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 3du0_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 XEATGNLTRV 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 0.000 175.903 176.300 -0.662 0.000 1.140 1 M CA 0.000 54.957 55.300 -0.571 0.000 0.988 1 M CB 0.000 32.438 32.600 -0.270 0.000 1.302 2 F N 3.791 123.691 119.950 -0.083 0.000 2.550 2 F HA 0.438 4.970 4.527 0.009 0.000 0.312 2 F C 0.855 176.613 175.800 -0.069 0.000 1.256 2 F CA -0.105 57.842 58.000 -0.089 0.000 1.182 2 F CB 0.584 39.513 39.000 -0.118 0.000 1.383 2 F HN 0.548 nan 8.300 nan 0.000 0.541 3 T N -2.600 111.976 114.554 0.037 0.000 2.864 3 T HA 0.882 5.238 4.350 0.010 0.000 0.289 3 T C 0.306 175.028 174.700 0.037 0.000 1.082 3 T CA -0.267 61.868 62.100 0.058 0.000 1.009 3 T CB 1.799 70.693 68.868 0.043 0.000 1.234 3 T HN 0.860 nan 8.240 nan 0.000 0.526 4 G N 0.850 109.684 108.800 0.057 0.000 2.553 4 G HA2 -0.061 3.905 3.960 0.010 0.000 0.242 4 G HA3 -0.061 3.905 3.960 0.010 0.000 0.242 4 G C 0.013 174.928 174.900 0.024 0.000 1.277 4 G CA -0.066 45.055 45.100 0.036 0.000 0.910 4 G HN 1.736 nan 8.290 nan 0.000 0.576 5 S N 0.098 115.804 115.700 0.010 0.000 2.411 5 S HA 0.631 5.107 4.470 0.010 0.000 0.294 5 S C 0.225 174.808 174.600 -0.028 0.000 1.115 5 S CA -0.572 57.629 58.200 0.002 0.000 1.071 5 S CB -0.435 62.774 63.200 0.016 0.000 0.967 5 S HN 0.637 nan 8.310 nan 0.000 0.488 6 I N 5.163 125.708 120.570 -0.041 0.000 2.362 6 I HA 0.356 4.532 4.170 0.010 0.000 0.289 6 I C -0.053 176.003 176.117 -0.102 0.000 0.994 6 I CA -0.892 60.365 61.300 -0.071 0.000 1.158 6 I CB 1.859 39.831 38.000 -0.046 0.000 1.315 6 I HN 0.313 nan 8.210 nan 0.000 0.451 7 V N 6.749 126.559 119.914 -0.174 0.000 2.498 7 V HA 0.504 4.630 4.120 0.010 0.000 0.279 7 V C 0.590 176.597 176.094 -0.146 0.000 1.048 7 V CA -0.316 61.868 62.300 -0.193 0.000 0.967 7 V CB 1.433 32.990 31.823 -0.444 0.000 0.988 7 V HN 0.832 nan 8.190 nan 0.000 0.473 8 A N 8.051 130.819 122.820 -0.087 0.000 2.666 8 A HA 0.429 4.755 4.320 0.010 0.000 0.312 8 A C 0.007 177.567 177.584 -0.040 0.000 1.471 8 A CA -0.209 51.788 52.037 -0.067 0.000 1.134 8 A CB -0.394 18.579 19.000 -0.045 0.000 1.129 8 A HN 0.903 nan 8.150 nan 0.000 0.539 9 I N 3.889 124.426 120.570 -0.054 0.000 2.474 9 I HA 0.224 4.400 4.170 0.010 0.000 0.287 9 I C 0.676 176.794 176.117 0.001 0.000 1.048 9 I CA -0.468 60.824 61.300 -0.013 0.000 1.383 9 I CB 1.312 39.300 38.000 -0.020 0.000 1.412 9 I HN 0.571 nan 8.210 nan 0.000 0.531 10 V N 3.914 123.842 119.914 0.024 0.000 2.999 10 V HA 0.107 4.233 4.120 0.010 0.000 0.307 10 V C 0.276 176.371 176.094 0.002 0.000 1.084 10 V CA -0.205 62.100 62.300 0.009 0.000 1.155 10 V CB 0.576 32.405 31.823 0.011 0.000 0.975 10 V HN 0.779 nan 8.190 nan 0.000 0.490 11 T N 6.576 121.124 114.554 -0.010 0.000 2.891 11 T HA 0.410 4.766 4.350 0.010 0.000 0.315 11 T C -2.463 172.234 174.700 -0.004 0.000 1.054 11 T CA -0.684 61.410 62.100 -0.010 0.000 0.958 11 T CB 0.609 69.464 68.868 -0.022 0.000 1.008 11 T HN 0.783 nan 8.240 nan 0.000 0.521 12 P HA 0.341 nan 4.420 nan 0.000 0.271 12 P C -0.549 176.749 177.300 -0.003 0.000 1.216 12 P CA -0.284 62.813 63.100 -0.006 0.000 0.771 12 P CB 0.558 32.252 31.700 -0.009 0.000 0.864 13 M N 1.805 121.403 119.600 -0.004 0.000 2.602 13 M HA 0.314 4.800 4.480 0.010 0.000 0.312 13 M C 0.292 176.591 176.300 -0.002 0.000 1.181 13 M CA -0.871 54.429 55.300 -0.000 0.000 0.910 13 M CB 1.724 34.326 32.600 0.003 0.000 1.723 13 M HN 0.336 nan 8.290 nan 0.000 0.459 14 D N 0.674 121.074 120.400 0.000 0.000 2.414 14 D HA 0.068 4.714 4.640 0.010 0.000 0.259 14 D C 0.450 176.751 176.300 0.002 0.000 1.269 14 D CA -0.199 53.800 54.000 -0.001 0.000 1.028 14 D CB 0.444 41.245 40.800 0.000 0.000 1.093 14 D HN 0.560 nan 8.370 nan 0.000 0.545 15 E N -0.696 119.505 120.200 0.002 0.000 2.219 15 E HA -0.176 4.180 4.350 0.010 0.000 0.198 15 E C 1.460 178.063 176.600 0.006 0.000 0.998 15 E CA 1.413 57.816 56.400 0.004 0.000 0.818 15 E CB -0.249 29.453 29.700 0.004 0.000 0.741 15 E HN 0.475 nan 8.360 nan 0.000 0.477 16 K N -0.859 119.544 120.400 0.005 0.000 2.487 16 K HA 0.151 4.477 4.320 0.010 0.000 0.192 16 K C 0.874 177.479 176.600 0.008 0.000 1.027 16 K CA 0.507 56.798 56.287 0.006 0.000 1.054 16 K CB 0.448 32.952 32.500 0.006 0.000 0.824 16 K HN 0.244 nan 8.250 nan 0.000 0.510 17 G N 1.923 110.728 108.800 0.008 0.000 2.136 17 G HA2 -0.197 3.769 3.960 0.010 0.000 0.242 17 G HA3 -0.197 3.769 3.960 0.010 0.000 0.242 17 G C -0.490 174.417 174.900 0.011 0.000 0.989 17 G CA -0.335 44.770 45.100 0.009 0.000 0.682 17 G HN 0.251 nan 8.290 nan 0.000 0.522 18 N N -0.502 118.205 118.700 0.011 0.000 2.370 18 N HA 0.478 5.224 4.740 0.010 0.000 0.303 18 N C 0.260 175.777 175.510 0.012 0.000 1.103 18 N CA -0.423 52.636 53.050 0.014 0.000 0.848 18 N CB 2.261 40.757 38.487 0.015 0.000 1.235 18 N HN 0.212 nan 8.380 nan 0.000 0.496 19 V N 1.116 121.040 119.914 0.016 0.000 2.644 19 V HA -0.101 4.025 4.120 0.010 0.000 0.305 19 V C 0.168 176.269 176.094 0.011 0.000 1.053 19 V CA -0.039 62.270 62.300 0.014 0.000 1.186 19 V CB -0.068 31.767 31.823 0.020 0.000 0.895 19 V HN 0.812 nan 8.190 nan 0.000 0.490 20 C N 8.081 127.385 119.300 0.006 0.000 2.223 20 C HA 0.426 4.892 4.460 0.010 0.000 0.324 20 C C 1.603 176.595 174.990 0.004 0.000 1.196 20 C CA -0.585 58.434 59.018 0.002 0.000 1.628 20 C CB -0.138 27.600 27.740 -0.005 0.000 2.229 20 C HN 1.115 nan 8.230 nan 0.000 0.486 21 R N 3.908 124.412 120.500 0.006 0.000 2.092 21 R HA -0.066 4.280 4.340 0.010 0.000 0.231 21 R C 2.075 178.378 176.300 0.005 0.000 1.119 21 R CA 1.791 57.897 56.100 0.009 0.000 0.970 21 R CB -0.163 30.144 30.300 0.012 0.000 0.864 21 R HN 0.881 nan 8.270 nan 0.000 0.440 22 A N 0.141 122.961 122.820 -0.000 0.000 1.908 22 A HA -0.135 4.191 4.320 0.010 0.000 0.218 22 A C 2.173 179.751 177.584 -0.010 0.000 1.181 22 A CA 1.954 53.988 52.037 -0.005 0.000 0.627 22 A CB -0.425 18.569 19.000 -0.010 0.000 0.818 22 A HN 0.405 nan 8.150 nan 0.000 0.445 23 S N -0.761 114.931 115.700 -0.013 0.000 2.406 23 S HA -0.049 4.427 4.470 0.010 0.000 0.228 23 S C 1.795 176.391 174.600 -0.007 0.000 1.020 23 S CA 1.081 59.269 58.200 -0.021 0.000 0.965 23 S CB -0.303 62.881 63.200 -0.028 0.000 0.798 23 S HN 0.440 nan 8.310 nan 0.000 0.488 24 L N 2.541 123.767 121.223 0.006 0.000 2.017 24 L HA -0.001 4.345 4.340 0.010 0.000 0.208 24 L C 2.214 179.103 176.870 0.031 0.000 1.073 24 L CA 1.868 56.722 54.840 0.022 0.000 0.745 24 L CB -0.716 41.356 42.059 0.021 0.000 0.894 24 L HN 0.166 nan 8.230 nan 0.000 0.432 25 K N -0.314 120.099 120.400 0.021 0.000 2.044 25 K HA -0.310 4.016 4.320 0.010 0.000 0.210 25 K C 2.319 178.935 176.600 0.026 0.000 1.049 25 K CA 2.202 58.503 56.287 0.023 0.000 0.927 25 K CB -0.205 32.303 32.500 0.014 0.000 0.713 25 K HN 0.309 nan 8.250 nan 0.000 0.443 26 K N 0.645 121.051 120.400 0.011 0.000 2.026 26 K HA -0.114 4.212 4.320 0.010 0.000 0.208 26 K C 2.150 178.762 176.600 0.019 0.000 1.048 26 K CA 1.395 57.682 56.287 0.000 0.000 0.929 26 K CB -0.109 32.372 32.500 -0.033 0.000 0.713 26 K HN 0.168 nan 8.250 nan 0.000 0.439 27 L N 0.698 121.938 121.223 0.028 0.000 2.017 27 L HA -0.189 4.157 4.340 0.010 0.000 0.208 27 L C 2.426 179.402 176.870 0.177 0.000 1.073 27 L CA 1.315 56.207 54.840 0.087 0.000 0.745 27 L CB -0.463 41.663 42.059 0.111 0.000 0.894 27 L HN 0.235 nan 8.230 nan 0.000 0.432 28 I N -0.205 120.457 120.570 0.153 0.000 2.208 28 I HA -0.311 3.865 4.170 0.010 0.000 0.245 28 I C 2.113 178.294 176.117 0.107 0.000 1.097 28 I CA 1.217 62.608 61.300 0.152 0.000 1.363 28 I CB -0.452 37.601 38.000 0.089 0.000 1.051 28 I HN 0.279 nan 8.210 nan 0.000 0.413 29 D N 0.113 120.558 120.400 0.075 0.000 2.117 29 D HA -0.232 4.414 4.640 0.010 0.000 0.197 29 D C 1.945 178.277 176.300 0.053 0.000 0.987 29 D CA 1.265 55.296 54.000 0.052 0.000 0.829 29 D CB -0.416 40.408 40.800 0.039 0.000 0.961 29 D HN 0.369 nan 8.370 nan 0.000 0.460 30 Y N 1.262 121.501 120.300 -0.102 0.000 2.193 30 Y HA -0.277 4.279 4.550 0.011 0.000 0.285 30 Y C 2.250 178.013 175.900 -0.227 0.000 1.166 30 Y CA 1.799 59.786 58.100 -0.187 0.000 1.181 30 Y CB -0.305 37.987 38.460 -0.279 0.000 0.976 30 Y HN 0.150 nan 8.280 nan 0.000 0.520 31 H N -1.399 117.596 119.070 -0.125 0.000 2.436 31 H HA -0.038 4.524 4.556 0.010 0.000 0.294 31 H C 2.542 177.780 175.328 -0.150 0.000 1.048 31 H CA 1.485 57.400 56.048 -0.222 0.000 1.353 31 H CB -0.445 29.264 29.762 -0.088 0.000 1.414 31 H HN 0.332 nan 8.280 nan 0.000 0.536 32 V N 1.206 121.130 119.914 0.016 0.000 2.295 32 V HA -0.236 3.890 4.120 0.010 0.000 0.246 32 V C 2.773 178.842 176.094 -0.042 0.000 1.049 32 V CA 1.647 63.943 62.300 -0.007 0.000 1.024 32 V CB -0.959 30.868 31.823 0.007 0.000 0.648 32 V HN 0.445 nan 8.190 nan 0.000 0.447 33 A N -1.108 121.675 122.820 -0.062 0.000 1.972 33 A HA -0.172 4.154 4.320 0.010 0.000 0.219 33 A C 2.404 179.924 177.584 -0.107 0.000 1.169 33 A CA 2.140 54.137 52.037 -0.067 0.000 0.635 33 A CB -0.432 18.543 19.000 -0.042 0.000 0.810 33 A HN 0.489 nan 8.150 nan 0.000 0.446 34 S N -2.356 113.228 115.700 -0.194 0.000 2.503 34 S HA 0.354 4.830 4.470 0.010 0.000 0.217 34 S C 1.375 175.900 174.600 -0.125 0.000 0.999 34 S CA 0.893 58.954 58.200 -0.232 0.000 0.914 34 S CB 0.241 63.128 63.200 -0.521 0.000 0.782 34 S HN 1.587 nan 8.310 nan 0.000 0.520 35 G N 1.491 110.239 108.800 -0.085 0.000 2.141 35 G HA2 -0.222 3.744 3.960 0.010 0.000 0.231 35 G HA3 -0.222 3.744 3.960 0.010 0.000 0.231 35 G C 0.130 175.009 174.900 -0.035 0.000 0.984 35 G CA 0.096 45.167 45.100 -0.050 0.000 0.660 35 G HN 0.432 nan 8.290 nan 0.000 0.525 36 T N 1.345 115.883 114.554 -0.026 0.000 2.908 36 T HA 0.346 4.702 4.350 0.010 0.000 0.301 36 T C 1.669 176.347 174.700 -0.037 0.000 1.019 36 T CA 0.788 62.880 62.100 -0.014 0.000 1.152 36 T CB 1.356 70.249 68.868 0.041 0.000 0.966 36 T HN 0.233 nan 8.240 nan 0.000 0.540 37 S N 1.698 117.370 115.700 -0.046 0.000 2.371 37 S HA 0.307 4.783 4.470 0.010 0.000 0.224 37 S C 0.912 175.470 