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 3fca_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMERLIGSTP IVRLDSIDSR IXLKLEKNNP GGSVKDRPAL FMILDAEKRG DATA SEQUENCE LLKNGIVEPT SGNMGIAIAM IGAKRGHRVI LTMPETMSVE RRKVLKMLGA DATA SEQUENCE ELVLTPGELG MKGAVEKALE ISRETGAHML NQFENPYNVY SHQFTTGPEI DATA SEQUENCE LKQMDYQIDA FVAGVGTGGT ISGVGRVLKG FFGNGVKIVA VEPAKSPVLS DATA SEQUENCE GGQPGKHAIQ GIGAGFVPKI LDRSVIDEVI TVEDEEAYEM ARYLAKKEGL DATA SEQUENCE LVGISSGANV AAALKVAQKL GPDARVVTVA PDHAERYLSI L 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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 M N 1.302 120.918 119.600 0.026 0.000 2.200 2 M HA -0.038 4.441 4.480 -0.000 0.000 0.265 2 M C 1.364 177.692 176.300 0.047 0.000 1.066 2 M CA 1.873 57.196 55.300 0.038 0.000 1.127 2 M CB -1.321 31.306 32.600 0.046 0.000 1.379 2 M HN 0.323 nan 8.290 nan 0.000 0.420 3 E N 0.167 120.392 120.200 0.042 0.000 2.118 3 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 3 E C 2.154 178.782 176.600 0.047 0.000 0.992 3 E CA 1.226 57.655 56.400 0.047 0.000 0.804 3 E CB -0.180 29.537 29.700 0.028 0.000 0.741 3 E HN 0.447 nan 8.360 nan 0.000 0.458 4 R N -0.246 120.275 120.500 0.034 0.000 2.093 4 R HA 0.076 4.416 4.340 -0.000 0.000 0.224 4 R C 2.233 178.553 176.300 0.033 0.000 1.101 4 R CA 0.770 56.888 56.100 0.030 0.000 0.979 4 R CB -0.135 30.177 30.300 0.020 0.000 0.877 4 R HN 0.175 nan 8.270 nan 0.000 0.441 5 L N 0.663 121.906 121.223 0.033 0.000 2.270 5 L HA 0.079 4.419 4.340 -0.000 0.000 0.210 5 L C 0.836 177.730 176.870 0.039 0.000 1.104 5 L CA 0.308 55.167 54.840 0.031 0.000 0.804 5 L CB 0.016 42.090 42.059 0.027 0.000 0.937 5 L HN 0.078 nan 8.230 nan 0.000 0.450 6 I N 0.390 120.991 120.570 0.052 0.000 2.496 6 I HA 0.326 4.495 4.170 -0.000 0.000 0.285 6 I C 0.952 177.106 176.117 0.062 0.000 1.080 6 I CA 0.267 61.603 61.300 0.060 0.000 1.404 6 I CB 0.377 38.424 38.000 0.078 0.000 1.403 6 I HN 0.229 nan 8.210 nan 0.000 0.539 7 G N 3.626 112.456 108.800 0.051 0.000 2.627 7 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.214 7 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.214 7 G C 0.053 174.976 174.900 0.038 0.000 1.331 7 G CA -0.510 44.618 45.100 0.046 0.000 0.891 7 G HN 0.785 nan 8.290 nan 0.000 0.539 8 S N -0.770 114.950 115.700 0.033 0.000 3.559 8 S HA -0.125 4.345 4.470 -0.000 0.000 0.369 8 S C 0.756 175.368 174.600 0.020 0.000 0.987 8 S CA 2.469 60.683 58.200 0.024 0.000 1.187 8 S CB -2.111 61.103 63.200 0.024 0.000 0.914 8 S HN 2.330 nan 8.310 nan 0.000 0.480 9 T N -0.068 114.499 114.554 0.022 0.000 2.913 9 T HA 0.644 4.994 4.350 -0.000 0.000 0.287 9 T C -2.115 172.595 174.700 0.016 0.000 1.008 9 T CA -1.992 60.121 62.100 0.022 0.000 1.067 9 T CB 1.451 70.338 68.868 0.032 0.000 0.996 9 T HN 0.105 nan 8.240 nan 0.000 0.513 10 P HA 0.458 nan 4.420 nan 0.000 0.276 10 P C -0.653 176.655 177.300 0.013 0.000 1.244 