.000 0.814 188 A HN 0.762 nan 8.150 nan 0.000 0.446 189 A N -0.464 122.384 122.820 0.047 0.000 1.858 189 A HA -0.209 4.111 4.320 0.001 0.000 0.216 189 A C 2.020 179.628 177.584 0.040 0.000 1.190 189 A CA 1.801 53.861 52.037 0.038 0.000 0.617 189 A CB -0.648 18.371 19.000 0.031 0.000 0.827 189 A HN 0.636 nan 8.150 nan 0.000 0.443 190 E N -0.948 119.287 120.200 0.059 0.000 2.171 190 E HA -0.257 4.094 4.350 0.001 0.000 0.197 190 E C 2.226 178.869 176.600 0.072 0.000 0.997 190 E CA 1.178 57.622 56.400 0.073 0.000 0.810 190 E CB -0.072 29.703 29.700 0.125 0.000 0.738 190 E HN 0.564 nan 8.360 nan 0.000 0.467 191 Q N -0.109 119.757 119.800 0.109 0.000 2.002 191 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 191 Q C 2.284 178.345 176.000 0.102 0.000 0.988 191 Q CA 2.045 57.951 55.803 0.172 0.000 0.843 191 Q CB -0.642 28.190 28.738 0.156 0.000 0.908 191 Q HN 0.292 nan 8.270 nan 0.000 0.420 192 T N 1.339 115.929 114.554 0.060 0.000 2.746 192 T HA -0.139 4.211 4.350 0.001 0.000 0.267 192 T C 1.803 176.493 174.700 -0.017 0.000 1.039 192 T CA 1.409 63.530 62.100 0.036 0.000 1.142 192 T CB -0.096 68.791 68.868 0.031 0.000 0.866 192 T HN 0.253 nan 8.240 nan 0.000 0.444 193 K N 0.592 120.965 120.400 -0.043 0.000 2.032 193 K HA -0.065 4.255 4.320 0.001 0.000 0.209 193 K C 2.124 178.615 176.600 -0.182 0.000 1.048 193 K CA 1.263 57.499 56.287 -0.086 0.000 0.927 193 K CB -0.218 32.240 32.500 -0.070 0.000 0.712 193 K HN 0.337 nan 8.250 nan 0.000 0.441 194 L N -0.749 120.265 121.223 -0.348 0.000 2.202 194 L HA 0.018 4.358 4.340 0.001 0.000 0.205 194 L C 0.278 176.774 176.870 -0.624 0.000 1.083 194 L CA 0.322 54.752 54.840 -0.683 0.000 0.790 194 L CB 0.041 41.384 42.059 -1.194 0.000 0.942 194 L HN 0.084 nan 8.230 nan 0.000 0.452 195 Y N -2.050 118.279 120.300 0.048 0.000 2.492 195 Y HA 0.286 4.837 4.550 0.001 0.000 0.346 195 Y C 0.756 176.663 175.900 0.013 0.000 0.997 195 Y CA -0.975 57.138 58.100 0.021 0.000 1.025 195 Y CB 1.204 39.549 38.460 -0.191 0.000 1.263 195 Y HN -0.224 nan 8.280 nan 0.000 0.454 196 Q N 1.254 121.158 119.800 0.174 0.000 2.123 196 Q HA -0.041 4.299 4.340 0.001 0.000 0.199 196 Q C -0.522 175.527 176.000 0.083 0.000 0.966 196 Q CA 0.957 56.821 55.803 0.102 0.000 0.845 196 Q CB -0.171 28.625 28.738 0.097 0.000 0.907 196 Q HN 0.788 nan 8.270 nan 0.000 0.439 197 N N 1.660 120.402 118.700 0.069 0.000 2.488 197 N HA 0.049 4.789 4.740 0.001 0.000 0.274 197 N C -2.063 173.469 175.510 0.037 0.000 1.111 197 N CA -1.024 52.049 53.050 0.038 0.000 0.974 197 N CB 0.848 39.339 38.487 0.008 0.000 1.089 197 N HN -0.069 nan 8.380 nan 0.000 0.465 198 P HA -0.035 nan 4.420 nan 0.000 0.217 198 P C -0.269 177.052 177.300 0.034 0.000 1.154 198 P CA 0.997 64.123 63.100 0.044 0.000 0.841 198 P CB 0.293 32.016 31.700 0.039 0.000 0.790 199 T N 0.016 114.589 114.554 0.031 0.000 2.795 199 T HA 0.541 4.891 4.350 0.001 0.000 0.282 199 T C -0.130 174.590 174.700 0.034 0.000 0.980 199 T CA -0.100 62.022 62.100 0.036 0.000 1.012 199 T CB 1.246 70.141 68.868 0.045 0.000 0.936 199 T HN -0.175 nan 8.240 nan 0.000 0.457 200 T N 2.149 116.721 114.554 0.029 0.000 2.868 200 T HA 0.684 5.035 4.350 0.001 0.000 0.306 200 T C -1.916 172.815 174.700 0.051 0.000 1.224 200 T CA -0.775 61.304 62.100 -0.035 0.000 1.012 200 T CB 1.250 70.010 68.868 -0.180 0.000 1.221 200 T HN 0.680 nan 8.240 nan 0.000 0.499 201 Y N -0.193 120.026 120.300 -0.136 0.000 2.558 201 Y HA 0.820 5.370 4.550 0.001 0.000 0.333 201 Y C -2.145 173.657 175.900 -0.163 0.000 1.125 201 Y CA -1.432 56.592 58.100 -0.127 0.000 1.039 201 Y CB 0.578 38.980 38.460 -0.098 0.000 1.331 201 Y HN 0.445 nan 8.280 nan 0.000 0.456 202 I N 3.203 123.707 120.570 -0.110 0.000 2.433 202 I HA 0.631 4.801 4.170 0.001 0.000 0.292 202 I C -0.604 175.499 176.117 -0.024 0.000 1.001 202 I CA -0.454 60.727 61.300 -0.198 0.000 1.119 202 I CB 2.296 40.170 38.000 -0.209 0.000 1.289 202 I HN 0.743 nan 8.210 nan 0.000 0.438 203 S N 5.740 121.426 115.700 -0.023 0.000 2.561 203 S HA 0.866 5.337 4.470 0.001 0.000 0.303 203 S C -0.929 173.557 174.600 -0.191 0.000 1.110 203 S CA -0.649 57.518 58.200 -0.055 0.000 1.034 203 S CB 1.546 64.753 63.200 0.011 0.000 1.010 203 S HN 0.271 nan 8.310 nan 0.000 0.482 204 V N 2.333 122.083 119.914 -0.273 0.000 2.540 204 V HA 0.893 5.013 4.120 0.001 0.000 0.302 204 V C 0.637 176.518 176.094 -0.356 0.000 1.035 204 V CA -0.334 61.677 62.300 -0.482 0.000 0.873 204 V CB 1.531 32.928 31.823 -0.710 0.000 0.992 204 V HN 1.181 nan 8.190 nan 0.000 0.428 205 G N 1.844 110.418 108.800 -0.377 0.000 2.591 205 G HA2 0.695 4.655 3.960 0.001 0.000 0.306 205 G HA3 0.695 4.655 3.960 0.001 0.000 0.306 205 G C -0.758 174.004 174.900 -0.229 0.000 1.334 205 G CA -0.288 44.668 