174.600 -0.070 0.000 1.029 37 S CA 0.644 58.812 58.200 -0.054 0.000 0.978 37 S CB 0.056 63.229 63.200 -0.046 0.000 0.833 37 S HN 0.962 nan 8.310 nan 0.000 0.466 38 A N -0.111 122.665 122.820 -0.073 0.000 2.599 38 A HA 0.732 5.058 4.320 0.010 0.000 0.290 38 A C -1.699 175.826 177.584 -0.098 0.000 1.101 38 A CA -0.716 51.278 52.037 -0.072 0.000 0.674 38 A CB 0.774 19.747 19.000 -0.046 0.000 1.277 38 A HN 0.197 nan 8.150 nan 0.000 0.419 39 I N 0.797 121.313 120.570 -0.089 0.000 2.404 39 I HA 0.429 4.605 4.170 0.010 0.000 0.293 39 I C -0.707 175.358 176.117 -0.086 0.000 0.992 39 I CA -0.976 60.253 61.300 -0.119 0.000 1.149 39 I CB 1.981 39.919 38.000 -0.103 0.000 1.315 39 I HN 0.313 nan 8.210 nan 0.000 0.446 40 V N 5.205 125.059 119.914 -0.099 0.000 2.364 40 V HA 0.193 4.319 4.120 0.010 0.000 0.272 40 V C 0.274 176.313 176.094 -0.091 0.000 1.036 40 V CA -0.121 62.124 62.300 -0.091 0.000 0.880 40 V CB 1.375 33.136 31.823 -0.105 0.000 0.991 40 V HN 0.755 nan 8.190 nan 0.000 0.460 41 S N 4.017 119.659 115.700 -0.098 0.000 2.457 41 S HA 0.451 4.927 4.470 0.010 0.000 0.289 41 S C 0.178 174.700 174.600 -0.129 0.000 1.163 41 S CA -0.425 57.713 58.200 -0.104 0.000 1.078 41 S CB 0.809 63.942 63.200 -0.111 0.000 0.987 41 S HN 1.080 nan 8.310 nan 0.000 0.482 42 V N 3.792 123.617 119.914 -0.149 0.000 5.820 42 V HA -0.203 3.923 4.120 0.010 0.000 0.300 42 V C 1.113 177.128 176.094 -0.131 0.000 0.585 42 V CA 0.923 63.078 62.300 -0.241 0.000 0.629 42 V CB -2.699 28.743 31.823 -0.635 0.000 0.291 42 V HN 0.951 nan 8.190 nan 0.000 0.887 43 G N 0.684 109.454 108.800 -0.050 0.000 2.504 43 G HA2 0.393 4.359 3.960 0.010 0.000 0.257 43 G HA3 0.393 4.359 3.960 0.010 0.000 0.257 43 G C 1.019 175.955 174.900 0.060 0.000 1.451 43 G CA 0.464 45.583 45.100 0.032 0.000 1.059 43 G HN 0.457 nan 8.290 nan 0.000 0.550 44 T N 0.186 114.823 114.554 0.137 0.000 2.684 44 T HA -0.146 4.210 4.350 0.010 0.000 0.267 44 T C 2.555 177.292 174.700 0.061 0.000 1.036 44 T CA 2.084 64.258 62.100 0.124 0.000 1.148 44 T CB -0.576 68.418 68.868 0.211 0.000 0.863 44 T HN 0.405 nan 8.240 nan 0.000 0.436 45 T N 0.946 115.531 114.554 0.052 0.000 2.962 45 T HA 0.044 4.400 4.350 0.010 0.000 0.270 45 T C 1.930 176.627 174.700 -0.004 0.000 1.088 45 T CA 1.054 63.166 62.100 0.020 0.000 1.127 45 T CB -0.387 68.494 68.868 0.021 0.000 0.883 45 T HN 0.516 nan 8.240 nan 0.000 0.493 46 G N 0.530 109.321 108.800 -0.015 0.000 3.233 46 G HA2 0.211 4.177 3.960 0.010 0.000 0.227 46 G HA3 0.211 4.177 3.960 0.010 0.000 0.227 46 G C 0.073 174.944 174.900 -0.048 0.000 1.175 46 G CA -0.332 44.745 45.100 -0.039 0.000 0.781 46 G HN 0.538 nan 8.290 nan 0.000 0.542 47 E N -0.144 120.040 120.200 -0.026 0.000 2.416 47 E HA -0.268 4.088 4.350 0.010 0.000 0.249 47 E C 1.826 178.410 176.600 -0.027 0.000 1.124 47 E CA 0.253 56.640 56.400 -0.020 0.000 0.732 47 E CB -1.539 28.152 29.700 -0.014 0.000 1.286 47 E HN 0.623 nan 8.360 nan 0.000 0.394 48 S N -0.932 114.748 115.700 -0.033 0.000 2.402 48 S HA -0.245 4.231 4.470 0.010 0.000 0.233 48 S C 2.092 176.726 174.600 0.056 0.000 1.030 48 S CA 1.061 59.259 58.200 -0.002 0.000 1.003 48 S CB -0.087 63.149 63.200 0.059 0.000 0.813 48 S HN 0.540 nan 8.310 nan 0.000 0.477 49 A N 1.798 124.621 122.820 0.005 0.000 1.969 49 A HA 0.020 4.346 4.320 0.010 0.000 0.218 49 A C 2.373 179.958 177.584 0.002 0.000 1.169 49 A CA 1.756 53.778 52.037 -0.025 0.000 0.635 49 A CB -1.037 17.922 19.000 -0.069 0.000 0.810 49 A HN 0.795 nan 8.150 nan 0.000 0.445 50 T N -2.960 111.600 114.554 0.011 0.000 3.054 50 T HA 0.550 4.906 4.350 0.010 0.000 0.255 50 T C 0.173 174.892 174.700 0.032 0.000 1.035 50 T CA -0.328 61.780 62.100 0.014 0.000 0.941 50 T CB -0.301 68.570 68.868 0.004 0.000 1.026 50 T HN 0.139 nan 8.240 nan 0.000 0.533 51 L N 3.410 124.669 121.223 0.059 0.000 2.309 51 L HA 0.516 4.862 4.340 0.010 0.000 0.282 51 L C 0.269 177.224 176.870 0.141 0.000 1.036 51 L CA -1.201 53.694 54.840 0.091 0.000 0.806 51 L CB 1.028 43.142 42.059 0.092 0.000 1.220 51 L HN 0.235 nan 8.230 nan 0.000 0.429 52 N N 0.160 118.927 118.700 0.112 0.000 2.354 52 N HA -0.005 4.741 4.740 0.010 0.000 0.246 52 N C 0.691 176.339 175.510 0.231 0.000 1.285 52 N CA -0.012 53.098 53.050 0.101 0.000 0.925 52 N CB 0.257 38.765 38.487 0.035 0.000 1.174 52 N HN 0.517 nan 8.380 nan 0.000 0.478 53 H N -1.686 117.429 119.070 0.075 0.000 2.423 53 H HA -0.076 4.486 4.556 0.010 0.000 0.297 53 H C 0.426 175.784 175.328 0.049 0.000 1.075 53 H CA 0.867 56.939 56.048 0.041 0.000 1.342 53 H CB 0.300 30.039 29.762 -0.038 0.000 1.395 53 H HN 0.586 nan 8.280 nan 0.000 0.530 54 D N 0.767 121.267 120.400 0.166 0.000 2.084 54 D HA -0.121 4.525 4.640 0.010 0.000 0.196 54 D C 1.946 178.326 176.300 0.133 0.000 0.985 54 D CA 0.997 55.060 54.000 0.106 0.000 0.826 54 D CB -0.159 40.680 40.800 0.066 0.000 0.978 54 D HN 0.514 nan 8.370 nan 0.000 0.456 55 E N -0.173 120.111 120.200 0.141 0.000 2.058 55 E HA -0.215 4.141 4.350 0.010 0.000 0.194 55 E C 2.021 178.740 176.600 0.198 0.000 0.997 55 E CA 0.936 57.419 56.400 0.137 0.000 0.801 55 E CB -0.246 29.518 29.700 0.107 0.000 0.746 55 E HN 0.501 nan 8.360 nan 0.000 0.450 56 H N 0.257 119.408 119.070 0.135 0.000 2.265 56 H HA -0.203 4.359 4.556 0.010 0.000 0.295 56 H C 2.117 177.574 175.328 0.215 0.000 1.084 56 H CA 1.710 57.858 56.048 0.166 0.000 1.261 56 H CB -0.019 29.869 29.762 0.209 0.000 1.360 56 H HN 0.198 nan 8.280 nan 0.000 0.487 57 A N 0.594 123.685 122.820 0.450 0.000 1.908 57 A HA -0.235 4.091 4.320 0.010 0.000 0.218 57 A C 2.055 179.820 177.584 0.301 0.000 1.181 57 A CA 2.043 54.328 52.037 0.412 0.000 0.627 57 A CB -0.572 18.482 19.000 0.090 0.000 0.818 57 A HN 0.587 nan 8.150 nan 0.000 0.445 58 D N -0.443 120.073 120.400 0.194 0.000 2.123 58 D HA -0.110 4.536 4.640 0.010 0.000 0.196 58 D C 1.992 178.365 176.300 0.120 0.000 0.992 58 D CA 1.420 55.499 54.000 0.132 0.000 0.833 58 D CB -0.375 40.482 40.800 0.096 0.000 0.954 58 D HN 0.227 nan 8.370 nan 0.000 0.455 59 V N 0.202 120.189 119.914 0.121 0.000 2.358 59 V HA -0.178 3.948 4.120 0.010 0.000 0.246 59 V C 2.550 178.683 176.094 0.064 0.000 1.047 59 V CA 0.907 63.249 62.300 0.071 0.000 1.035 59 V CB -0.333 31.509 31.823 0.031 0.000 0.658 59 V HN 0.070 nan 8.190 nan 0.000 0.452 60 V N -0.559 119.421 119.914 0.109 0.000 2.295 60 V HA -0.281 3.845 4.120 0.010 0.000 0.246 60 V C 2.534 178.670 176.094 0.069 0.000 1.049 60 V CA 1.915 64.240 62.300 0.041 0.000 1.024 60 V CB -0.603 31.183 31.823 -0.062 0.000 0.648 60 V HN 0.394 nan 8.190 nan 0.000 0.447 61 M N -1.007 118.683 119.600 0.150 0.000 2.117 61 M HA -0.183 4.303 4.480 0.010 0.000 0.262 61 M C 2.159 178.503 176.300 0.073 0.000 1.065 61 M CA 1.828 57.201 55.300 0.122 0.000 1.114 61 M CB -1.246 31.436 32.600 0.136 0.000 1.361 61 M HN 0.383 nan 8.290 nan 0.000 0.408 62 M N -0.436 119.204 119.600 0.066 0.000 2.159 62 M HA -0.189 4.297 4.480 0.010 0.000 0.263 62 M C 1.772 178.092 176.300 0.034 0.000 1.063 62 M CA 1.640 56.967 55.300 0.046 0.000 1.110 62 M CB -0.193 32.433 32.600 0.044 0.000 1.374 62 M HN 0.229 nan 8.290 nan 0.000 0.411 63 T N 1.363 115.934 114.554 0.028 0.000 2.777 63 T HA -0.136 4.220 4.350 0.010 0.000 0.266 63 T C 1.634 176.342 174.700 0.013 0.000 1.040 63 T CA 1.252 63.361 62.100 0.016 0.000 1.141 63 T CB -0.322 68.545 68.868 -0.003 0.000 0.868 63 T HN 0.252 nan 8.240 nan 0.000 0.444 64 L N 1.754 122.985 121.223 0.014 0.000 1.989 64 L HA -0.097 4.249 4.340 0.010 0.000 0.211 64 L C 2.219 179.100 176.870 0.019 0.000 1.071 64 L CA 1.917 56.766 54.840 0.014 0.000 0.749 64 L CB -1.133 40.941 42.059 0.026 0.000 0.890 64 L HN 0.242 nan 8.230 nan 0.000 0.431 65 D N -1.127 119.289 120.400 0.027 0.000 2.106 65 D HA -0.248 4.398 4.640 0.010 0.000 0.191 65 D C 2.264 178.576 176.300 0.020 0.000 0.997 65 D CA 1.770 55.785 54.000 0.025 0.000 0.834 65 D CB -0.144 40.673 40.800 0.028 0.000 0.956 65 D HN 0.362 nan 8.370 nan 0.000 0.448 66 L N -0.075 121.161 121.223 0.021 0.000 2.093 66 L HA -0.052 4.294 4.340 0.010 0.000 0.208 66 L C 2.579 179.461 176.870 0.020 0.000 1.085 66 L CA 0.979 55.831 54.840 0.021 0.000 0.755 66 L CB -0.457 41.617 42.059 0.025 0.000 0.904 66 L HN 0.106 nan 8.230 nan 0.000 0.435 67 A N -0.802 122.029 122.820 0.019 0.000 1.978 67 A HA -0.268 4.058 4.320 0.010 0.000 0.220 67 A C 1.186 178.775 177.584 0.009 0.000 1.170 67 A CA 1.365 53.411 52.037 0.015 0.000 0.636 67 A CB -0.453 18.552 19.000 0.008 0.000 0.810 67 A HN 0.547 nan 8.150 nan 0.000 0.448 68 D N -2.938 117.468 120.400 0.009 0.000 2.708 68 D HA -0.143 4.503 4.640 0.010 0.000 0.236 68 D C 0.975 177.276 176.300 0.002 0.000 1.146 68 D CA 1.866 55.870 54.000 0.007 0.000 0.662 68 D CB -1.588 39.217 40.800 0.008 0.000 1.059 68 D HN 1.436 nan 8.370 nan 0.000 0.428 69 G N -0.331 108.468 108.800 -0.001 0.000 2.189 69 G HA2 -0.447 3.519 3.960 0.010 0.000 0.267 69 G HA3 -0.447 3.519 3.960 0.010 0.000 0.267 69 G C 1.205 176.097 174.900 -0.012 0.000 0.975 69 G CA 0.751 45.847 45.100 -0.007 0.000 0.644 69 G HN 0.584 nan 8.290 nan 0.000 0.537 70 R N -0.538 119.957 120.500 -0.009 0.000 2.240 70 R HA 0.521 4.867 4.340 0.010 0.000 0.203 70 R C 0.997 177.286 176.300 -0.018 0.000 1.011 70 R CA 1.132 57.226 56.100 -0.011 0.000 1.007 70 R CB 0.551 30.849 30.300 -0.004 0.000 0.911 70 R HN 0.594 nan 8.270 nan 0.000 0.468 71 I N 0.575 121.133 120.570 -0.020 0.000 2.731 71 I HA 0.283 4.459 4.170 0.010 0.000 0.289 71 I C -2.901 173.194 176.117 -0.037 0.000 1.399 71 I CA -2.626 58.657 61.300 -0.030 0.000 1.048 71 I CB 2.464 40.455 38.000 -0.015 0.000 1.345 71 I HN -0.178 nan 8.210 nan 0.000 0.425 72 P HA 0.301 nan 4.420 nan 0.000 0.275 72 P C -1.320 175.957 177.300 -0.038 0.000 1.228 72 P CA -0.296 62.770 63.100 -0.056 0.000 0.786 72 P CB 1.071 32.709 31.700 -0.104 0.000 0.927 73 V N 4.091 123.991 119.914 -0.023 0.000 2.487 73 V HA 0.362 4.488 4.120 0.010 0.000 0.298 73 V C 0.125 176.206 176.094 -0.020 0.000 1.028 73 V CA -0.463 61.819 62.300 -0.031 0.000 0.860 73 V CB 1.410 33.209 31.823 -0.040 0.000 