10 P CA -0.643 62.462 63.100 0.010 0.000 0.801 10 P CB 0.819 32.524 31.700 0.009 0.000 1.006 11 I N 0.602 121.177 120.570 0.008 0.000 2.562 11 I HA 0.434 4.604 4.170 -0.000 0.000 0.301 11 I C 0.364 176.486 176.117 0.009 0.000 1.003 11 I CA -1.110 60.197 61.300 0.011 0.000 1.127 11 I CB 2.158 40.162 38.000 0.007 0.000 1.304 11 I HN 0.169 nan 8.210 nan 0.000 0.446 12 V N 2.507 122.429 119.914 0.012 0.000 3.040 12 V HA 0.634 4.753 4.120 -0.000 0.000 0.312 12 V C -0.621 175.480 176.094 0.012 0.000 1.115 12 V CA -0.969 61.337 62.300 0.011 0.000 0.998 12 V CB 2.046 33.876 31.823 0.012 0.000 1.042 12 V HN 0.810 nan 8.190 nan 0.000 0.433 13 R N 1.788 122.295 120.500 0.011 0.000 2.407 13 R HA 0.593 4.933 4.340 -0.000 0.000 0.303 13 R C -0.787 175.522 176.300 0.015 0.000 0.981 13 R CA -0.798 55.309 56.100 0.012 0.000 0.905 13 R CB 1.526 31.832 30.300 0.010 0.000 1.099 13 R HN 0.912 nan 8.270 nan 0.000 0.459 14 L N 5.198 126.431 121.223 0.017 0.000 2.536 14 L HA 0.106 4.446 4.340 -0.000 0.000 0.242 14 L C 0.635 177.522 176.870 0.030 0.000 1.280 14 L CA -0.323 54.532 54.840 0.026 0.000 1.221 14 L CB 0.302 42.378 42.059 0.029 0.000 1.449 14 L HN 0.586 nan 8.230 nan 0.000 0.405 15 D N 0.079 120.493 120.400 0.025 0.000 2.182 15 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 15 D C 1.741 178.062 176.300 0.035 0.000 0.986 15 D CA 1.338 55.352 54.000 0.024 0.000 0.847 15 D CB 0.355 41.165 40.800 0.017 0.000 0.942 15 D HN 0.340 nan 8.370 nan 0.000 0.467 16 S N -0.618 115.109 115.700 0.046 0.000 2.593 16 S HA 0.169 4.639 4.470 -0.000 0.000 0.217 16 S C 1.865 176.546 174.600 0.136 0.000 0.966 16 S CA -0.069 58.173 58.200 0.069 0.000 0.914 16 S CB 0.702 63.925 63.200 0.039 0.000 0.776 16 S HN 0.258 nan 8.310 nan 0.000 0.523 17 I N 0.072 120.710 120.570 0.113 0.000 3.345 17 I HA 0.246 4.416 4.170 -0.000 0.000 0.258 17 I C -0.114 176.026 176.117 0.039 0.000 1.134 17 I CA 0.281 61.646 61.300 0.108 0.000 1.457 17 I CB 0.611 38.675 38.000 0.108 0.000 1.425 17 I HN 0.097 nan 8.210 nan 0.000 0.461 18 D N 0.128 120.544 120.400 0.027 0.000 2.614 18 D HA 0.035 4.674 4.640 -0.000 0.000 0.203 18 D C 0.163 176.469 176.300 0.010 0.000 1.312 18 D CA 0.100 54.105 54.000 0.009 0.000 0.889 18 D CB 1.432 42.227 40.800 -0.007 0.000 1.615 18 D HN 0.078 nan 8.370 nan 0.000 0.567 19 S N 3.012 118.718 115.700 0.010 0.000 2.603 19 S HA -0.004 4.466 4.470 -0.000 0.000 0.229 19 S C 1.246 175.849 174.600 0.005 0.000 0.972 19 S CA 0.317 58.523 58.200 0.010 0.000 0.935 19 S CB -0.037 63.170 63.200 0.011 0.000 0.769 19 S HN 0.469 nan 8.310 nan 0.000 0.536 20 R N -0.134 120.366 120.500 0.000 0.000 2.280 20 R HA 0.417 4.756 4.340 -0.000 0.000 0.195 20 R C 0.294 176.590 176.300 -0.006 0.000 0.935 20 R CA 0.191 56.289 56.100 -0.003 0.000 1.033 20 R CB 0.005 30.300 30.300 -0.009 0.000 0.964 20 R HN 0.472 nan 8.270 nan 0.000 0.489 24 K N 5.018 125.445 120.400 0.045 0.000 