45.100 -0.240 0.000 0.981 205 G HN 0.610 nan 8.290 nan 0.000 0.491 206 T N -0.461 114.007 114.554 -0.144 0.000 2.598 206 T HA 0.423 4.773 4.350 0.001 0.000 0.254 206 T C 1.799 176.461 174.700 -0.064 0.000 0.889 206 T CA 0.340 62.380 62.100 -0.100 0.000 1.091 206 T CB 1.005 69.836 68.868 -0.062 0.000 1.437 206 T HN 0.735 nan 8.240 nan 0.000 0.542 207 S N -0.718 114.960 115.700 -0.036 0.000 2.603 207 S HA 0.111 4.581 4.470 0.001 0.000 0.220 207 S C 1.093 175.683 174.600 -0.016 0.000 0.967 207 S CA 0.662 58.847 58.200 -0.025 0.000 0.920 207 S CB -0.158 63.033 63.200 -0.014 0.000 0.773 207 S HN 0.546 nan 8.310 nan 0.000 0.529 208 T N 0.366 114.910 114.554 -0.015 0.000 3.408 208 T HA 0.351 4.702 4.350 0.001 0.000 0.273 208 T C -0.231 174.462 174.700 -0.011 0.000 0.983 208 T CA -0.337 61.761 62.100 -0.003 0.000 1.087 208 T CB -0.149 68.729 68.868 0.016 0.000 1.170 208 T HN 0.271 nan 8.240 nan 0.000 0.456 209 L N 3.419 124.632 121.223 -0.017 0.000 2.397 209 L HA 0.622 4.963 4.340 0.001 0.000 0.271 209 L C -0.433 176.405 176.870 -0.053 0.000 1.148 209 L CA 0.071 54.899 54.840 -0.020 0.000 0.825 209 L CB 0.653 42.706 42.059 -0.009 0.000 1.117 209 L HN 0.181 nan 8.230 nan 0.000 0.456 210 N N 3.287 121.960 118.700 -0.044 0.000 2.751 210 N HA 0.212 4.953 4.740 0.001 0.000 0.234 210 N C -1.509 173.968 175.510 -0.054 0.000 1.403 210 N CA -0.521 52.493 53.050 -0.060 0.000 0.747 210 N CB 0.584 39.043 38.487 -0.047 0.000 1.326 210 N HN 0.752 nan 8.380 nan 0.000 0.532 211 Q N 0.968 120.725 119.800 -0.071 0.000 2.348 211 Q HA 0.567 4.907 4.340 0.001 0.000 0.271 211 Q C -1.161 174.791 176.000 -0.079 0.000 1.067 211 Q CA -0.916 54.850 55.803 -0.063 0.000 0.839 211 Q CB 2.262 30.973 28.738 -0.045 0.000 1.354 211 Q HN 0.294 nan 8.270 nan 0.000 0.447 212 R N 3.369 123.830 120.500 -0.064 0.000 2.500 212 R HA 0.413 4.753 4.340 0.001 0.000 0.299 212 R C -1.375 174.902 176.300 -0.039 0.000 1.038 212 R CA -0.400 55.674 56.100 -0.044 0.000 0.903 212 R CB 0.987 31.258 30.300 -0.048 0.000 1.177 212 R HN 0.767 nan 8.270 nan 0.000 0.455 213 L N 3.678 124.872 121.223 -0.049 0.000 2.399 213 L HA 0.650 4.991 4.340 0.001 0.000 0.265 213 L C -0.410 176.467 176.870 0.011 0.000 1.089 213 L CA -1.169 53.644 54.840 -0.045 0.000 0.802 213 L CB 1.836 43.821 42.059 -0.124 0.000 1.180 213 L HN 0.267 nan 8.230 nan 0.000 0.454 214 V N 1.675 121.611 119.914 0.036 0.000 2.612 214 V HA 0.317 4.437 4.120 0.001 0.000 0.301 214 V C -2.208 173.928 176.094 0.071 0.000 1.059 214 V CA -1.352 60.976 62.300 0.046 0.000 0.886 214 V CB 2.133 33.988 31.823 0.055 0.000 1.007 214 V HN 0.643 nan 8.190 nan 0.000 0.426 215 P HA 0.276 nan 4.420 nan 0.000 0.268 215 P C -0.751 176.676 177.300 0.212 0.000 1.205 215 P CA -0.330 62.815 63.100 0.075 0.000 0.771 215 P CB 0.894 32.563 31.700 -0.050 0.000 0.858 216 R N 2.407 123.165 120.500 0.430 0.000 2.275 216 R HA 0.431 4.772 4.340 0.001 0.000 0.326 216 R C -0.258 176.085 176.300 0.072 0.000 0.973 216 R CA -0.749 55.431 56.100 0.133 0.000 0.854 216 R CB 0.218 30.487 30.300 -0.053 0.000 1.156 216 R HN 0.420 nan 8.270 nan 0.000 0.487 217 I N 2.674 123.275 120.570 0.052 0.000 2.395 217 I HA 0.447 4.617 4.170 0.001 0.000 0.289 217 I C -0.228 175.899 176.117 0.017 0.000 1.023 217 I CA 0.543 61.867 61.300 0.040 0.000 1.350 217 I CB 1.707 39.735 38.000 0.046 0.000 1.409 217 I HN 0.697 nan 8.210 nan 0.000 0.507 218 A N 3.464 126.292 122.820 0.012 0.000 2.565 218 A HA 0.509 4.829 4.320 0.001 0.000 0.298 218 A C -0.463 177.127 177.584 0.010 0.000 1.062 218 A CA -0.744 51.295 52.037 0.004 0.000 0.723 218 A CB 0.527 19.518 19.000 -0.014 0.000 1.282 218 A HN 0.495 nan 8.150 nan 0.000 0.400 219 T N 2.904 117.465 114.554 0.012 0.000 2.792 219 T HA 0.308 4.658 4.350 0.001 0.000 0.286 219 T C 0.434 175.138 174.700 0.006 0.000 0.970 219 T CA 0.895 63.003 62.100 0.013 0.000 1.187 219 T CB -0.442 68.433 68.868 0.013 0.000 0.915 219 T HN 0.613 nan 8.240 nan 0.000 0.529 220 R N 1.461 121.966 120.500 0.008 0.000 2.930 220 R HA 0.596 4.936 4.340 0.001 0.000 0.257 220 R C -0.089 176.213 176.300 0.003 0.000 1.107 220 R CA -0.965 55.135 56.100 0.000 0.000 0.999 220 R CB 1.326 31.624 30.300 -0.003 0.000 1.209 220 R HN 0.667 nan 8.270 nan 0.000 0.486 221 S N 0.541 116.240 115.700 -0.002 0.000 2.565 221 S HA 0.276 4.746 4.470 0.001 0.000 0.274 221 S C -0.136 174.459 174.600 -0.008 0.000 1.309 221 S CA -0.890 57.309 58.200 -0.002 0.000 1.043 221 S CB 0.920 64.118 63.200 -0.004 0.000 0.939 221 S HN 0.330 nan 8.310 nan 0.000 0.504 222 K N 1.091 121.488 120.400 -0.006 0.000 2.436 222 K HA 0.369 4.690 4.320 0.001 0.000 0.275 222 K C -1.010 175.575 176.600 -0.027 0.000 0.999 222 K CA -0.231 56.047 56.287 -0.015 0.000 0.980 222 K CB 0.585 33.082 