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 1dhp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYYNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI KEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.938 176.300 -0.603 0.000 1.140 1 M CA 0.000 54.965 55.300 -0.559 0.000 0.988 1 M CB 0.000 32.388 32.600 -0.353 0.000 1.302 2 F N 1.061 120.971 119.950 -0.066 0.000 2.739 2 F HA 0.596 5.123 4.527 0.000 0.000 0.345 2 F C -0.295 175.470 175.800 -0.059 0.000 1.373 2 F CA -0.291 57.660 58.000 -0.081 0.000 1.160 2 F CB 0.535 39.465 39.000 -0.116 0.000 1.137 2 F HN 0.156 nan 8.300 nan 0.000 0.524 3 T N -0.748 113.847 114.554 0.068 0.000 2.889 3 T HA 0.642 4.992 4.350 0.000 0.000 0.315 3 T C 0.049 174.776 174.700 0.046 0.000 1.291 3 T CA -0.165 61.982 62.100 0.078 0.000 1.028 3 T CB 1.986 70.887 68.868 0.055 0.000 1.235 3 T HN 0.651 nan 8.240 nan 0.000 0.491 4 G N 1.794 110.634 108.800 0.067 0.000 2.542 4 G HA2 -0.146 3.814 3.960 0.000 0.000 0.235 4 G HA3 -0.146 3.814 3.960 0.000 0.000 0.235 4 G C 0.018 174.937 174.900 0.031 0.000 1.286 4 G CA -0.037 45.089 45.100 0.042 0.000 0.904 4 G HN 1.135 nan 8.290 nan 0.000 0.577 5 S N 0.343 116.053 115.700 0.016 0.000 2.485 5 S HA 0.561 5.031 4.470 0.000 0.000 0.312 5 S C 0.486 175.076 174.600 -0.016 0.000 1.102 5 S CA -0.443 57.764 58.200 0.012 0.000 1.066 5 S CB -0.843 62.370 63.200 0.022 0.000 1.102 5 S HN 0.566 nan 8.310 nan 0.000 0.519 6 I N 4.771 125.326 120.570 -0.025 0.000 2.336 6 I HA 0.361 4.531 4.170 0.000 0.000 0.292 6 I C 0.063 176.133 176.117 -0.079 0.000 0.991 6 I CA -0.751 60.517 61.300 -0.054 0.000 1.227 6 I CB 1.744 39.726 38.000 -0.030 0.000 1.366 6 I HN 0.247 nan 8.210 nan 0.000 0.466 7 V N 6.641 126.468 119.914 -0.145 0.000 2.439 7 V HA 0.590 4.710 4.120 0.000 0.000 0.282 7 V C 0.394 176.407 176.094 -0.136 0.000 1.039 7 V CA -0.386 61.816 62.300 -0.164 0.000 0.913 7 V CB 1.550 33.150 31.823 -0.373 0.000 0.983 7 V HN 0.829 nan 8.190 nan 0.000 0.460 8 A N 7.848 130.621 122.820 -0.079 0.000 2.650 8 A HA 0.462 4.782 4.320 0.000 0.000 0.320 8 A C -0.034 177.524 177.584 -0.042 0.000 1.466 8 A CA -0.244 51.755 52.037 -0.063 0.000 1.099 8 A CB -0.349 18.627 19.000 -0.041 0.000 1.136 8 A HN 0.909 nan 8.150 nan 0.000 0.532 9 I N 3.528 124.061 120.570 -0.061 0.000 2.575 9 I HA 0.231 4.401 4.170 0.000 0.000 0.285 9 I C 0.631 176.745 176.117 -0.005 0.000 1.085 9 I CA -0.327 60.958 61.300 -0.025 0.000 1.403 9 I CB 1.275 39.251 38.000 -0.039 0.000 1.409 9 I HN 0.551 nan 8.210 nan 0.000 0.557 10 V N 3.463 123.387 119.914 0.018 0.000 3.133 10 V HA 0.303 4.423 4.120 0.000 0.000 0.305 10 V C 0.163 176.258 176.094 0.003 0.000 1.084 10 V CA -0.348 61.956 62.300 0.007 0.000 1.089 10 V CB 0.967 32.795 31.823 0.009 0.000 1.073 10 V HN 0.762 nan 8.190 nan 0.000 0.477 11 T N 4.994 119.545 114.554 -0.004 0.000 2.910 11 T HA 0.389 4.739 4.350 0.000 0.000 0.323 11 T C -2.455 172.244 174.700 -0.001 0.000 1.091 11 T CA -0.763 61.334 62.100 -0.004 0.000 0.960 11 T CB 0.680 69.541 68.868 -0.012 0.000 1.024 11 T HN 0.795 nan 8.240 nan 0.000 0.509 12 P HA 0.215 nan 4.420 nan 0.000 0.268 12 P C -0.701 176.598 177.300 -0.002 0.000 1.204 12 P CA -0.189 62.907 63.100 -0.006 0.000 0.768 12 P CB 0.679 32.372 31.700 -0.011 0.000 0.842 13 M N 1.847 121.445 119.600 -0.004 0.000 2.602 13 M HA 0.279 4.759 4.480 0.000 0.000 0.312 13 M C 0.503 176.802 176.300 -0.002 0.000 1.181 13 M CA -0.851 54.449 55.300 0.001 0.000 0.910 13 M CB 1.828 34.431 32.600 0.004 0.000 1.723 13 M HN 0.312 nan 8.290 nan 0.000 0.459 14 D N 0.562 120.962 120.400 0.001 0.000 2.440 14 D HA 0.101 4.742 4.640 0.000 0.000 0.269 14 D C 0.433 176.734 176.300 0.001 0.000 1.249 14 D CA -0.189 53.810 54.000 -0.001 0.000 1.055 14 D CB 0.384 41.185 40.800 0.001 0.000 1.104 14 D HN 0.517 nan 8.370 nan 0.000 0.561 15 E N -0.937 119.264 120.200 0.002 0.000 2.268 15 E HA -0.088 4.262 4.350 0.000 0.000 0.195 15 E C 1.392 177.995 176.600 0.006 0.000 0.995 15 E CA 1.090 57.492 56.400 0.004 0.000 0.836 15 E CB -0.263 29.439 29.700 0.003 0.000 0.763 15 E HN 0.448 nan 8.360 nan 0.000 0.491 16 K N -0.658 119.745 120.400 0.005 0.000 2.444 16 K HA 0.160 4.480 4.320 0.000 0.000 0.193 16 K C 0.795 177.399 176.600 0.008 0.000 1.024 16 K CA 0.496 56.787 56.287 0.006 0.000 1.077 16 K CB 0.424 32.928 32.500 0.006 0.000 0.833 16 K HN 0.238 nan 8.250 nan 0.000 0.517 17 G N 1.706 110.511 108.800 0.008 0.000 2.132 17 G HA2 -0.254 3.707 3.960 0.000 0.000 0.234 17 G HA3 -0.254 3.707 3.960 0.000 0.000 0.234 17 G C -0.588 174.319 174.900 0.011 0.000 0.989 17 G CA -0.131 44.974 45.100 0.009 0.000 0.676 17 G HN 0.406 nan 8.290 nan 0.000 0.522 18 N N -1.064 117.643 118.700 0.011 0.000 2.370 18 N HA 0.546 5.286 4.740 0.000 0.000 0.303 18 N C 0.159 175.678 175.510 0.014 0.000 1.103 18 N CA -0.559 52.500 53.050 0.015 0.000 0.848 18 N CB 2.681 41.177 38.487 0.015 0.000 1.235 18 N HN 0.230 nan 8.380 nan 0.000 0.496 19 V N 1.301 121.226 119.914 0.018 0.000 2.720 19 V HA -0.091 4.029 4.120 0.000 0.000 0.307 19 V C -0.243 175.858 176.094 0.013 0.000 1.071 19 V CA 0.103 62.412 62.300 0.016 0.000 1.199 19 V CB 0.004 31.841 31.823 0.024 0.000 0.900 19 V HN 0.817 nan 8.190 nan 0.000 0.494 20 C N 8.059 127.364 119.300 0.007 0.000 2.203 20 C HA 0.417 4.877 4.460 0.000 0.000 0.325 20 C C 1.658 176.651 174.990 0.005 0.000 1.156 20 C CA -0.473 58.547 59.018 0.003 0.000 1.597 20 C CB -0.355 27.382 27.740 -0.004 0.000 2.148 20 C HN 1.135 nan 8.230 nan 0.000 0.472 21 R N 3.840 124.346 120.500 0.008 0.000 2.091 21 R HA -0.128 4.212 4.340 0.000 0.000 0.238 21 R C 2.092 178.396 176.300 0.007 0.000 1.136 21 R CA 2.158 58.265 56.100 0.011 0.000 0.959 21 R CB -0.130 30.177 30.300 0.013 0.000 0.856 21 R HN 0.852 nan 8.270 nan 0.000 0.437 22 A N 0.094 122.914 122.820 0.001 0.000 1.865 22 A HA -0.165 4.155 4.320 0.000 0.000 0.217 22 A C 2.223 179.802 177.584 -0.008 0.000 1.191 22 A CA 2.072 54.107 52.037 -0.004 0.000 0.623 22 A CB -0.711 18.284 19.000 -0.009 0.000 0.826 22 A HN 0.447 nan 8.150 nan 0.000 0.444 23 S N -0.667 115.025 115.700 -0.013 0.000 2.382 23 S HA -0.118 4.352 4.470 0.000 0.000 0.228 23 S C 1.824 176.419 174.600 -0.008 0.000 1.027 23 S CA 1.354 59.541 58.200 -0.022 0.000 0.991 23 S CB -0.379 62.804 63.200 -0.029 0.000 0.823 23 S HN 0.450 nan 8.310 nan 0.000 0.469 24 L N 2.160 123.386 121.223 0.006 0.000 2.056 24 L HA 0.019 4.359 4.340 0.000 0.000 0.207 24 L C 2.166 179.056 176.870 0.032 0.000 1.078 24 L CA 1.778 56.631 54.840 0.022 0.000 0.749 24 L CB -0.525 41.548 42.059 0.022 0.000 0.901 24 L HN 0.153 nan 8.230 nan 0.000 0.433 25 K N -0.396 120.018 120.400 0.022 0.000 2.057 25 K HA -0.260 4.060 4.320 0.000 0.000 0.207 25 K C 2.313 178.930 176.600 0.028 0.000 1.049 25 K CA 1.698 58.000 56.287 0.025 0.000 0.931 25 K CB -0.134 32.375 32.500 0.015 0.000 0.714 25 K HN 0.287 nan 8.250 nan 0.000 0.440 26 K N 0.773 121.180 120.400 0.012 0.000 2.032 26 K HA -0.130 4.190 4.320 0.000 0.000 0.209 26 K C 2.180 178.796 176.600 0.027 0.000 1.048 26 K CA 1.386 57.675 56.287 0.002 0.000 0.927 26 K CB -0.098 32.382 32.500 -0.034 0.000 0.712 26 K HN 0.155 nan 8.250 nan 0.000 0.441 27 L N 0.746 121.990 121.223 0.035 0.000 2.046 27 L HA -0.200 4.140 4.340 0.000 0.000 0.208 27 L C 2.408 179.406 176.870 0.214 0.000 1.077 27 L CA 1.215 56.116 54.840 0.102 0.000 0.747 27 L CB -0.393 41.737 42.059 0.120 0.000 0.896 27 L HN 0.249 nan 8.230 nan 0.000 0.432 28 I N -0.343 120.324 120.570 0.162 0.000 2.286 28 I HA -0.280 3.891 4.170 0.000 0.000 0.248 28 I C 2.073 178.262 176.117 0.119 0.000 1.115 28 I CA 1.095 62.489 61.300 0.158 0.000 1.392 28 I CB -0.408 37.646 38.000 0.089 0.000 1.065 28 I HN 0.258 nan 8.210 nan 0.000 0.418 29 D N 0.206 120.657 120.400 0.084 0.000 2.117 29 D HA -0.233 4.407 4.640 0.000 0.000 0.197 29 D C 1.924 178.258 176.300 0.056 0.000 0.987 29 D CA 1.291 55.325 54.000 0.056 0.000 0.829 29 D CB -0.408 40.417 40.800 0.042 0.000 0.961 29 D HN 0.361 nan 8.370 nan 0.000 0.460 30 Y N 1.414 121.661 120.300 -0.088 0.000 2.165 30 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 30 Y C 2.323 178.098 175.900 -0.208 0.000 1.155 30 Y CA 1.812 59.807 58.100 -0.175 0.000 1.164 30 Y CB -0.391 37.909 38.460 -0.268 0.000 0.978 30 Y HN 0.141 nan 8.280 nan 0.000 0.513 31 H N -1.211 117.802 119.070 -0.095 0.000 2.395 31 H HA -0.085 4.471 4.556 0.000 0.000 0.299 31 H C 2.537 177.770 175.328 -0.159 0.000 1.070 31 H CA 1.619 57.544 56.048 -0.206 0.000 1.356 31 H CB -0.458 29.267 29.762 -0.061 0.000 1.401 31 H HN 0.344 nan 8.280 nan 0.000 0.524 32 V N 1.058 120.978 119.914 0.009 0.000 2.343 32 V HA -0.230 3.890 4.120 0.000 0.000 0.247 32 V C 2.757 178.818 176.094 -0.055 0.000 1.051 32 V CA 1.602 63.894 62.300 -0.014 0.000 1.036 32 V CB -0.875 30.949 31.823 0.002 0.000 0.654 32 V HN 0.450 nan 8.190 nan 0.000 0.451 33 A N -0.708 122.063 122.820 -0.082 0.000 1.897 33 A HA -0.145 4.175 4.320 0.000 0.000 0.215 33 A C 2.388 179.892 177.584 -0.134 0.000 1.181 33 A CA 1.855 53.839 52.037 -0.089 0.000 0.620 33 A CB -0.588 18.373 19.000 -0.066 0.000 0.821 33 A HN 0.489 nan 8.150 nan 0.000 0.443 34 S N -1.367 114.184 115.700 -0.249 0.000 2.507 34 S HA 0.258 4.728 4.470 0.000 0.000 0.235 34 S C 1.429 175.936 174.600 -0.156 0.000 0.988 34 S CA 1.021 59.056 58.200 -0.274 0.000 0.944 34 S CB -0.204 62.653 63.200 -0.571 0.000 0.762 34 S HN 1.675 nan 8.310 nan 0.000 0.526 35 G N 1.421 110.155 108.800 -0.110 0.000 2.132 35 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 35 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 35 G C 0.113 174.984 174.900 -0.048 0.000 0.989 35 G CA 0.152 45.211 45.100 -0.068 0.000 0.676 35 G HN 0.449 nan 8.290 nan 0.000 0.522 36 T N 0.984 115.519 114.554 -0.031 0.000 2.940 36 T HA 0.372 4.722 4.350 0.000 0.000 0.309 36 T C 1.698 176.377 174.700 -0.035 0.000 1.056 36 T CA 0.664 62.761 62.100 -0.006 0.000 1.137 36 T CB 1.348 70.251 68.868 0.059 0.000 0.976 36 T HN 0.230 nan 8.240 nan 0.000 0.547 37 S N 1.391 117.065 115.700 -0.044 0.000 2.395 37 S HA 0.333 4.803 4.470 0.000 0.000 0.225 37 S C 0.872 175.425 174.600 -0.079 0.000 1.027 37 S CA 0.513 58.678 58.200 -0.059 0.000 0.965 