2.276 24 K HA 0.570 4.890 4.320 -0.000 0.000 0.285 24 K C -0.919 175.707 176.600 0.043 0.000 1.062 24 K CA -0.374 55.941 56.287 0.046 0.000 0.918 24 K CB 0.549 33.088 32.500 0.066 0.000 1.055 24 K HN 0.715 nan 8.250 nan 0.000 0.477 25 L N 5.607 126.852 121.223 0.037 0.000 2.315 25 L HA 0.165 4.505 4.340 -0.000 0.000 0.278 25 L C 0.832 177.729 176.870 0.045 0.000 1.088 25 L CA -0.404 54.459 54.840 0.039 0.000 0.899 25 L CB 0.773 42.850 42.059 0.031 0.000 1.277 25 L HN 0.688 nan 8.230 nan 0.000 0.431 26 E N 2.224 122.456 120.200 0.055 0.000 2.482 26 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 26 E C 1.710 178.352 176.600 0.070 0.000 1.047 26 E CA 0.309 56.746 56.400 0.062 0.000 0.869 26 E CB 0.259 30.000 29.700 0.068 0.000 0.836 26 E HN 0.623 nan 8.360 nan 0.000 0.520 27 K N 0.418 120.865 120.400 0.079 0.000 2.362 27 K HA -0.056 4.264 4.320 -0.000 0.000 0.200 27 K C 1.149 177.779 176.600 0.049 0.000 1.046 27 K CA 0.930 57.277 56.287 0.100 0.000 0.952 27 K CB -0.081 32.500 32.500 0.135 0.000 0.753 27 K HN -0.116 nan 8.250 nan 0.000 0.466 28 N N 1.149 119.870 118.700 0.035 0.000 2.453 28 N HA -0.038 4.701 4.740 -0.000 0.000 0.183 28 N C -0.208 175.315 175.510 0.022 0.000 1.041 28 N CA 0.332 53.392 53.050 0.017 0.000 0.900 28 N CB -0.162 38.335 38.487 0.017 0.000 0.961 28 N HN 0.245 nan 8.380 nan 0.000 0.443 29 N N 1.113 119.835 118.700 0.037 0.000 2.441 29 N HA -0.004 4.736 4.740 -0.000 0.000 0.251 29 N C -1.554 173.976 175.510 0.034 0.000 1.242 29 N CA -0.794 52.280 53.050 0.039 0.000 0.898 29 N CB 0.520 39.038 38.487 0.051 0.000 1.100 29 N HN 0.116 nan 8.380 nan 0.000 0.443 30 P HA -0.088 nan 4.420 nan 0.000 0.220 30 P C 0.869 178.187 177.300 0.030 0.000 1.148 30 P CA 1.156 64.269 63.100 0.023 0.000 0.803 30 P CB 0.143 31.858 31.700 0.025 0.000 0.782 31 G N -1.064 107.762 108.800 0.044 0.000 3.042 31 G HA2 0.261 4.221 3.960 -0.000 0.000 0.212 31 G HA3 0.261 4.221 3.960 -0.000 0.000 0.212 31 G C 1.134 176.082 174.900 0.080 0.000 1.166 31 G CA 0.368 45.500 45.100 0.053 0.000 0.767 31 G HN 0.417 nan 8.290 nan 0.000 0.546 32 G N -0.509 108.344 108.800 0.088 0.000 2.153 32 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.252 32 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.252 32 G C 0.355 175.360 174.900 0.175 0.000 0.994 32 G CA 1.075 46.274 45.100 0.165 0.000 0.698 32 G HN 1.791 nan 8.290 nan 0.000 0.521 33 S N -2.981 112.783 115.700 0.105 0.000 2.615 33 S HA 0.597 5.066 4.470 -0.000 0.000 0.269 33 S C 0.741 175.386 174.600 0.075 0.000 1.161 33 S CA 0.504 58.757 58.200 0.088 0.000 0.817 33 S CB 1.370 64.612 63.200 0.071 0.000 1.131 33 S HN 1.404 nan 8.310 nan 0.000 0.467 34 V N 1.729 121.688 119.914 0.076 0.000 2.720 34 V HA -0.050 4.070 4.120 -0.000 0.000 0.256 34 V C 1.796 177.946 176.094 0.094 0.000 1.082 34 V CA 1.815 64.170 62.300 0.093 0.000 1.101 34 V CB -0.841 31.040 31.823 0.096 0.000 0.693 