32.500 -0.004 0.000 0.919 222 K HN 0.459 nan 8.250 nan 0.000 0.484 223 V N 3.837 123.720 119.914 -0.050 0.000 2.610 223 V HA 0.056 4.177 4.120 0.001 0.000 0.298 223 V C -0.621 175.428 176.094 -0.074 0.000 1.067 223 V CA -1.045 61.223 62.300 -0.053 0.000 0.894 223 V CB 1.488 33.279 31.823 -0.054 0.000 1.015 223 V HN 0.896 nan 8.190 nan 0.000 0.432 224 N N 3.767 122.440 118.700 -0.045 0.000 2.716 224 N HA -0.221 4.519 4.740 0.001 0.000 0.250 224 N C 1.189 176.678 175.510 -0.034 0.000 1.033 224 N CA 1.581 54.609 53.050 -0.036 0.000 0.727 224 N CB -1.025 37.437 38.487 -0.041 0.000 0.950 224 N HN 1.674 nan 8.380 nan 0.000 0.541 225 G N -1.589 107.197 108.800 -0.024 0.000 2.168 225 G HA2 -0.331 3.629 3.960 0.001 0.000 0.263 225 G HA3 -0.331 3.629 3.960 0.001 0.000 0.263 225 G C -0.277 174.619 174.900 -0.006 0.000 0.977 225 G CA 0.592 45.690 45.100 -0.004 0.000 0.659 225 G HN 0.479 nan 8.290 nan 0.000 0.533 226 Q N -0.090 119.674 119.800 -0.059 0.000 2.340 226 Q HA 0.618 4.959 4.340 0.001 0.000 0.268 226 Q C 0.811 176.775 176.000 -0.061 0.000 1.031 226 Q CA 0.082 55.839 55.803 -0.077 0.000 0.804 226 Q CB 1.687 30.231 28.738 -0.323 0.000 1.286 226 Q HN 0.568 nan 8.270 nan 0.000 0.448 227 S N -0.238 115.469 115.700 0.013 0.000 2.540 227 S HA 0.224 4.695 4.470 0.001 0.000 0.218 227 S C 0.817 175.450 174.600 0.054 0.000 0.977 227 S CA 0.002 58.214 58.200 0.019 0.000 0.918 227 S CB 0.298 63.517 63.200 0.032 0.000 0.806 227 S HN 0.580 nan 8.310 nan 0.000 0.496 228 G N 1.340 110.216 108.800 0.127 0.000 2.599 228 G HA2 0.595 4.555 3.960 0.001 0.000 0.264 228 G HA3 0.595 4.555 3.960 0.001 0.000 0.264 228 G C -0.459 174.563 174.900 0.204 0.000 1.200 228 G CA -0.686 44.551 45.100 0.229 0.000 0.896 228 G HN 0.270 nan 8.290 nan 0.000 0.536 229 R N -0.827 119.831 120.500 0.263 0.000 2.771 229 R HA 0.494 4.834 4.340 0.001 0.000 0.274 229 R C -1.340 175.171 176.300 0.352 0.000 0.987 229 R CA -1.117 55.156 56.100 0.288 0.000 0.908 229 R CB 1.970 32.364 30.300 0.156 0.000 1.213 229 R HN 0.454 nan 8.270 nan 0.000 0.468 230 M N 1.283 121.060 119.600 0.296 0.000 2.181 230 M HA 0.324 4.805 4.480 0.001 0.000 0.323 230 M C -0.663 175.481 176.300 -0.260 0.000 1.004 230 M CA -0.299 54.991 55.300 -0.017 0.000 0.941 230 M CB 1.475 34.146 32.600 0.118 0.000 1.579 230 M HN 0.444 nan 8.290 nan 0.000 0.427 231 E N 3.281 123.242 120.200 -0.398 0.000 2.176 231 E HA 0.537 4.887 4.350 0.001 0.000 0.267 231 E C -1.575 174.632 176.600 -0.656 0.000 0.893 231 E CA -0.308 55.890 56.400 -0.337 0.000 0.761 231 E CB 1.163 30.910 29.700 0.077 0.000 1.133 231 E HN 0.549 nan 8.360 nan 0.000 0.409 232 F N 3.096 122.762 119.950 -0.474 0.000 2.541 232 F HA 0.626 5.153 4.527 0.001 0.000 0.331 232 F C -0.377 174.776 175.800 -1.079 0.000 1.057 232 F CA -0.566 57.044 58.000 -0.651 0.000 0.975 232 F CB 1.177 39.631 39.000 -0.911 0.000 1.246 232 F HN 0.389 nan 8.300 nan 0.000 0.484 233 F N 0.262 119.815 119.950 -0.662 0.000 2.668 233 F HA 0.497 5.024 4.527 0.001 0.000 0.309 233 F C -1.190 174.001 175.800 -1.015 0.000 1.117 233 F CA -1.413 56.104 58.000 -0.806 0.000 0.951 233 F CB 1.898 40.343 39.000 -0.925 0.000 1.323 233 F HN 0.518 nan 8.300 nan 0.000 0.451 234 W N -0.079 120.861 121.300 -0.601 0.000 3.074 234 W HA 0.798 5.458 4.660 0.000 0.000 0.332 234 W C -2.017 174.579 176.519 0.128 0.000 1.253 234 W CA -1.063 56.111 57.345 -0.286 0.000 1.180 234 W CB 1.210 30.654 29.460 -0.027 0.000 1.445 234 W HN 0.678 nan 8.180 nan 0.000 0.573 235 T N -0.369 114.548 114.554 0.606 0.000 2.769 235 T HA 0.536 4.886 4.350 0.001 0.000 0.306 235 T C -1.221 173.806 174.700 0.545 0.000 1.400 235 T CA -0.860 61.507 62.100 0.445 0.000 1.007 235 T CB 2.173 71.242 68.868 0.336 0.000 1.392 235 T HN 0.343 nan 8.240 nan 0.000 0.500 236 I N 1.551 122.370 120.570 0.415 0.000 2.315 236 I HA 0.427 4.598 4.170 0.001 0.000 0.291 236 I C -0.617 175.647 176.117 0.245 0.000 1.006 236 I CA -0.653 60.849 61.300 0.337 0.000 1.265 236 I CB 1.144 39.325 38.000 0.303 0.000 1.387 236 I HN 0.453 nan 8.210 nan 0.000 0.475 237 L N 7.588 128.951 121.223 0.234 0.000 2.257 237 L HA 0.440 4.781 4.340 0.001 0.000 0.290 237 L C 0.063 177.018 176.870 0.142 0.000 1.044 237 L CA -0.367 54.580 54.840 0.177 0.000 0.810 237 L CB 0.305 42.485 42.059 0.202 0.000 1.193 237 L HN 0.377 nan 8.230 nan 0.000 0.425 238 K N 6.208 126.670 120.400 0.102 0.000 2.258 238 K HA 0.273 4.593 4.320 0.001 0.000 0.264 238 K C -1.744 174.894 176.600 0.064 0.000 1.007 238 K CA -1.204 55.132 56.287 0.081 0.000 0.941 238 K CB 0.664 33.200 32.500 0.060 0.000 0.966 238 K HN 0.335 nan 8.250 nan 0.000 0.480 239 P HA -0.265 nan 4.420 nan 0.000 0.212 239 P C 0.245 177.553 177.300 0.014 0.000 1.128 239 P CA 1.676 64.798 63.100 