0.991 73 V HN 0.389 nan 8.190 nan 0.000 0.427 74 I N 4.139 124.694 120.570 -0.024 0.000 2.336 74 I HA 0.627 4.803 4.170 0.010 0.000 0.292 74 I C 0.617 176.666 176.117 -0.113 0.000 0.991 74 I CA -0.273 61.009 61.300 -0.031 0.000 1.227 74 I CB 1.702 39.704 38.000 0.004 0.000 1.366 74 I HN 0.677 nan 8.210 nan 0.000 0.466 75 A N 5.077 127.786 122.820 -0.186 0.000 2.320 75 A HA 0.622 4.948 4.320 0.010 0.000 0.287 75 A C 0.560 178.073 177.584 -0.119 0.000 1.181 75 A CA -0.403 51.452 52.037 -0.303 0.000 0.831 75 A CB 0.237 18.775 19.000 -0.770 0.000 1.102 75 A HN 0.844 nan 8.150 nan 0.000 0.513 76 G N 1.213 110.005 108.800 -0.013 0.000 2.365 76 G HA2 0.404 4.370 3.960 0.010 0.000 0.249 76 G HA3 0.404 4.370 3.960 0.010 0.000 0.249 76 G C 0.660 175.709 174.900 0.248 0.000 1.288 76 G CA 0.583 45.759 45.100 0.127 0.000 0.887 76 G HN 1.282 nan 8.290 nan 0.000 0.524 77 T N -0.455 114.226 114.554 0.211 0.000 3.332 77 T HA 0.355 4.711 4.350 0.010 0.000 0.304 77 T C 0.981 175.796 174.700 0.192 0.000 0.971 77 T CA 0.231 62.437 62.100 0.177 0.000 0.954 77 T CB 0.328 69.289 68.868 0.155 0.000 1.175 77 T HN 0.777 nan 8.240 nan 0.000 0.519 78 G N 0.916 109.881 108.800 0.275 0.000 2.432 78 G HA2 0.558 4.524 3.960 0.010 0.000 0.239 78 G HA3 0.558 4.524 3.960 0.010 0.000 0.239 78 G C -0.236 174.870 174.900 0.344 0.000 1.291 78 G CA 0.017 45.315 45.100 0.330 0.000 0.863 78 G HN 0.949 nan 8.290 nan 0.000 0.560 79 A N 1.957 124.974 122.820 0.329 0.000 2.589 79 A HA 0.574 4.900 4.320 0.010 0.000 0.296 79 A C 0.465 178.052 177.584 0.006 0.000 1.062 79 A CA -0.536 51.672 52.037 0.286 0.000 0.686 79 A CB 1.279 20.425 19.000 0.243 0.000 1.282 79 A HN 0.758 nan 8.150 nan 0.000 0.404 80 N N 0.601 119.092 118.700 -0.348 0.000 2.336 80 N HA 0.271 5.017 4.740 0.010 0.000 0.189 80 N C 0.254 175.585 175.510 -0.298 0.000 1.113 80 N CA 0.772 53.441 53.050 -0.634 0.000 0.858 80 N CB 0.381 38.158 38.487 -1.183 0.000 0.970 80 N HN 0.918 nan 8.380 nan 0.000 0.471 81 A N -0.192 122.567 122.820 -0.103 0.000 2.303 81 A HA 0.539 4.865 4.320 0.010 0.000 0.320 81 A C 0.931 178.557 177.584 0.070 0.000 1.192 81 A CA -0.573 51.449 52.037 -0.026 0.000 0.821 81 A CB 0.791 19.777 19.000 -0.022 0.000 1.188 81 A HN 0.127 nan 8.150 nan 0.000 0.492 82 T N 2.147 116.758 114.554 0.094 0.000 2.759 82 T HA -0.154 4.202 4.350 0.010 0.000 0.269 82 T C 2.215 176.859 174.700 -0.094 0.000 1.042 82 T CA 2.169 64.282 62.100 0.021 0.000 1.140 82 T CB -0.178 68.695 68.868 0.008 0.000 0.864 82 T HN 0.895 nan 8.240 nan 0.000 0.455 83 A N 1.579 124.361 122.820 -0.063 0.000 1.933 83 A HA -0.121 4.205 4.320 0.010 0.000 0.218 83 A C 2.325 179.875 177.584 -0.058 0.000 1.175 83 A CA 1.232 53.219 52.037 -0.083 0.000 0.628 83 A CB -0.303 18.666 19.000 -0.052 0.000 0.814 83 A HN 0.305 nan 8.150 nan 0.000 0.444 84 E N -0.140 120.060 120.200 -0.000 0.000 2.152 84 E HA -0.021 4.335 4.350 0.010 0.000 0.192 84 E C 2.327 178.953 176.600 0.044 0.000 0.983 84 E CA 1.060 57.502 56.400 0.070 0.000 0.818 84 E CB -0.594 29.193 29.700 0.145 0.000 0.758 84 E HN 0.564 nan 8.360 nan 0.000 0.467 85 A N 1.259 124.087 122.820 0.013 0.000 1.902 85 A HA -0.153 4.173 4.320 0.010 0.000 0.217 85 A C 2.328 179.856 177.584 -0.094 0.000 1.181 85 A CA 1.137 53.159 52.037 -0.026 0.000 0.623 85 A CB -0.656 18.301 19.000 -0.071 0.000 0.818 85 A HN 0.173 nan 8.150 nan 0.000 0.443 86 I N -0.429 120.047 120.570 -0.156 0.000 2.226 86 I HA -0.220 3.956 4.170 0.010 0.000 0.245 86 I C 2.896 178.931 176.117 -0.136 0.000 1.100 86 I CA 1.594 62.775 61.300 -0.198 0.000 1.374 86 I CB -0.144 37.619 38.000 -0.394 0.000 1.057 86 I HN 0.470 nan 8.210 nan 0.000 0.413 87 S N 0.874 116.504 115.700 -0.117 0.000 2.387 87 S HA -0.153 4.323 4.470 0.010 0.000 0.226 87 S C 2.055 176.557 174.600 -0.163 0.000 1.026 87 S CA 0.909 59.048 58.200 -0.101 0.000 0.972 87 S CB -0.318 62.852 63.200 -0.050 0.000 0.814 87 S HN 0.321 nan 8.310 nan 0.000 0.477 88 L N 1.917 123.010 121.223 -0.218 0.000 2.083 88 L HA 0.013 4.359 4.340 0.010 0.000 0.209 88 L C 2.419 179.127 176.870 -0.268 0.000 1.083 88 L CA 2.307 56.918 54.840 -0.381 0.000 0.752 88 L CB -1.377 40.356 42.059 -0.543 0.000 0.899 88 L HN 0.316 nan 8.230 nan 0.000 0.433 89 T N -0.879 113.619 114.554 -0.093 0.000 2.821 89 T HA -0.194 4.162 4.350 0.010 0.000 0.267 89 T C 1.794 176.485 174.700 -0.015 0.000 1.046 89 T CA 1.545 63.668 62.100 0.039 0.000 1.139 89 T CB -0.158 68.733 68.868 0.037 0.000 0.871 89 T HN 0.478 nan 8.240 nan 0.000 0.454 90 Q N 0.535 120.285 119.800 -0.084 0.000 2.170 90 Q HA -0.024 4.322 4.340 0.010 0.000 0.203 90 Q C 2.512 178.415 176.000 -0.162 0.000 0.976 90 Q CA 0.945 56.701 55.803 -0.078 0.000 0.858 90 Q CB -0.158 28.545 28.738 -0.057 0.000 0.907 90 Q HN 0.467 nan 8.270 nan 0.000 0.433 91 R N -0.329 119.956 120.500 -0.359 0.000 2.127 91 R HA -0.134 4.212 4.340 0.010 0.000 0.238 91 R C 1.169 177.198 176.300 -0.452 0.000 1.134 91 R CA 1.168 56.950 56.100 -0.530 0.000 0.975 91 R CB -0.067 29.680 30.300 -0.922 0.000 0.865 91 R HN 0.230 nan 8.270 nan 0.000 0.447 92 F N 0.193 120.132 119.950 -0.019 0.000 2.695 92 F HA 0.178 4.711 4.527 0.011 0.000 0.303 92 F C 0.345 176.149 175.800 0.006 0.000 1.091 92 F CA -0.866 57.133 58.000 -0.002 0.000 1.300 92 F CB -0.294 38.706 39.000 0.000 0.000 1.071 92 F HN -0.221 nan 8.300 nan 0.000 0.578 93 N N 1.715 120.478 118.700 0.105 0.000 2.454 93 N HA -0.045 4.701 4.740 0.010 0.000 0.260 93 N C 0.091 175.638 175.510 0.063 0.000 1.218 93 N CA 0.700 53.795 53.050 0.075 0.000 0.904 93 N CB -0.047 38.464 38.487 0.040 0.000 1.065 93 N HN 0.143 nan 8.380 nan 0.000 0.462 94 D N -0.487 119.950 120.400 0.061 0.000 2.723 94 D HA -0.159 4.487 4.640 0.010 0.000 0.236 94 D C 0.290 176.625 176.300 0.058 0.000 1.138 94 D CA 1.108 55.137 54.000 0.049 0.000 0.676 94 D CB -1.236 39.583 40.800 0.032 0.000 1.069 94 D HN 0.617 nan 8.370 nan 0.000 0.430 95 S N -2.012 113.738 115.700 0.082 0.000 2.549 95 S HA 0.422 4.898 4.470 0.010 0.000 0.225 95 S C 1.660 176.305 174.600 0.075 0.000 1.039 95 S CA 1.117 59.374 58.200 0.096 0.000 0.942 95 S CB 1.574 64.877 63.200 0.171 0.000 0.881 95 S HN 0.894 nan 8.310 nan 0.000 0.503 96 G N 2.147 110.984 108.800 0.062 0.000 2.195 96 G HA2 -0.209 3.757 3.960 0.010 0.000 0.224 96 G HA3 -0.209 3.757 3.960 0.010 0.000 0.224 96 G C 0.146 175.066 174.900 0.034 0.000 0.990 96 G CA -0.144 44.981 45.100 0.041 0.000 0.639 96 G HN 1.138 nan 8.290 nan 0.000 0.514 97 I N 0.104 120.698 120.570 0.041 0.000 2.836 97 I HA 0.514 4.690 4.170 0.010 0.000 0.285 97 I C 1.741 177.884 176.117 0.044 0.000 1.174 97 I CA -0.149 61.160 61.300 0.015 0.000 1.405 97 I CB 1.228 39.203 38.000 -0.041 0.000 1.385 97 I HN 0.373 nan 8.210 nan 0.000 0.594 98 V N 1.989 121.940 119.914 0.063 0.000 3.471 98 V HA 0.629 4.755 4.120 0.010 0.000 0.258 98 V C 0.803 177.039 176.094 0.237 0.000 1.192 98 V CA 0.757 63.129 62.300 0.120 0.000 1.116 98 V CB -0.885 30.978 31.823 0.067 0.000 0.792 98 V HN 1.169 nan 8.190 nan 0.000 0.459 99 G N -1.685 107.209 108.800 0.157 0.000 2.495 99 G HA2 0.479 4.445 3.960 0.010 0.000 0.294 99 G HA3 0.479 4.445 3.960 0.010 0.000 0.294 99 G C -1.717 173.159 174.900 -0.040 0.000 1.397 99 G CA 0.009 45.133 45.100 0.041 0.000 0.790 99 G HN 0.241 nan 8.290 nan 0.000 0.486 100 C N -0.438 118.807 119.300 -0.091 0.000 2.507 100 C HA 0.747 5.213 4.460 0.010 0.000 0.319 100 C C -0.271 174.667 174.990 -0.087 0.000 1.208 100 C CA -0.593 58.389 59.018 -0.058 0.000 1.619 100 C CB 0.794 28.538 27.740 0.008 0.000 2.230 100 C HN 0.764 nan 8.230 nan 0.000 0.492 101 L N 2.856 124.055 121.223 -0.041 0.000 2.276 101 L HA 0.608 4.954 4.340 0.010 0.000 0.286 101 L C 0.123 177.071 176.870 0.130 0.000 1.024 101 L CA 0.621 55.452 54.840 -0.016 0.000 0.826 101 L CB 1.057 43.076 42.059 -0.066 0.000 1.211 101 L HN 0.794 nan 8.230 nan 0.000 0.422 102 T N 4.862 119.525 114.554 0.180 0.000 2.833 102 T HA 0.420 4.776 4.350 0.010 0.000 0.297 102 T C -0.801 174.186 174.700 0.478 0.000 1.015 102 T CA -0.358 61.940 62.100 0.331 0.000 0.963 102 T CB 0.794 69.868 68.868 0.344 0.000 0.955 102 T HN 0.455 nan 8.240 nan 0.000 0.449 103 V N 6.219 126.406 119.914 0.454 0.000 2.834 103 V HA 0.523 4.649 4.120 0.010 0.000 0.301 103 V C 0.950 177.286 176.094 0.404 0.000 1.066 103 V CA -0.168 62.327 62.300 0.325 0.000 1.052 103 V CB 1.304 33.160 31.823 0.055 0.000 1.021 103 V HN 1.117 nan 8.190 nan 0.000 0.480 104 T N 5.397 120.152 114.554 0.334 0.000 2.905 104 T HA 0.142 4.498 4.350 0.010 0.000 0.299 104 T C -2.466 172.206 174.700 -0.046 0.000 1.024 104 T CA -0.808 61.395 62.100 0.173 0.000 1.151 104 T CB 0.293 69.242 68.868 0.136 0.000 0.987 104 T HN 0.631 nan 8.240 nan 0.000 0.535 105 P HA 0.035 nan 4.420 nan 0.000 0.261 105 P C -0.651 176.474 177.300 -0.291 0.000 1.165 105 P CA 0.238 63.039 63.100 -0.497 0.000 0.759 105 P CB -0.116 31.199 31.700 -0.642 0.000 0.772 106 Y N 2.002 122.279 120.300 -0.039 0.000 2.419 106 Y HA 0.461 5.017 4.550 0.010 0.000 0.328 106 Y C 1.374 177.344 175.900 0.117 0.000 1.162 106 Y CA -1.231 56.881 58.100 0.020 0.000 1.174 106 Y CB 0.370 38.852 38.460 0.037 0.000 1.228 106 Y HN 0.558 nan 8.280 nan 0.000 0.473 107 Y N 1.063 121.416 120.300 0.087 0.000 2.749 107 Y HA -0.463 4.093 4.550 0.010 0.000 0.482 107 Y C 1.355 177.239 175.900 -0.026 0.000 1.210 107 Y CA 2.401 60.530 58.100 0.048 0.000 2.729 107 Y CB -1.406 37.118 38.460 0.107 0.000 0.974 107 Y HN 0.804 nan 8.280 nan 0.000 0.548 108 N N 1.585 120.308 118.700 0.039 0.000 2.412 108 N HA 0.049 4.795 4.740 0.010 0.000 0.184 108 N C -0.043 175.410 175.510 -0.095 0.000 1.101 108 N CA 1.088 54.118 53.050 -0.032 0.000 0.881 108 N CB -0.304 38.178 38.487 -0.008 0.000 0.969 108 N HN 0.582 nan 8.380 nan 0.000 0.459 109 R N 0.075 120.512 120.500 -0.105 0.000 3.146 109 R HA -0.091 4.255 4.340 0.010 0.000 0.250 109 R C -2.117 174.137 176.300 -0.076 0.000 0.912 109 R CA 0.249 56.296 56.100 -0.089 0.000 0.633 109 R CB -1.862 28.381 30.300 -0.095 0.000 1.180 109 R HN 0.444 nan 8.270 nan 0.000 0.464 110 P HA 