34 V HN 0.803 nan 8.190 nan 0.000 0.479 35 K N -0.027 120.414 120.400 0.068 0.000 2.504 35 K HA -0.061 4.259 4.320 -0.000 0.000 0.195 35 K C 1.551 178.175 176.600 0.039 0.000 1.036 35 K CA 0.911 57.228 56.287 0.050 0.000 0.984 35 K CB -0.451 32.069 32.500 0.033 0.000 0.788 35 K HN 0.521 nan 8.250 nan 0.000 0.488 36 D N 1.025 121.453 120.400 0.047 0.000 2.149 36 D HA -0.142 4.497 4.640 -0.000 0.000 0.198 36 D C 1.951 178.278 176.300 0.046 0.000 0.990 36 D CA 1.088 55.118 54.000 0.050 0.000 0.839 36 D CB 0.076 40.908 40.800 0.055 0.000 0.948 36 D HN 0.218 nan 8.370 nan 0.000 0.460 37 R N 0.338 120.837 120.500 -0.001 0.000 2.061 37 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 37 R C -0.521 175.709 176.300 -0.117 0.000 1.140 37 R CA 1.330 57.379 56.100 -0.085 0.000 0.940 37 R CB -1.459 28.689 30.300 -0.254 0.000 0.839 37 R HN 0.296 nan 8.270 nan 0.000 0.429 38 P HA -0.138 nan 4.420 nan 0.000 0.217 38 P C 1.011 178.347 177.300 0.061 0.000 1.150 38 P CA 1.833 64.878 63.100 -0.091 0.000 0.832 38 P CB -0.005 31.652 31.700 -0.072 0.000 0.787 39 A N 0.233 123.086 122.820 0.054 0.000 1.883 39 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 39 A C 2.283 179.937 177.584 0.116 0.000 1.186 39 A CA 1.805 53.885 52.037 0.073 0.000 0.624 39 A CB -1.739 17.295 19.000 0.056 0.000 0.822 39 A HN 0.177 nan 8.150 nan 0.000 0.444 40 L N -1.609 119.705 121.223 0.151 0.000 2.012 40 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 40 L C 2.218 179.230 176.870 0.236 0.000 1.073 40 L CA 2.101 57.052 54.840 0.185 0.000 0.748 40 L CB -0.780 41.411 42.059 0.219 0.000 0.891 40 L HN 0.333 nan 8.230 nan 0.000 0.431 41 F N -0.693 119.300 119.950 0.072 0.000 2.134 41 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 41 F C 2.434 178.298 175.800 0.108 0.000 1.097 41 F CA 1.701 59.793 58.000 0.155 0.000 1.264 41 F CB -0.565 38.569 39.000 0.222 0.000 1.001 41 F HN 0.075 nan 8.300 nan 0.000 0.479 42 M N -0.836 118.917 119.600 0.255 0.000 2.132 42 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 42 M C 2.251 178.551 176.300 -0.001 0.000 1.065 42 M CA 1.676 57.039 55.300 0.104 0.000 1.122 42 M CB -0.590 32.071 32.600 0.103 0.000 1.365 42 M HN 0.104 nan 8.290 nan 0.000 0.411 43 I N 0.200 120.782 120.570 0.019 0.000 2.252 43 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 43 I C 2.265 178.344 176.117 -0.065 0.000 1.102 43 I CA 1.119 62.400 61.300 -0.033 0.000 1.385 43 I CB -0.291 37.709 38.000 0.001 0.000 1.064 43 I HN 0.261 nan 8.210 nan 0.000 0.414 44 L N 0.326 121.519 121.223 -0.051 0.000 2.046 44 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 44 L C 2.249 179.024 176.870 -0.158 0.000 1.077 44 L CA 1.731 56.519 54.840 -0.087 0.000 0.747 44 L CB -0.670 41.321 42.059 -0.113 0.000 0.896 44 L HN 0.311 nan 8.230 nan 0.000 0.432 45 D N 0.027 120.269 120.400 -0.265 0.000 2.097 45 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 