0.038 0.000 0.961 239 P CB 0.105 31.822 31.700 0.028 0.000 0.782 240 N N -1.604 117.099 118.700 0.004 0.000 2.515 240 N HA -0.041 4.699 4.740 0.001 0.000 0.185 240 N C 0.534 176.026 175.510 -0.029 0.000 1.109 240 N CA 0.410 53.450 53.050 -0.017 0.000 0.903 240 N CB -0.823 37.654 38.487 -0.017 0.000 0.969 240 N HN 0.168 nan 8.380 nan 0.000 0.450 241 D N -0.307 120.085 120.400 -0.014 0.000 2.325 241 D HA 0.495 5.135 4.640 0.001 0.000 0.262 241 D C -0.589 175.684 176.300 -0.046 0.000 1.263 241 D CA -0.072 53.915 54.000 -0.021 0.000 1.020 241 D CB 0.663 41.465 40.800 0.003 0.000 1.117 241 D HN 0.133 nan 8.370 nan 0.000 0.545 242 A N 0.132 122.924 122.820 -0.047 0.000 2.540 242 A HA 0.513 4.833 4.320 0.001 0.000 0.297 242 A C -1.296 176.244 177.584 -0.073 0.000 1.056 242 A CA -0.639 51.359 52.037 -0.065 0.000 0.700 242 A CB 0.734 19.680 19.000 -0.091 0.000 1.280 242 A HN 0.498 nan 8.150 nan 0.000 0.398 243 I N 2.090 122.618 120.570 -0.070 0.000 2.377 243 I HA 0.487 4.657 4.170 0.001 0.000 0.293 243 I C -1.123 174.797 176.117 -0.327 0.000 0.987 243 I CA -0.678 60.479 61.300 -0.240 0.000 1.185 243 I CB 1.260 39.112 38.000 -0.245 0.000 1.341 243 I HN 0.636 nan 8.210 nan 0.000 0.455 244 N N 7.503 125.925 118.700 -0.462 0.000 2.354 244 N HA 0.401 5.142 4.740 0.001 0.000 0.287 244 N C -1.531 173.659 175.510 -0.533 0.000 1.016 244 N CA -0.252 52.601 53.050 -0.328 0.000 0.871 244 N CB 1.718 40.095 38.487 -0.184 0.000 1.299 244 N HN 0.353 nan 8.380 nan 0.000 0.482 245 F N 0.601 120.475 119.950 -0.126 0.000 2.458 245 F HA 0.382 4.909 4.527 0.001 0.000 0.330 245 F C 0.731 176.410 175.800 -0.202 0.000 1.082 245 F CA -0.751 57.108 58.000 -0.236 0.000 0.995 245 F CB 1.783 40.664 39.000 -0.198 0.000 1.170 245 F HN 0.356 nan 8.300 nan 0.000 0.478 246 E N 1.585 121.731 120.200 -0.089 0.000 2.274 246 E HA 0.528 4.878 4.350 0.001 0.000 0.269 246 E C -1.713 174.730 176.600 -0.262 0.000 0.891 246 E CA -0.406 55.951 56.400 -0.071 0.000 0.784 246 E CB 1.786 31.524 29.700 0.064 0.000 1.225 246 E HN 0.544 nan 8.360 nan 0.000 0.412 247 S N 3.015 118.503 115.700 -0.353 0.000 2.564 247 S HA 0.347 4.817 4.470 0.001 0.000 0.274 247 S C -0.453 173.885 174.600 -0.437 0.000 1.124 247 S CA -0.609 57.234 58.200 -0.594 0.000 0.869 247 S CB 1.611 64.453 63.200 -0.597 0.000 1.105 247 S HN 0.737 nan 8.310 nan 0.000 0.472 248 N N 1.573 119.819 118.700 -0.757 0.000 2.407 248 N HA 0.257 4.997 4.740 0.001 0.000 0.182 248 N C 0.265 175.413 175.510 -0.604 0.000 1.079 248 N CA 0.509 53.276 53.050 -0.471 0.000 0.882 248 N CB 0.497 38.599 38.487 -0.640 0.000 1.106 248 N HN 0.961 nan 8.380 nan 0.000 0.461 249 G N 1.270 109.634 108.800 -0.728 0.000 2.220 249 G HA2 -0.047 3.913 3.960 0.001 0.000 0.221 249 G HA3 -0.047 3.913 3.960 0.001 0.000 0.221 249 G C -1.369 172.933 174.900 -0.998 0.000 2.189 249 G CA -0.712 43.757 45.100 -1.052 0.000 1.153 249 G HN 0.252 nan 8.290 nan 0.000 0.621 250 N N 0.353 118.687 118.700 -0.610 0.000 2.466 250 N HA 0.245 4.985 4.740 0.001 0.000 0.272 250 N C -0.570 174.831 175.510 -0.183 0.000 1.455 250 N CA -0.414 52.239 53.050 -0.662 0.000 0.875 250 N CB 0.616 38.816 38.487 -0.478 0.000 1.372 250 N HN 0.422 nan 8.380 nan 0.000 0.492 251 F N 1.554 121.354 119.950 -0.250 0.000 2.420 251 F HA 0.499 5.026 4.527 0.001 0.000 0.352 251 F C -0.338 175.420 175.800 -0.069 0.000 1.108 251 F CA -1.444 56.473 58.000 -0.137 0.000 1.162 251 F CB 0.345 39.258 39.000 -0.146 0.000 1.118 251 F HN -0.051 nan 8.300 nan 0.000 0.510 252 I N 6.625 127.068 120.570 -0.212 0.000 2.337 252 I HA 0.378 4.549 4.170 0.001 0.000 0.285 252 I C 0.042 175.813 176.117 -0.576 0.000 1.041 252 I CA -0.343 60.783 61.300 -0.289 0.000 1.199 252 I CB 0.825 38.807 38.000 -0.031 0.000 1.370 252 I HN 0.738 nan 8.210 nan 0.000 0.470 253 A N 9.018 131.286 122.820 -0.919 0.000 2.354 253 A HA 0.639 4.959 4.320 0.001 0.000 0.269 253 A C -2.359 175.031 177.584 -0.324 0.000 1.109 253 A CA -1.413 50.000 52.037 -1.040 0.000 0.800 253 A CB -0.169 18.298 19.000 -0.887 0.000 1.045 253 A HN 0.362 nan 8.150 nan 0.000 0.489 254 P HA 0.048 nan 4.420 nan 0.000 0.269 254 P C 0.078 177.352 177.300 -0.043 0.000 1.209 254 P CA 0.297 63.389 63.100 -0.014 0.000 0.776 254 P CB 1.019 32.752 31.700 0.056 0.000 0.876 255 E N 1.408 121.575 120.200 -0.055 0.000 2.354 255 E HA 0.037 4.387 4.350 0.001 0.000 0.203 255 E C -0.385 175.942 176.600 -0.455 0.000 0.841 255 E CA 0.115 56.372 56.400 -0.239 0.000 1.046 255 E CB 0.277 29.821 29.700 -0.260 0.000 1.040 255 E HN 0.425 nan 8.360 nan 0.000 0.504 256 Y N 0.025 120.255 120.300 -0.117 0.000 2.487 256 Y HA 0.700 5.251 4.550 0.001 0.000 0.337 256 Y C 0.052 175.752 175.900 -0.332 0.000 1.076 256 Y CA -0.691 57.266 58.100 -0.238 0.000 