0.030 nan 4.420 nan 0.000 0.272 110 P C 0.346 177.624 177.300 -0.036 0.000 1.230 110 P CA -0.240 62.816 63.100 -0.072 0.000 0.788 110 P CB 0.647 32.279 31.700 -0.113 0.000 0.949 111 S N 0.944 116.634 115.700 -0.017 0.000 2.606 111 S HA 0.016 4.492 4.470 0.010 0.000 0.257 111 S C 1.318 175.935 174.600 0.028 0.000 1.327 111 S CA -0.433 57.769 58.200 0.004 0.000 0.984 111 S CB 0.220 63.425 63.200 0.008 0.000 0.941 111 S HN 0.390 nan 8.310 nan 0.000 0.576 112 Q N 0.335 120.160 119.800 0.042 0.000 2.124 112 Q HA -0.132 4.214 4.340 0.010 0.000 0.202 112 Q C 2.058 178.125 176.000 0.113 0.000 0.977 112 Q CA 1.842 57.690 55.803 0.075 0.000 0.850 112 Q CB -0.679 28.092 28.738 0.056 0.000 0.901 112 Q HN 0.928 nan 8.270 nan 0.000 0.429 113 E N 0.308 120.559 120.200 0.084 0.000 2.077 113 E HA -0.117 4.239 4.350 0.010 0.000 0.193 113 E C 1.958 178.648 176.600 0.152 0.000 0.989 113 E CA 1.536 58.009 56.400 0.121 0.000 0.800 113 E CB -0.676 29.064 29.700 0.068 0.000 0.746 113 E HN 0.369 nan 8.360 nan 0.000 0.452 114 G N 0.582 109.430 108.800 0.080 0.000 2.418 114 G HA2 -0.218 3.748 3.960 0.010 0.000 0.217 114 G HA3 -0.218 3.748 3.960 0.010 0.000 0.217 114 G C 1.605 176.529 174.900 0.040 0.000 1.158 114 G CA 0.916 46.041 45.100 0.042 0.000 0.771 114 G HN 0.289 nan 8.290 nan 0.000 0.545 115 L N -1.081 120.180 121.223 0.062 0.000 1.994 115 L HA -0.089 4.257 4.340 0.010 0.000 0.208 115 L C 2.521 179.521 176.870 0.217 0.000 1.071 115 L CA 1.455 56.343 54.840 0.080 0.000 0.745 115 L CB -0.683 41.479 42.059 0.172 0.000 0.892 115 L HN 0.252 nan 8.230 nan 0.000 0.431 116 Y N 1.082 121.480 120.300 0.163 0.000 2.029 116 Y HA -0.406 4.150 4.550 0.010 0.000 0.269 116 Y C 2.871 178.852 175.900 0.134 0.000 1.201 116 Y CA 2.034 60.231 58.100 0.163 0.000 1.115 116 Y CB -0.311 38.211 38.460 0.102 0.000 0.945 116 Y HN 0.208 nan 8.280 nan 0.000 0.497 117 Q N -0.975 118.855 119.800 0.051 0.000 2.096 117 Q HA -0.256 4.090 4.340 0.010 0.000 0.204 117 Q C 2.224 178.178 176.000 -0.078 0.000 0.982 117 Q CA 2.104 57.882 55.803 -0.041 0.000 0.850 117 Q CB -0.983 27.788 28.738 0.056 0.000 0.901 117 Q HN 0.748 nan 8.270 nan 0.000 0.422 118 H N -0.196 118.768 119.070 -0.176 0.000 2.267 118 H HA -0.142 4.420 4.556 0.010 0.000 0.297 118 H C 1.584 176.759 175.328 -0.254 0.000 1.080 118 H CA 1.970 57.846 56.048 -0.286 0.000 1.278 118 H CB -0.210 29.257 29.762 -0.491 0.000 1.365 118 H HN 0.127 nan 8.280 nan 0.000 0.489 119 F N 0.724 120.642 119.950 -0.053 0.000 2.234 119 F HA 0.043 4.577 4.527 0.011 0.000 0.296 119 F C 2.626 178.332 175.800 -0.157 0.000 1.089 119 F CA 1.212 59.150 58.000 -0.103 0.000 1.343 119 F CB -0.477 38.531 39.000 0.012 0.000 1.040 119 F HN 0.164 nan 8.300 nan 0.000 0.498 120 K N 0.611 120.966 120.400 -0.075 0.000 2.063 120 K HA -0.187 4.139 4.320 0.010 0.000 0.208 120 K C 2.230 178.786 176.600 -0.072 0.000 1.048 120 K CA 1.379 57.565 56.287 -0.168 0.000 0.928 120 K CB -0.284 31.942 32.500 -0.457 0.000 0.713 120 K HN 0.194 nan 8.250 nan 0.000 0.442 121 A N 1.244 124.015 122.820 -0.082 0.000 1.898 121 A HA -0.112 4.214 4.320 0.010 0.000 0.216 121 A C 2.078 179.681 177.584 0.032 0.000 1.181 121 A CA 1.427 53.457 52.037 -0.012 0.000 0.620 121 A CB -0.515 18.441 19.000 -0.073 0.000 0.819 121 A HN 0.343 nan 8.150 nan 0.000 0.442 122 I N -0.088 120.430 120.570 -0.087 0.000 2.142 122 I HA -0.292 3.884 4.170 0.010 0.000 0.240 122 I C 2.951 179.100 176.117 0.054 0.000 1.078 122 I CA 1.212 62.476 61.300 -0.060 0.000 1.343 122 I CB -0.366 37.574 38.000 -0.100 0.000 1.046 122 I HN 0.335 nan 8.210 nan 0.000 0.405 123 A N 0.126 122.979 122.820 0.054 0.000 1.972 123 A HA -0.225 4.101 4.320 0.010 0.000 0.219 123 A C 2.164 179.780 177.584 0.053 0.000 1.169 123 A CA 1.650 53.718 52.037 0.051 0.000 0.635 123 A CB -0.597 18.426 19.000 0.039 0.000 0.810 123 A HN 0.468 nan 8.150 nan 0.000 0.446 124 E N -1.415 118.826 120.200 0.068 0.000 2.347 124 E HA -0.124 4.232 4.350 0.010 0.000 0.196 124 E C 0.499 177.070 176.600 -0.048 0.000 1.008 124 E CA 0.615 57.027 56.400 0.019 0.000 0.852 124 E CB -0.058 29.645 29.700 0.004 0.000 0.783 124 E HN 0.806 nan 8.360 nan 0.000 0.505 125 H N -1.315 117.743 119.070 -0.020 0.000 2.487 125 H HA 0.249 4.810 4.556 0.010 0.000 0.290 125 H C -0.579 174.744 175.328 -0.010 0.000 1.081 125 H CA 0.249 56.285 56.048 -0.019 0.000 1.116 125 H CB 0.950 30.694 29.762 -0.029 0.000 1.560 125 H HN -0.130 nan 8.280 nan 0.000 0.548 126 T N -1.375 113.222 114.554 0.070 0.000 2.840 126 T HA 0.115 4.471 4.350 0.010 0.000 0.317 126 T C -0.322 174.399 174.700 0.034 0.000 1.401 126 T CA -0.646 61.488 62.100 0.056 0.000 1.028 126 T CB 1.388 70.296 68.868 0.068 0.000 1.317 126 T HN 0.070 nan 8.240 nan 0.000 0.495 127 D N 1.457 121.877 120.400 0.034 0.000 2.389 127 D HA 0.218 4.864 4.640 0.010 0.000 0.206 127 D C 0.660 176.981 176.300 0.036 0.000 1.055 127 D CA 0.176 54.194 54.000 0.029 0.000 0.856 127 D CB 0.401 41.217 40.800 0.027 0.000 0.957 127 D HN 0.420 nan 8.370 nan 0.000 0.509 128 L N 2.582 123.831 121.223 0.043 0.000 2.453 128 L HA 0.126 4.472 4.340 0.010 0.000 0.272 128 L C -2.085 174.795 176.870 0.017 0.000 1.182 128 L CA -1.441 53.425 54.840 0.044 0.000 0.858 128 L CB 0.042 42.135 42.059 0.056 0.000 1.120 128 L HN -0.305 nan 8.230 nan 0.000 0.474 129 P HA -0.056 nan 4.420 nan 0.000 0.264 129 P C -1.070 176.137 177.300 -0.155 0.000 1.183 129 P CA 0.183 63.242 63.100 -0.068 0.000 0.763 129 P CB 0.372 32.045 31.700 -0.045 0.000 0.807 130 Q N 2.913 122.611 119.800 -0.171 0.000 2.333 130 Q HA 0.437 4.783 4.340 0.010 0.000 0.265 130 Q C -0.225 175.609 176.000 -0.277 0.000 0.989 130 Q CA -0.388 55.313 55.803 -0.170 0.000 0.842 130 Q CB 1.569 30.257 28.738 -0.084 0.000 1.262 130 Q HN 0.459 nan 8.270 nan 0.000 0.451 131 I N 3.788 124.177 120.570 -0.301 0.000 2.307 131 I HA 0.240 4.416 4.170 0.010 0.000 0.289 131 I C 0.231 176.227 176.117 -0.202 0.000 1.021 131 I CA -0.463 60.647 61.300 -0.317 0.000 1.224 131 I CB 0.737 38.520 38.000 -0.362 0.000 1.376 131 I HN 0.305 nan 8.210 nan 0.000 0.470 132 L N 5.973 127.058 121.223 -0.230 0.000 2.464 132 L HA 0.198 4.544 4.340 0.010 0.000 0.264 132 L C -0.660 176.213 176.870 0.006 0.000 1.199 132 L CA -0.150 54.529 54.840 -0.269 0.000 0.818 132 L CB 0.207 42.038 42.059 -0.381 0.000 1.102 132 L HN 0.469 nan 8.230 nan 0.000 0.473 133 Y N 2.264 122.534 120.300 -0.050 0.000 2.332 133 Y HA 0.380 4.937 4.550 0.010 0.000 0.325 133 Y C -1.128 174.829 175.900 0.096 0.000 1.054 133 Y CA -1.903 56.216 58.100 0.032 0.000 1.119 133 Y CB 1.378 39.873 38.460 0.058 0.000 1.168 133 Y HN 0.560 nan 8.280 nan 0.000 0.439 134 N N 4.294 123.169 118.700 0.291 0.000 2.446 134 N HA 0.528 5.274 4.740 0.010 0.000 0.265 134 N C -1.878 173.671 175.510 0.066 0.000 0.975 134 N CA -0.247 52.875 53.050 0.120 0.000 0.928 134 N CB 1.666 40.235 38.487 0.138 0.000 1.160 134 N HN 0.430 nan 8.380 nan 0.000 0.495 135 V N 6.884 126.759 119.914 -0.065 0.000 2.666 135 V HA 0.385 4.511 4.120 0.010 0.000 0.269 135 V C -2.051 174.022 176.094 -0.035 0.000 0.926 135 V CA -1.400 60.863 62.300 -0.061 0.000 1.035 135 V CB 1.411 33.126 31.823 -0.180 0.000 1.099 135 V HN 0.600 nan 8.190 nan 0.000 0.519 136 P HA -0.141 nan 4.420 nan 0.000 0.218 136 P C 1.781 179.085 177.300 0.006 0.000 1.146 136 P CA 2.083 65.187 63.100 0.008 0.000 0.813 136 P CB 0.185 31.895 31.700 0.016 0.000 0.778 137 S N -1.158 114.546 115.700 0.006 0.000 2.453 137 S HA -0.042 4.434 4.470 0.010 0.000 0.231 137 S C 1.854 176.464 174.600 0.017 0.000 1.005 137 S CA 0.603 58.809 58.200 0.011 0.000 0.949 137 S CB -0.611 62.595 63.200 0.009 0.000 0.774 137 S HN 0.162 nan 8.310 nan 0.000 0.510 138 R N 0.712 121.218 120.500 0.011 0.000 2.206 138 R HA 0.107 4.453 4.340 0.010 0.000 0.198 138 R C 2.388 178.711 176.300 0.038 0.000 0.986 138 R CA 1.332 57.440 56.100 0.014 0.000 1.029 138 R CB -0.290 30.003 30.300 -0.012 0.000 0.966 138 R HN 0.712 nan 8.270 nan 0.000 0.487 139 T N -3.613 110.965 114.554 0.041 0.000 3.040 139 T HA 0.169 4.525 4.350 0.010 0.000 0.252 139 T C 1.534 176.273 174.700 0.066 0.000 1.064 139 T CA 0.655 62.813 62.100 0.096 0.000 1.110 139 T CB 0.664 69.570 68.868 0.063 0.000 0.921 139 T HN 0.311 nan 8.240 nan 0.000 0.480 140 G N 0.556 109.371 108.800 0.024 0.000 2.148 140 G HA2 -0.248 3.718 3.960 0.010 0.000 0.254 140 G HA3 -0.248 3.718 3.960 0.010 0.000 0.254 140 G C 0.187 175.080 174.900 -0.012 0.000 0.981 140 G CA 0.053 45.149 45.100 -0.007 0.000 0.670 140 G HN 0.946 nan 8.290 nan 0.000 0.528 141 C N 0.226 119.527 119.300 0.002 0.000 2.626 141 C HA 0.736 5.202 4.460 0.010 0.000 0.310 141 C C -1.109 173.893 174.990 0.021 0.000 1.191 141 C CA -0.705 58.315 59.018 0.002 0.000 1.517 141 C CB 1.931 29.668 27.740 -0.006 0.000 2.102 141 C HN 0.420 nan 8.230 nan 0.000 0.479 142 D N 3.996 124.414 120.400 0.028 0.000 2.462 142 D HA 0.328 4.974 4.640 0.010 0.000 0.245 142 D C -0.798 175.541 176.300 0.064 0.000 1.122 142 D CA -0.279 53.747 54.000 0.044 0.000 0.864 142 D CB 1.249 42.068 40.800 0.032 0.000 1.098 142 D HN 0.528 nan 8.370 nan 0.000 0.541 143 L N 5.183 126.462 121.223 0.094 0.000 2.456 143 L HA 0.307 4.653 4.340 0.010 0.000 0.277 143 L C -0.857 176.070 176.870 0.095 0.000 1.124 143 L CA 0.119 55.032 54.840 0.121 0.000 0.880 143 L CB -0.055 42.104 42.059 0.168 0.000 1.192 143 L HN 0.385 nan 8.230 nan 0.000 0.463 144 L N 7.470 128.740 121.223 0.078 0.000 2.421 144 L HA 0.342 4.688 4.340 0.010 0.000 0.263 144 L C -1.158 175.741 176.870 0.048 0.000 1.122 144 L CA -1.752 53.121 54.840 0.055 0.000 0.804 144 L CB 0.469 42.551 42.059 0.038 0.000 1.150 144 L HN 0.434 nan 8.230 nan 0.000 0.457 145 P HA -0.249 nan 4.420 nan 0.000 0.216 145 P C 1.293 178.590 177.300 -0.005 0.000 1.154 145 P CA 1.268 64.375 63.100 0.012 0.000 0.865 145 P CB 0.186 31.886 31.700 -0.000 0.000 0.789 146 E N -1.030 119.169 120.200 -0.002 0.000 2.153 146 E HA -0.158 4.198 4.350 0.010 0.000 0.194 146 E C 1.173 177.770 176.600 -0.004 0.000 0.988 146 E CA 1.685 58.076 56.400 -0.014 0.000 0.811 