37 S CB 0.065 63.234 63.200 -0.051 0.000 0.812 37 S HN 0.949 nan 8.310 nan 0.000 0.482 38 A N 0.017 122.789 122.820 -0.080 0.000 2.586 38 A HA 0.742 5.062 4.320 0.000 0.000 0.290 38 A C -1.815 175.706 177.584 -0.104 0.000 1.086 38 A CA -0.705 51.282 52.037 -0.084 0.000 0.665 38 A CB 0.765 19.723 19.000 -0.070 0.000 1.279 38 A HN 0.184 nan 8.150 nan 0.000 0.423 39 I N 0.894 121.407 120.570 -0.095 0.000 2.418 39 I HA 0.392 4.562 4.170 0.000 0.000 0.287 39 I C -0.900 175.166 176.117 -0.085 0.000 1.008 39 I CA -0.903 60.325 61.300 -0.121 0.000 1.104 39 I CB 2.010 39.945 38.000 -0.107 0.000 1.264 39 I HN 0.311 nan 8.210 nan 0.000 0.438 40 V N 5.413 125.271 119.914 -0.093 0.000 2.334 40 V HA 0.176 4.296 4.120 0.000 0.000 0.267 40 V C 0.399 176.445 176.094 -0.081 0.000 1.040 40 V CA -0.094 62.158 62.300 -0.080 0.000 0.866 40 V CB 1.277 33.046 31.823 -0.091 0.000 1.019 40 V HN 0.762 nan 8.190 nan 0.000 0.468 41 S N 4.016 119.667 115.700 -0.082 0.000 2.513 41 S HA 0.424 4.894 4.470 0.000 0.000 0.276 41 S C 0.292 174.833 174.600 -0.099 0.000 1.254 41 S CA -0.382 57.770 58.200 -0.081 0.000 1.053 41 S CB 0.845 63.998 63.200 -0.078 0.000 0.958 41 S HN 1.034 nan 8.310 nan 0.000 0.491 42 V N 3.772 123.615 119.914 -0.117 0.000 5.949 42 V HA -0.187 3.933 4.120 0.000 0.000 0.287 42 V C 0.948 176.954 176.094 -0.146 0.000 0.603 42 V CA 0.975 63.151 62.300 -0.207 0.000 0.608 42 V CB -2.579 28.945 31.823 -0.499 0.000 0.259 42 V HN 0.985 nan 8.190 nan 0.000 0.742 43 G N 0.736 109.499 108.800 -0.062 0.000 2.702 43 G HA2 0.526 4.486 3.960 0.000 0.000 0.254 43 G HA3 0.526 4.486 3.960 0.000 0.000 0.254 43 G C 0.911 175.829 174.900 0.029 0.000 1.380 43 G CA 0.346 45.449 45.100 0.006 0.000 1.042 43 G HN 0.421 nan 8.290 nan 0.000 0.557 44 T N 0.254 114.865 114.554 0.094 0.000 2.684 44 T HA -0.150 4.200 4.350 0.000 0.000 0.267 44 T C 2.502 177.233 174.700 0.052 0.000 1.036 44 T CA 2.119 64.272 62.100 0.089 0.000 1.148 44 T CB -0.534 68.428 68.868 0.157 0.000 0.863 44 T HN 0.412 nan 8.240 nan 0.000 0.436 45 T N 1.078 115.663 114.554 0.052 0.000 2.915 45 T HA 0.031 4.381 4.350 0.000 0.000 0.269 45 T C 1.957 176.663 174.700 0.009 0.000 1.071 45 T CA 1.098 63.219 62.100 0.036 0.000 1.132 45 T CB -0.446 68.444 68.868 0.037 0.000 0.878 45 T HN 0.535 nan 8.240 nan 0.000 0.479 46 G N 0.577 109.372 108.800 -0.008 0.000 3.262 46 G HA2 0.216 4.176 3.960 0.000 0.000 0.228 46 G HA3 0.216 4.176 3.960 0.000 0.000 0.228 46 G C 0.041 174.919 174.900 -0.037 0.000 1.197 46 G CA -0.348 44.735 45.100 -0.029 0.000 0.819 46 G HN 0.543 nan 8.290 nan 0.000 0.531 47 E N -0.131 120.057 120.200 -0.020 0.000 2.389 47 E HA -0.266 4.084 4.350 0.000 0.000 0.243 47 E C 1.794 178.376 176.600 -0.030 0.000 1.154 47 E CA 0.274 56.663 56.400 -0.018 0.000 0.723 47 E CB -1.486 28.208 29.700 -0.011 0.000 1.261 47 E HN 0.628 nan 8.360 nan 0.000 0.390 48 S N -1.100 114.575 115.700 -0.041 0.000 2.419 48 S HA -0.158 4.313 4.470 0.000 0.000 0.235 48 S C 2.068 176.688 174.600 0.034 0.000 1.019 48 S CA 0.829 59.005 58.200 -0.040 0.000 0.982 48 S CB 0.052 63.246 63.200 -0.010 0.000 0.789 48 S HN 0.521 nan 8.310 nan 0.000 0.490 49 A N 1.948 124.768 122.820 -0.001 0.000 1.969 49 A HA 0.017 4.337 4.320 0.000 0.000 0.218 49 A C 2.365 179.948 177.584 -0.002 0.000 1.169 49 A CA 1.697 53.722 52.037 -0.020 0.000 0.635 49 A CB -1.108 17.846 19.000 -0.077 0.000 0.810 49 A HN 0.762 nan 8.150 nan 0.000 0.445 50 T N -3.486 111.069 114.554 0.002 0.000 3.105 50 T HA 0.501 4.851 4.350 0.000 0.000 0.253 50 T C -0.010 174.704 174.700 0.023 0.000 1.047 50 T CA -0.259 61.844 62.100 0.006 0.000 0.944 50 T CB -0.116 68.751 68.868 -0.002 0.000 1.016 50 T HN -0.003 nan 8.240 nan 0.000 0.544 51 L N 4.130 125.380 121.223 0.045 0.000 2.296 51 L HA 0.429 4.769 4.340 0.000 0.000 0.286 51 L C 0.417 177.363 176.870 0.127 0.000 1.023 51 L CA -1.002 53.883 54.840 0.075 0.000 0.812 51 L CB 1.414 43.512 42.059 0.065 0.000 1.223 51 L HN 0.384 nan 8.230 nan 0.000 0.421 52 N N 1.962 120.725 118.700 0.105 0.000 2.354 52 N HA 0.022 4.762 4.740 0.000 0.000 0.246 52 N C 0.673 176.320 175.510 0.228 0.000 1.285 52 N CA -0.490 52.615 53.050 0.093 0.000 0.925 52 N CB 0.597 39.105 38.487 0.034 0.000 1.174 52 N HN 0.639 nan 8.380 nan 0.000 0.478 53 H N -0.532 118.594 119.070 0.094 0.000 2.353 53 H HA -0.135 4.421 4.556 0.000 0.000 0.298 53 H C 0.867 176.226 175.328 0.052 0.000 1.103 53 H CA 1.416 57.496 56.048 0.054 0.000 1.293 53 H CB 0.199 29.950 29.762 -0.017 0.000 1.372 53 H HN 0.613 nan 8.280 nan 0.000 0.501 54 D N 0.637 121.140 120.400 0.172 0.000 2.097 54 D HA -0.123 4.517 4.640 0.000 0.000 0.197 54 D C 1.936 178.314 176.300 0.131 0.000 0.984 54 D CA 1.071 55.134 54.000 0.106 0.000 0.826 54 D CB -0.156 40.685 40.800 0.069 0.000 0.973 54 D HN 0.559 nan 8.370 nan 0.000 0.460 55 E N -0.269 120.019 120.200 0.145 0.000 2.106 55 E HA -0.176 4.174 4.350 0.000 0.000 0.192 55 E C 2.004 178.725 176.600 0.202 0.000 0.984 55 E CA 0.593 57.076 56.400 0.138 0.000 0.806 55 E CB -0.164 29.600 29.700 0.107 0.000 0.750 55 E HN 0.514 nan 8.360 nan 0.000 0.458 56 H N 0.354 119.505 119.070 0.136 0.000 2.290 56 H HA -0.115 4.441 4.556 0.000 0.000 0.298 56 H C 2.140 177.597 175.328 0.216 0.000 1.087 56 H CA 1.449 57.600 56.048 0.171 0.000 1.291 56 H CB 0.055 29.950 29.762 0.221 0.000 1.369 56 H HN 0.174 nan 8.280 nan 0.000 0.492 57 A N 0.667 123.724 122.820 0.395 0.000 1.908 57 A HA -0.214 4.106 4.320 0.000 0.000 0.218 57 A C 2.009 179.754 177.584 0.270 0.000 1.181 57 A CA 1.969 54.211 52.037 0.342 0.000 0.627 57 A CB -0.513 18.511 19.000 0.040 0.000 0.818 57 A HN 0.566 nan 8.150 nan 0.000 0.445 58 D N -0.386 120.123 120.400 0.182 0.000 2.104 58 D HA -0.111 4.529 4.640 0.000 0.000 0.194 58 D C 2.011 178.386 176.300 0.125 0.000 0.994 58 D CA 1.424 55.501 54.000 0.128 0.000 0.830 58 D CB -0.415 40.442 40.800 0.095 0.000 0.959 58 D HN 0.206 nan 8.370 nan 0.000 0.452 59 V N 0.307 120.301 119.914 0.134 0.000 2.343 59 V HA -0.198 3.922 4.120 0.000 0.000 0.247 59 V C 2.558 178.707 176.094 0.091 0.000 1.051 59 V CA 1.011 63.366 62.300 0.092 0.000 1.036 59 V CB -0.388 31.471 31.823 0.060 0.000 0.654 59 V HN 0.076 nan 8.190 nan 0.000 0.451 60 V N -0.518 119.483 119.914 0.144 0.000 2.295 60 V HA -0.289 3.831 4.120 0.000 0.000 0.246 60 V C 2.534 178.686 176.094 0.096 0.000 1.049 60 V CA 1.930 64.285 62.300 0.091 0.000 1.024 60 V CB -0.637 31.229 31.823 0.071 0.000 0.648 60 V HN 0.403 nan 8.190 nan 0.000 0.447 61 M N -1.088 118.602 119.600 0.150 0.000 2.108 61 M HA -0.202 4.278 4.480 0.000 0.000 0.261 61 M C 2.158 178.502 176.300 0.073 0.000 1.066 61 M CA 1.833 57.202 55.300 0.115 0.000 1.107 61 M CB -1.258 31.412 32.600 0.116 0.000 1.356 61 M HN 0.348 nan 8.290 nan 0.000 0.406 62 M N -0.277 119.363 119.600 0.067 0.000 2.086 62 M HA -0.200 4.280 4.480 0.000 0.000 0.261 62 M C 1.917 178.240 176.300 0.038 0.000 1.067 62 M CA 1.781 57.110 55.300 0.048 0.000 1.116 62 M CB -0.228 32.400 32.600 0.047 0.000 1.348 62 M HN 0.259 nan 8.290 nan 0.000 0.407 63 T N 1.220 115.796 114.554 0.036 0.000 2.746 63 T HA -0.157 4.193 4.350 0.000 0.000 0.267 63 T C 1.602 176.314 174.700 0.019 0.000 1.039 63 T CA 1.228 63.342 62.100 0.024 0.000 1.142 63 T CB -0.304 68.571 68.868 0.011 0.000 0.866 63 T HN 0.229 nan 8.240 nan 0.000 0.444 64 L N 1.593 122.829 121.223 0.022 0.000 2.017 64 L HA -0.055 4.285 4.340 0.000 0.000 0.208 64 L C 2.222 179.105 176.870 0.021 0.000 1.073 64 L CA 1.816 56.667 54.840 0.019 0.000 0.745 64 L CB -0.947 41.131 42.059 0.032 0.000 0.894 64 L HN 0.207 nan 8.230 nan 0.000 0.432 65 D N -1.020 119.397 120.400 0.028 0.000 2.097 65 D HA -0.209 4.431 4.640 0.000 0.000 0.195 65 D C 2.246 178.559 176.300 0.020 0.000 0.989 65 D CA 1.463 55.478 54.000 0.025 0.000 0.827 65 D CB -0.125 40.693 40.800 0.029 0.000 0.966 65 D HN 0.348 nan 8.370 nan 0.000 0.456 66 L N -0.076 121.160 121.223 0.022 0.000 2.201 66 L HA -0.038 4.302 4.340 0.000 0.000 0.212 66 L C 2.547 179.429 176.870 0.019 0.000 1.105 66 L CA 0.899 55.751 54.840 0.021 0.000 0.775 66 L CB -0.433 41.642 42.059 0.025 0.000 0.913 66 L HN 0.091 nan 8.230 nan 0.000 0.440 67 A N -0.780 122.051 122.820 0.017 0.000 1.930 67 A HA -0.245 4.075 4.320 0.000 0.000 0.217 67 A C 1.197 178.785 177.584 0.007 0.000 1.175 67 A CA 1.265 53.310 52.037 0.012 0.000 0.627 67 A CB -0.347 18.655 19.000 0.005 0.000 0.815 67 A HN 0.511 nan 8.150 nan 0.000 0.443 68 D N -2.652 117.753 120.400 0.008 0.000 2.708 68 D HA -0.144 4.496 4.640 0.000 0.000 0.236 68 D C 0.963 177.262 176.300 -0.001 0.000 1.146 68 D CA 1.843 55.846 54.000 0.005 0.000 0.662 68 D CB -1.621 39.183 40.800 0.006 0.000 1.059 68 D HN 1.428 nan 8.370 nan 0.000 0.428 69 G N -0.255 108.543 108.800 -0.004 0.000 2.196 69 G HA2 -0.450 3.510 3.960 0.000 0.000 0.268 69 G HA3 -0.450 3.510 3.960 0.000 0.000 0.268 69 G C 1.217 176.107 174.900 -0.017 0.000 0.975 69 G CA 0.815 45.908 45.100 -0.011 0.000 0.648 69 G HN 0.591 nan 8.290 nan 0.000 0.538 70 R N -0.619 119.873 120.500 -0.013 0.000 2.236 70 R HA 0.489 4.829 4.340 0.000 0.000 0.208 70 R C 1.071 177.357 176.300 -0.024 0.000 1.036 70 R CA 1.118 57.208 56.100 -0.017 0.000 1.001 70 R CB 0.520 30.815 30.300 -0.010 0.000 0.896 70 R HN 0.580 nan 8.270 nan 0.000 0.464 71 I N 0.590 121.145 120.570 -0.026 0.000 2.743 71 I HA 0.308 4.478 4.170 0.000 0.000 0.292 71 I C -2.842 173.248 176.117 -0.045 0.000 1.343 71 I CA -2.751 58.526 61.300 -0.037 0.000 1.038 71 I CB 2.600 40.587 38.000 -0.022 0.000 1.311 71 I HN -0.185 nan 8.210 nan 0.000 0.426 72 P HA 0.249 nan 4.420 nan 0.000 0.271 72 P C -1.333 175.935 177.300 -0.054 0.000 1.218 72 P CA -0.242 62.814 63.100 -0.073 0.000 0.780 72 P CB 0.911 32.532 31.700 -0.131 0.000 0.901 73 V N 4.538 124.429 119.914 -0.038 0.000 2.487 73 V HA 0.384 4.504 4.120 0.000 0.000 0.298 73 V C 0.153 176.230 176.094 -0.027 0.000 1.028 73 V CA -0.449 61.828 62.300 -0.038 0.000 0.860 73 V CB 1.412 33.210 31.823 -0.041 0.000 0.991 73 V HN 0.404 nan 8.190 nan 0.000 0.427 74 I N 3.921 124.476 120.570 -0.025 0.000 2.377 74 I HA 0.720 4.890 4.170 0.000 0.000 0.293 74 I C 0.429 176.491 176.117 -0.092 0.000 0.987 74 I CA -0.406 60.885 61.300 -0.014 0.000 1.185 74 I CB 1.843 39.865 38.000 0.036 0.000 1.341 74 I HN 0.684 nan 8.210 nan 0.000 0.455 75 A N 4.459 127.185 122.820 -0.157 0.000 2.312 75 A HA 0.734 5.054 4.320 0.000 0.000 0.326 75 A C 0.242 177.765 177.584 -0.102 0.000 1.172 75 A CA -0.541 51.349 52.037 -0.245 0.000 0.821 75 A CB 0.909 19.509 19.000 -0.667 0.000 1.166 75 A HN 0.825 nan 8.150 nan 0.000 0.493 76 G N 0.525 109.325 108.800 -0.000 0.000 2.364 76 G HA2 0.432 4.392 3.960 0.000 0.000 0.267 76 G HA3 0.432 4.392 3.960 0.000 0.000 0.267 76 G C 0.540 175.591 174.900 0.251 0.000 1.233 76 G CA 0.523 45.693 45.100 0.117 0.000 0.885 76 G HN 1.190 nan 8.290 nan 0.000 0.490 77 T N -0.308 114.379 114.554 0.222 0.000 3.209 77 T HA 0.358 4.708 4.350 0.000 0.000 0.295 77 T C 1.014 175.854 174.700 0.234 0.000 0.977 77 T CA 0.174 62.408 62.100 0.222 0.000 0.922 77 T CB 0.478 69.453 68.868 0.179 0.000 1.152 77 T HN 0.719 nan 8.240 nan 0.000 0.527 78 G N 0.868 109.846 108.800 0.297 0.000 2.491 78 G HA2 0.581 4.541 3.960 0.000 0.000 0.242 78 G HA3 0.581 4.541 3.960 0.000 0.000 0.242 78 G C -0.298 174.805 174.900 0.337 0.000 1.266 78 G CA -0.022 45.278 45.100 0.333 0.000 0.844 78 G HN 0.906 nan 8.290 nan 0.000 0.571 79 A N 0.850 123.829 122.820 0.266 0.000 2.605 79 A HA 0.544 4.864 4.320 0.000 0.000 0.294 79 A C 0.364 177.877 177.584 -0.118 0.000 1.062 79 A CA -0.342 51.798 52.037 0.172 0.000 0.682 79 A CB 0.774 19.885 19.000 0.186 0.000 1.278 79 A HN 0.907 nan 8.150 nan 0.000 0.410 80 N N 0.375 118.840 118.700 -0.391 0.000 2.270 80 N HA 0.371 5.111 4.740 0.000 0.000 0.198 80 N C 0.306 175.664 175.510 -0.254 0.000 1.117 80 N CA 0.464 53.190 53.050 -0.539 0.000 0.845 80 N CB 0.660 38.639 38.487 -0.846 0.000 0.980 80 N HN 0.762 nan 8.380 nan 0.000 0.486 81 A N 0.187 122.958 122.820 -0.081 0.000 2.304 81 A HA 0.397 4.717 4.320 0.000 0.000 0.314 81 A C 0.925 178.547 177.584 0.065 0.000 1.187 81 A CA -0.649 51.377 52.037 -0.017 0.000 0.810 81 A CB 1.274 20.274 19.000 -0.000 0.000 1.183 81 A HN 0.132 nan 8.150 nan 0.000 0.487 82 T N 2.069 116.678 114.554 0.092 0.000 2.720 82 T HA -0.185 4.165 4.350 0.000 0.000 0.268 82 T C 2.215 176.869 174.700 -0.076 0.000 1.037 82 T CA 2.313 64.436 62.100 0.037 0.000 1.144 82 T CB -0.177 68.697 68.868 0.010 0.000 0.864 82 T HN 0.917 nan 8.240 nan 0.000 0.444 83 A N 1.081 123.868 122.820 -0.056 0.000 1.933 83 A HA -0.120 4.200 4.320 0.000 0.000 0.218 83 A C 2.238 179.788 177.584 -0.057 0.000 1.175 83 A CA 1.689 53.678 52.037 -0.080 0.000 0.628 83 A CB -0.496 18.474 19.000 -0.051 0.000 0.814 83 A HN 0.578 nan 8.150 nan 0.000 0.444 84 E N -0.280 119.919 120.200 -0.002 0.000 2.072 84 E HA -0.069 4.281 4.350 0.000 0.000 0.190 84 E C 2.231 178.846 176.600 0.025 0.000 0.982 84 E CA 0.807 57.240 56.400 0.055 0.000 0.803 84 E CB -0.191 29.578 29.700 0.116 0.000 0.755 84 E HN 0.538 nan 8.360 nan 0.000 0.453 85 A N 1.240 124.071 122.820 0.018 0.000 1.877 85 A HA -0.177 4.143 4.320 0.000 0.000 0.216 85 A C 2.149 179.696 177.584 -0.063 0.000 1.186 85 A CA 1.230 53.269 52.037 0.003 0.000 0.620 85 A CB -0.662 18.339 19.000 0.002 0.000 0.822 85 A HN 0.289 nan 8.150 nan 0.000 0.443 86 I N -0.497 119.999 120.570 -0.124 0.000 2.208 86 I HA -0.250 3.920 4.170 0.000 0.000 0.245 86 I C 2.890 178.931 176.117 -0.126 0.000 1.097 86 I CA 1.588 62.791 61.300 -0.160 0.000 1.363 86 I CB -0.194 37.617 38.000 -0.315 0.000 1.051 86 I HN 0.454 nan 8.210 nan 0.000 0.413 87 S N 0.875 116.503 115.700 -0.120 0.000 2.356 87 S HA -0.203 4.267 4.470 0.000 0.000 0.223 87 S C 2.033 176.524 174.600 -0.183 0.000 1.032 87 S CA 1.428 59.556 58.200 -0.119 0.000 1.005 87 S CB -0.333 62.824 63.200 -0.073 0.000 0.867 87 S HN 0.333 nan 8.310 nan 0.000 0.449 88 L N 1.639 122.724 121.223 -0.231 0.000 2.056 88 L HA 0.009 4.349 4.340 0.000 0.000 0.207 88 L C 2.448 179.190 176.870 -0.214 0.000 1.078 88 L CA 2.340 56.961 54.840 -0.365 0.000 0.749 88 L CB -1.444 40.355 42.059 -0.433 0.000 0.901 88 L HN 0.308 nan 8.230 nan 0.000 0.433 89 T N -0.575 113.951 114.554 -0.047 0.000 2.684 89 T HA -0.269 4.082 4.350 0.000 0.000 0.267 89 T C 1.782 176.495 174.700 0.022 0.000 1.036 89 T CA 1.906 64.056 62.100 0.083 0.000 1.148 89 T CB -0.280 68.624 68.868 0.060 0.000 0.863 89 T HN 0.483 nan 8.240 nan 0.000 0.436 90 Q N 0.341 120.104 119.800 -0.062 0.000 2.297 90 Q HA -0.058 4.282 4.340 0.000 0.000 0.208 90 Q C 2.476 178.383 176.000 -0.156 0.000 0.981 90 Q CA 0.939 56.701 55.803 -0.069 0.000 0.876 90 Q CB -0.178 28.528 28.738 -0.052 0.000 0.921 90 Q HN 0.482 nan 8.270 nan 0.000 0.446 91 R N -0.510 119.775 120.500 -0.358 0.000 2.148 91 R HA -0.089 4.251 4.340 0.000 0.000 0.227 91 R C 1.027 177.033 176.300 -0.490 0.000 1.103 91 R CA 0.958 56.741 56.100 -0.529 0.000 0.983 91 R CB 0.070 29.815 30.300 -0.924 0.000 0.874 91 R HN 0.228 nan 8.270 nan 0.000 0.451 92 F N -0.082 119.850 119.950 -0.031 0.000 2.695 92 F HA 0.183 4.710 4.527 0.000 0.000 0.303 92 F C 1.512 177.313 175.800 0.002 0.000 1.091 92 F CA -0.511 57.484 58.000 -0.010 0.000 1.300 92 F CB -0.250 38.747 39.000 -0.005 0.000 1.071 92 F HN -0.146 nan 8.300 nan 0.000 0.578 93 N N 0.717 119.490 118.700 0.121 0.000 2.096 93 N HA -0.197 4.543 4.740 0.000 0.000 0.195 93 N C 0.514 176.071 175.510 0.078 0.000 1.017 93 N CA 1.826 54.929 53.050 0.087 0.000 0.870 93 N CB -0.197 38.317 38.487 0.045 0.000 1.024 93 N HN 0.271 nan 8.380 nan 0.000 0.434 94 D N -1.906 118.536 120.400 0.070 0.000 2.720 94 D HA 0.128 4.768 4.640 0.000 0.000 0.285 94 D C 0.827 177.168 176.300 0.069 0.000 1.359 94 D CA 0.046 54.081 54.000 0.058 0.000 0.818 94 D CB 0.195 41.016 40.800 0.036 0.000 1.108 94 D HN 0.188 nan 8.370 nan 0.000 0.474 95 S N -0.431 115.335 115.700 0.109 0.000 2.414 95 S HA 0.129 4.599 4.470 0.000 0.000 0.227 95 S C 1.784 176.437 174.600 0.088 0.000 1.022 95 S CA 1.083 59.358 58.200 0.125 0.000 0.958 95 S CB 0.317 63.662 63.200 0.242 0.000 0.797 95 S HN 0.316 nan 8.310 nan 0.000 0.493 96 G N 1.341 110.185 108.800 0.072 0.000 2.260 96 G HA2 -0.146 3.814 3.960 0.000 0.000 0.179 96 G HA3 -0.146 3.814 3.960 0.000 0.000 0.179 96 G C 0.100 175.019 174.900 0.033 0.000 1.002 96 G CA -0.279 44.847 45.100 0.045 0.000 0.677 96 G HN 0.932 nan 8.290 nan 0.000 0.486 97 I N 0.122 120.714 120.570 0.036 0.000 2.779 97 I HA 0.548 4.718 4.170 0.000 0.000 0.285 97 I C 1.845 177.982 176.117 0.034 0.000 1.134 97 I CA -0.296 61.007 61.300 0.005 0.000 1.398 97 I CB 1.204 39.171 38.000 -0.054 0.000 1.404 97 I HN 0.274 nan 8.210 nan 0.000 0.587 98 V N 1.494 121.437 119.914 0.047 0.000 3.354 98 V HA 0.577 4.697 4.120 0.000 0.000 0.258 98 V C 0.837 177.053 176.094 0.203 0.000 1.159 98 V CA 0.801 63.164 62.300 0.104 0.000 1.125 98 V CB -1.044 30.810 31.823 0.053 0.000 0.774 98 V HN 1.176 nan 8.190 nan 0.000 0.464 99 G N -1.735 107.148 108.800 0.138 0.000 2.451 99 G HA2 0.471 4.431 3.960 0.000 0.000 0.292 99 G HA3 0.471 4.431 3.960 0.000 0.000 0.292 99 G C -1.628 173.267 174.900 -0.009 0.000 1.427 99 G CA -0.003 45.134 45.100 0.062 0.000 0.792 99 G HN 0.278 nan 8.290 nan 0.000 0.498 100 C N -0.320 118.953 119.300 -0.045 0.000 2.456 100 C HA 0.741 5.201 4.460 0.000 0.000 0.325 100 C C -0.120 174.844 174.990 -0.044 0.000 1.217 100 C CA -0.640 58.360 59.018 -0.029 0.000 1.687 100 C CB 0.790 28.546 27.740 0.027 0.000 2.270 100 C HN 0.759 nan 8.230 nan 0.000 0.499 101 L N 2.824 124.038 121.223 -0.014 0.000 2.264 101 L HA 0.533 4.873 4.340 0.000 0.000 0.287 101 L C 0.231 177.175 176.870 0.125 0.000 1.039 101 L CA 0.637 55.476 54.840 -0.001 0.000 0.829 101 L CB 0.832 42.863 42.059 -0.046 0.000 1.211 101 L HN 0.824 nan 8.230 nan 0.000 0.427 102 T N 4.665 119.321 114.554 0.169 0.000 2.772 102 T HA 0.406 4.756 4.350 0.000 0.000 0.288 102 T C -0.560 174.402 174.700 0.437 0.000 0.994 102 T CA -0.353 61.935 62.100 0.315 0.000 0.951 102 T CB 0.784 69.861 68.868 0.348 0.000 0.933 102 T HN 0.415 nan 8.240 nan 0.000 0.447 103 V N 6.222 126.406 119.914 0.450 0.000 2.881 103 V HA 0.485 4.605 4.120 0.000 0.000 0.303 103 V C 0.931 177.272 176.094 0.412 0.000 1.070 103 V CA -0.169 62.341 62.300 0.349 0.000 1.074 103 V CB 1.267 33.196 31.823 0.178 0.000 1.012 103 V HN 1.119 nan 8.190 nan 0.000 0.482 104 T N 5.146 119.901 114.554 0.334 0.000 2.928 104 T HA 0.247 4.597 4.350 0.000 0.000 0.305 104 T C -2.542 172.131 174.700 -0.045 0.000 1.035 104 T CA -1.066 61.175 62.100 0.236 0.000 1.145 104 T CB 0.563 69.536 68.868 0.175 0.000 0.963 104 T HN 0.607 nan 8.240 nan 0.000 0.545 105 P HA 0.074 nan 4.420 nan 0.000 0.260 105 P C -0.640 176.480 177.300 -0.299 0.000 1.172 105 P CA 0.091 62.889 63.100 -0.503 0.000 0.760 105 P CB -0.103 31.227 31.700 -0.617 0.000 0.773 106 Y N 2.483 122.766 120.300 -0.028 0.000 2.432 106 Y HA 0.400 4.950 4.550 0.000 0.000 0.322 106 Y C 1.447 177.422 175.900 0.124 0.000 1.246 106 Y CA -1.156 56.961 58.100 0.029 0.000 1.268 106 Y CB 0.004 38.486 38.460 0.036 0.000 1.276 106 Y HN 0.498 nan 8.280 nan 0.000 0.499 107 Y N 1.040 121.422 120.300 0.136 0.000 2.760 107 Y HA -0.470 4.080 4.550 0.000 0.000 0.484 107 Y C 1.520 177.421 175.900 0.002 0.000 1.172 107 Y CA 2.520 60.667 58.100 0.078 0.000 2.808 107 Y CB -1.643 36.899 38.460 0.137 0.000 0.948 107 Y HN 0.836 nan 8.280 nan 0.000 0.551 108 N N 1.387 120.024 118.700 -0.106 0.000 2.494 108 N HA -0.030 4.710 4.740 0.000 0.000 0.182 108 N C 0.372 175.783 175.510 -0.165 0.000 1.076 108 N CA 1.172 54.105 53.050 -0.195 0.000 0.908 108 N CB -0.415 37.999 38.487 -0.122 0.000 0.967 108 N HN 0.566 nan 8.380 nan 0.000 0.449 109 R N 0.497 120.921 120.500 -0.127 0.000 3.059 109 R HA -0.102 4.238 4.340 0.000 0.000 0.251 109 R C -2.149 174.099 176.300 -0.087 0.000 0.886 109 R CA 0.436 56.479 56.100 -0.095 0.000 0.634 109 R CB -1.548 28.699 30.300 -0.088 0.000 1.282 109 R HN 0.498 nan 8.270 nan 0.000 0.487 110 P HA 0.090 nan 4.420 nan 0.000 0.274 110 P C -0.048 177.227 177.300 -0.042 0.000 1.246 110 P CA -0.453 62.599 63.100 -0.080 0.000 0.795 110 P CB 0.907 32.536 31.700 -0.119 0.000 1.006 111 S N 0.528 116.214 115.700 -0.022 0.000 2.634 111 S HA 0.048 4.518 4.470 0.000 0.000 0.261 111 S C 1.364 175.979 174.600 0.026 0.000 1.271 111 S CA -0.537 57.663 58.200 -0.001 0.000 0.985 111 S CB 0.294 63.495 63.200 0.002 0.000 0.968 111 S HN 0.410 nan 8.310 nan 0.000 0.568 112 Q N 0.280 120.102 119.800 0.036 0.000 2.170 112 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 112 Q C 1.997 178.059 176.000 0.103 0.000 0.976 112 Q CA 1.791 57.635 55.803 0.068 0.000 0.858 112 Q CB -0.611 28.155 28.738 0.047 0.000 0.907 112 Q HN 0.914 nan 8.270 nan 0.000 0.433 113 E N 0.293 120.537 120.200 0.073 0.000 2.072 113 E HA -0.106 4.244 4.350 0.000 0.000 0.191 113 E C 1.968 178.658 176.600 0.149 0.000 0.985 113 E CA 1.503 57.966 56.400 0.105 0.000 0.801 113 E CB -0.673 29.060 29.700 0.054 0.000 0.750 113 E HN 0.356 nan 8.360 nan 0.000 0.452 114 G N 0.515 109.361 108.800 0.078 0.000 2.418 114 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 114 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 114 G C 1.400 176.325 174.900 0.042 0.000 1.158 114 G CA 0.871 45.996 45.100 0.042 0.000 0.771 114 G HN 0.261 nan 8.290 nan 0.000 0.545 115 L N -0.393 120.868 121.223 0.063 0.000 2.012 115 L HA -0.027 4.314 4.340 0.000 0.000 0.210 115 L C 2.459 179.457 176.870 0.214 0.000 1.073 115 L CA 1.282 56.173 54.840 0.084 0.000 0.748 115 L CB -1.328 40.841 42.059 0.184 0.000 0.891 115 L HN 0.402 nan 8.230 nan 0.000 0.431 116 Y N 0.221 120.608 120.300 0.145 0.000 2.097 116 Y HA -0.344 4.206 4.550 0.000 0.000 0.282 116 Y C 2.846 178.822 175.900 0.126 0.000 1.152 116 Y CA 2.173 60.370 58.100 0.162 0.000 1.136 116 Y CB -0.305 38.215 38.460 0.099 0.000 0.975 116 Y HN 0.209 nan 8.280 nan 0.000 0.498 117 Q N -0.767 119.078 119.800 0.075 0.000 2.096 117 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 117 Q C 2.191 178.142 176.000 -0.081 0.000 0.982 117 Q CA 2.189 57.977 55.803 -0.025 0.000 0.850 117 Q CB -0.536 28.244 28.738 0.069 0.000 0.901 117 Q HN 0.761 nan 8.270 nan 0.000 0.422 118 H N -1.299 117.660 119.070 -0.184 0.000 2.293 118 H HA -0.135 4.421 4.556 0.000 0.000 0.300 118 H C 1.251 176.393 175.328 -0.309 0.000 1.082 118 H CA 2.166 58.031 56.048 -0.306 0.000 1.308 118 H CB -0.268 29.198 29.762 -0.492 0.000 1.375 118 H HN 0.279 nan 8.280 nan 0.000 0.495 119 F N 0.529 120.439 119.950 -0.066 0.000 2.259 119 F HA 0.031 4.558 4.527 0.000 0.000 0.298 119 F C 2.492 178.191 175.800 -0.168 0.000 1.088 119 F CA 1.228 59.157 58.000 -0.118 0.000 1.358 119 F CB -0.429 38.572 39.000 0.002 0.000 1.040 119 F HN 0.162 nan 8.300 nan 0.000 0.505 120 K N 0.918 121.259 120.400 -0.099 0.000 2.026 120 K HA -0.105 4.215 4.320 0.000 0.000 0.208 120 K C 2.166 178.719 176.600 -0.078 0.000 1.048 120 K CA 1.475 57.657 56.287 -0.175 0.000 0.929 120 K CB -0.490 31.761 32.500 -0.414 0.000 0.713 120 K HN 0.100 nan 8.250 nan 0.000 0.439 121 A N 0.686 123.455 122.820 -0.085 0.000 1.898 121 A HA -0.061 4.259 4.320 0.000 0.000 0.216 121 A C 2.201 179.823 177.584 0.063 0.000 1.181 121 A CA 1.547 53.582 52.037 -0.002 0.000 0.620 121 A CB -0.625 18.340 19.000 -0.057 0.000 0.819 121 A HN 0.358 nan 8.150 nan 0.000 0.442 122 I N -0.128 120.402 120.570 -0.066 0.000 2.127 122 I HA -0.307 3.863 4.170 0.000 0.000 0.241 122 I C 2.999 179.155 176.117 0.066 0.000 1.075 122 I CA 1.190 62.469 61.300 -0.036 0.000 1.334 122 I CB -0.398 37.553 38.000 -0.081 0.000 1.040 122 I HN 0.351 nan 8.210 nan 0.000 0.405 123 A N 0.297 123.149 122.820 0.053 0.000 1.940 123 A HA -0.246 4.074 4.320 0.000 0.000 0.219 123 A C 2.114 179.719 177.584 0.036 0.000 1.176 123 A CA 1.793 53.857 52.037 0.046 0.000 0.631 123 A CB -0.662 18.358 19.000 0.033 0.000 0.814 123 A HN 0.500 nan 8.150 nan 0.000 0.446 124 E N -1.477 118.746 120.200 0.037 0.000 2.478 124 E HA -0.110 4.240 4.350 0.000 0.000 0.198 124 E C 0.428 176.936 176.600 -0.154 0.000 1.046 124 E CA 0.566 56.943 56.400 -0.039 0.000 0.870 124 E CB -0.083 29.583 29.700 -0.057 0.000 0.818 124 E HN 0.829 nan 8.360 nan 0.000 0.527 125 H N -1.242 117.815 119.070 -0.022 0.000 2.528 125 H HA 0.217 4.773 4.556 0.000 0.000 0.282 125 H C -0.265 175.058 175.328 -0.008 0.000 1.097 125 H CA 0.194 56.231 56.048 -0.019 0.000 1.121 125 H CB 1.037 30.781 29.762 -0.030 0.000 1.590 125 H HN -0.099 nan 8.280 nan 0.000 0.553 126 T N -1.600 112.992 114.554 0.063 0.000 2.792 126 T HA 0.136 4.486 4.350 0.000 0.000 0.303 126 T C -0.476 174.242 174.700 0.030 0.000 1.310 126 T CA -0.662 61.470 62.100 0.053 0.000 1.007 126 T CB 1.431 70.341 68.868 0.070 0.000 1.335 126 T HN 0.141 nan 8.240 nan 0.000 0.504 127 D N 0.802 121.222 120.400 0.033 0.000 2.449 127 D HA 0.154 4.794 4.640 0.000 0.000 0.210 127 D C 0.136 176.456 176.300 0.034 0.000 1.094 127 D CA -0.161 53.855 54.000 0.027 0.000 0.846 127 D CB 0.599 41.414 40.800 0.024 0.000 1.003 127 D HN 0.153 nan 8.370 nan 0.000 0.504 128 L N 2.473 123.722 121.223 0.043 0.000 2.453 128 L HA 0.216 4.557 4.340 0.000 0.000 0.272 128 L C -2.142 174.740 176.870 0.020 0.000 1.182 128 L CA -1.689 53.178 54.840 0.045 0.000 0.858 128 L CB -0.271 41.823 42.059 0.058 0.000 1.120 128 L HN -0.282 nan 8.230 nan 0.000 0.474 129 P HA 0.064 nan 4.420 nan 0.000 0.268 129 P C -0.910 176.316 177.300 -0.123 0.000 1.204 129 P CA -0.132 62.928 63.100 -0.066 0.000 0.768 129 P CB 0.463 32.110 31.700 -0.088 0.000 0.842 130 Q N 2.840 122.564 119.800 -0.127 0.000 2.307 130 Q HA 0.464 4.804 4.340 0.000 0.000 0.262 130 Q C -0.256 175.615 176.000 -0.214 0.000 0.961 130 Q CA -0.328 55.403 55.803 -0.119 0.000 0.882 130 Q CB 1.755 30.467 28.738 -0.043 0.000 1.264 130 Q HN 0.471 nan 8.270 nan 0.000 0.446 131 I N 3.513 123.944 120.570 -0.231 0.000 2.355 131 I HA 0.161 4.331 4.170 0.000 0.000 0.288 131 I C -0.441 175.568 176.117 -0.180 0.000 0.999 131 I CA -0.943 60.192 61.300 -0.275 0.000 1.163 131 I CB 1.102 38.909 38.000 -0.322 0.000 1.316 131 I HN 0.238 nan 8.210 nan 0.000 0.454 132 L N 7.035 128.135 121.223 -0.204 0.000 2.467 132 L HA 0.131 4.471 4.340 0.000 0.000 0.270 132 L C -0.465 176.404 176.870 -0.001 0.000 1.205 132 L CA 0.215 54.908 54.840 -0.245 0.000 0.828 132 L CB -0.179 41.697 42.059 -0.306 0.000 1.101 132 L HN 0.371 nan 8.230 nan 0.000 0.479 133 Y N 3.015 123.267 120.300 -0.080 0.000 2.331 133 Y HA 0.401 4.951 4.550 0.000 0.000 0.326 133 Y C -0.798 175.141 175.900 0.065 0.000 1.020 133 Y CA -1.911 56.193 58.100 0.007 0.000 1.136 133 Y CB 1.236 39.721 38.460 0.041 0.000 1.157 133 Y HN 0.711 nan 8.280 nan 0.000 0.444 134 N N 4.460 123.303 118.700 0.238 0.000 2.443 134 N HA 0.500 5.240 4.740 0.000 0.000 0.269 134 N C -1.948 173.567 175.510 0.008 0.000 0.985 134 N CA -0.284 52.804 53.050 0.064 0.000 0.921 134 N CB 1.615 40.165 38.487 0.105 0.000 1.195 134 N HN 0.434 nan 8.380 nan 0.000 0.492 135 V N 6.840 126.670 119.914 -0.141 0.000 2.554 135 V HA 0.404 4.524 4.120 0.000 0.000 0.258 135 V C -1.987 174.068 176.094 -0.065 0.000 0.919 135 V CA -1.634 60.606 62.300 -0.101 0.000 0.910 135 V CB 1.299 33.001 31.823 -0.201 0.000 1.100 135 V HN 0.606 nan 8.190 nan 0.000 0.491 136 P HA -0.209 nan 4.420 nan 0.000 0.218 136 P C 1.782 179.082 177.300 -0.000 0.000 1.150 136 P CA 2.334 65.433 63.100 -0.002 0.000 0.841 136 P CB 0.162 31.868 31.700 0.010 0.000 0.784 137 S N -1.643 114.053 115.700 -0.006 0.000 2.481 137 S HA -0.028 4.442 4.470 0.000 0.000 0.231 137 S C 1.765 176.367 174.600 0.003 0.000 0.996 137 S CA 0.611 58.810 58.200 -0.001 0.000 0.942 137 S CB -0.541 62.654 63.200 -0.008 0.000 0.768 137 S HN 0.189 nan 8.310 nan 0.000 0.520 138 R N 0.541 121.037 120.500 -0.007 0.000 2.250 138 R HA 0.144 4.484 4.340 0.000 0.000 0.194 138 R C 2.353 178.668 176.300 0.025 0.000 0.927 138 R CA 1.103 57.200 56.100 -0.005 0.000 1.052 138 R CB -0.217 30.064 30.300 -0.031 0.000 1.055 138 R HN 0.658 nan 8.270 nan 0.000 0.537 139 T N -3.204 111.371 114.554 0.034 0.000 3.044 139 T HA 0.173 4.523 4.350 0.000 0.000 0.255 139 T C 1.585 176.339 174.700 0.089 0.000 1.073 139 T CA 0.770 62.931 62.100 0.102 0.000 1.125 139 T CB 0.636 69.543 68.868 0.066 0.000 0.908 139 T HN 0.323 nan 8.240 nan 0.000 0.480 140 G N 0.927 109.757 108.800 0.049 0.000 2.176 140 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 140 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 140 G C 0.363 175.271 174.900 0.013 0.000 0.979 140 G CA 0.327 45.446 45.100 0.032 0.000 0.641 140 G HN 1.491 nan 8.290 nan 0.000 0.530 141 C N -0.947 118.362 119.300 0.015 0.000 2.994 141 C HA 0.858 5.318 4.460 0.000 0.000 0.304 141 C C -0.940 174.063 174.990 0.021 0.000 1.273 141 C CA -0.781 58.243 59.018 0.010 0.000 1.537 141 C CB 2.355 30.093 27.740 -0.003 0.000 2.001 141 C HN 0.394 nan 8.230 nan 0.000 0.471 142 D N 1.746 122.163 120.400 0.029 0.000 2.593 142 D HA 0.448 5.088 4.640 0.000 0.000 0.251 142 D C -1.121 175.215 176.300 0.060 0.000 1.140 142 D CA -0.179 53.845 54.000 0.041 0.000 0.855 142 D CB 1.721 42.540 40.800 0.032 0.000 1.267 142 D HN 0.737 nan 8.370 nan 0.000 0.532 143 L N 5.164 126.437 121.223 0.083 0.000 2.325 143 L HA 0.353 4.693 4.340 0.000 0.000 0.284 143 L C -0.772 176.150 176.870 0.086 0.000 1.089 143 L CA -0.093 54.813 54.840 0.109 0.000 0.836 143 L CB 0.100 42.245 42.059 0.143 0.000 1.184 143 L HN 0.382 nan 8.230 nan 0.000 0.444 144 L N 7.474 128.740 121.223 0.072 0.000 2.418 144 L HA 0.290 4.630 4.340 0.000 0.000 0.265 144 L C -1.191 175.708 176.870 0.049 0.000 1.143 144 L CA -1.622 53.250 54.840 0.053 0.000 0.809 144 L CB 0.213 42.294 42.059 0.036 0.000 1.124 144 L HN 0.458 nan 8.230 nan 0.000 0.456 145 P HA -0.211 nan 4.420 nan 0.000 0.216 145 P C 0.918 178.218 177.300 -0.001 0.000 1.154 145 P CA 1.307 64.420 63.100 0.022 0.000 0.865 145 P CB 0.242 31.950 31.700 0.015 0.000 0.789 146 E N -1.278 118.921 120.200 -0.002 0.000 2.118 146 E HA -0.141 4.209 4.350 0.000 0.000 0.195 146 E C 1.881 178.474 176.600 -0.012 0.000 0.992 146 E CA 1.740 58.129 56.400 -0.017 0.000 0.804 146 E CB -1.511 28.178 29.700 -0.018 0.000 0.741 146 E HN 0.291 nan 8.360 nan 0.000 0.458 147 T N 0.224 114.791 114.554 0.022 0.000 2.857 147 T HA -0.072 4.278 4.350 0.000 0.000 0.266 147 T C 2.045 176.796 174.700 0.084 0.000 1.048 147 T CA 0.936 63.077 62.100 0.067 0.000 1.139 147 T CB -0.265 68.674 68.868 0.118 0.000 0.874 147 T HN -0.025 nan 8.240 nan 0.000 0.455 148 V N 1.738 121.677 119.914 0.042 0.000 