1.115 256 Y CB 2.164 40.465 38.460 -0.266 0.000 1.235 256 Y HN 0.093 nan 8.280 nan 0.000 0.468 257 A N 1.050 123.712 122.820 -0.265 0.000 2.524 257 A HA 0.823 5.143 4.320 0.001 0.000 0.286 257 A C -2.323 174.914 177.584 -0.580 0.000 1.203 257 A CA -0.783 51.038 52.037 -0.360 0.000 0.736 257 A CB 1.052 20.000 19.000 -0.086 0.000 1.322 257 A HN 0.674 nan 8.150 nan 0.000 0.424 258 Y N 0.919 121.170 120.300 -0.082 0.000 2.331 258 Y HA 0.394 4.944 4.550 0.001 0.000 0.334 258 Y C 0.462 176.251 175.900 -0.185 0.000 0.960 258 Y CA -0.518 57.406 58.100 -0.292 0.000 1.130 258 Y CB 1.772 39.909 38.460 -0.539 0.000 1.164 258 Y HN 0.526 nan 8.280 nan 0.000 0.458 259 K N 4.253 124.637 120.400 -0.027 0.000 2.382 259 K HA 0.464 4.784 4.320 0.001 0.000 0.275 259 K C -0.802 175.836 176.600 0.064 0.000 1.009 259 K CA 0.168 56.493 56.287 0.062 0.000 0.970 259 K CB 0.747 33.320 32.500 0.121 0.000 0.934 259 K HN 0.626 nan 8.250 nan 0.000 0.479 260 I N 2.370 123.026 120.570 0.143 0.000 2.644 260 I HA 0.159 4.329 4.170 0.001 0.000 0.291 260 I C -1.212 174.996 176.117 0.153 0.000 1.180 260 I CA -0.957 60.453 61.300 0.184 0.000 1.040 260 I CB 2.344 40.461 38.000 0.195 0.000 1.255 260 I HN 0.205 nan 8.210 nan 0.000 0.422 261 V N 5.640 125.640 119.914 0.144 0.000 2.407 261 V HA 0.388 4.509 4.120 0.001 0.000 0.291 261 V C -0.381 175.732 176.094 0.032 0.000 1.018 261 V CA -0.718 61.629 62.300 0.078 0.000 0.842 261 V CB 1.920 33.779 31.823 0.059 0.000 0.996 261 V HN 0.608 nan 8.190 nan 0.000 0.426 262 K N 4.322 124.737 120.400 0.026 0.000 2.339 262 K HA 0.519 4.839 4.320 0.001 0.000 0.264 262 K C 0.152 176.750 176.600 -0.003 0.000 0.986 262 K CA -0.221 56.063 56.287 -0.004 0.000 0.866 262 K CB 1.000 33.515 32.500 0.025 0.000 1.103 262 K HN 0.509 nan 8.250 nan 0.000 0.441 263 K N 2.772 123.156 120.400 -0.026 0.000 2.506 263 K HA 0.181 4.501 4.320 0.001 0.000 0.204 263 K C -0.743 175.847 176.600 -0.016 0.000 1.045 263 K CA -0.311 55.968 56.287 -0.014 0.000 1.074 263 K CB 0.723 33.215 32.500 -0.014 0.000 0.842 263 K HN 0.609 nan 8.250 nan 0.000 0.514 264 D N 0.332 120.715 120.400 -0.029 0.000 2.299 264 D HA 0.324 4.964 4.640 0.001 0.000 0.243 264 D C 0.354 176.609 176.300 -0.075 0.000 0.982 264 D CA 0.036 53.990 54.000 -0.077 0.000 0.924 264 D CB 2.036 42.815 40.800 -0.037 0.000 1.238 264 D HN 0.088 nan 8.370 nan 0.000 0.484 265 S N 0.107 115.727 115.700 -0.134 0.000 4.143 265 S HA 0.601 5.072 4.470 0.001 0.000 0.215 265 S C -0.137 174.399 174.600 -0.106 0.000 1.163 265 S CA -0.294 57.866 58.200 -0.067 0.000 1.458 265 S CB 1.830 65.040 63.200 0.015 0.000 1.636 265 S HN 0.447 nan 8.310 nan 0.000 0.716 266 T N -0.363 114.167 114.554 -0.040 0.000 2.718 266 T HA 0.614 4.964 4.350 0.001 0.000 0.306 266 T C -2.185 172.520 174.700 0.010 0.000 1.485 266 T CA -0.554 61.537 62.100 -0.015 0.000 0.997 266 T CB 1.116 69.995 68.868 0.018 0.000 1.504 266 T HN 0.486 nan 8.240 nan 0.000 0.497 267 I N 2.462 123.029 120.570 -0.005 0.000 2.331 267 I HA 0.503 4.674 4.170 0.001 0.000 0.292 267 I C 0.224 176.328 176.117 -0.022 0.000 0.998 267 I CA -0.190 61.097 61.300 -0.023 0.000 1.267 267 I CB 1.373 39.329 38.000 -0.072 0.000 1.386 267 I HN 0.578 nan 8.210 nan 0.000 0.476 268 M N 6.553 126.153 119.600 -0.000 0.000 2.318 268 M HA 0.440 4.920 4.480 0.001 0.000 0.347 268 M C -0.974 175.295 176.300 -0.052 0.000 1.175 268 M CA -0.499 54.781 55.300 -0.034 0.000 1.075 268 M CB 0.734 33.323 32.600 -0.019 0.000 1.614 268 M HN 0.293 nan 8.290 nan 0.000 0.456 269 K N 3.242 123.598 120.400 -0.073 0.000 2.293 269 K HA 0.462 4.782 4.320 0.001 0.000 0.267 269 K C -1.327 175.226 176.600 -0.079 0.000 1.010 269 K CA -0.250 55.997 56.287 -0.068 0.000 0.875 269 K CB 1.559 34.027 32.500 -0.053 0.000 1.106 269 K HN 0.762 nan 8.250 nan 0.000 0.450 270 S N 1.734 117.392 115.700 -0.070 0.000 2.547 270 S HA 0.261 4.731 4.470 0.001 0.000 0.270 270 S C -0.392 174.173 174.600 -0.058 0.000 1.150 270 S CA -0.573 57.585 58.200 -0.069 0.000 0.850 270 S CB 1.052 64.207 63.200 -0.076 0.000 1.118 270 S HN 0.464 nan 8.310 nan 0.000 0.461 271 E N 2.303 122.474 120.200 -0.049 0.000 2.481 271 E HA 0.264 4.615 4.350 0.001 0.000 0.198 271 E C 0.301 176.877 176.600 -0.041 0.000 1.027 271 E CA -0.037 56.336 56.400 -0.044 0.000 0.900 271 E CB 0.031 29.711 29.700 -0.033 0.000 0.993 271 E HN 0.538 nan 8.360 nan 0.000 0.482 272 L N 1.006 122.205 121.223 -0.040 0.000 2.472 272 L HA 0.154 4.494 4.340 0.001 0.000 0.260 272 L C 0.752 177.608 176.870 -0.023 0.000 1.209 272 L CA 0.254 55.075 54.840 -0.030 0.000 0.817 272 L CB 0.465 42.504 42.059 -0.034 0.000 1.106 272 L HN -0.091 nan 8.230 nan 0.000 0.479 273 E N -0.637 119.557 120.200 -0.009 0.000 2.281 273 E HA 0.217 4.568 4.350 0.001 