146 E CB -0.434 29.258 29.700 -0.013 0.000 0.746 146 E HN 0.179 nan 8.360 nan 0.000 0.466 147 T N 0.047 114.619 114.554 0.030 0.000 2.978 147 T HA -0.014 4.342 4.350 0.010 0.000 0.262 147 T C 1.927 176.685 174.700 0.096 0.000 1.063 147 T CA 0.784 62.931 62.100 0.078 0.000 1.140 147 T CB 0.034 68.975 68.868 0.122 0.000 0.886 147 T HN 0.027 nan 8.240 nan 0.000 0.470 148 V N 2.051 121.998 119.914 0.055 0.000 2.287 148 V HA -0.156 3.970 4.120 0.010 0.000 0.248 148 V C 2.919 178.952 176.094 -0.101 0.000 1.053 148 V CA 2.049 64.356 62.300 0.011 0.000 1.027 148 V CB -1.562 30.269 31.823 0.013 0.000 0.646 148 V HN 0.579 nan 8.190 nan 0.000 0.447 149 G N -0.265 108.468 108.800 -0.113 0.000 2.513 149 G HA2 -0.319 3.647 3.960 0.010 0.000 0.219 149 G HA3 -0.319 3.647 3.960 0.010 0.000 0.219 149 G C 1.759 176.622 174.900 -0.062 0.000 1.160 149 G CA 1.182 46.204 45.100 -0.130 0.000 0.767 149 G HN 0.440 nan 8.290 nan 0.000 0.571 150 R N -0.459 120.044 120.500 0.005 0.000 2.073 150 R HA 0.070 4.416 4.340 0.010 0.000 0.234 150 R C 2.726 179.145 176.300 0.198 0.000 1.134 150 R CA 1.150 57.289 56.100 0.065 0.000 0.952 150 R CB -0.424 29.890 30.300 0.024 0.000 0.850 150 R HN 0.353 nan 8.270 nan 0.000 0.433 151 L N -0.164 121.190 121.223 0.218 0.000 2.109 151 L HA -0.044 4.302 4.340 0.010 0.000 0.207 151 L C 2.492 179.445 176.870 0.138 0.000 1.086 151 L CA 0.810 55.779 54.840 0.215 0.000 0.760 151 L CB -0.430 41.739 42.059 0.183 0.000 0.910 151 L HN 0.220 nan 8.230 nan 0.000 0.437 152 A N -0.139 122.712 122.820 0.052 0.000 2.194 152 A HA -0.231 4.095 4.320 0.010 0.000 0.220 152 A C 2.210 179.836 177.584 0.070 0.000 1.162 152 A CA 1.567 53.624 52.037 0.034 0.000 0.674 152 A CB -0.388 18.328 19.000 -0.474 0.000 0.789 152 A HN 0.335 nan 8.150 nan 0.000 0.470 153 K N -0.736 119.704 120.400 0.067 0.000 2.365 153 K HA 0.131 4.457 4.320 0.010 0.000 0.197 153 K C 0.009 176.662 176.600 0.089 0.000 1.042 153 K CA 0.008 56.338 56.287 0.071 0.000 0.987 153 K CB 0.154 32.695 32.500 0.067 0.000 0.779 153 K HN 0.292 nan 8.250 nan 0.000 0.484 154 V N 2.375 122.352 119.914 0.104 0.000 2.572 154 V HA -0.046 4.080 4.120 0.010 0.000 0.291 154 V C 1.428 177.567 176.094 0.075 0.000 1.039 154 V CA 0.185 62.534 62.300 0.081 0.000 1.055 154 V CB 1.261 33.123 31.823 0.065 0.000 0.969 154 V HN 0.205 nan 8.190 nan 0.000 0.482 155 K N 4.516 124.950 120.400 0.057 0.000 2.044 155 K HA -0.198 4.128 4.320 0.010 0.000 0.210 155 K C 1.544 178.174 176.600 0.050 0.000 1.049 155 K CA 2.166 58.485 56.287 0.052 0.000 0.927 155 K CB -0.029 32.494 32.500 0.038 0.000 0.713 155 K HN 0.911 nan 8.250 nan 0.000 0.443 156 N N 0.508 119.230 118.700 0.037 0.000 2.268 156 N HA -0.006 4.740 4.740 0.010 0.000 0.204 156 N C -0.208 175.300 175.510 -0.004 0.000 1.124 156 N CA 0.077 53.138 53.050 0.019 0.000 0.838 156 N CB 0.073 38.570 38.487 0.016 0.000 0.994 156 N HN 0.180 nan 8.380 nan 0.000 0.489 157 I N 1.798 122.384 120.570 0.027 0.000 2.291 157 I HA 0.126 4.302 4.170 0.010 0.000 0.292 157 I C 0.627 176.772 176.117 0.046 0.000 1.064 157 I CA -0.541 60.771 61.300 0.020 0.000 1.269 157 I CB 0.612 38.660 38.000 0.079 0.000 1.418 157 I HN 0.025 nan 8.210 nan 0.000 0.485 158 I N 2.353 122.804 120.570 -0.198 0.000 4.240 158 I HA 0.619 4.795 4.170 0.010 0.000 0.331 158 I C 0.577 176.114 176.117 -0.966 0.000 1.381 158 I CA -0.214 60.879 61.300 -0.346 0.000 1.136 158 I CB 0.500 38.375 38.000 -0.208 0.000 1.137 158 I HN 0.432 nan 8.210 nan 0.000 0.411 159 G N 0.464 108.524 108.800 -1.232 0.000 2.506 159 G HA2 0.645 4.611 3.960 0.010 0.000 0.292 159 G HA3 0.645 4.611 3.960 0.010 0.000 0.292 159 G C -1.999 172.526 174.900 -0.625 0.000 1.425 159 G CA -0.417 43.941 45.100 -1.237 0.000 0.788 159 G HN 0.180 nan 8.290 nan 0.000 0.490 163 A N 2.111 124.998 122.820 0.112 0.000 2.387 163 A HA 0.063 4.389 4.320 0.010 0.000 0.234 163 A C 1.636 179.248 177.584 0.045 0.000 1.253 163 A CA 0.931 53.014 52.037 0.075 0.000 0.894 163 A CB -0.221 18.898 19.000 0.198 0.000 0.963 163 A HN 0.514 nan 8.150 nan 0.000 0.508 164 T N -3.631 110.962 114.554 0.066 0.000 2.915 164 T HA 0.184 4.540 4.350 0.010 0.000 0.269 164 T C 1.734 176.450 174.700 0.027 0.000 1.071 164 T CA 1.444 63.572 62.100 0.046 0.000 1.132 164 T CB -0.492 68.412 68.868 0.059 0.000 0.878 164 T HN 1.603 nan 8.240 nan 0.000 0.479 165 G N 1.533 110.356 108.800 0.038 0.000 2.184 165 G HA2 -0.291 3.675 3.960 0.010 0.000 0.264 165 G HA3 -0.291 3.675 3.960 0.010 0.000 0.264 165 G C 0.082 175.011 174.900 0.049 0.000 0.975 165 G CA 0.143 45.260 45.100 0.029 0.000 0.642 165 G HN 0.810 nan 8.290 nan 0.000 0.536 166 N N 0.853 119.591 118.700 0.063 0.000 2.482 166 N HA 0.412 5.158 4.740 0.010 0.000 0.242 166 N C 1.658 177.205 175.510 0.061 0.000 1.100 166 N CA -0.352 52.728 53.050 0.049 0.000 0.946 166 N CB 0.165 38.676 38.487 0.041 0.000 1.227 166 N HN 0.272 nan 8.380 nan 0.000 0.508 167 L N 1.615 122.860 121.223 0.038 0.000 2.362 167 L HA -0.118 4.228 4.340 0.010 0.000 0.219 167 L C 2.059 178.893 176.870 -0.059 0.000 1.134 167 L CA 1.123 55.964 54.840 0.002 0.000 0.807 167 L CB -0.585 41.465 42.059 -0.015 0.000 0.927 167 L HN 0.569 nan 8.230 nan 0.000 0.447 168 T N -3.502 111.031 114.554 -0.034 0.000 3.007 168 T HA -0.120 4.236 4.350 0.010 0.000 0.270 168 T C 1.945 176.615 174.700 -0.050 0.000 1.107 168 T CA 0.415 62.487 62.100 -0.047 0.000 1.118 168 T CB -0.191 68.660 68.868 -0.028 0.000 0.889 168 T HN 0.233 nan 8.240 nan 0.000 0.506 169 R N 0.798 121.282 120.500 -0.026 0.000 2.148 169 R HA 0.098 4.444 4.340 0.010 0.000 0.223 169 R C 2.446 178.711 176.300 -0.058 0.000 1.088 169 R CA 0.648 56.744 56.100 -0.005 0.000 0.985 169 R CB -1.064 29.275 30.300 0.066 0.000 0.880 169 R HN 0.403 nan 8.270 nan 0.000 0.451 170 V N 2.141 121.943 119.914 -0.186 0.000 2.287 170 V HA -0.248 3.878 4.120 0.010 0.000 0.248 170 V C 1.915 177.895 176.094 -0.191 0.000 1.053 170 V CA 1.821 63.912 62.300 -0.348 0.000 1.027 170 V CB -0.425 30.998 31.823 -0.668 0.000 0.646 170 V HN 0.345 nan 8.190 nan 0.000 0.447 171 N N -0.645 117.963 118.700 -0.154 0.000 2.415 171 N HA -0.062 4.684 4.740 0.010 0.000 0.176 171 N C 1.904 177.374 175.510 -0.066 0.000 1.042 171 N CA 0.606 53.595 53.050 -0.102 0.000 0.902 171 N CB 0.024 38.452 38.487 -0.100 0.000 0.986 171 N HN 0.613 nan 8.380 nan 0.000 0.447 172 Q N 0.579 120.345 119.800 -0.056 0.000 2.079 172 Q HA 0.001 4.347 4.340 0.010 0.000 0.200 172 Q C 1.960 177.937 176.000 -0.037 0.000 0.974 172 Q CA 0.948 56.728 55.803 -0.039 0.000 0.840 172 Q CB 0.092 28.814 28.738 -0.026 0.000 0.898 172 Q HN 0.379 nan 8.270 nan 0.000 0.430 173 I N 0.558 121.111 120.570 -0.029 0.000 2.286 173 I HA -0.227 3.949 4.170 0.010 0.000 0.245 173 I C 2.466 178.554 176.117 -0.049 0.000 1.104 173 I CA 0.881 62.164 61.300 -0.029 0.000 1.397 173 I CB -0.174 37.849 38.000 0.039 0.000 1.072 173 I HN 0.114 nan 8.210 nan 0.000 0.417 174 K N 1.142 121.529 120.400 -0.022 0.000 2.063 174 K HA -0.283 4.043 4.320 0.010 0.000 0.208 174 K C 1.990 178.575 176.600 -0.026 0.000 1.048 174 K CA 1.868 58.153 56.287 -0.004 0.000 0.928 174 K CB -0.024 32.467 32.500 -0.015 0.000 0.713 174 K HN 0.059 nan 8.250 nan 0.000 0.442 175 E N -0.119 120.058 120.200 -0.039 0.000 2.409 175 E HA -0.114 4.242 4.350 0.010 0.000 0.198 175 E C 0.900 177.471 176.600 -0.048 0.000 1.024 175 E CA 0.747 57.125 56.400 -0.037 0.000 0.861 175 E CB 0.178 29.856 29.700 -0.037 0.000 0.788 175 E HN 0.212 nan 8.360 nan 0.000 0.521 176 L N -0.607 120.572 121.223 -0.074 0.000 2.731 176 L HA 0.259 4.605 4.340 0.010 0.000 0.240 176 L C 0.171 176.956 176.870 -0.141 0.000 1.120 176 L CA 0.014 54.798 54.840 -0.094 0.000 0.913 176 L CB 0.760 42.759 42.059 -0.100 0.000 1.213 176 L HN 0.084 nan 8.230 nan 0.000 0.515 177 V N -3.914 115.903 119.914 -0.161 0.000 3.046 177 V HA 0.808 4.934 4.120 0.010 0.000 0.316 177 V C 0.322 176.375 176.094 -0.068 0.000 1.104 177 V CA -0.809 61.355 62.300 -0.227 0.000 1.006 177 V CB 1.481 32.948 31.823 -0.593 0.000 1.058 177 V HN 0.181 nan 8.190 nan 0.000 0.440 178 S N -0.250 115.443 115.700 -0.012 0.000 2.593 178 S HA 0.134 4.610 4.470 0.010 0.000 0.269 178 S C 0.625 175.289 174.600 0.106 0.000 1.334 178 S CA 0.724 58.955 58.200 0.052 0.000 1.015 178 S CB 0.624 63.863 63.200 0.065 0.000 0.912 178 S HN 0.995 nan 8.310 nan 0.000 0.541 179 D N 0.058 120.512 120.400 0.089 0.000 2.350 179 D HA -0.101 4.545 4.640 0.010 0.000 0.216 179 D C 1.188 177.558 176.300 0.117 0.000 0.968 179 D CA 1.351 55.418 54.000 0.112 0.000 0.894 179 D CB -0.042 40.809 40.800 0.086 0.000 0.909 179 D HN 0.726 nan 8.370 nan 0.000 0.520 180 D N -0.761 119.702 120.400 0.105 0.000 2.350 180 D HA -0.115 4.531 4.640 0.010 0.000 0.213 180 D C 0.384 176.731 176.300 0.078 0.000 1.031 180 D CA -0.315 53.723 54.000 0.063 0.000 0.861 180 D CB -0.301 40.529 40.800 0.051 0.000 0.926 180 D HN 0.215 nan 8.370 nan 0.000 0.520 181 F N 2.113 122.062 119.950 -0.002 0.000 2.538 181 F HA 0.155 4.687 4.527 0.008 0.000 0.371 181 F C -0.033 175.771 175.800 0.007 0.000 1.087 181 F CA -0.297 57.708 58.000 0.007 0.000 1.250 181 F CB 1.162 40.182 39.000 0.033 0.000 1.110 181 F HN -0.311 nan 8.300 nan 0.000 0.570 182 V N 7.984 127.728 119.914 -0.284 0.000 2.427 182 V HA 0.405 4.531 4.120 0.010 0.000 0.286 182 V C -0.613 175.538 176.094 0.094 0.000 1.034 182 V CA -0.773 61.441 62.300 -0.144 0.000 0.893 182 V CB 1.437 33.136 31.823 -0.207 0.000 0.982 182 V HN 0.600 nan 8.190 nan 0.000 0.452 183 L N 7.756 129.292 121.223 0.523 0.000 2.294 183 L HA 0.587 4.933 4.340 0.010 0.000 0.283 183 L C -0.714 176.449 176.870 0.488 0.000 1.015 183 L CA -0.279 54.849 54.840 0.480 0.000 0.831 183 L CB 1.131 43.456 42.059 0.444 0.000 1.217 183 L HN 0.374 nan 8.230 nan 0.000 0.420 184 L N 1.991 123.339 121.223 0.208 0.000 2.346 184 L HA 0.483 4.829 4.340 0.010 0.000 0.276 184 L C 0.413 176.946 176.870 -0.562 0.000 1.006 184 L CA -0.432 54.366 54.840 -0.071 0.000 0.817 184 L CB 2.088 44.098 42.059 -0.081 0.000 1.272 184 L HN 0.547 nan 8.230 nan 0.000 0.421 