45 D C 2.146 178.277 176.300 -0.281 0.000 0.989 45 D CA 1.497 55.238 54.000 -0.432 0.000 0.827 45 D CB 0.113 40.311 40.800 -1.002 0.000 0.966 45 D HN 0.247 nan 8.370 nan 0.000 0.456 46 A N 0.190 122.875 122.820 -0.224 0.000 1.933 46 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 46 A C 2.130 179.594 177.584 -0.201 0.000 1.175 46 A CA 1.659 53.563 52.037 -0.223 0.000 0.628 46 A CB -0.687 18.205 19.000 -0.181 0.000 0.814 46 A HN 0.349 nan 8.150 nan 0.000 0.444 47 E N -0.445 119.666 120.200 -0.148 0.000 2.058 47 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 47 E C 2.118 178.673 176.600 -0.074 0.000 0.997 47 E CA 1.456 57.808 56.400 -0.081 0.000 0.801 47 E CB -0.152 29.541 29.700 -0.011 0.000 0.746 47 E HN 0.673 nan 8.360 nan 0.000 0.450 48 K N 1.093 121.439 120.400 -0.090 0.000 2.147 48 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 48 K C 1.636 178.191 176.600 -0.075 0.000 1.049 48 K CA 1.081 57.323 56.287 -0.075 0.000 0.936 48 K CB 0.073 32.522 32.500 -0.085 0.000 0.722 48 K HN -0.019 nan 8.250 nan 0.000 0.446 49 R N -0.417 120.021 120.500 -0.104 0.000 2.320 49 R HA 0.064 4.404 4.340 -0.000 0.000 0.211 49 R C 0.660 176.901 176.300 -0.098 0.000 0.931 49 R CA 0.490 56.532 56.100 -0.096 0.000 1.071 49 R CB 0.280 30.512 30.300 -0.114 0.000 1.025 49 R HN 0.447 nan 8.270 nan 0.000 0.495 50 G N 1.554 110.299 108.800 -0.092 0.000 2.249 50 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 50 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 50 G C 0.495 175.331 174.900 -0.106 0.000 1.036 50 G CA 0.066 45.120 45.100 -0.076 0.000 0.824 50 G HN 0.345 nan 8.290 nan 0.000 0.504 51 L N -1.088 120.023 121.223 -0.187 0.000 2.592 51 L HA 0.329 4.669 4.340 -0.000 0.000 0.227 51 L C 1.984 178.721 176.870 -0.222 0.000 1.127 51 L CA 0.135 54.802 54.840 -0.288 0.000 0.884 51 L CB 0.103 41.781 42.059 -0.635 0.000 1.065 51 L HN 0.297 nan 8.230 nan 0.000 0.457 52 L N -0.440 120.700 121.223 -0.139 0.000 2.872 52 L HA 0.127 4.467 4.340 -0.000 0.000 0.245 52 L C 1.515 178.393 176.870 0.013 0.000 1.211 52 L CA -0.235 54.551 54.840 -0.090 0.000 1.013 52 L CB -0.022 41.898 42.059 -0.231 0.000 1.326 52 L HN 0.095 nan 8.230 nan 0.000 0.525 53 K N 0.481 120.887 120.400 0.010 0.000 2.147 53 K HA -0.030 4.289 4.320 -0.000 0.000 0.205 53 K C 0.975 177.602 176.600 0.044 0.000 1.049 53 K CA 0.976 57.283 56.287 0.033 0.000 0.936 53 K CB -0.030 32.478 32.500 0.014 0.000 0.722 53 K HN 0.353 nan 8.250 nan 0.000 0.446 54 N N 0.178 118.902 118.700 0.041 0.000 2.238 54 N HA 0.100 4.840 4.740 -0.000 0.000 0.222 54 N C 0.528 176.070 175.510 0.054 0.000 1.133 54 N CA 0.669 53.745 53.050 0.044 0.000 0.854 54 N CB 1.293 39.801 38.487 0.036 0.000 1.041 54 N HN 0.253 nan 8.380 nan 0.000 0.510 55 G N 1.051 109.890 108.800 0.064 0.000 2.582 55 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.222 55 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.222 