0.000 0.262 273 E C -1.267 175.368 176.600 0.058 0.000 0.933 273 E CA -0.915 55.493 56.400 0.014 0.000 0.809 273 E CB 1.759 31.463 29.700 0.006 0.000 1.242 273 E HN 0.281 nan 8.360 nan 0.000 0.418 274 Y N 0.542 120.806 120.300 -0.060 0.000 2.903 274 Y HA 0.170 4.720 4.550 0.000 0.000 0.338 274 Y C 0.204 176.088 175.900 -0.026 0.000 1.265 274 Y CA 0.734 58.806 58.100 -0.046 0.000 1.532 274 Y CB 0.527 38.951 38.460 -0.059 0.000 1.293 274 Y HN 0.436 nan 8.280 nan 0.000 0.609 275 G N 5.270 113.736 108.800 -0.556 0.000 2.702 275 G HA2 0.293 4.254 3.960 0.001 0.000 0.295 275 G HA3 0.293 4.254 3.960 0.001 0.000 0.295 275 G C -1.337 173.094 174.900 -0.782 0.000 1.446 275 G CA -1.212 43.608 45.100 -0.467 0.000 0.983 275 G HN 0.711 nan 8.290 nan 0.000 0.520 276 N N 0.459 118.781 118.700 -0.629 0.000 2.359 276 N HA 0.366 5.107 4.740 0.001 0.000 0.261 276 N C -0.097 175.250 175.510 -0.271 0.000 1.267 276 N CA 0.398 53.176 53.050 -0.453 0.000 0.864 276 N CB 1.057 39.483 38.487 -0.101 0.000 1.063 276 N HN 0.686 nan 8.380 nan 0.000 0.474 277 c N 2.384 120.869 118.600 -0.191 0.000 2.764 277 c HA 0.437 5.007 4.570 0.001 0.000 0.331 277 c C -2.022 172.043 174.090 -0.042 0.000 1.166 277 c CA -0.907 55.346 56.329 -0.126 0.000 1.099 277 c CB 0.470 42.861 42.510 -0.198 0.000 1.330 277 c HN 0.879 nan 8.230 nan 0.000 0.519 278 N N 1.252 119.943 118.700 -0.014 0.000 2.260 278 N HA 0.879 5.620 4.740 0.001 0.000 0.293 278 N C -0.604 174.911 175.510 0.010 0.000 1.058 278 N CA 0.478 53.539 53.050 0.019 0.000 0.824 278 N CB 2.460 40.961 38.487 0.024 0.000 1.551 278 N HN 1.060 nan 8.380 nan 0.000 0.475 279 T N -0.993 113.573 114.554 0.019 0.000 2.778 279 T HA 0.471 4.821 4.350 0.001 0.000 0.293 279 T C 0.236 174.935 174.700 -0.001 0.000 1.144 279 T CA -0.729 61.371 62.100 -0.000 0.000 1.010 279 T CB 1.639 70.496 68.868 -0.019 0.000 1.325 279 T HN 0.350 nan 8.240 nan 0.000 0.515 280 K N -0.736 119.653 120.400 -0.018 0.000 2.358 280 K HA 0.436 4.757 4.320 0.001 0.000 0.200 280 K C -0.355 176.217 176.600 -0.047 0.000 1.030 280 K CA -0.137 56.137 56.287 -0.022 0.000 1.097 280 K CB 0.383 32.872 32.500 -0.019 0.000 0.862 280 K HN 0.640 nan 8.250 nan 0.000 0.534 281 c N 0.938 119.498 118.600 -0.068 0.000 2.947 281 c HA 0.356 4.927 4.570 0.001 0.000 0.401 281 c C -1.778 172.230 174.090 -0.135 0.000 1.019 281 c CA -0.689 55.575 56.329 -0.108 0.000 1.230 281 c CB 1.038 43.484 42.510 -0.106 0.000 1.644 281 c HN 0.367 nan 8.230 nan 0.000 0.523 282 Q N 2.853 122.536 119.800 -0.195 0.000 2.399 282 Q HA 0.910 5.251 4.340 0.001 0.000 0.276 282 Q C -0.831 175.020 176.000 -0.250 0.000 1.098 282 Q CA -0.011 55.658 55.803 -0.224 0.000 0.827 282 Q CB 2.399 30.933 28.738 -0.340 0.000 1.386 282 Q HN 0.815 nan 8.270 nan 0.000 0.443 283 T N 3.022 117.435 114.554 -0.236 0.000 2.982 283 T HA 0.361 4.711 4.350 0.001 0.000 0.321 283 T C -2.351 172.173 174.700 -0.293 0.000 1.229 283 T CA -1.112 60.828 62.100 -0.268 0.000 1.044 283 T CB 1.583 70.324 68.868 -0.211 0.000 1.184 283 T HN 0.522 nan 8.240 nan 0.000 0.477 284 P HA -0.058 nan 4.420 nan 0.000 0.222 284 P C 1.032 178.185 177.300 -0.246 0.000 1.142 284 P CA 1.266 64.174 63.100 -0.320 0.000 0.788 284 P CB 0.076 31.508 31.700 -0.447 0.000 0.767 285 M N -2.064 117.364 119.600 -0.286 0.000 2.465 285 M HA 0.306 4.787 4.480 0.001 0.000 0.249 285 M C 0.896 176.875 176.300 -0.536 0.000 1.130 285 M CA 0.458 55.556 55.300 -0.336 0.000 1.067 285 M CB 0.557 32.957 32.600 -0.332 0.000 1.394 285 M HN -0.056 nan 8.290 nan 0.000 0.483 286 G N 0.224 108.786 108.800 -0.398 0.000 2.352 286 G HA2 0.430 4.391 3.960 0.001 0.000 0.302 286 G HA3 0.430 4.391 3.960 0.001 0.000 0.302 286 G C -1.866 172.955 174.900 -0.131 0.000 1.370 286 G CA -0.612 44.348 45.100 -0.233 0.000 0.918 286 G HN 0.232 nan 8.290 nan 0.000 0.610 287 A N -0.627 122.168 122.820 -0.043 0.000 2.351 287 A HA 0.775 5.095 4.320 0.001 0.000 0.257 287 A C 0.108 177.690 177.584 -0.004 0.000 1.087 287 A CA -0.157 51.856 52.037 -0.039 0.000 0.798 287 A CB 0.267 19.253 19.000 -0.023 0.000 1.033 287 A HN 0.944 nan 8.150 nan 0.000 0.488 288 I N 1.718 122.263 120.570 -0.041 0.000 2.418 288 I HA 0.164 4.335 4.170 0.001 0.000 0.287 288 I C -0.216 175.881 176.117 -0.033 0.000 1.008 288 I CA -0.572 60.709 61.300 -0.032 0.000 1.104 288 I CB 1.774 39.719 38.000 -0.093 0.000 1.264 288 I HN 0.624 nan 8.210 nan 0.000 0.438 289 N N 5.091 123.783 118.700 -0.014 0.000 2.968 289 N HA 0.064 4.804 4.740 0.001 0.000 0.271 289 N C -0.135 175.368 175.510 -0.012 0.000 1.174 289 N CA -0.132 52.910 53.050 -0.013 0.000 1.096 289 N CB 0.249 38.732 38.487 -0.007 0.000 1.403 289 N HN 0.612 nan 8.380 nan 0.000 0.522 290 S N 0.113 115.800 115.700 -0.022 0.000 2.572 290 S HA 0.324 