185 S N 0.917 116.044 115.700 -0.954 0.000 2.564 185 S HA 0.396 4.872 4.470 0.010 0.000 0.278 185 S C 0.774 175.080 174.600 -0.490 0.000 1.333 185 S CA 0.011 57.534 58.200 -1.129 0.000 1.048 185 S CB 0.996 63.661 63.200 -0.891 0.000 0.900 185 S HN 0.816 nan 8.310 nan 0.000 0.505 186 G N 2.331 110.921 108.800 -0.349 0.000 3.774 186 G HA2 0.267 4.233 3.960 0.010 0.000 0.287 186 G HA3 0.267 4.233 3.960 0.010 0.000 0.287 186 G C -0.651 174.176 174.900 -0.122 0.000 1.030 186 G CA -0.337 44.654 45.100 -0.182 0.000 0.824 186 G HN 0.687 nan 8.290 nan 0.000 0.518 187 D N -0.435 119.856 120.400 -0.181 0.000 2.402 187 D HA 0.230 4.876 4.640 0.010 0.000 0.252 187 D C 0.589 176.772 176.300 -0.196 0.000 1.294 187 D CA -0.506 53.392 54.000 -0.170 0.000 0.948 187 D CB 1.231 41.946 40.800 -0.141 0.000 1.202 187 D HN -0.141 nan 8.370 nan 0.000 0.561 188 D N 2.496 122.784 120.400 -0.187 0.000 2.123 188 D HA -0.169 4.477 4.640 0.010 0.000 0.196 188 D C 1.805 177.776 176.300 -0.550 0.000 0.992 188 D CA 1.150 54.960 54.000 -0.316 0.000 0.833 188 D CB 0.220 40.942 40.800 -0.130 0.000 0.954 188 D HN 0.545 nan 8.370 nan 0.000 0.455 189 A N 0.854 123.485 122.820 -0.315 0.000 2.019 189 A HA -0.134 4.192 4.320 0.010 0.000 0.219 189 A C 2.133 179.639 177.584 -0.130 0.000 1.164 189 A CA 1.948 53.873 52.037 -0.186 0.000 0.644 189 A CB -0.175 18.790 19.000 -0.059 0.000 0.805 189 A HN 0.302 nan 8.150 nan 0.000 0.449 190 S N -1.816 113.814 115.700 -0.116 0.000 2.578 190 S HA 0.560 5.036 4.470 0.010 0.000 0.231 190 S C 1.460 176.061 174.600 0.002 0.000 0.994 190 S CA 0.532 58.712 58.200 -0.034 0.000 0.956 190 S CB 0.282 63.484 63.200 0.004 0.000 0.870 190 S HN 0.674 nan 8.310 nan 0.000 0.494 191 A N 1.773 124.547 122.820 -0.077 0.000 1.968 191 A HA 0.195 4.521 4.320 0.010 0.000 0.217 191 A C 2.002 179.632 177.584 0.077 0.000 1.169 191 A CA 1.045 53.058 52.037 -0.040 0.000 0.638 191 A CB -0.624 18.292 19.000 -0.141 0.000 0.812 191 A HN 0.509 nan 8.150 nan 0.000 0.446 192 L N 0.206 121.461 121.223 0.054 0.000 2.056 192 L HA -0.142 4.204 4.340 0.010 0.000 0.207 192 L C 1.595 178.519 176.870 0.090 0.000 1.078 192 L CA 2.387 57.293 54.840 0.109 0.000 0.749 192 L CB -0.661 41.469 42.059 0.118 0.000 0.901 192 L HN 0.314 nan 8.230 nan 0.000 0.433 193 D N -0.774 119.658 120.400 0.053 0.000 2.104 193 D HA -0.273 4.373 4.640 0.010 0.000 0.194 193 D C 2.046 178.357 176.300 0.019 0.000 0.994 193 D CA 1.649 55.650 54.000 0.002 0.000 0.830 193 D CB -0.453 40.349 40.800 0.004 0.000 0.959 193 D HN 0.389 nan 8.370 nan 0.000 0.452 194 F N 0.946 120.862 119.950 -0.056 0.000 2.065 194 F HA -0.236 4.297 4.527 0.010 0.000 0.298 194 F C 2.444 178.213 175.800 -0.051 0.000 1.112 194 F CA 1.570 59.541 58.000 -0.048 0.000 1.212 194 F CB -0.179 38.802 39.000 -0.032 0.000 0.975 194 F HN -0.116 nan 8.300 nan 0.000 0.476 195 M N -0.603 119.150 119.600 0.255 0.000 2.175 195 M HA -0.230 4.256 4.480 0.010 0.000 0.264 195 M C 2.279 178.615 176.300 0.060 0.000 1.063 195 M CA 1.756 57.166 55.300 0.183 0.000 1.119 195 M CB -0.676 32.072 32.600 0.247 0.000 1.377 195 M HN 0.267 nan 8.290 nan 0.000 0.415 196 Q N 1.040 120.777 119.800 -0.105 0.000 2.226 196 Q HA -0.122 4.224 4.340 0.010 0.000 0.204 196 Q C 1.676 177.420 176.000 -0.426 0.000 0.975 196 Q CA 1.134 56.569 55.803 -0.612 0.000 0.866 196 Q CB -0.034 28.218 28.738 -0.811 0.000 0.915 196 Q HN 0.529 nan 8.270 nan 0.000 0.440 197 L N -1.416 119.641 121.223 -0.277 0.000 2.554 197 L HA 0.151 4.497 4.340 0.010 0.000 0.226 197 L C 1.115 177.843 176.870 -0.237 0.000 1.137 197 L CA 0.626 55.314 54.840 -0.254 0.000 0.863 197 L CB 0.362 42.257 42.059 -0.273 0.000 0.985 197 L HN 0.532 nan 8.230 nan 0.000 0.451 198 G N -1.108 107.563 108.800 -0.215 0.000 2.273 198 G HA2 -0.158 3.808 3.960 0.010 0.000 0.162 198 G HA3 -0.158 3.808 3.960 0.010 0.000 0.162 198 G C 0.514 175.206 174.900 -0.347 0.000 1.006 198 G CA -0.439 44.529 45.100 -0.219 0.000 0.704 198 G HN 0.412 nan 8.290 nan 0.000 0.487 199 G N -0.834 107.800 108.800 -0.277 0.000 2.594 199 G HA2 0.469 4.435 3.960 0.010 0.000 0.243 199 G HA3 0.469 4.435 3.960 0.010 0.000 0.243 199 G C 0.297 175.175 174.900 -0.037 0.000 1.229 199 G CA 0.102 45.169 45.100 -0.055 0.000 0.843 199 G HN 0.434 nan 8.290 nan 0.000 0.578 200 H N -0.400 118.813 119.070 0.238 0.000 2.705 200 H HA 0.406 4.967 4.556 0.009 0.000 0.269 200 H C 1.274 176.672 175.328 0.117 0.000 0.998 200 H CA 0.631 56.768 56.048 0.148 0.000 1.193 200 H CB 1.009 30.840 29.762 0.116 0.000 1.485 200 H HN 0.857 nan 8.280 nan 0.000 0.521 201 G N -0.488 108.443 108.800 0.220 0.000 2.336 201 G HA2 0.314 4.280 3.960 0.010 0.000 0.286 201 G HA3 0.314 4.280 3.960 0.010 0.000 0.286 201 G C -1.933 172.984 174.900 0.028 0.000 1.269 201 G CA -0.045 45.123 45.100 0.114 0.000 0.873 201 G HN 0.136 nan 8.290 nan 0.000 0.494 202 V N 0.095 119.992 119.914 -0.027 0.000 2.851 202 V HA 0.642 4.768 4.120 0.010 0.000 0.307 202 V C -1.027 175.008 176.094 -0.097 0.000 1.129 202 V CA -0.893 61.340 62.300 -0.111 0.000 0.932 202 V CB 1.674 33.444 31.823 -0.089 0.000 1.024 202 V HN 0.765 nan 8.190 nan 0.000 0.426 203 I N 5.621 126.103 120.570 -0.146 0.000 2.281 203 I HA 0.344 4.520 4.170 0.010 0.000 0.293 203 I C 0.447 176.504 176.117 -0.100 0.000 1.085 203 I CA 0.285 61.505 61.300 -0.134 0.000 1.257 203 I CB 1.250 39.131 38.000 -0.198 0.000 1.430 203 I HN 0.610 nan 8.210 nan 0.000 0.489 204 S N 4.531 120.199 115.700 -0.052 0.000 2.489 204 S HA 0.373 4.849 4.470 0.010 0.000 0.291 204 S C 0.908 175.537 174.600 0.048 0.000 1.151 204 S CA -0.713 57.492 58.200 0.007 0.000 1.082 204 S CB 1.718 64.941 63.200 0.037 0.000 1.019 204 S HN 0.381 nan 8.310 nan 0.000 0.492 205 V N 4.649 124.631 119.914 0.114 0.000 2.379 205 V HA -0.066 4.060 4.120 0.010 0.000 0.243 205 V C 2.515 178.700 176.094 0.151 0.000 1.035 205 V CA 2.054 64.437 62.300 0.138 0.000 1.035 205 V CB -1.247 30.706 31.823 0.217 0.000 0.673 205 V HN 0.955 nan 8.190 nan 0.000 0.457 206 T N 1.178 115.860 114.554 0.213 0.000 2.721 206 T HA -0.273 4.083 4.350 0.010 0.000 0.268 206 T C 1.937 176.747 174.700 0.183 0.000 1.038 206 T CA 1.785 64.017 62.100 0.220 0.000 1.145 206 T CB -0.479 68.600 68.868 0.351 0.000 0.858 206 T HN 0.567 nan 8.240 nan 0.000 0.459 207 A N 1.806 124.729 122.820 0.171 0.000 2.121 207 A HA -0.101 4.225 4.320 0.010 0.000 0.218 207 A C 2.236 180.003 177.584 0.305 0.000 1.154 207 A CA 0.956 53.104 52.037 0.185 0.000 0.679 207 A CB -0.519 18.547 19.000 0.110 0.000 0.795 207 A HN 0.442 nan 8.150 nan 0.000 0.458 208 N N 0.113 118.969 118.700 0.259 0.000 2.094 208 N HA -0.165 4.581 4.740 0.010 0.000 0.191 208 N C 1.575 177.264 175.510 0.297 0.000 1.023 208 N CA 2.334 55.572 53.050 0.313 0.000 0.857 208 N CB -0.085 38.500 38.487 0.164 0.000 1.013 208 N HN 0.604 nan 8.380 nan 0.000 0.426 209 V N -4.183 115.852 119.914 0.203 0.000 3.556 209 V HA 0.605 4.731 4.120 0.010 0.000 0.287 209 V C 0.659 176.860 176.094 0.178 0.000 1.422 209 V CA 0.308 62.675 62.300 0.111 0.000 1.038 209 V CB 0.593 32.435 31.823 0.033 0.000 0.850 209 V HN 0.107 nan 8.190 nan 0.000 0.437 210 A N 0.045 122.997 122.820 0.220 0.000 2.992 210 A HA 0.870 5.196 4.320 0.010 0.000 0.263 210 A C 1.420 179.095 177.584 0.152 0.000 0.928 210 A CA 0.476 52.615 52.037 0.169 0.000 1.061 210 A CB 0.295 19.357 19.000 0.104 0.000 1.173 210 A HN 0.745 nan 8.150 nan 0.000 0.482 211 A N 0.490 123.406 122.820 0.160 0.000 1.933 211 A HA -0.135 4.191 4.320 0.010 0.000 0.218 211 A C 2.074 179.640 177.584 -0.030 0.000 1.175 211 A CA 1.836 53.885 52.037 0.020 0.000 0.628 211 A CB -0.301 18.515 19.000 -0.307 0.000 0.814 211 A HN 0.602 nan 8.150 nan 0.000 0.444 212 R N -0.276 120.196 120.500 -0.046 0.000 2.062 212 R HA -0.105 4.241 4.340 0.010 0.000 0.229 212 R C 1.585 177.891 176.300 0.009 0.000 1.128 212 R CA 1.641 57.721 56.100 -0.034 0.000 0.960 212 R CB -0.271 30.015 30.300 -0.024 0.000 0.855 212 R HN 0.459 nan 8.270 nan 0.000 0.432 213 D N -0.019 120.402 120.400 0.035 0.000 2.117 213 D HA -0.184 4.461 4.640 0.010 0.000 0.197 213 D C 1.845 178.183 176.300 0.062 0.000 0.987 213 D CA 1.185 55.214 54.000 0.047 0.000 0.829 213 D CB 0.004 40.836 40.800 0.054 0.000 0.961 213 D HN 0.254 nan 8.370 nan 0.000 0.460 214 M N 0.554 120.198 119.600 0.074 0.000 2.175 214 M HA -0.060 4.426 4.480 0.010 0.000 0.264 214 M C 2.308 178.644 176.300 0.061 0.000 1.063 214 M CA 0.674 56.028 55.300 0.090 0.000 1.119 214 M CB -0.933 31.731 32.600 0.106 0.000 1.377 214 M HN -0.068 nan 8.290 nan 0.000 0.415 215 A N -0.657 122.184 122.820 0.036 0.000 1.929 215 A HA -0.185 4.141 4.320 0.010 0.000 0.216 215 A C 2.082 179.679 177.584 0.022 0.000 1.176 215 A CA 1.675 53.724 52.037 0.019 0.000 0.628 215 A CB -0.553 18.445 19.000 -0.004 0.000 0.816 215 A HN 0.470 nan 8.150 nan 0.000 0.444 216 Q N -0.334 119.480 119.800 0.024 0.000 2.046 216 Q HA -0.107 4.239 4.340 0.010 0.000 0.200 216 Q C 2.041 178.064 176.000 0.039 0.000 0.975 216 Q CA 2.127 57.944 55.803 0.024 0.000 0.836 216 Q CB -0.443 28.306 28.738 0.019 0.000 0.896 216 Q HN 0.633 nan 8.270 nan 0.000 0.428 217 M N -0.814 118.820 119.600 0.057 0.000 2.080 217 M HA -0.216 4.270 4.480 0.010 0.000 0.260 217 M C 1.909 178.255 176.300 0.077 0.000 1.068 217 M CA 1.915 57.261 55.300 0.078 0.000 1.109 217 M CB -0.306 32.358 32.600 0.106 0.000 1.342 217 M HN 0.425 nan 8.290 nan 0.000 0.405 218 C N 0.550 119.892 119.300 0.070 0.000 2.422 218 C HA -0.127 4.339 4.460 0.010 0.000 0.279 218 C C 2.755 177.774 174.990 0.048 0.000 1.305 218 C CA 1.252 60.311 59.018 0.068 0.000 1.757 218 C CB -1.145 26.630 27.740 0.058 0.000 1.962 218 C HN 0.599 nan 8.230 nan 0.000 0.499 219 K N 0.806 121.227 120.400 0.034 0.000 2.044 219 K HA -0.041 4.285 4.320 0.010 0.000 0.204 219 K C 1.988 178.597 176.600 0.015 0.000 1.049 219 K CA 1.074 57.373 56.287 0.021 0.000 0.945 219 K CB -0.296 32.214 32.500 0.017 0.000 0.724 219 K HN 0.415 nan 8.250 nan 0.000 0.440 220 L N 1.311 122.551 121.223 0.028 0.000 1.978 220 L HA -0.267 4.079 4.340 0.010 0.000 