55 G C -1.003 173.921 174.900 0.040 0.000 1.311 55 G CA -0.819 44.321 45.100 0.066 0.000 0.915 55 G HN 0.115 nan 8.290 nan 0.000 0.528 56 I N -0.289 120.301 120.570 0.033 0.000 2.465 56 I HA 0.625 4.795 4.170 -0.000 0.000 0.291 56 I C 0.026 176.154 176.117 0.019 0.000 1.014 56 I CA -1.127 60.186 61.300 0.021 0.000 1.093 56 I CB 1.927 39.926 38.000 -0.000 0.000 1.267 56 I HN 0.569 nan 8.210 nan 0.000 0.431 57 V N 5.394 125.309 119.914 0.001 0.000 2.540 57 V HA 0.655 4.775 4.120 -0.000 0.000 0.302 57 V C -1.223 174.861 176.094 -0.015 0.000 1.035 57 V CA -0.089 62.210 62.300 -0.002 0.000 0.873 57 V CB 2.012 33.834 31.823 -0.002 0.000 0.992 57 V HN 0.840 nan 8.190 nan 0.000 0.428 58 E N 7.654 127.857 120.200 0.004 0.000 2.304 58 E HA 0.613 4.962 4.350 -0.000 0.000 0.277 58 E C -3.026 173.594 176.600 0.032 0.000 0.898 58 E CA -1.966 54.442 56.400 0.013 0.000 0.764 58 E CB 3.115 32.825 29.700 0.017 0.000 1.216 58 E HN 0.493 nan 8.360 nan 0.000 0.419 59 P HA 0.233 nan 4.420 nan 0.000 0.287 59 P C -0.932 176.427 177.300 0.099 0.000 1.294 59 P CA -0.316 62.823 63.100 0.066 0.000 0.776 59 P CB 1.136 32.877 31.700 0.067 0.000 0.889 60 T N 0.551 115.156 114.554 0.084 0.000 3.193 60 T HA 0.319 4.669 4.350 -0.000 0.000 0.332 60 T C 0.671 175.417 174.700 0.077 0.000 1.208 60 T CA -0.341 61.816 62.100 0.095 0.000 1.080 60 T CB 0.559 69.470 68.868 0.071 0.000 1.180 60 T HN 0.199 nan 8.240 nan 0.000 0.469 61 S N 2.366 118.119 115.700 0.088 0.000 2.556 61 S HA 0.487 4.957 4.470 -0.000 0.000 0.216 61 S C 1.075 175.715 174.600 0.066 0.000 0.970 61 S CA 0.191 58.433 58.200 0.070 0.000 0.912 61 S CB 0.473 63.715 63.200 0.070 0.000 0.790 61 S HN 1.009 nan 8.310 nan 0.000 0.504 62 G N 1.446 110.287 108.800 0.068 0.000 3.247 62 G HA2 0.355 4.315 3.960 -0.000 0.000 0.199 62 G HA3 0.355 4.315 3.960 -0.000 0.000 0.199 62 G C 0.107 175.035 174.900 0.046 0.000 1.172 62 G CA -0.508 44.632 45.100 0.065 0.000 0.844 62 G HN 0.126 nan 8.290 nan 0.000 0.619 63 N N -0.531 118.195 118.700 0.044 0.000 2.309 63 N HA -0.092 4.647 4.740 -0.000 0.000 0.182 63 N C 2.071 177.597 175.510 0.027 0.000 1.018 63 N CA 0.785 53.854 53.050 0.033 0.000 0.876 63 N CB -0.210 38.301 38.487 0.040 0.000 0.972 63 N HN 0.305 nan 8.380 nan 0.000 0.434 64 M N 1.055 120.666 119.600 0.019 0.000 2.149 64 M HA -0.044 4.436 4.480 -0.000 0.000 0.261 64 M C 1.859 178.173 176.300 0.023 0.000 1.064 64 M CA 1.372 56.679 55.300 0.012 0.000 1.102 64 M CB -0.943 31.650 32.600 -0.013 0.000 1.369 64 M HN 0.107 nan 8.290 nan 0.000 0.408 65 G N -0.090 108.727 108.800 0.028 0.000 2.440 65 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 65 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 65 G C 1.557 176.474 174.900 0.028 0.000 1.154 65 G CA 1.281 46.399 45.100 0.030 0.000 0.767 65 G HN 0.553 nan 8.290 nan 0.000 0.552 66 I N 1.410 121.995 120.570 0.025 0.000 2.179 