4.795 4.470 0.001 0.000 0.279 290 S C 0.756 175.347 174.600 -0.015 0.000 1.341 290 S CA -0.423 57.766 58.200 -0.019 0.000 1.043 290 S CB 1.441 64.621 63.200 -0.034 0.000 0.887 290 S HN 0.339 nan 8.310 nan 0.000 0.516 291 S N 0.371 116.065 115.700 -0.010 0.000 2.597 291 S HA 0.202 4.672 4.470 0.001 0.000 0.275 291 S C 0.188 174.774 174.600 -0.022 0.000 1.040 291 S CA -0.424 57.767 58.200 -0.015 0.000 1.187 291 S CB -0.108 63.088 63.200 -0.006 0.000 0.988 291 S HN 0.600 nan 8.310 nan 0.000 0.490 292 M N 2.888 122.484 119.600 -0.007 0.000 2.245 292 M HA 0.243 4.723 4.480 0.001 0.000 0.330 292 M C -2.004 174.243 176.300 -0.088 0.000 1.098 292 M CA -1.870 53.425 55.300 -0.008 0.000 1.172 292 M CB -0.707 31.926 32.600 0.055 0.000 1.467 292 M HN -0.052 nan 8.290 nan 0.000 0.454 293 P HA 0.195 nan 4.420 nan 0.000 0.255 293 P C -0.821 175.962 177.300 -0.861 0.000 1.248 293 P CA 0.568 63.329 63.100 -0.566 0.000 0.807 293 P CB 0.160 31.381 31.700 -0.798 0.000 1.150 294 F N 0.618 120.609 119.950 0.069 0.000 2.591 294 F HA 0.428 4.956 4.527 0.001 0.000 0.309 294 F C 0.688 176.562 175.800 0.122 0.000 1.098 294 F CA -0.972 57.063 58.000 0.060 0.000 0.937 294 F CB 1.674 40.669 39.000 -0.007 0.000 1.250 294 F HN -0.097 nan 8.300 nan 0.000 0.447 295 H N 0.740 119.942 119.070 0.220 0.000 2.949 295 H HA 0.495 5.051 4.556 0.001 0.000 0.356 295 H C -1.345 174.058 175.328 0.125 0.000 1.212 295 H CA -1.069 55.080 56.048 0.168 0.000 1.136 295 H CB 2.097 31.962 29.762 0.172 0.000 1.869 295 H HN 0.616 nan 8.280 nan 0.000 0.556 296 N N 1.191 119.933 118.700 0.071 0.000 2.305 296 N HA 0.068 4.808 4.740 0.001 0.000 0.248 296 N C 0.582 176.290 175.510 0.330 0.000 1.290 296 N CA -0.305 52.712 53.050 -0.055 0.000 0.873 296 N CB 0.024 38.451 38.487 -0.100 0.000 1.261 296 N HN 0.507 nan 8.380 nan 0.000 0.504 297 I N -0.338 120.600 120.570 0.614 0.000 2.162 297 I HA -0.006 4.164 4.170 0.001 0.000 0.238 297 I C 0.248 176.628 176.117 0.438 0.000 1.076 297 I CA 1.243 62.838 61.300 0.492 0.000 1.353 297 I CB -0.687 37.575 38.000 0.436 0.000 1.063 297 I HN 0.271 nan 8.210 nan 0.000 0.408 298 H N 0.536 119.789 119.070 0.304 0.000 3.123 298 H HA 0.183 4.739 4.556 0.001 0.000 0.346 298 H C -2.213 172.774 175.328 -0.568 0.000 1.138 298 H CA -0.996 54.990 56.048 -0.103 0.000 1.273 298 H CB 2.707 32.431 29.762 -0.063 0.000 1.926 298 H HN -0.220 nan 8.280 nan 0.000 0.524 299 P HA -0.009 nan 4.420 nan 0.000 0.219 299 P C 0.626 177.843 177.300 -0.138 0.000 1.150 299 P CA 0.611 63.289 63.100 -0.703 0.000 0.814 299 P CB 0.761 32.150 31.700 -0.518 0.000 0.787 300 L N 1.469 122.739 121.223 0.078 0.000 2.480 300 L HA 0.172 4.513 4.340 0.001 0.000 0.243 300 L C 0.992 177.771 176.870 -0.151 0.000 1.315 300 L CA -0.455 54.348 54.840 -0.062 0.000 1.231 300 L CB -0.872 41.135 42.059 -0.086 0.000 1.444 300 L HN 0.006 nan 8.230 nan 0.000 0.409 301 T N -1.839 112.654 114.554 -0.100 0.000 2.881 301 T HA 0.727 5.077 4.350 0.001 0.000 0.278 301 T C -0.125 174.486 174.700 -0.147 0.000 0.982 301 T CA -0.583 61.436 62.100 -0.134 0.000 0.989 301 T CB 2.121 70.941 68.868 -0.080 0.000 1.058 301 T HN 0.153 nan 8.240 nan 0.000 0.529 302 I N 0.818 121.265 120.570 -0.204 0.000 2.548 302 I HA 0.634 4.804 4.170 0.001 0.000 0.287 302 I C 0.562 176.566 176.117 -0.189 0.000 1.103 302 I CA -0.286 60.886 61.300 -0.214 0.000 1.049 302 I CB 1.561 39.339 38.000 -0.369 0.000 1.232 302 I HN 1.241 nan 8.210 nan 0.000 0.429 303 G N 4.867 113.600 108.800 -0.112 0.000 2.270 303 G HA2 -0.022 3.938 3.960 0.001 0.000 0.268 303 G HA3 -0.022 3.938 3.960 0.001 0.000 0.268 303 G C -1.340 173.531 174.900 -0.048 0.000 1.312 303 G CA -0.863 44.189 45.100 -0.080 0.000 1.050 303 G HN 0.521 nan 8.290 nan 0.000 0.474 304 E N 0.098 120.274 120.200 -0.041 0.000 2.028 304 E HA 0.515 4.866 4.350 0.001 0.000 0.266 304 E C -0.518 176.063 176.600 -0.032 0.000 0.962 304 E CA -0.361 56.023 56.400 -0.027 0.000 0.784 304 E CB 0.837 30.524 29.700 -0.022 0.000 1.114 304 E HN 0.608 nan 8.360 nan 0.000 0.414 305 c N 3.977 122.567 118.600 -0.017 0.000 2.454 305 c HA 0.523 5.093 4.570 0.001 0.000 0.336 305 c C -2.006 172.108 174.090 0.040 0.000 1.189 305 c CA -1.853 54.469 56.329 -0.012 0.000 1.877 305 c CB 0.807 43.308 42.510 -0.016 0.000 2.348 305 c HN 0.607 nan 8.230 nan 0.000 0.508 306 P HA 0.052 nan 4.420 nan 0.000 0.267 306 P C -0.638 176.819 177.300 0.262 0.000 1.200 306 P CA 0.186 63.350 63.100 0.108 0.000 0.772 306 P CB 0.398 32.200 31.700 0.169 0.000 0.855 307 K N 2.172 122.645 120.400 0.122 0.000 2.448 307 K HA -0.001 4.319 4.320 0.001 0.000 0.278 307 K C 0.088 176.809 176.600 0.200 0.000 1.009 307 K CA 0.153 56.553 56.287 0.189 0.000 0.995 307 K CB -0.102 32.504 32.500 0.176 0.000 0.917 307 