0.218 220 L C 2.788 179.602 176.870 -0.094 0.000 1.075 220 L CA 1.718 56.578 54.840 0.033 0.000 0.767 220 L CB -0.803 41.286 42.059 0.050 0.000 0.890 220 L HN 0.328 nan 8.230 nan 0.000 0.434 221 A N -0.063 122.721 122.820 -0.061 0.000 1.884 221 A HA -0.294 4.032 4.320 0.010 0.000 0.219 221 A C 2.473 179.929 177.584 -0.213 0.000 1.197 221 A CA 2.346 54.318 52.037 -0.108 0.000 0.637 221 A CB -0.974 18.122 19.000 0.161 0.000 0.827 221 A HN 0.476 nan 8.150 nan 0.000 0.450 222 A N -0.749 122.029 122.820 -0.070 0.000 2.015 222 A HA -0.102 4.224 4.320 0.010 0.000 0.219 222 A C 1.777 179.282 177.584 -0.133 0.000 1.163 222 A CA 1.537 53.547 52.037 -0.045 0.000 0.646 222 A CB -0.408 18.602 19.000 0.016 0.000 0.806 222 A HN 0.670 nan 8.150 nan 0.000 0.448 223 E N -1.662 118.418 120.200 -0.200 0.000 2.489 223 E HA 0.269 4.625 4.350 0.010 0.000 0.193 223 E C 1.118 177.366 176.600 -0.586 0.000 1.057 223 E CA 0.279 56.518 56.400 -0.269 0.000 0.866 223 E CB -0.004 29.641 29.700 -0.091 0.000 0.916 223 E HN 0.705 nan 8.360 nan 0.000 0.500 224 G N 1.667 110.012 108.800 -0.759 0.000 2.157 224 G HA2 -0.243 3.723 3.960 0.010 0.000 0.248 224 G HA3 -0.243 3.723 3.960 0.010 0.000 0.248 224 G C 0.035 174.313 174.900 -1.037 0.000 0.979 224 G CA -0.160 44.296 45.100 -1.074 0.000 0.650 224 G HN 0.376 nan 8.290 nan 0.000 0.529 225 H N 0.330 119.075 119.070 -0.542 0.000 2.970 225 H HA 0.367 4.926 4.556 0.005 0.000 0.226 225 H C 1.248 176.459 175.328 -0.196 0.000 1.909 225 H CA -0.463 55.426 56.048 -0.266 0.000 1.388 225 H CB -0.542 29.133 29.762 -0.145 0.000 1.773 225 H HN 0.337 nan 8.280 nan 0.000 0.559 226 F N 0.854 120.849 119.950 0.075 0.000 2.206 226 F HA -0.079 4.453 4.527 0.008 0.000 0.298 226 F C 2.519 178.358 175.800 0.065 0.000 1.090 226 F CA 0.863 58.897 58.000 0.056 0.000 1.323 226 F CB -0.338 38.678 39.000 0.027 0.000 1.028 226 F HN 0.445 nan 8.300 nan 0.000 0.492 227 A N -0.371 122.587 122.820 0.231 0.000 1.902 227 A HA -0.205 4.121 4.320 0.010 0.000 0.217 227 A C 2.229 179.882 177.584 0.115 0.000 1.181 227 A CA 1.783 53.910 52.037 0.150 0.000 0.623 227 A CB -0.753 18.318 19.000 0.118 0.000 0.818 227 A HN 0.397 nan 8.150 nan 0.000 0.443 228 E N -0.414 119.848 120.200 0.104 0.000 2.072 228 E HA -0.083 4.273 4.350 0.010 0.000 0.191 228 E C 2.256 178.903 176.600 0.079 0.000 0.985 228 E CA 0.765 57.206 56.400 0.068 0.000 0.801 228 E CB -0.195 29.522 29.700 0.027 0.000 0.750 228 E HN 0.561 nan 8.360 nan 0.000 0.452 229 A N 1.160 124.043 122.820 0.105 0.000 1.940 229 A HA -0.219 4.107 4.320 0.010 0.000 0.219 229 A C 2.108 179.768 177.584 0.126 0.000 1.176 229 A CA 1.560 53.667 52.037 0.116 0.000 0.631 229 A CB -0.458 18.632 19.000 0.149 0.000 0.814 229 A HN 0.113 nan 8.150 nan 0.000 0.446 230 R N -0.722 119.858 120.500 0.133 0.000 2.115 230 R HA -0.035 4.311 4.340 0.010 0.000 0.226 230 R C 1.916 178.277 176.300 0.101 0.000 1.100 230 R CA 1.191 57.365 56.100 0.123 0.000 0.980 230 R CB -0.296 30.075 30.300 0.117 0.000 0.875 230 R HN 0.362 nan 8.270 nan 0.000 0.445 231 V N 0.983 120.947 119.914 0.085 0.000 2.332 231 V HA -0.284 3.841 4.120 0.010 0.000 0.248 231 V C 2.154 178.291 176.094 0.072 0.000 1.055 231 V CA 1.813 64.154 62.300 0.068 0.000 1.038 231 V CB -0.349 31.503 31.823 0.049 0.000 0.651 231 V HN 0.323 nan 8.190 nan 0.000 0.450 232 I N 0.203 120.819 120.570 0.077 0.000 2.202 232 I HA -0.214 3.962 4.170 0.010 0.000 0.242 232 I C 2.449 178.626 176.117 0.100 0.000 1.091 232 I CA 1.808 63.154 61.300 0.078 0.000 1.368 232 I CB -0.555 37.492 38.000 0.078 0.000 1.058 232 I HN 0.341 nan 8.210 nan 0.000 0.410 233 N N 0.620 119.400 118.700 0.133 0.000 2.061 233 N HA -0.240 4.506 4.740 0.010 0.000 0.193 233 N C 1.872 177.471 175.510 0.148 0.000 1.030 233 N CA 1.521 54.681 53.050 0.184 0.000 0.856 233 N CB -0.024 38.576 38.487 0.189 0.000 1.023 233 N HN 0.189 nan 8.380 nan 0.000 0.424 234 Q N -0.031 119.845 119.800 0.126 0.000 2.224 234 Q HA -0.038 4.308 4.340 0.010 0.000 0.203 234 Q C 1.956 178.065 176.000 0.182 0.000 0.970 234 Q CA 0.808 56.689 55.803 0.130 0.000 0.865 234 Q CB -0.256 28.551 28.738 0.114 0.000 0.922 234 Q HN 0.448 nan 8.270 nan 0.000 0.445 235 R N -0.068 120.524 120.500 0.154 0.000 2.115 235 R HA 0.052 4.398 4.340 0.010 0.000 0.226 235 R C 1.748 178.149 176.300 0.169 0.000 1.100 235 R CA 0.540 56.753 56.100 0.188 0.000 0.980 235 R CB 0.099 30.441 30.300 0.070 0.000 0.875 235 R HN 0.203 nan 8.270 nan 0.000 0.445 236 L N 0.075 121.304 121.223 0.010 0.000 2.558 236 L HA 0.045 4.391 4.340 0.010 0.000 0.225 236 L C 2.052 178.671 176.870 -0.419 0.000 1.128 236 L CA -0.169 54.539 54.840 -0.220 0.000 0.868 236 L CB -0.022 41.832 42.059 -0.341 0.000 1.006 236 L HN 0.232 nan 8.230 nan 0.000 0.454 237 M N 1.164 120.674 119.600 -0.150 0.000 2.099 237 M HA -0.011 4.475 4.480 0.010 0.000 0.262 237 M C -0.785 175.483 176.300 -0.054 0.000 1.067 237 M CA 1.943 57.234 55.300 -0.016 0.000 1.124 237 M CB -1.013 31.635 32.600 0.080 0.000 1.353 237 M HN -0.108 nan 8.290 nan 0.000 0.410 238 P HA -0.168 nan 4.420 nan 0.000 0.216 238 P C 1.681 178.951 177.300 -0.051 0.000 1.153 238 P CA 1.098 64.105 63.100 -0.155 0.000 0.858 238 P CB -0.228 31.262 31.700 -0.350 0.000 0.789 239 L N -0.864 120.320 121.223 -0.065 0.000 1.989 239 L HA -0.215 4.131 4.340 0.010 0.000 0.211 239 L C 2.373 179.299 176.870 0.093 0.000 1.071 239 L CA 2.025 56.861 54.840 -0.007 0.000 0.749 239 L CB -1.716 40.310 42.059 -0.056 0.000 0.890 239 L HN 0.115 nan 8.230 nan 0.000 0.431 240 H N -0.537 118.594 119.070 0.101 0.000 2.394 240 H HA -0.174 4.388 4.556 0.009 0.000 0.297 240 H C 2.068 177.498 175.328 0.169 0.000 1.113 240 H CA 1.959 58.084 56.048 0.127 0.000 1.277 240 H CB -0.478 29.328 29.762 0.072 0.000 1.370 240 H HN 0.561 nan 8.280 nan 0.000 0.506 241 N N -0.202 118.639 118.700 0.235 0.000 2.333 241 N HA -0.053 4.693 4.740 0.010 0.000 0.183 241 N C 1.694 177.335 175.510 0.218 0.000 1.030 241 N CA 0.113 53.275 53.050 0.186 0.000 0.867 241 N CB 0.331 38.875 38.487 0.095 0.000 1.027 241 N HN 0.007 nan 8.380 nan 0.000 0.435 242 K N 1.202 121.686 120.400 0.140 0.000 2.362 242 K HA 0.042 4.368 4.320 0.010 0.000 0.200 242 K C 1.391 178.046 176.600 0.092 0.000 1.046 242 K CA 0.413 56.757 56.287 0.096 0.000 0.952 242 K CB -0.248 32.278 32.500 0.043 0.000 0.753 242 K HN 0.317 nan 8.250 nan 0.000 0.466 243 L N -0.230 121.072 121.223 0.132 0.000 2.622 243 L HA -0.019 4.327 4.340 0.010 0.000 0.233 243 L C 0.708 177.390 176.870 -0.313 0.000 1.156 243 L CA 0.626 55.451 54.840 -0.024 0.000 0.866 243 L CB -0.243 41.821 42.059 0.007 0.000 0.980 243 L HN 0.016 nan 8.230 nan 0.000 0.448 244 F N -3.151 116.824 119.950 0.042 0.000 2.724 244 F HA 0.117 4.650 4.527 0.010 0.000 0.310 244 F C 1.564 177.373 175.800 0.016 0.000 1.107 244 F CA -0.102 57.916 58.000 0.031 0.000 1.218 244 F CB 0.263 39.283 39.000 0.034 0.000 1.042 244 F HN -0.278 nan 8.300 nan 0.000 0.540 245 V N 0.219 120.194 119.914 0.102 0.000 2.392 245 V HA -0.181 3.945 4.120 0.010 0.000 0.249 245 V C 0.814 176.922 176.094 0.024 0.000 1.059 245 V CA 2.023 64.353 62.300 0.050 0.000 1.051 245 V CB -0.079 31.746 31.823 0.005 0.000 0.658 245 V HN 0.282 nan 8.190 nan 0.000 0.455 246 E N -0.728 119.469 120.200 -0.005 0.000 2.378 246 E HA 0.409 4.765 4.350 0.010 0.000 0.265 246 E C -2.730 173.857 176.600 -0.021 0.000 0.932 246 E CA -2.493 53.901 56.400 -0.011 0.000 0.795 246 E CB 1.473 31.151 29.700 -0.037 0.000 1.296 246 E HN 0.070 nan 8.360 nan 0.000 0.438 247 P HA -0.059 nan 4.420 nan 0.000 0.261 247 P C -0.732 176.525 177.300 -0.073 0.000 1.183 247 P CA 0.141 63.243 63.100 0.004 0.000 0.761 247 P CB 0.218 31.927 31.700 0.016 0.000 0.785 248 N N 4.837 123.451 118.700 -0.144 0.000 2.412 248 N HA 0.013 4.759 4.740 0.010 0.000 0.258 248 N C -1.751 173.709 175.510 -0.082 0.000 1.236 248 N CA -1.036 51.869 53.050 -0.242 0.000 0.882 248 N CB 0.018 38.287 38.487 -0.362 0.000 1.066 248 N HN 0.270 nan 8.380 nan 0.000 0.465 249 P HA 0.227 nan 4.420 nan 0.000 0.250 249 P C 0.680 177.941 177.300 -0.065 0.000 1.808 249 P CA -0.026 63.014 63.100 -0.099 0.000 1.117 249 P CB -0.022 31.648 31.700 -0.051 0.000 1.602 250 I N 1.097 121.630 120.570 -0.062 0.000 2.099 250 I HA -0.153 4.023 4.170 0.010 0.000 0.239 250 I C -0.560 175.563 176.117 0.009 0.000 1.066 250 I CA 1.660 62.948 61.300 -0.020 0.000 1.324 250 I CB -1.926 36.059 38.000 -0.025 0.000 1.037 250 I HN 0.064 nan 8.210 nan 0.000 0.401 251 P HA -0.166 nan 4.420 nan 0.000 0.215 251 P C 1.994 179.347 177.300 0.089 0.000 1.157 251 P CA 1.226 64.335 63.100 0.015 0.000 0.868 251 P CB 0.003 31.664 31.700 -0.064 0.000 0.788 252 V N -0.338 119.574 119.914 -0.003 0.000 2.667 252 V HA -0.186 3.940 4.120 0.010 0.000 0.252 252 V C 2.098 178.211 176.094 0.032 0.000 1.065 252 V CA 1.766 64.076 62.300 0.016 0.000 1.083 252 V CB -0.821 30.983 31.823 -0.033 0.000 0.692 252 V HN 0.044 nan 8.190 nan 0.000 0.468 253 K N -1.334 119.088 120.400 0.037 0.000 2.057 253 K HA -0.219 4.107 4.320 0.010 0.000 0.206 253 K C 1.848 178.474 176.600 0.043 0.000 1.050 253 K CA 1.912 58.216 56.287 0.028 0.000 0.935 253 K CB -0.340 32.177 32.500 0.029 0.000 0.715 253 K HN 0.671 nan 8.250 nan 0.000 0.439 254 W N 1.649 122.922 121.300 -0.044 0.000 2.335 254 W HA -0.256 4.410 4.660 0.009 0.000 0.311 254 W C 2.116 178.611 176.519 -0.040 0.000 1.213 254 W CA 2.316 59.638 57.345 -0.039 0.000 1.274 254 W CB -0.331 29.107 29.460 -0.036 0.000 1.148 254 W HN 0.088 nan 8.180 nan 0.000 0.498 255 A N -0.429 122.429 122.820 0.062 0.000 1.908 255 A HA -0.258 4.068 4.320 0.010 0.000 0.218 255 A C 2.000 179.429 177.584 -0.258 0.000 1.181 255 A CA 1.975 53.945 52.037 -0.110 0.000 0.627 255 A CB -1.549 17.502 19.000 0.084 0.000 0.818 255 A HN 0.425 nan 8.150 nan 0.000 0.445 256 C N -0.643 118.552 119.300 -0.174 0.000 2.413 256 C HA -0.101 4.365 4.460 0.010 0.000 0.276 256 C C 2.739 177.571 174.990 -0.263 0.000 1.248 256 C CA 1.432 60.333 59.018 -0.195 0.000 1.742 256 C CB -0.896 26.772 27.740 -0.121 0.000 2.017 256 C HN 0.695 