2.343 148 V HA -0.111 4.009 4.120 0.000 0.000 0.247 148 V C 2.908 178.929 176.094 -0.122 0.000 1.051 148 V CA 1.993 64.289 62.300 -0.006 0.000 1.036 148 V CB -1.401 30.425 31.823 0.004 0.000 0.654 148 V HN 0.595 nan 8.190 nan 0.000 0.451 149 G N -0.535 108.194 108.800 -0.119 0.000 2.440 149 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 149 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 149 G C 1.770 176.619 174.900 -0.085 0.000 1.154 149 G CA 0.661 45.670 45.100 -0.151 0.000 0.767 149 G HN 0.370 nan 8.290 nan 0.000 0.552 150 R N -0.368 120.124 120.500 -0.014 0.000 2.073 150 R HA 0.069 4.410 4.340 0.000 0.000 0.234 150 R C 2.672 179.090 176.300 0.196 0.000 1.134 150 R CA 0.999 57.133 56.100 0.058 0.000 0.952 150 R CB -0.509 29.787 30.300 -0.006 0.000 0.850 150 R HN 0.365 nan 8.270 nan 0.000 0.433 151 L N -0.020 121.329 121.223 0.210 0.000 2.217 151 L HA -0.058 4.282 4.340 0.000 0.000 0.211 151 L C 2.439 179.357 176.870 0.080 0.000 1.107 151 L CA 0.781 55.730 54.840 0.181 0.000 0.783 151 L CB -0.392 41.764 42.059 0.161 0.000 0.919 151 L HN 0.191 nan 8.230 nan 0.000 0.442 152 A N -0.125 122.666 122.820 -0.048 0.000 2.172 152 A HA -0.153 4.167 4.320 0.000 0.000 0.216 152 A C 2.158 179.734 177.584 -0.013 0.000 1.154 152 A CA 1.147 53.107 52.037 -0.128 0.000 0.701 152 A CB -0.294 18.313 19.000 -0.655 0.000 0.789 152 A HN 0.347 nan 8.150 nan 0.000 0.465 153 K N -0.481 119.929 120.400 0.016 0.000 2.365 153 K HA 0.124 4.444 4.320 0.000 0.000 0.197 153 K C -0.151 176.484 176.600 0.059 0.000 1.042 153 K CA 0.053 56.362 56.287 0.036 0.000 0.987 153 K CB 0.165 32.691 32.500 0.043 0.000 0.779 153 K HN 0.271 nan 8.250 nan 0.000 0.484 154 V N 2.978 122.934 119.914 0.071 0.000 2.470 154 V HA -0.025 4.095 4.120 0.000 0.000 0.276 154 V C 1.497 177.625 176.094 0.057 0.000 1.040 154 V CA 0.027 62.361 62.300 0.056 0.000 1.008 154 V CB 1.214 33.061 31.823 0.040 0.000 0.990 154 V HN 0.168 nan 8.190 nan 0.000 0.477 155 K N 4.282 124.708 120.400 0.044 0.000 2.089 155 K HA -0.222 4.098 4.320 0.000 0.000 0.210 155 K C 1.675 178.300 176.600 0.041 0.000 1.048 155 K CA 1.996 58.309 56.287 0.043 0.000 0.926 155 K CB -0.131 32.387 32.500 0.030 0.000 0.714 155 K HN 0.692 nan 8.250 nan 0.000 0.448 156 N N 0.684 119.402 118.700 0.031 0.000 2.396 156 N HA -0.026 4.714 4.740 0.000 0.000 0.180 156 N C 0.194 175.709 175.510 0.008 0.000 1.028 156 N CA 0.292 53.353 53.050 0.019 0.000 0.893 156 N CB 0.088 38.585 38.487 0.017 0.000 0.967 156 N HN 0.157 nan 8.380 nan 0.000 0.440 157 I N 1.934 122.526 120.570 0.037 0.000 2.322 157 I HA 0.058 4.228 4.170 0.000 0.000 0.292 157 I C 0.933 177.100 176.117 0.084 0.000 1.060 157 I CA -0.244 61.082 61.300 0.044 0.000 1.309 157 I CB 0.762 38.815 38.000 0.088 0.000 1.415 157 I HN 0.058 nan 8.210 nan 0.000 0.492 158 I N 2.660 123.171 120.570 -0.098 0.000 4.057 158 I HA 0.590 4.760 4.170 0.000 0.000 0.334 158 I C 0.694 176.381 176.117 -0.717 0.000 1.308 158 I CA 0.027 61.189 61.300 -0.229 0.000 1.125 158 I CB 0.407 38.265 38.000 -0.237 0.000 1.034 158 I HN 0.481 nan 8.210 nan 0.000 0.401 159 G N 0.655 108.907 108.800 -0.914 0.000 2.488 159 G HA2 0.599 4.559 3.960 0.000 0.000 0.301 159 G HA3 0.599 4.559 3.960 0.000 0.000 0.301 159 G C -2.140 172.355 174.900 -0.676 0.000 1.339 159 G CA -0.470 43.852 45.100 -1.296 0.000 0.803 159 G HN 0.193 nan 8.290 nan 0.000 0.482 160 I N -0.286 120.054 120.570 -0.383 0.000 2.752 160 I HA 0.600 4.770 4.170 0.000 0.000 0.295 160 I C -1.004 175.092 176.117 -0.036 0.000 1.219 160 I CA -0.989 60.267 61.300 -0.073 0.000 1.030 160 I CB 2.204 40.301 38.000 0.161 0.000 1.259 160 I HN 0.480 nan 8.210 nan 0.000 0.423 161 K N 6.707 127.086 120.400 -0.035 0.000 2.292 161 K HA 0.267 4.587 4.320 0.000 0.000 0.270 161 K C -0.747 175.871 176.600 0.030 0.000 1.062 161 K CA -0.412 55.824 56.287 -0.084 0.000 0.916 161 K CB 0.773 33.137 32.500 -0.226 0.000 1.166 161 K HN 0.465 nan 8.250 nan 0.000 0.458 162 E N 3.350 123.535 120.200 -0.025 0.000 2.081 162 E HA 0.188 4.538 4.350 0.000 0.000 0.281 162 E C -0.521 176.064 176.600 -0.025 0.000 0.986 162 E CA -0.097 56.333 56.400 0.049 0.000 0.796 162 E CB 1.594 31.402 29.700 0.179 0.000 1.085 162 E HN 0.728 nan 8.360 nan 0.000 0.398 163 A N 3.027 125.894 122.820 0.079 0.000 2.545 163 A HA 0.038 4.358 4.320 0.000 0.000 0.277 163 A C 1.507 179.107 177.584 0.026 0.000 1.301 163 A CA 0.209 52.276 52.037 0.050 0.000 0.935 163 A CB -0.166 18.947 19.000 0.188 0.000 1.093 163 A HN 0.542 nan 8.150 nan 0.000 0.519 164 T N -4.239 110.339 114.554 0.040 0.000 2.985 164 T HA 0.284 4.634 4.350 0.000 0.000 0.266 164 T C 1.651 176.361 174.700 0.015 0.000 1.076 164 T CA 1.321 63.440 62.100 0.031 0.000 1.135 164 T CB -0.247 68.652 68.868 0.050 0.000 0.890 164 T HN 1.599 nan 8.240 nan 0.000 0.480 165 G N 1.554 110.368 108.800 0.023 0.000 2.159 165 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 165 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 165 G C 0.067 174.996 174.900 0.049 0.000 0.977 165 G CA 0.064 45.175 45.100 0.018 0.000 0.652 165 G HN 0.721 nan 8.290 nan 0.000 0.531 166 N N 0.901 119.642 118.700 0.069 0.000 2.602 166 N HA 0.389 5.129 4.740 0.000 0.000 0.238 166 N C 1.793 177.356 175.510 0.088 0.000 1.084 166 N CA -0.351 52.737 53.050 0.062 0.000 0.952 166 N CB 0.164 38.683 38.487 0.053 0.000 1.244 166 N HN 0.291 nan 8.380 nan 0.000 0.512 167 L N 1.239 122.506 121.223 0.074 0.000 2.261 167 L HA -0.167 4.173 4.340 0.000 0.000 0.216 167 L C 2.146 179.007 176.870 -0.015 0.000 1.114 167 L CA 1.315 56.184 54.840 0.049 0.000 0.777 167 L CB -0.651 41.422 42.059 0.023 0.000 0.910 167 L HN 0.524 nan 8.230 nan 0.000 0.440 168 T N -3.503 111.049 114.554 -0.004 0.000 3.007 168 T HA -0.159 4.191 4.350 0.000 0.000 0.270 168 T C 1.888 176.577 174.700 -0.018 0.000 1.107 168 T CA 0.563 62.650 62.100 -0.021 0.000 1.118 168 T CB -0.173 68.689 68.868 -0.010 0.000 0.889 168 T HN 0.194 nan 8.240 nan 0.000 0.506 169 R N 0.394 120.901 120.500 0.011 0.000 2.235 169 R HA 0.180 4.520 4.340 0.000 0.000 0.213 169 R C 2.280 178.581 176.300 0.002 0.000 1.059 169 R CA 0.429 56.548 56.100 0.031 0.000 0.997 169 R CB -0.547 29.805 30.300 0.086 0.000 0.884 169 R HN 0.312 nan 8.270 nan 0.000 0.462 170 V N 1.183 121.038 119.914 -0.099 0.000 2.261 170 V HA -0.279 3.841 4.120 0.000 0.000 0.246 170 V C 1.625 177.639 176.094 -0.133 0.000 1.047 170 V CA 1.871 64.025 62.300 -0.244 0.000 1.015 170 V CB -0.368 31.129 31.823 -0.544 0.000 0.642 170 V HN 0.421 nan 8.190 nan 0.000 0.446 171 N N -0.545 118.086 118.700 -0.115 0.000 2.463 171 N HA -0.068 4.672 4.740 0.000 0.000 0.181 171 N C 1.852 177.339 175.510 -0.040 0.000 1.078 171 N CA 0.581 53.587 53.050 -0.074 0.000 0.902 171 N CB 0.090 38.530 38.487 -0.078 0.000 0.970 171 N HN 0.629 nan 8.380 nan 0.000 0.451 172 Q N 0.435 120.218 119.800 -0.028 0.000 2.137 172 Q HA 0.077 4.417 4.340 0.000 0.000 0.198 172 Q C 1.982 177.976 176.000 -0.010 0.000 0.960 172 Q CA 0.748 56.542 55.803 -0.015 0.000 0.847 172 Q CB 0.225 28.960 28.738 -0.005 0.000 0.915 172 Q HN 0.363 nan 8.270 nan 0.000 0.448 173 I N 0.774 121.348 120.570 0.006 0.000 2.233 173 I HA -0.237 3.933 4.170 0.000 0.000 0.243 173 I C 2.166 178.286 176.117 0.005 0.000 1.093 173 I CA 1.026 62.335 61.300 0.015 0.000 1.380 173 I CB -0.176 37.877 38.000 0.088 0.000 1.067 173 I HN 0.105 nan 8.210 nan 0.000 0.413 174 K N 0.567 120.982 120.400 0.024 0.000 2.103 174 K HA -0.247 4.073 4.320 0.000 0.000 0.207 174 K C 2.011 178.615 176.600 0.006 0.000 1.048 174 K CA 1.534 57.842 56.287 0.035 0.000 0.930 174 K CB -0.137 32.372 32.500 0.015 0.000 0.716 174 K HN 0.116 nan 8.250 nan 0.000 0.444 175 E N 0.372 120.565 120.200 -0.012 0.000 2.204 175 E HA -0.126 4.224 4.350 0.000 0.000 0.195 175 E C 1.271 177.855 176.600 -0.028 0.000 0.990 175 E CA 0.867 57.256 56.400 -0.017 0.000 0.821 175 E CB 0.144 29.832 29.700 -0.020 0.000 0.750 175 E HN 0.083 nan 8.360 nan 0.000 0.477 176 L N -1.222 119.975 121.223 -0.045 0.000 2.513 176 L HA 0.150 4.490 4.340 0.000 0.000 0.222 176 L C 0.640 177.443 176.870 -0.112 0.000 1.096 176 L CA 0.131 54.929 54.840 -0.071 0.000 0.857 176 L CB 0.031 42.043 42.059 -0.078 0.000 1.026 176 L HN -0.039 nan 8.230 nan 0.000 0.469 177 V N -4.727 115.111 119.914 -0.128 0.000 3.177 177 V HA 0.698 4.818 4.120 0.000 0.000 0.319 177 V C 0.446 176.517 176.094 -0.039 0.000 1.125 177 V CA -0.971 61.217 62.300 -0.187 0.000 1.029 177 V CB 1.484 33.040 31.823 -0.445 0.000 1.119 177 V HN -0.015 nan 8.190 nan 0.000 0.452 178 S N 0.202 115.906 115.700 0.008 0.000 2.624 178 S HA 0.145 4.615 4.470 0.000 0.000 0.263 178 S C 0.964 175.642 174.600 0.129 0.000 1.287 178 S CA 0.226 58.466 58.200 0.066 0.000 0.990 178 S CB 0.567 63.812 63.200 0.074 0.000 0.950 178 S HN 0.988 nan 8.310 nan 0.000 0.561 179 D N 0.976 121.442 120.400 0.110 0.000 2.348 179 D HA -0.100 4.540 4.640 0.000 0.000 0.216 179 D C 0.301 176.679 176.300 0.130 0.000 0.970 179 D CA 0.504 54.584 54.000 0.135 0.000 0.889 179 D CB -0.201 40.660 40.800 0.102 0.000 0.912 179 D HN 0.536 nan 8.370 nan 0.000 0.524 180 D N 0.329 120.796 120.400 0.112 0.000 2.289 180 D HA -0.047 4.593 4.640 0.000 0.000 0.207 180 D C 0.481 176.822 176.300 0.069 0.000 0.966 180 D CA -0.019 54.024 54.000 0.073 0.000 0.868 180 D CB -0.364 40.481 40.800 0.075 0.000 0.943 180 D HN 0.175 nan 8.370 nan 0.000 0.514 181 F N 2.151 122.090 119.950 -0.018 0.000 2.543 181 F HA 0.058 4.585 4.527 0.000 0.000 0.375 181 F C 0.207 175.971 175.800 -0.060 0.000 1.075 181 F CA -0.446 57.540 58.000 -0.023 0.000 1.225 181 F CB 0.600 39.610 39.000 0.016 0.000 1.099 181 F HN -0.368 nan 8.300 nan 0.000 0.561 182 V N 7.765 127.365 119.914 -0.525 0.000 2.461 182 V HA 0.187 4.307 4.120 0.000 0.000 0.275 182 V C -0.197 175.796 176.094 -0.170 0.000 1.047 182 V CA -0.594 61.451 62.300 -0.425 0.000 0.955 182 V CB 1.072 32.681 31.823 -0.357 0.000 0.988 182 V HN 0.463 nan 8.190 nan 0.000 0.471 183 L N 6.622 128.059 121.223 0.356 0.000 2.294 183 L HA 0.505 4.845 4.340 0.000 0.000 0.283 183 L C -0.590 176.564 176.870 0.473 0.000 1.015 183 L CA 0.010 55.108 54.840 0.430 0.000 0.831 183 L CB 1.364 43.702 42.059 0.465 0.000 