K HN 0.507 nan 8.250 nan 0.000 0.481 308 Y N 2.240 122.511 120.300 -0.048 0.000 2.304 308 Y HA 0.285 4.836 4.550 0.000 0.000 0.328 308 Y C -0.464 175.346 175.900 -0.151 0.000 1.123 308 Y CA -0.333 57.541 58.100 -0.377 0.000 1.218 308 Y CB 0.954 39.219 38.460 -0.326 0.000 1.207 308 Y HN 0.262 nan 8.280 nan 0.000 0.495 309 V N 6.714 126.152 119.914 -0.794 0.000 3.007 309 V HA 0.317 4.437 4.120 0.001 0.000 0.311 309 V C -1.003 174.690 176.094 -0.668 0.000 1.120 309 V CA -1.376 60.606 62.300 -0.528 0.000 0.980 309 V CB 2.276 33.925 31.823 -0.290 0.000 1.033 309 V HN 0.728 nan 8.190 nan 0.000 0.429 310 K N 3.305 123.454 120.400 -0.418 0.000 2.229 310 K HA 0.579 4.899 4.320 0.001 0.000 0.247 310 K C -0.556 175.919 176.600 -0.209 0.000 1.117 310 K CA 0.099 56.200 56.287 -0.309 0.000 1.036 310 K CB 0.326 32.705 32.500 -0.202 0.000 1.654 310 K HN 0.867 nan 8.250 nan 0.000 0.405 311 S N 0.929 116.512 115.700 -0.196 0.000 2.627 311 S HA 0.274 4.745 4.470 0.001 0.000 0.268 311 S C -0.353 174.187 174.600 -0.101 0.000 1.130 311 S CA -1.020 57.098 58.200 -0.136 0.000 0.819 311 S CB 0.794 63.904 63.200 -0.150 0.000 1.100 311 S HN 0.425 nan 8.310 nan 0.000 0.465 312 N N 0.212 118.870 118.700 -0.071 0.000 2.414 312 N HA 0.201 4.941 4.740 0.001 0.000 0.177 312 N C -0.229 175.261 175.510 -0.034 0.000 1.062 312 N CA 0.238 53.263 53.050 -0.042 0.000 0.890 312 N CB 0.086 38.554 38.487 -0.031 0.000 1.070 312 N HN 0.475 nan 8.380 nan 0.000 0.454 313 R N 0.742 121.214 120.500 -0.047 0.000 2.451 313 R HA 0.450 4.790 4.340 0.001 0.000 0.307 313 R C -0.993 175.275 176.300 -0.054 0.000 0.965 313 R CA -0.315 55.763 56.100 -0.037 0.000 0.865 313 R CB 1.403 31.683 30.300 -0.034 0.000 1.174 313 R HN -0.020 nan 8.270 nan 0.000 0.455 314 L N 4.388 125.589 121.223 -0.037 0.000 2.457 314 L HA 0.390 4.730 4.340 0.001 0.000 0.252 314 L C -0.847 176.023 176.870 -0.000 0.000 1.132 314 L CA -0.676 54.138 54.840 -0.043 0.000 0.938 314 L CB 1.720 43.737 42.059 -0.069 0.000 1.246 314 L HN 0.222 nan 8.230 nan 0.000 0.476 315 V N 2.992 122.903 119.914 -0.005 0.000 2.384 315 V HA 0.384 4.504 4.120 0.001 0.000 0.287 315 V C -0.142 175.959 176.094 0.012 0.000 1.020 315 V CA -0.490 61.816 62.300 0.010 0.000 0.850 315 V CB 2.328 34.154 31.823 0.005 0.000 0.987 315 V HN 0.327 nan 8.190 nan 0.000 0.436 316 L N 4.507 125.745 121.223 0.025 0.000 2.309 316 L HA 0.787 5.128 4.340 0.001 0.000 0.282 316 L C 0.561 177.450 176.870 0.031 0.000 1.036 316 L CA -0.136 54.720 54.840 0.027 0.000 0.806 316 L CB 1.593 43.675 42.059 0.038 0.000 1.220 316 L HN 0.739 nan 8.230 nan 0.000 0.429 317 A N 3.155 125.990 122.820 0.026 0.000 2.404 317 A HA 0.475 4.795 4.320 0.001 0.000 0.273 317 A C 0.761 178.374 177.584 0.048 0.000 1.144 317 A CA 0.100 52.156 52.037 0.031 0.000 0.806 317 A CB -0.099 18.911 19.000 0.017 0.000 1.080 317 A HN 0.920 nan 8.150 nan 0.000 0.509 318 T N 2.619 117.220 114.554 0.078 0.000 2.914 318 T HA 0.201 4.551 4.350 0.001 0.000 0.240 318 T C 1.661 176.444 174.700 0.139 0.000 1.025 318 T CA 0.882 63.042 62.100 0.101 0.000 1.198 318 T CB -0.589 68.356 68.868 0.128 0.000 0.892 318 T HN 0.804 nan 8.240 nan 0.000 0.417 319 G N 1.651 110.586 108.800 0.225 0.000 2.608 319 G HA2 0.518 4.478 3.960 0.001 0.000 0.212 319 G HA3 0.518 4.478 3.960 0.001 0.000 0.212 319 G C -0.059 174.892 174.900 0.084 0.000 1.572 319 G CA -0.086 45.158 45.100 0.239 0.000 1.064 319 G HN 0.542 nan 8.290 nan 0.000 0.556 320 L N -3.688 117.558 121.223 0.039 0.000 2.161 320 L HA 0.662 5.002 4.340 0.001 0.000 0.248 320 L C -0.174 176.676 176.870 -0.033 0.000 1.088 320 L CA -1.397 53.436 54.840 -0.012 0.000 0.987 320 L CB 1.151 43.187 42.059 -0.038 0.000 1.563 320 L HN 0.180 nan 8.230 nan 0.000 0.472 321 R N 1.727 122.187 120.500 -0.067 0.000 2.605 321 R HA 0.123 4.463 4.340 0.001 0.000 0.271 321 R C -0.328 175.992 176.300 0.033 0.000 1.418 321 R CA 0.087 56.164 56.100 -0.038 0.000 1.102 321 R CB -0.706 29.551 30.300 -0.072 0.000 1.131 321 R HN 0.496 nan 8.270 nan 0.000 0.554 322 N N 2.179 120.881 118.700 0.004 0.000 2.868 322 N HA 0.002 4.743 4.740 0.001 0.000 0.252 322 N C -0.934 174.570 175.510 -0.010 0.000 1.130 322 N CA -0.196 52.850 53.050 -0.007 0.000 1.026 322 N CB 0.575 39.016 38.487 -0.075 0.000 1.335 322 N HN 0.437 nan 8.380 nan 0.000 0.516 323 S N 2.826 118.537 115.700 0.018 0.000 2.449 323 S HA 0.527 4.997 4.470 0.001 0.000 0.310 323 S C -1.626 172.972 174.600 -0.003 0.000 1.096 323 S CA -1.024 57.179 58.200 0.005 0.000 1.095 323 S CB 1.399 64.608 63.200 0.014 0.000 1.007 323 S HN 0.401 nan 8.310 nan 0.000 0.474 324 P HA 0.000 nan 4.420 nan 0.000 0.216 324 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 324 P CB 0.000 31.688 31.700 -0.020 0.000 0.726