nan 8.230 nan 0.000 0.481 257 K N 0.875 121.087 120.400 -0.313 0.000 2.062 257 K HA -0.170 4.156 4.320 0.010 0.000 0.205 257 K C 1.999 178.337 176.600 -0.437 0.000 1.051 257 K CA 1.695 57.782 56.287 -0.333 0.000 0.941 257 K CB -0.263 32.051 32.500 -0.310 0.000 0.719 257 K HN 0.385 nan 8.250 nan 0.000 0.440 258 E N 1.044 120.818 120.200 -0.709 0.000 2.118 258 E HA -0.145 4.211 4.350 0.010 0.000 0.195 258 E C 1.760 178.132 176.600 -0.380 0.000 0.992 258 E CA 1.221 57.209 56.400 -0.687 0.000 0.804 258 E CB -0.137 28.862 29.700 -1.169 0.000 0.741 258 E HN 0.366 nan 8.360 nan 0.000 0.458 259 L N -1.388 119.637 121.223 -0.331 0.000 2.554 259 L HA 0.219 4.565 4.340 0.010 0.000 0.226 259 L C 1.493 178.229 176.870 -0.224 0.000 1.137 259 L CA 0.421 55.115 54.840 -0.243 0.000 0.863 259 L CB -0.050 41.865 42.059 -0.239 0.000 0.985 259 L HN 0.441 nan 8.230 nan 0.000 0.451 260 G N -0.140 108.526 108.800 -0.225 0.000 2.157 260 G HA2 -0.278 3.688 3.960 0.010 0.000 0.248 260 G HA3 -0.278 3.688 3.960 0.010 0.000 0.248 260 G C 0.709 175.500 174.900 -0.181 0.000 0.979 260 G CA 0.245 45.238 45.100 -0.179 0.000 0.650 260 G HN 0.300 nan 8.290 nan 0.000 0.529 261 L N -0.167 120.921 121.223 -0.225 0.000 2.341 261 L HA 0.369 4.715 4.340 0.010 0.000 0.214 261 L C 1.453 178.228 176.870 -0.159 0.000 1.115 261 L CA 1.213 55.911 54.840 -0.237 0.000 0.820 261 L CB 0.252 42.099 42.059 -0.352 0.000 0.944 261 L HN 0.528 nan 8.230 nan 0.000 0.452 262 V N -5.522 114.307 119.914 -0.143 0.000 3.040 262 V HA 0.715 4.841 4.120 0.010 0.000 0.312 262 V C 0.616 176.652 176.094 -0.096 0.000 1.115 262 V CA -0.377 61.863 62.300 -0.099 0.000 0.998 262 V CB 1.584 33.358 31.823 -0.081 0.000 1.042 262 V HN -0.088 nan 8.190 nan 0.000 0.433 263 A N 2.265 125.044 122.820 -0.068 0.000 1.897 263 A HA 0.321 4.647 4.320 0.010 0.000 0.215 263 A C 1.333 178.884 177.584 -0.055 0.000 1.181 263 A CA 1.742 53.744 52.037 -0.058 0.000 0.620 263 A CB -0.487 18.489 19.000 -0.039 0.000 0.821 263 A HN 1.815 nan 8.150 nan 0.000 0.443 264 T N -2.290 112.237 114.554 -0.045 0.000 2.903 264 T HA 0.451 4.807 4.350 0.010 0.000 0.299 264 T C -0.718 173.966 174.700 -0.027 0.000 1.093 264 T CA 0.015 62.096 62.100 -0.031 0.000 1.002 264 T CB 1.893 70.754 68.868 -0.012 0.000 1.127 264 T HN 0.182 nan 8.240 nan 0.000 0.488 265 D N 0.857 121.253 120.400 -0.006 0.000 2.395 265 D HA 0.134 4.780 4.640 0.010 0.000 0.226 265 D C 0.265 176.586 176.300 0.035 0.000 1.146 265 D CA -0.302 53.711 54.000 0.022 0.000 0.830 265 D CB -0.640 40.207 40.800 0.079 0.000 0.958 265 D HN 0.528 nan 8.370 nan 0.000 0.501 266 T N 0.893 115.459 114.554 0.020 0.000 2.934 266 T HA 0.281 4.637 4.350 0.010 0.000 0.306 266 T C 0.357 175.065 174.700 0.014 0.000 1.042 266 T CA 0.129 62.240 62.100 0.018 0.000 1.145 266 T CB 0.661 69.536 68.868 0.011 0.000 0.982 266 T HN 0.099 nan 8.240 nan 0.000 0.544 267 L N 2.156 123.388 121.223 0.014 0.000 2.257 267 L HA 0.619 4.965 4.340 0.010 0.000 0.257 267 L C 0.378 177.252 176.870 0.007 0.000 1.033 267 L CA -1.184 53.661 54.840 0.009 0.000 0.835 267 L CB 1.528 43.592 42.059 0.008 0.000 1.398 267 L HN 0.403 nan 8.230 nan 0.000 0.429 268 R N 0.531 121.033 120.500 0.004 0.000 2.368 268 R HA 0.551 4.897 4.340 0.010 0.000 0.302 268 R C -0.983 175.319 176.300 0.002 0.000 1.002 268 R CA -0.781 55.322 56.100 0.004 0.000 0.929 268 R CB 1.018 31.321 30.300 0.005 0.000 1.073 268 R HN 0.421 nan 8.270 nan 0.000 0.464 269 L N 4.792 126.017 121.223 0.002 0.000 2.559 269 L HA 0.001 4.347 4.340 0.010 0.000 0.282 269 L C -0.953 175.916 176.870 -0.001 0.000 1.232 269 L CA -0.712 54.128 54.840 0.001 0.000 0.885 269 L CB 0.384 42.443 42.059 0.001 0.000 1.131 269 L HN 0.508 nan 8.230 nan 0.000 0.498 270 P HA 0.044 nan 4.420 nan 0.000 0.255 270 P C -0.112 177.188 177.300 0.000 0.000 1.301 270 P CA 0.202 63.302 63.100 -0.000 0.000 0.817 270 P CB 0.388 32.088 31.700 0.000 0.000 1.259 271 M N 0.994 120.593 119.600 -0.001 0.000 2.235 271 M HA 0.221 4.707 4.480 0.010 0.000 0.351 271 M C 0.772 177.072 176.300 0.000 0.000 1.178 271 M CA 0.366 55.666 55.300 -0.001 0.000 1.143 271 M CB 0.768 33.367 32.600 -0.003 0.000 1.530 271 M HN -0.069 nan 8.290 nan 0.000 0.461 272 T N 0.704 115.257 114.554 -0.001 0.000 2.924 272 T HA 0.721 5.077 4.350 0.010 0.000 0.291 272 T C -2.744 171.956 174.700 -0.000 0.000 1.045 272 T CA -2.079 60.021 62.100 -0.001 0.000 1.015 272 T CB 1.373 70.239 68.868 -0.004 0.000 1.103 272 T HN 0.296 nan 8.240 nan 0.000 0.496 273 P HA 0.144 nan 4.420 nan 0.000 0.265 273 P C 0.208 177.499 177.300 -0.015 0.000 1.187 273 P CA -0.442 62.664 63.100 0.010 0.000 0.766 273 P CB 0.239 31.947 31.700 0.013 0.000 0.820 274 I N 2.080 122.636 120.570 -0.023 0.000 2.845 274 I HA -0.065 4.111 4.170 0.010 0.000 0.296 274 I C 0.906 176.949 176.117 -0.123 0.000 1.216 274 I CA 0.412 61.653 61.300 -0.098 0.000 1.438 274 I CB 0.449 38.334 38.000 -0.191 0.000 1.342 274 I HN 0.450 nan 8.210 nan 0.000 0.577 275 T N 2.140 116.619 114.554 -0.125 0.000 2.860 275 T HA 0.090 4.446 4.350 0.010 0.000 0.299 275 T C 0.868 175.468 174.700 -0.168 0.000 1.045 275 T CA -0.583 61.448 62.100 -0.114 0.000 1.071 275 T CB 0.950 69.767 68.868 -0.086 0.000 0.985 275 T HN 0.600 nan 8.240 nan 0.000 0.537 276 D N 0.688 121.011 120.400 -0.128 0.000 2.149 276 D HA -0.116 4.530 4.640 0.010 0.000 0.198 276 D C 2.213 178.419 176.300 -0.157 0.000 0.990 276 D CA 1.674 55.592 54.000 -0.137 0.000 0.839 276 D CB -0.521 40.231 40.800 -0.080 0.000 0.948 276 D HN 0.650 nan 8.370 nan 0.000 0.460 277 S N -0.431 115.195 115.700 -0.124 0.000 2.402 277 S HA -0.048 4.428 4.470 0.010 0.000 0.229 277 S C 2.106 176.616 174.600 -0.149 0.000 1.021 277 S CA 1.564 59.696 58.200 -0.113 0.000 0.974 277 S CB -0.422 62.733 63.200 -0.075 0.000 0.800 277 S HN 0.285 nan 8.310 nan 0.000 0.484 278 G N 1.334 110.027 108.800 -0.179 0.000 2.421 278 G HA2 -0.187 3.779 3.960 0.010 0.000 0.216 278 G HA3 -0.187 3.779 3.960 0.010 0.000 0.216 278 G C 1.580 176.255 174.900 -0.375 0.000 1.171 278 G CA 0.665 45.633 45.100 -0.220 0.000 0.775 278 G HN 0.514 nan 8.290 nan 0.000 0.543 279 R N 0.032 120.193 120.500 -0.566 0.000 2.115 279 R HA -0.122 4.224 4.340 0.010 0.000 0.239 279 R C 2.663 178.598 176.300 -0.608 0.000 1.133 279 R CA 1.805 57.299 56.100 -1.009 0.000 0.935 279 R CB -0.181 29.623 30.300 -0.828 0.000 0.853 279 R HN 0.231 nan 8.270 nan 0.000 0.433 280 E N -0.334 119.680 120.200 -0.310 0.000 2.077 280 E HA -0.140 4.216 4.350 0.010 0.000 0.193 280 E C 2.070 178.610 176.600 -0.100 0.000 0.989 280 E CA 1.589 57.901 56.400 -0.146 0.000 0.800 280 E CB -0.524 29.121 29.700 -0.092 0.000 0.746 280 E HN 0.357 nan 8.360 nan 0.000 0.452 281 T N 1.200 115.684 114.554 -0.117 0.000 2.684 281 T HA -0.118 4.238 4.350 0.010 0.000 0.267 281 T C 2.100 176.775 174.700 -0.041 0.000 1.036 281 T CA 1.638 63.697 62.100 -0.068 0.000 1.148 281 T CB -0.267 68.559 68.868 -0.070 0.000 0.863 281 T HN -0.003 nan 8.240 nan 0.000 0.436 282 V N 1.206 121.072 119.914 -0.079 0.000 2.548 282 V HA -0.067 4.059 4.120 0.010 0.000 0.249 282 V C 2.528 178.716 176.094 0.158 0.000 1.055 282 V CA 1.442 63.764 62.300 0.037 0.000 1.065 282 V CB -0.641 31.220 31.823 0.064 0.000 0.681 282 V HN 0.346 nan 8.190 nan 0.000 0.462 283 R N 0.720 121.307 120.500 0.145 0.000 2.073 283 R HA -0.179 4.167 4.340 0.010 0.000 0.234 283 R C 2.361 178.741 176.300 0.134 0.000 1.134 283 R CA 1.752 57.994 56.100 0.237 0.000 0.952 283 R CB -0.526 29.907 30.300 0.222 0.000 0.850 283 R HN 0.449 nan 8.270 nan 0.000 0.433 284 A N 0.798 123.665 122.820 0.078 0.000 1.892 284 A HA -0.210 4.116 4.320 0.010 0.000 0.218 284 A C 2.384 180.023 177.584 0.091 0.000 1.188 284 A CA 2.094 54.173 52.037 0.070 0.000 0.631 284 A CB -0.951 18.072 19.000 0.039 0.000 0.822 284 A HN 0.591 nan 8.150 nan 0.000 0.447 285 A N -0.665 122.199 122.820 0.074 0.000 1.930 285 A HA 0.051 4.377 4.320 0.010 0.000 0.217 285 A C 2.166 179.810 177.584 0.101 0.000 1.175 285 A CA 1.356 53.432 52.037 0.064 0.000 0.627 285 A CB -0.546 18.474 19.000 0.034 0.000 0.815 285 A HN 0.473 nan 8.150 nan 0.000 0.443 286 L N -0.549 120.740 121.223 0.109 0.000 2.046 286 L HA -0.207 4.139 4.340 0.010 0.000 0.208 286 L C 2.651 179.574 176.870 0.088 0.000 1.077 286 L CA 1.897 56.794 54.840 0.096 0.000 0.747 286 L CB -0.388 41.733 42.059 0.103 0.000 0.896 286 L HN 0.437 nan 8.230 nan 0.000 0.432 287 K N -0.729 119.729 120.400 0.097 0.000 2.026 287 K HA -0.257 4.069 4.320 0.010 0.000 0.208 287 K C 2.318 178.969 176.600 0.085 0.000 1.048 287 K CA 1.360 57.693 56.287 0.078 0.000 0.929 287 K CB -0.279 32.266 32.500 0.074 0.000 0.713 287 K HN 0.331 nan 8.250 nan 0.000 0.439 288 H N 0.078 119.160 119.070 0.020 0.000 2.426 288 H HA -0.121 4.441 4.556 0.009 0.000 0.298 288 H C 1.206 176.539 175.328 0.007 0.000 1.107 288 H CA 1.736 57.792 56.048 0.013 0.000 1.298 288 H CB 0.169 29.938 29.762 0.013 0.000 1.377 288 H HN 0.336 nan 8.280 nan 0.000 0.519 289 A N -0.563 122.347 122.820 0.151 0.000 2.275 289 A HA 0.292 4.618 4.320 0.010 0.000 0.212 289 A C 1.787 179.390 177.584 0.032 0.000 1.201 289 A CA 0.875 52.968 52.037 0.094 0.000 0.843 289 A CB -0.298 18.749 19.000 0.079 0.000 0.873 289 A HN 0.587 nan 8.150 nan 0.000 0.492 290 G N -0.925 107.885 108.800 0.016 0.000 2.160 290 G HA2 -0.247 3.719 3.960 0.010 0.000 0.244 290 G HA3 -0.247 3.719 3.960 0.010 0.000 0.244 290 G C 0.574 175.481 174.900 0.013 0.000 1.022 290 G CA 0.594 45.696 45.100 0.002 0.000 0.741 290 G HN 0.484 nan 8.290 nan 0.000 0.508 291 L N -1.457 119.779 121.223 0.022 0.000 2.515 291 L HA 0.470 4.815 4.340 0.010 0.000 0.223 291 L C 1.732 178.603 176.870 0.001 0.000 1.079 291 L CA 0.164 55.013 54.840 0.015 0.000 0.857 291 L CB 0.024 42.096 42.059 0.022 0.000 1.050 291 L HN 0.240 nan 8.230 nan 0.000 0.476 292 L N 0.000 121.230 121.223 0.012 0.000 2.949 292 L HA 0.000 4.346 4.340 0.010 0.000 0.249 292 L CA 0.000 54.844 54.840 0.007 0.000 0.813 292 L CB 0.000 42.077 42.059 0.029 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502