66 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 66 I C 3.325 179.463 176.117 0.034 0.000 1.088 66 I CA 1.027 62.343 61.300 0.026 0.000 1.357 66 I CB -0.300 37.712 38.000 0.021 0.000 1.051 66 I HN 0.239 nan 8.210 nan 0.000 0.409 67 A N 1.176 124.018 122.820 0.036 0.000 1.883 67 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 67 A C 2.325 179.937 177.584 0.047 0.000 1.186 67 A CA 1.764 53.827 52.037 0.043 0.000 0.624 67 A CB -0.953 18.072 19.000 0.042 0.000 0.822 67 A HN 0.402 nan 8.150 nan 0.000 0.444 68 I N -0.381 120.215 120.570 0.042 0.000 2.179 68 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 68 I C 3.002 179.151 176.117 0.053 0.000 1.088 68 I CA 1.093 62.420 61.300 0.046 0.000 1.357 68 I CB -0.470 37.552 38.000 0.036 0.000 1.051 68 I HN 0.377 nan 8.210 nan 0.000 0.409 69 A N 0.658 123.504 122.820 0.044 0.000 1.908 69 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 69 A C 2.430 180.041 177.584 0.045 0.000 1.181 69 A CA 2.010 54.073 52.037 0.043 0.000 0.627 69 A CB -0.666 18.354 19.000 0.033 0.000 0.818 69 A HN 0.473 nan 8.150 nan 0.000 0.445 70 M N -0.461 119.164 119.600 0.043 0.000 2.077 70 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 70 M C 1.981 178.310 176.300 0.048 0.000 1.070 70 M CA 1.961 57.285 55.300 0.040 0.000 1.125 70 M CB -0.322 32.302 32.600 0.039 0.000 1.339 70 M HN 0.412 nan 8.290 nan 0.000 0.409 71 I N 0.106 120.712 120.570 0.060 0.000 2.226 71 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 71 I C 2.584 178.760 176.117 0.099 0.000 1.100 71 I CA 1.321 62.666 61.300 0.076 0.000 1.374 71 I CB -1.106 36.945 38.000 0.086 0.000 1.057 71 I HN 0.487 nan 8.210 nan 0.000 0.413 72 G N 0.645 109.514 108.800 0.114 0.000 2.440 72 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 72 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 72 G C 1.885 176.829 174.900 0.073 0.000 1.154 72 G CA 0.887 46.075 45.100 0.148 0.000 0.767 72 G HN 0.490 nan 8.290 nan 0.000 0.552 73 A N 0.854 123.703 122.820 0.048 0.000 1.865 73 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 73 A C 2.242 179.828 177.584 0.003 0.000 1.191 73 A CA 2.547 54.597 52.037 0.022 0.000 0.623 73 A CB -0.434 18.579 19.000 0.022 0.000 0.826 73 A HN 0.362 nan 8.150 nan 0.000 0.444 74 K N -0.066 120.339 120.400 0.008 0.000 2.057 74 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 74 K C 2.024 178.604 176.600 -0.034 0.000 1.050 74 K CA 1.563 57.847 56.287 -0.005 0.000 0.935 74 K CB -0.285 32.220 32.500 0.008 0.000 0.715 74 K HN 0.453 nan 8.250 nan 0.000 0.439 75 R N -1.257 119.216 120.500 -0.044 0.000 2.236 75 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 75 R C 0.553 176.682 176.300 -0.286 0.000 1.036 75 R CA 0.730 56.750 56.100 -0.134 0.000 1.001 75 R CB 0.134 30.385 30.300 -0.082 0.000 0.896 75 R HN 0.453 nan 8.270 nan 0.000 0.464 76 G N 1.397 110.071 108.800 -0.210 0.000 2.142 76 