1.217 183 L HN 0.362 nan 8.230 nan 0.000 0.420 184 L N 1.937 123.281 121.223 0.203 0.000 2.346 184 L HA 0.521 4.861 4.340 0.000 0.000 0.274 184 L C 0.396 176.991 176.870 -0.459 0.000 1.007 184 L CA -0.206 54.626 54.840 -0.013 0.000 0.818 184 L CB 1.800 43.819 42.059 -0.066 0.000 1.284 184 L HN 0.523 nan 8.230 nan 0.000 0.424 185 S N 0.871 116.099 115.700 -0.788 0.000 2.580 185 S HA 0.532 5.002 4.470 0.000 0.000 0.274 185 S C 0.824 175.130 174.600 -0.491 0.000 1.329 185 S CA 0.172 57.709 58.200 -1.105 0.000 1.036 185 S CB 0.996 63.683 63.200 -0.855 0.000 0.919 185 S HN 0.834 nan 8.310 nan 0.000 0.515 186 G N 1.931 110.504 108.800 -0.378 0.000 3.519 186 G HA2 0.232 4.192 3.960 0.000 0.000 0.269 186 G HA3 0.232 4.192 3.960 0.000 0.000 0.269 186 G C -0.598 174.214 174.900 -0.147 0.000 1.028 186 G CA -0.267 44.713 45.100 -0.200 0.000 0.809 186 G HN 0.687 nan 8.290 nan 0.000 0.521 187 D N -0.196 120.088 120.400 -0.194 0.000 2.476 187 D HA 0.229 4.869 4.640 0.000 0.000 0.251 187 D C 0.554 176.742 176.300 -0.185 0.000 1.291 187 D CA -0.561 53.333 54.000 -0.176 0.000 0.939 187 D CB 1.285 41.992 40.800 -0.154 0.000 1.221 187 D HN -0.153 nan 8.370 nan 0.000 0.567 188 D N 2.691 122.996 120.400 -0.160 0.000 2.133 188 D HA -0.192 4.448 4.640 0.000 0.000 0.195 188 D C 1.786 177.765 176.300 -0.535 0.000 0.997 188 D CA 1.387 55.215 54.000 -0.287 0.000 0.840 188 D CB 0.086 40.846 40.800 -0.067 0.000 0.947 188 D HN 0.574 nan 8.370 nan 0.000 0.452 189 A N 0.743 123.400 122.820 -0.270 0.000 2.024 189 A HA -0.144 4.176 4.320 0.000 0.000 0.220 189 A C 2.080 179.595 177.584 -0.116 0.000 1.164 189 A CA 2.060 54.007 52.037 -0.149 0.000 0.643 189 A CB -0.165 18.816 19.000 -0.033 0.000 0.806 189 A HN 0.314 nan 8.150 nan 0.000 0.451 190 S N -2.174 113.459 115.700 -0.112 0.000 2.650 190 S HA 0.578 5.048 4.470 0.000 0.000 0.240 190 S C 1.455 176.060 174.600 0.008 0.000 1.007 190 S CA 0.557 58.740 58.200 -0.029 0.000 0.984 190 S CB 0.208 63.413 63.200 0.008 0.000 0.910 190 S HN 0.708 nan 8.310 nan 0.000 0.509 191 A N 2.150 124.929 122.820 -0.068 0.000 1.908 191 A HA 0.031 4.351 4.320 0.000 0.000 0.218 191 A C 2.061 179.708 177.584 0.105 0.000 1.181 191 A CA 1.556 53.584 52.037 -0.015 0.000 0.627 191 A CB -0.767 18.179 19.000 -0.090 0.000 0.818 191 A HN 0.516 nan 8.150 nan 0.000 0.445 192 L N 0.224 121.496 121.223 0.081 0.000 2.017 192 L HA -0.165 4.175 4.340 0.000 0.000 0.208 192 L C 1.682 178.615 176.870 0.104 0.000 1.073 192 L CA 2.465 57.385 54.840 0.133 0.000 0.745 192 L CB -0.811 41.331 42.059 0.139 0.000 0.894 192 L HN 0.354 nan 8.230 nan 0.000 0.432 193 D N -1.022 119.418 120.400 0.066 0.000 2.123 193 D HA -0.261 4.379 4.640 0.000 0.000 0.196 193 D C 2.080 178.394 176.300 0.022 0.000 0.992 193 D CA 1.492 55.497 54.000 0.008 0.000 0.833 193 D CB -0.375 40.435 40.800 0.017 0.000 0.954 193 D HN 0.388 nan 8.370 nan 0.000 0.455 194 F N 0.998 120.921 119.950 -0.044 0.000 2.126 194 F HA -0.197 4.330 4.527 0.000 0.000 0.299 194 F C 2.399 178.176 175.800 -0.039 0.000 1.096 194 F CA 1.387 59.365 58.000 -0.037 0.000 1.255 194 F CB -0.131 38.856 39.000 -0.021 0.000 0.997 194 F HN -0.132 nan 8.300 nan 0.000 0.479 195 M N -0.585 119.144 119.600 0.215 0.000 2.132 195 M HA -0.231 4.249 4.480 0.000 0.000 0.263 195 M C 2.316 178.631 176.300 0.026 0.000 1.065 195 M CA 1.752 57.149 55.300 0.161 0.000 1.122 195 M CB -0.723 32.033 32.600 0.260 0.000 1.365 195 M HN 0.231 nan 8.290 nan 0.000 0.411 196 Q N 0.903 120.617 119.800 -0.144 0.000 2.226 196 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 196 Q C 1.657 177.437 176.000 -0.367 0.000 0.975 196 Q CA 1.042 56.486 55.803 -0.598 0.000 0.866 196 Q CB -0.008 28.253 28.738 -0.796 0.000 0.915 196 Q HN 0.534 nan 8.270 nan 0.000 0.440 197 L N -1.678 119.384 121.223 -0.268 0.000 2.558 197 L HA 0.169 4.509 4.340 0.000 0.000 0.225 197 L C 1.169 177.888 176.870 -0.252 0.000 1.128 197 L CA 0.637 55.324 54.840 -0.254 0.000 0.868 197 L CB 0.370 42.265 42.059 -0.274 0.000 1.006 197 L HN 0.519 nan 8.230 nan 0.000 0.454 198 G N -0.980 107.672 108.800 -0.247 0.000 2.273 198 G HA2 -0.162 3.798 3.960 0.000 0.000 0.162 198 G HA3 -0.162 3.798 3.960 0.000 0.000 0.162 198 G C 0.568 175.232 174.900 -0.394 0.000 1.006 198 G CA -0.414 44.533 45.100 -0.254 0.000 0.704 198 G HN 0.410 nan 8.290 nan 0.000 0.487 199 G N -0.751 107.819 108.800 -0.384 0.000 2.664 199 G HA2 0.443 4.403 3.960 0.000 0.000 0.242 199 G HA3 0.443 4.403 3.960 0.000 0.000 0.242 199 G C 0.326 175.150 174.900 -0.127 0.000 1.225 199 G CA 0.270 45.274 45.100 -0.161 0.000 0.849 199 G HN 0.439 nan 8.290 nan 0.000 0.581 200 H N -0.622 118.589 119.070 0.235 0.000 2.705 200 H HA 0.416 4.973 4.556 0.000 0.000 0.269 200 H C 1.232 176.641 175.328 0.135 0.000 0.998 200 H CA 0.614 56.755 56.048 0.154 0.000 1.193 200 H CB 0.993 30.823 29.762 0.113 0.000 1.485 200 H HN 0.857 nan 8.280 nan 0.000 0.521 201 G N -0.583 108.366 108.800 0.249 0.000 2.335 201 G HA2 0.331 4.291 3.960 0.000 0.000 0.291 201 G HA3 0.331 4.291 3.960 0.000 0.000 0.291 201 G C -1.918 173.019 174.900 0.061 0.000 1.261 201 G CA -0.032 45.152 45.100 0.141 0.000 0.871 201 G HN 0.145 nan 8.290 nan 0.000 0.491 202 V N 0.081 119.997 119.914 0.004 0.000 2.777 202 V HA 0.639 4.759 4.120 0.000 0.000 0.306 202 V C -1.100 174.953 176.094 -0.068 0.000 1.112 202 V CA -0.836 61.420 62.300 -0.074 0.000 0.917 202 V CB 1.649 33.437 31.823 -0.057 0.000 1.018 202 V HN 0.754 nan 8.190 nan 0.000 0.426 203 I N 5.825 126.326 120.570 -0.116 0.000 2.282 203 I HA 0.342 4.512 4.170 0.000 0.000 0.290 203 I C 0.481 176.547 176.117 -0.085 0.000 1.090 203 I CA 0.235 61.468 61.300 -0.111 0.000 1.231 203 I CB 1.289 39.184 38.000 -0.175 0.000 1.434 203 I HN 0.651 nan 8.210 nan 0.000 0.487 204 S N 4.236 119.915 115.700 -0.035 0.000 2.617 204 S HA 0.421 4.891 4.470 0.000 0.000 0.283 204 S C 0.792 175.428 174.600 0.059 0.000 1.189 204 S CA -0.609 57.605 58.200 0.024 0.000 1.036 204 S CB 1.855 65.089 63.200 0.055 0.000 1.014 204 S HN 0.363 nan 8.310 nan 0.000 0.522 205 V N 3.675 123.664 119.914 0.126 0.000 2.672 205 V HA -0.004 4.116 4.120 0.000 0.000 0.242 205 V C 2.416 178.581 176.094 0.118 0.000 1.059 205 V CA 1.514 63.887 62.300 0.122 0.000 1.081 205 V CB -0.924 31.010 31.823 0.184 0.000 0.752 205 V HN 0.949 nan 8.190 nan 0.000 0.472 206 T N 1.311 115.974 114.554 0.182 0.000 2.737 206 T HA -0.212 4.138 4.350 0.000 0.000 0.269 206 T C 1.979 176.774 174.700 0.160 0.000 1.040 206 T CA 1.649 63.858 62.100 0.182 0.000 1.142 206 T CB -0.437 68.623 68.868 0.320 0.000 0.861 206 T HN 0.526 nan 8.240 nan 0.000 0.456 207 A N 1.557 124.477 122.820 0.167 0.000 2.131 207 A HA -0.151 4.169 4.320 0.000 0.000 0.220 207 A C 2.069 179.842 177.584 0.314 0.000 1.158 207 A CA 1.612 53.765 52.037 0.194 0.000 0.665 207 A CB -0.829 18.253 19.000 0.136 0.000 0.795 207 A HN 0.567 nan 8.150 nan 0.000 0.460 208 N N -0.624 118.224 118.700 0.247 0.000 2.244 208 N HA -0.087 4.653 4.740 0.000 0.000 0.183 208 N C 1.377 177.018 175.510 0.220 0.000 1.016 208 N CA 1.817 55.036 53.050 0.283 0.000 0.866 208 N CB 0.018 38.586 38.487 0.135 0.000 0.980 208 N HN 0.517 nan 8.380 nan 0.000 0.430 209 V N -4.846 115.158 119.914 0.149 0.000 3.604 209 V HA 0.587 4.707 4.120 0.000 0.000 0.277 209 V C 0.506 176.685 176.094 0.141 0.000 1.399 209 V CA 0.227 62.568 62.300 0.067 0.000 1.034 209 V CB 0.425 32.248 31.823 0.001 0.000 0.824 209 V HN 0.082 nan 8.190 nan 0.000 0.439 210 A N 0.107 123.034 122.820 0.179 0.000 3.129 210 A HA 0.878 5.198 4.320 0.000 0.000 0.282 210 A C 1.377 179.042 177.584 0.136 0.000 0.948 210 A CA 0.429 52.552 52.037 0.144 0.000 1.027 210 A CB 0.355 19.402 19.000 0.079 0.000 1.123 210 A HN 0.720 nan 8.150 nan 0.000 0.485 211 A N 0.620 123.531 122.820 0.152 0.000 1.902 211 A HA -0.141 4.179 4.320 0.000 0.000 0.217 211 A C 2.115 179.667 177.584 -0.053 0.000 1.181 211 A CA 1.868 53.911 52.037 0.010 0.000 0.623 211 A CB -0.326 18.516 19.000 -0.263 0.000 0.818 211 A HN 0.609 nan 8.150 nan 0.000 0.443 212 R N -0.091 120.360 120.500 -0.082 0.000 2.082 212 R HA -0.149 4.191 4.340 0.000 0.000 0.234 212 R C 1.820 178.112 176.300 -0.013 0.000 1.136 212 R CA 2.036 58.099 56.100 -0.062 0.000 0.935 212 R CB -0.378 29.896 30.300 -0.045 0.000 0.842 212 R HN 0.512 nan 8.270 nan 0.000 0.430 213 D N -0.325 120.083 120.400 0.015 0.000 2.104 213 D HA -0.206 4.434 4.640 0.000 0.000 0.194 213 D C 1.891 178.219 176.300 0.047 0.000 0.994 213 D CA 1.308 55.326 54.000 0.030 0.000 0.830 213 D CB -0.090 40.733 40.800 0.039 0.000 0.959 213 D HN 0.229 nan 8.370 nan 0.000 0.452 214 M N 0.538 120.177 119.600 0.065 0.000 2.117 214 M HA -0.095 4.385 4.480 0.000 0.000 0.262 214 M C 2.334 178.668 176.300 0.056 0.000 1.065 214 M CA 0.787 56.139 55.300 0.086 0.000 1.114 214 M CB -1.019 31.645 32.600 0.107 0.000 1.361 214 M HN -0.049 nan 8.290 nan 0.000 0.408 215 A N -0.554 122.283 122.820 0.028 0.000 1.898 215 A HA -0.214 4.106 4.320 0.000 0.000 0.216 215 A C 2.135 179.720 177.584 0.001 0.000 1.181 215 A CA 1.778 53.819 52.037 0.007 0.000 0.620 215 A CB -0.764 18.225 19.000 -0.017 0.000 0.819 215 A HN 0.602 nan 8.150 nan 0.000 0.442 216 Q N -0.959 118.840 119.800 -0.002 0.000 2.050 216 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 216 Q C 2.158 178.157 176.000 -0.001 0.000 0.980 216 Q CA 1.801 57.597 55.803 -0.012 0.000 0.840 216 Q CB -0.218 28.514 28.738 -0.011 0.000 0.898 216 Q HN 0.709 nan 8.270 nan 0.000 0.424 217 M N -0.202 119.416 119.600 0.030 0.000 2.106 217 M HA -0.239 4.241 4.480 0.000 0.000 0.259 217 M C 2.073 178.404 176.300 0.052 0.000 1.068 217 M CA 1.736 57.069 55.300 0.054 0.000 1.100 217 M CB -0.174 32.483 32.600 0.094 0.000 1.351 217 M HN 0.443 nan 8.290 nan 0.000 0.404 218 C N 0.218 119.548 119.300 0.050 0.000 2.440 218 C HA -0.105 4.355 4.460 0.000 0.000 0.278 218 C C 2.706 177.706 174.990 0.017 0.000 1.295 218 C CA 1.029 60.078 59.018 0.052 0.000 1.738 218 C CB -0.982 26.789 27.740 0.052 0.000 1.987 218 C HN 0.590 nan 8.230 nan 0.000 0.492 219 K N 0.693 121.086 120.400 -0.012 0.000 2.025 219 K HA -0.095 4.225 4.320 0.000 0.000 0.207 219 K C 1.959 178.506 176.600 -0.088 0.000 1.049 219 K CA 1.261 57.522 56.287 -0.045 0.000 0.933 219 K CB -0.260 32.205 32.500 -0.058 0.000 0.714 219 K HN 0.432 nan 8.250 nan 0.000 0.438 220 L N 0.616 121.778 121.223 -0.102 0.000 1.989 220 L HA -0.222 4.118 4.340 0.000 0.000 0.211 220 L C 2.663 179.425 176.870 -0.180 0.000 1.071 220 L CA 1.474 56.222 54.840 -0.154 0.000 0.749 220 L CB -0.625 41.379 42.059 -0.092 0.000 0.890 220 L HN 0.293 nan 8.230 nan 0.000 0.431 221 A N -0.036 122.704 122.820 -0.134 0.000 1.892 221 A HA -0.252 4.068 4.320 0.000 0.000 0.218 221 A C 2.510 179.937 177.584 -0.261 0.000 1.188 221 A CA 2.032 53.933 52.037 -0.227 0.000 0.631 221 A CB -0.857 18.232 19.000 0.148 0.000 0.822 221 A HN 0.446 nan 8.150 nan 0.000 0.447 222 A N -0.424 122.350 122.820 -0.077 0.000 1.933 222 A HA -0.158 4.162 4.320 0.000 0.000 0.218 222 A C 1.776 179.326 177.584 -0.057 0.000 1.175 222 A CA 1.621 53.644 52.037 -0.024 0.000 0.628 222 A CB -0.445 18.562 19.000 0.011 0.000 0.814 222 A HN 0.647 nan 8.150 nan 0.000 0.444 223 E N -1.431 118.719 120.200 -0.082 0.000 2.476 223 E HA 0.282 4.632 4.350 0.000 0.000 0.191 223 E C 0.994 177.631 176.600 0.061 0.000 1.064 223 E CA 0.235 56.643 56.400 0.014 0.000 0.866 223 E CB -0.141 29.546 29.700 -0.021 0.000 0.952 223 E HN 0.730 nan 8.360 nan 0.000 0.492 224 G N 1.736 110.372 108.800 -0.274 0.000 2.143 224 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 224 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 224 G C 0.030 174.597 174.900 -0.555 0.000 0.991 224 G CA -0.077 44.697 45.100 -0.543 0.000 0.689 224 G HN 0.535 nan 8.290 nan 0.000 0.522 225 H N -0.183 118.561 119.070 -0.543 0.000 2.557 225 H HA 0.307 4.863 4.556 0.000 0.000 0.236 225 H C 1.296 176.481 175.328 -0.239 0.000 1.676 225 H CA -0.548 55.336 56.048 -0.275 0.000 1.197 225 H CB -0.205 29.464 29.762 -0.156 0.000 1.604 225 H HN 0.332 nan 8.280 nan 0.000 0.509 226 F N 1.142 121.147 119.950 0.091 0.000 2.202 226 F HA -0.216 4.311 4.527 0.000 0.000 0.301 226 F C 2.583 178.419 175.800 0.060 0.000 1.082 226 F CA 0.952 58.992 58.000 0.066 0.000 1.313 226 F CB -0.327 38.696 39.000 0.039 0.000 1.024 226 F HN 0.426 nan 8.300 nan 0.000 0.495 227 A N 0.456 123.397 122.820 0.202 0.000 1.902 227 A HA -0.160 4.160 4.320 0.000 0.000 0.217 227 A C 2.243 179.893 177.584 0.110 0.000 1.181 227 A CA 1.747 53.865 52.037 0.134 0.000 0.623 227 A CB -0.537 18.519 19.000 0.092 0.000 0.818 227 A HN 0.412 nan 8.150 nan 0.000 0.443 228 E N 0.344 120.605 120.200 0.103 0.000 2.216 228 E HA 0.032 4.382 4.350 0.000 0.000 0.192 228 E C 2.038 178.686 176.600 0.081 0.000 0.988 228 E CA 1.013 57.461 56.400 0.081 0.000 0.834 228 E CB -0.848 28.895 29.700 0.071 0.000 0.772 228 E HN 0.492 nan 8.360 nan 0.000 0.479 229 A N 2.564 125.443 122.820 0.099 0.000 1.902 229 A HA -0.162 4.158 4.320 0.000 0.000 0.217 229 A C 2.282 179.944 177.584 0.129 0.000 1.181 229 A CA 1.308 53.411 52.037 0.111 0.000 0.623 229 A CB -0.388 18.699 19.000 0.146 0.000 0.818 229 A HN 0.017 nan 8.150 nan 0.000 0.443 230 R N -0.361 120.224 120.500 0.141 0.000 2.127 230 R HA -0.105 4.235 4.340 0.000 0.000 0.238 230 R C 2.057 178.419 176.300 0.103 0.000 1.134 230 R CA 1.411 57.586 56.100 0.125 0.000 0.975 230 R CB -1.156 29.212 30.300 0.113 0.000 0.865 230 R HN 0.460 nan 8.270 nan 0.000 0.447 231 V N 1.465 121.432 119.914 0.087 0.000 2.295 231 V HA -0.221 3.899 4.120 0.000 0.000 0.246 231 V C 2.403 178.541 176.094 0.073 0.000 1.049 231 V CA 1.650 63.993 62.300 0.071 0.000 1.024 231 V CB -0.400 31.456 31.823 0.054 0.000 0.648 231 V HN 0.189 nan 8.190 nan 0.000 0.447 232 I N 0.186 120.801 120.570 0.075 0.000 2.202 232 I HA -0.250 3.920 4.170 0.000 0.000 0.242 232 I C 2.473 178.647 176.117 0.095 0.000 1.091 232 I CA 1.795 63.138 61.300 0.072 0.000 1.368 232 I CB -0.628 37.413 38.000 0.068 0.000 1.058 232 I HN 0.400 nan 8.210 nan 0.000 0.410 233 N N 0.744 119.521 118.700 0.127 0.000 2.149 233 N HA -0.252 4.488 4.740 0.000 0.000 0.188 233 N C 1.883 177.479 175.510 0.143 0.000 1.019 233 N CA 1.408 54.563 53.050 0.175 0.000 0.857 233 N CB 0.057 38.656 38.487 0.188 0.000 0.997 233 N HN 0.496 nan 8.380 nan 0.000 0.426 234 Q N 0.052 119.925 119.800 0.122 0.000 2.167 234 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 234 Q C 2.083 178.190 176.000 0.178 0.000 0.970 234 Q CA 0.860 56.739 55.803 0.127 0.000 0.855 234 Q CB -0.015 28.791 28.738 0.112 0.000 0.911 234 Q HN 0.311 nan 8.270 nan 0.000 0.438 235 R N 0.039 120.635 120.500 0.161 0.000 2.093 235 R HA -0.083 4.257 4.340 0.000 0.000 0.224 235 R C 1.507 177.925 176.300 0.197 0.000 1.101 235 R CA 0.686 56.921 56.100 0.225 0.000 0.979 235 R CB 0.197 30.545 30.300 0.079 0.000 0.877 235 R HN 0.135 nan 8.270 nan 0.000 0.441 236 L N 0.054 121.286 121.223 0.016 0.000 2.341 236 L HA 0.043 4.383 4.340 0.000 0.000 0.214 236 L C 2.030 178.671 176.870 -0.382 0.000 1.115 236 L CA 0.975 55.685 54.840 -0.216 0.000 0.820 236 L CB -0.552 41.288 42.059 -0.365 0.000 0.944 236 L HN 0.205 nan 8.230 nan 0.000 0.452 237 M N 0.761 120.280 119.600 -0.136 0.000 2.108 237 M HA -0.169 4.311 4.480 0.000 0.000 0.257 237 M C -0.720 175.559 176.300 -0.034 0.000 1.071 237 M CA 2.277 57.584 55.300 0.011 0.000 1.093 237 M CB -1.382 31.266 32.600 0.080 0.000 1.345 237 M HN 0.014 nan 8.290 nan 0.000 0.403 238 P HA -0.095 nan 4.420 nan 0.000 0.222 238 P C 1.499 178.767 177.300 -0.054 0.000 1.147 238 P CA 0.884 63.896 63.100 -0.147 0.000 0.790 238 P CB -0.038 31.456 31.700 -0.343 0.000 0.780 239 L N -1.321 119.859 121.223 -0.072 0.000 2.127 239 L HA -0.057 4.283 4.340 0.000 0.000 0.203 239 L C 2.260 179.179 176.870 0.082 0.000 1.080 239 L CA 1.846 56.669 54.840 -0.027 0.000 0.768 239 L CB -1.459 40.553 42.059 -0.078 0.000 0.924 239 L HN 0.038 nan 8.230 nan 0.000 0.444 240 H N -0.508 118.629 119.070 0.111 0.000 2.426 240 H HA -0.115 4.441 4.556 0.000 0.000 0.298 240 H C 1.937 177.433 175.328 0.280 0.000 1.107 240 H CA 1.792 57.953 56.048 0.188 0.000 1.298 240 H CB -0.295 29.543 29.762 0.126 0.000 1.377 240 H HN 0.491 nan 8.280 nan 0.000 0.519 241 N N -0.210 118.671 118.700 0.302 0.000 2.333 241 N HA -0.057 4.683 4.740 0.000 0.000 0.183 241 N C 1.639 177.293 175.510 0.241 0.000 1.030 241 N CA 0.193 53.396 53.050 0.255 0.000 0.867 241 N CB 0.343 38.910 38.487 0.132 0.000 1.027 241 N HN -0.030 nan 8.380 nan 0.000 0.435 242 K N 0.730 121.203 120.400 0.122 0.000 2.439 242 K HA 0.052 4.372 4.320 0.000 0.000 0.197 242 K C 0.994 177.597 176.600 0.006 0.000 1.041 242 K CA 0.257 56.581 56.287 0.060 0.000 0.970 242 K CB -0.150 32.360 32.500 0.017 0.000 0.773 242 K HN 0.142 nan 8.250 nan 0.000 0.479 243 L N -0.227 120.967 121.223 -0.048 0.000 2.551 243 L HA 0.000 4.340 4.340 0.000 0.000 0.228 243 L C 0.669 177.133 176.870 -0.677 0.000 1.153 243 L CA 1.210 55.841 54.840 -0.347 0.000 0.851 243 L CB -0.550 41.239 42.059 -0.451 0.000 0.959 243 L HN 0.007 nan 8.230 nan 0.000 0.451 244 F N -3.302 116.671 119.950 0.038 0.000 2.735 244 F HA 0.221 4.748 4.527 0.000 0.000 0.308 244 F C 1.589 177.397 175.800 0.014 0.000 1.112 244 F CA -0.113 57.904 58.000 0.028 0.000 1.235 244 F CB -0.281 38.737 39.000 0.031 0.000 1.027 244 F HN -0.284 nan 8.300 nan 0.000 0.528 245 V N 0.039 120.004 119.914 0.086 0.000 2.867 245 V HA -0.077 4.043 4.120 0.000 0.000 0.260 245 V C 0.676 176.786 176.094 0.028 0.000 1.099 245 V CA 1.775 64.103 62.300 0.048 0.000 1.122 245 V CB -0.312 31.511 31.823 0.000 0.000 0.708 245 V HN 0.304 nan 8.190 nan 0.000 0.490 246 E N -0.872 119.342 120.200 0.023 0.000 2.413 246 E HA 0.355 4.705 4.350 0.000 0.000 0.277 246 E C -2.768 173.856 176.600 0.039 0.000 0.958 246 E CA -2.375 54.033 56.400 0.014 0.000 0.779 246 E CB 1.959 31.646 29.700 -0.022 0.000 1.278 246 E HN -0.034 nan 8.360 nan 0.000 0.456 247 P HA -0.160 nan 4.420 nan 0.000 0.253 247 P C -0.562 176.769 177.300 0.051 0.000 1.159 247 P CA 0.569 63.707 63.100 0.063 0.000 0.779 247 P CB 0.064 31.786 31.700 0.036 0.000 0.745 248 N N 5.457 124.216 118.700 0.099 0.000 2.407 248 N HA -0.015 4.725 4.740 0.000 0.000 0.250 248 N C -1.497 174.041 175.510 0.046 0.000 1.236 248 N CA -0.968 52.106 53.050 0.041 0.000 0.879 248 N CB 0.560 39.153 38.487 0.177 0.000 1.088 248 N HN 0.249 nan 8.380 nan 0.000 0.450 249 P HA 0.169 nan 4.420 nan 0.000 0.249 249 P C 1.089 178.382 177.300 -0.012 0.000 1.583 249 P CA -0.008 63.082 63.100 -0.015 0.000 0.988 249 P CB 0.017 31.717 31.700 -0.000 0.000 1.530 250 I N 0.992 121.559 120.570 -0.006 0.000 2.127 250 I HA -0.158 4.012 4.170 0.000 0.000 0.241 250 I C -0.569 175.564 176.117 0.026 0.000 1.075 250 I CA 1.668 62.974 61.300 0.011 0.000 1.334 250 I CB -1.937 36.064 38.000 0.001 0.000 1.040 250 I HN 0.076 nan 8.210 nan 0.000 0.405 251 P HA -0.112 nan 4.420 nan 0.000 0.216 251 P C 2.007 179.338 177.300 0.052 0.000 1.153 251 P CA 0.947 64.050 63.100 0.004 0.000 0.844 251 P CB 0.093 31.740 31.700 -0.088 0.000 0.787 252 V N 0.084 119.974 119.914 -0.039 0.000 2.427 252 V HA -0.225 3.895 4.120 0.000 0.000 0.248 252 V C 2.100 178.202 176.094 0.013 0.000 1.051 252 V CA 1.893 64.177 62.300 -0.026 0.000 1.048 252 V CB -0.764 31.014 31.823 -0.075 0.000 0.666 252 V HN 0.036 nan 8.190 nan 0.000 0.456 253 K N -1.435 118.982 120.400 0.029 0.000 2.097 253 K HA -0.234 4.086 4.320 0.000 0.000 0.206 253 K C 1.853 178.474 176.600 0.035 0.000 1.049 253 K CA 2.039 58.340 56.287 0.023 0.000 0.933 253 K CB -0.330 32.188 32.500 0.031 0.000 0.717 253 K HN 0.718 nan 8.250 nan 0.000 0.442 254 W N 1.363 122.632 121.300 -0.052 0.000 2.379 254 W HA -0.172 4.488 4.660 0.000 0.000 0.307 254 W C 2.090 178.578 176.519 -0.052 0.000 1.200 254 W CA 1.960 59.277 57.345 -0.047 0.000 1.297 254 W CB -0.303 29.131 29.460 -0.043 0.000 1.140 254 W HN 0.058 nan 8.180 nan 0.000 0.507 255 A N -0.189 122.673 122.820 0.068 0.000 1.908 255 A HA -0.281 4.039 4.320 0.000 0.000 0.218 255 A C 2.011 179.429 177.584 -0.277 0.000 1.181 255 A CA 2.051 54.021 52.037 -0.112 0.000 0.627 255 A CB -1.576 17.454 19.000 0.049 0.000 0.818 255 A HN 0.440 nan 8.150 nan 0.000 0.445 256 C N -0.692 118.492 119.300 -0.193 0.000 2.413 256 C HA -0.104 4.356 4.460 0.000 0.000 0.276 256 C C 2.783 177.607 174.990 -0.278 0.000 1.236 256 C CA 1.435 60.326 59.018 -0.211 0.000 1.735 256 C CB -0.871 26.787 27.740 -0.136 0.000 2.031 256 C HN 0.721 nan 8.230 nan 0.000 0.474 257 K N 0.860 121.069 120.400 -0.318 0.000 2.026 257 K HA -0.217 4.103 4.320 0.000 0.000 0.208 257 K C 1.958 178.300 176.600 -0.431 0.000 1.048 257 K CA 2.038 58.125 56.287 -0.332 0.000 0.929 257 K CB -0.350 31.956 32.500 -0.322 0.000 0.713 257 K HN 0.366 nan 8.250 nan 0.000 0.439 258 E N 0.746 120.522 120.200 -0.706 0.000 2.085 258 E HA -0.163 4.187 4.350 0.000 0.000 0.194 258 E C 1.774 178.138 176.600 -0.394 0.000 0.994 258 E CA 0.973 56.954 56.400 -0.698 0.000 0.801 258 E CB -0.175 28.807 29.700 -1.196 0.000 0.743 258 E HN 0.210 nan 8.360 nan 0.000 0.453 259 L N -0.685 120.331 121.223 -0.345 0.000 2.465 259 L HA 0.163 4.504 4.340 0.000 0.000 0.224 259 L C 1.606 178.344 176.870 -0.220 0.000 1.145 259 L CA 1.516 56.209 54.840 -0.245 0.000 0.834 259 L CB -0.555 41.358 42.059 -0.243 0.000 0.944 259 L HN 0.409 nan 8.230 nan 0.000 0.451 260 G N -1.457 107.207 108.800 -0.227 0.000 2.136 260 G HA2 -0.301 3.659 3.960 0.000 0.000 0.242 260 G HA3 -0.301 3.659 3.960 0.000 0.000 0.242 260 G C 1.044 175.835 174.900 -0.182 0.000 0.989 260 G CA 0.553 45.545 45.100 -0.180 0.000 0.682 260 G HN 0.388 nan 8.290 nan 0.000 0.522 261 L N -0.445 120.643 121.223 -0.226 0.000 2.270 261 L HA 0.329 4.669 4.340 0.000 0.000 0.210 261 L C 1.530 178.302 176.870 -0.163 0.000 1.104 261 L CA 1.286 55.982 54.840 -0.239 0.000 0.804 261 L CB 0.142 41.983 42.059 -0.363 0.000 0.937 261 L HN 0.510 nan 8.230 nan 0.000 0.450 262 V N -5.206 114.619 119.914 -0.148 0.000 2.914 262 V HA 0.707 4.827 4.120 0.000 0.000 0.314 262 V C 0.713 176.747 176.094 -0.101 0.000 1.084 262 V CA -0.402 61.835 62.300 -0.104 0.000 0.963 262 V CB 1.546 33.316 31.823 -0.087 0.000 1.025 262 V HN -0.048 nan 8.190 nan 0.000 0.432 263 A N 2.499 125.276 122.820 -0.072 0.000 1.898 263 A HA 0.264 4.584 4.320 0.000 0.000 0.216 263 A C 1.370 178.918 177.584 -0.061 0.000 1.181 263 A CA 1.899 53.898 52.037 -0.062 0.000 0.620 263 A CB -0.512 18.463 19.000 -0.042 0.000 0.819 263 A HN 1.754 nan 8.150 nan 0.000 0.442 264 T N -2.542 111.982 114.554 -0.050 0.000 2.896 264 T HA 0.464 4.814 4.350 0.000 0.000 0.297 264 T C -0.811 173.869 174.700 -0.034 0.000 1.108 264 T CA 0.042 62.120 62.100 -0.037 0.000 1.004 264 T CB 1.897 70.756 68.868 -0.015 0.000 1.159 264 T HN 0.183 nan 8.240 nan 0.000 0.499 265 D N 0.382 120.776 120.400 -0.011 0.000 2.427 265 D HA 0.165 4.805 4.640 0.000 0.000 0.224 265 D C 0.203 176.524 176.300 0.034 0.000 1.157 265 D CA -0.307 53.703 54.000 0.016 0.000 0.828 265 D CB -0.521 40.322 40.800 0.071 0.000 0.974 265 D HN 0.508 nan 8.370 nan 0.000 0.498 266 T N 0.961 115.526 114.554 0.019 0.000 2.928 266 T HA 0.323 4.673 4.350 0.000 0.000 0.305 266 T C 0.335 175.045 174.700 0.017 0.000 1.035 266 T CA 0.102 62.213 62.100 0.019 0.000 1.145 266 T CB 0.712 69.587 68.868 0.012 0.000 0.963 266 T HN 0.088 nan 8.240 nan 0.000 0.545 267 L N 2.263 123.496 121.223 0.017 0.000 2.257 267 L HA 0.642 4.982 4.340 0.000 0.000 0.257 267 L C 0.400 177.276 176.870 0.009 0.000 1.033 267 L CA -1.173 53.675 54.840 0.013 0.000 0.835 267 L CB 1.496 43.564 42.059 0.015 0.000 1.398 267 L HN 0.392 nan 8.230 nan 0.000 0.429 268 R N 0.380 120.884 120.500 0.006 0.000 2.532 268 R HA 0.596 4.936 4.340 0.000 0.000 0.295 268 R C -1.072 175.228 176.300 0.000 0.000 0.968 268 R CA -0.921 55.181 56.100 0.003 0.000 0.916 268 R CB 1.422 31.724 30.300 0.003 0.000 1.124 268 R HN 0.417 nan 8.270 nan 0.000 0.463 269 L N 4.172 125.394 121.223 -0.001 0.000 2.506 269 L HA 0.032 4.372 4.340 0.000 0.000 0.281 269 L C -0.809 176.055 176.870 -0.010 0.000 1.228 269 L CA -0.821 54.016 54.840 -0.005 0.000 0.850 269 L CB 0.394 42.450 42.059 -0.005 0.000 1.110 269 L HN 0.496 nan 8.230 nan 0.000 0.496 270 P HA -0.005 nan 4.420 nan 0.000 0.249 270 P C -0.052 177.244 177.300 -0.007 0.000 1.241 270 P CA 0.297 63.390 63.100 -0.011 0.000 0.781 270 P CB 0.331 32.021 31.700 -0.016 0.000 1.088 271 M N 1.040 120.637 119.600 -0.004 0.000 2.233 271 M HA 0.196 4.676 4.480 0.000 0.000 0.350 271 M C 0.875 177.176 176.300 0.002 0.000 1.176 271 M CA 0.343 55.644 55.300 0.001 0.000 1.150 271 M CB 0.541 33.143 32.600 0.004 0.000 1.530 271 M HN -0.039 nan 8.290 nan 0.000 0.459 272 T N 0.887 115.442 114.554 0.002 0.000 2.926 272 T HA 0.766 5.116 4.350 0.000 0.000 0.289 272 T C -2.740 171.963 174.700 0.004 0.000 1.054 272 T CA -2.061 60.040 62.100 0.002 0.000 1.015 272 T CB 1.307 70.173 68.868 -0.004 0.000 1.167 272 T HN 0.294 nan 8.240 nan 0.000 0.526 273 P HA 0.227 nan 4.420 nan 0.000 0.267 273 P C 0.015 177.305 177.300 -0.016 0.000 1.200 273 P CA -0.538 62.569 63.100 0.013 0.000 0.772 273 P CB 0.295 32.004 31.700 0.015 0.000 0.855 274 I N 1.815 122.367 120.570 -0.031 0.000 2.813 274 I HA 0.015 4.185 4.170 0.000 0.000 0.287 274 I C 0.805 176.838 176.117 -0.140 0.000 1.196 274 I CA 0.176 61.410 61.300 -0.111 0.000 1.421 274 I CB 0.641 38.510 38.000 -0.218 0.000 1.365 274 I HN 0.440 nan 8.210 nan 0.000 0.591 275 T N 2.133 116.602 114.554 -0.141 0.000 2.816 275 T HA 0.142 4.492 4.350 0.000 0.000 0.282 275 T C 0.828 175.419 174.700 -0.182 0.000 0.993 275 T CA -0.605 61.420 62.100 -0.126 0.000 0.994 275 T CB 1.005 69.817 68.868 -0.093 0.000 1.025 275 T HN 0.593 nan 8.240 nan 0.000 0.529 276 D N 1.001 121.317 120.400 -0.139 0.000 2.092 276 D HA -0.120 4.520 4.640 0.000 0.000 0.193 276 D C 2.506 178.707 176.300 -0.164 0.000 0.994 276 D CA 1.987 55.898 54.000 -0.147 0.000 0.828 276 D CB -0.655 40.092 40.800 -0.088 0.000 0.963 276 D HN 0.737 nan 8.370 nan 0.000 0.450 277 S N 0.264 115.890 115.700 -0.123 0.000 2.399 277 S HA -0.084 4.386 4.470 0.000 0.000 0.231 277 S C 2.213 176.723 174.600 -0.150 0.000 1.022 277 S CA 1.145 59.278 58.200 -0.111 0.000 0.983 277 S CB -0.884 62.270 63.200 -0.075 0.000 0.803 277 S HN 0.328 nan 8.310 nan 0.000 0.480 278 G N 1.993 110.683 108.800 -0.183 0.000 2.418 278 G HA2 -0.153 3.807 3.960 0.000 0.000 0.217 278 G HA3 -0.153 3.807 3.960 0.000 0.000 0.217 278 G C 1.605 176.288 174.900 -0.361 0.000 1.158 278 G CA 0.528 45.497 45.100 -0.219 0.000 0.771 278 G HN 0.453 nan 8.290 nan 0.000 0.545 279 R N 0.382 120.562 120.500 -0.533 0.000 2.082 279 R HA -0.076 4.264 4.340 0.000 0.000 0.234 279 R C 2.641 178.640 176.300 -0.502 0.000 1.136 279 R CA 1.773 57.330 56.100 -0.906 0.000 0.935 279 R CB -0.390 29.436 30.300 -0.789 0.000 0.842 279 R HN 0.458 nan 8.270 nan 0.000 0.430 280 E N -0.626 119.412 120.200 -0.269 0.000 2.086 280 E HA -0.221 4.129 4.350 0.000 0.000 0.200 280 E C 1.994 178.539 176.600 -0.090 0.000 1.012 280 E CA 2.054 58.378 56.400 -0.127 0.000 0.812 280 E CB -0.161 29.487 29.700 -0.088 0.000 0.743 280 E HN 0.356 nan 8.360 nan 0.000 0.453 281 T N 0.618 115.105 114.554 -0.110 0.000 2.674 281 T HA -0.140 4.210 4.350 0.000 0.000 0.265 281 T C 2.123 176.799 174.700 -0.040 0.000 1.039 281 T CA 1.420 63.481 62.100 -0.065 0.000 1.150 281 T CB -0.321 68.505 68.868 -0.068 0.000 0.864 281 T HN -0.018 nan 8.240 nan 0.000 0.427 282 V N 1.557 121.429 119.914 -0.070 0.000 2.343 282 V HA -0.173 3.947 4.120 0.000 0.000 0.247 282 V C 2.584 178.760 176.094 0.137 0.000 1.051 282 V CA 1.789 64.108 62.300 0.032 0.000 1.036 282 V CB -0.689 31.172 31.823 0.063 0.000 0.654 282 V HN 0.361 nan 8.190 nan 0.000 0.451 283 R N 0.327 120.913 120.500 0.144 0.000 2.105 283 R HA -0.189 4.151 4.340 0.000 0.000 0.239 283 R C 2.265 178.638 176.300 0.122 0.000 1.135 283 R CA 1.711 57.943 56.100 0.219 0.000 0.967 283 R CB -0.412 30.015 30.300 0.213 0.000 0.861 283 R HN 0.500 nan 8.270 nan 0.000 0.442 284 A N 0.592 123.456 122.820 0.074 0.000 1.873 284 A HA -0.061 4.259 4.320 0.000 0.000 0.215 284 A C 2.359 179.992 177.584 0.082 0.000 1.186 284 A CA 1.533 53.609 52.037 0.066 0.000 0.616 284 A CB -0.785 18.237 19.000 0.038 0.000 0.823 284 A HN 0.525 nan 8.150 nan 0.000 0.442 285 A N -0.272 122.582 122.820 0.058 0.000 1.933 285 A HA -0.052 4.268 4.320 0.000 0.000 0.218 285 A C 2.180 179.815 177.584 0.085 0.000 1.175 285 A CA 1.504 53.566 52.037 0.042 0.000 0.628 285 A CB -0.602 18.405 19.000 0.010 0.000 0.814 285 A HN 0.475 nan 8.150 nan 0.000 0.444 286 L N -1.213 120.064 121.223 0.090 0.000 2.017 286 L HA -0.213 4.127 4.340 0.000 0.000 0.208 286 L C 2.631 179.549 176.870 0.079 0.000 1.073 286 L CA 1.763 56.651 54.840 0.080 0.000 0.745 286 L CB -0.413 41.696 42.059 0.084 0.000 0.894 286 L HN 0.221 nan 8.230 nan 0.000 0.432 287 K N -0.668 119.784 120.400 0.087 0.000 2.001 287 K HA -0.248 4.072 4.320 0.000 0.000 0.214 287 K C 2.265 178.914 176.600 0.082 0.000 1.050 287 K CA 1.485 57.815 56.287 0.072 0.000 0.934 287 K CB -0.608 31.936 32.500 0.072 0.000 0.718 287 K HN 0.281 nan 8.250 nan 0.000 0.443 288 H N -0.229 118.849 119.070 0.014 0.000 2.390 288 H HA -0.093 4.464 4.556 0.000 0.000 0.298 288 H C 1.362 176.692 175.328 0.002 0.000 1.106 288 H CA 1.916 57.969 56.048 0.009 0.000 1.297 288 H CB -0.019 29.748 29.762 0.009 0.000 1.375 288 H HN 0.204 nan 8.280 nan 0.000 0.509 289 A N -0.232 122.706 122.820 0.196 0.000 2.206 289 A HA 0.184 4.504 4.320 0.000 0.000 0.211 289 A C 1.915 179.516 177.584 0.029 0.000 1.158 289 A CA 1.132 53.238 52.037 0.115 0.000 0.761 289 A CB -0.602 18.450 19.000 0.086 0.000 0.801 289 A HN 0.705 nan 8.150 nan 0.000 0.473 290 G N -1.269 107.539 108.800 0.013 0.000 2.160 290 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 290 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 290 G C 0.584 175.487 174.900 0.006 0.000 1.022 290 G CA 0.518 45.616 45.100 -0.004 0.000 0.741 290 G HN 0.475 nan 8.290 nan 0.000 0.508 291 L N -1.455 119.777 121.223 0.015 0.000 2.408 291 L HA 0.463 4.803 4.340 0.000 0.000 0.215 291 L C 1.779 178.645 176.870 -0.006 0.000 1.081 291 L CA 0.281 55.124 54.840 0.006 0.000 0.840 291 L CB -0.001 42.064 42.059 0.009 0.000 1.002 291 L HN 0.275 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.226 121.223 0.005 0.000 2.949 292 L HA 0.000 4.340 4.340 0.000 0.000 0.249 292 L CA 0.000 54.841 54.840 0.002 0.000 0.813 292 L CB 0.000 42.073 42.059 0.023 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502