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.225 76 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.225 76 G C -0.480 174.278 174.900 -0.238 0.000 1.015 76 G CA -0.441 44.545 45.100 -0.191 0.000 0.716 76 G HN 0.339 nan 8.290 nan 0.000 0.508 77 H N -0.081 118.995 119.070 0.009 0.000 2.473 77 H HA 0.378 4.933 4.556 -0.000 0.000 0.327 77 H C 0.846 176.183 175.328 0.015 0.000 1.105 77 H CA -0.539 55.517 56.048 0.013 0.000 1.280 77 H CB 1.214 30.986 29.762 0.017 0.000 1.450 77 H HN 0.336 nan 8.280 nan 0.000 0.492 78 R N 2.534 123.120 120.500 0.143 0.000 2.449 78 R HA 0.164 4.504 4.340 -0.000 0.000 0.296 78 R C -1.161 175.192 176.300 0.088 0.000 1.047 78 R CA -0.132 56.021 56.100 0.088 0.000 1.018 78 R CB 0.124 30.464 30.300 0.067 0.000 0.962 78 R HN 0.293 nan 8.270 nan 0.000 0.428 79 V N 7.504 127.458 119.914 0.066 0.000 2.407 79 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 79 V C -0.117 176.000 176.094 0.038 0.000 1.018 79 V CA -0.648 61.684 62.300 0.053 0.000 0.842 79 V CB 1.643 33.500 31.823 0.056 0.000 0.996 79 V HN 0.654 nan 8.190 nan 0.000 0.426 80 I N 6.133 126.722 120.570 0.031 0.000 2.378 80 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 80 I C -0.619 175.512 176.117 0.023 0.000 0.992 80 I CA -0.349 60.966 61.300 0.025 0.000 1.154 80 I CB 1.577 39.590 38.000 0.022 0.000 1.315 80 I HN 0.343 nan 8.210 nan 0.000 0.448 81 L N 5.625 126.862 121.223 0.023 0.000 2.362 81 L HA 0.589 4.928 4.340 -0.000 0.000 0.275 81 L C 0.035 176.920 176.870 0.024 0.000 0.998 81 L CA -0.629 54.226 54.840 0.025 0.000 0.820 81 L CB 2.127 44.202 42.059 0.027 0.000 1.270 81 L HN 0.596 nan 8.230 nan 0.000 0.415 82 T N 0.793 115.363 114.554 0.026 0.000 2.859 82 T HA 0.795 5.145 4.350 -0.000 0.000 0.281 82 T C -0.520 174.199 174.700 0.032 0.000 1.005 82 T CA -0.661 61.455 62.100 0.025 0.000 1.025 82 T CB 2.053 70.933 68.868 0.021 0.000 0.977 82 T HN 0.609 nan 8.240 nan 0.000 0.458 83 M N 2.967 122.584 119.600 0.029 0.000 2.365 83 M HA 0.425 4.905 4.480 -0.000 0.000 0.288 83 M C -2.911 173.405 176.300 0.025 0.000 1.152 83 M CA -1.868 53.452 55.300 0.032 0.000 0.948 83 M CB 2.648 35.266 32.600 0.030 0.000 1.729 83 M HN 0.391 nan 8.290 nan 0.000 0.487 84 P HA 0.031 nan 4.420 nan 0.000 0.269 84 P C -0.238 177.072 177.300 0.017 0.000 1.209 84 P CA 0.105 63.216 63.100 0.019 0.000 0.776 84 P CB 0.378 32.089 31.700 0.018 0.000 0.876 85 E N 1.309 121.517 120.200 0.013 0.000 2.516 85 E HA -0.123 4.227 4.350 -0.000 0.000 0.199 85 E C 0.966 177.574 176.600 0.012 0.000 1.069 85 E CA 0.990 57.397 56.400 0.012 0.000 0.876 85 E CB -0.829 28.877 29.700 0.010 0.000 0.843 85 E HN 0.294 nan 8.360 nan 0.000 0.530 86 T N 0.413 114.974 114.554 0.012 0.000 3.163 86 T HA 0.050 4.400 4.350 -0.000 0.000 0.260 86 T C 0.763 175.473 174.700 0.017 0.000 1.156 86 T CA -0.092 62.016 62.100 0.012 0.000 1.072 86 T CB -0.228 68.645 68.868 0.009 0.000 0.937 86 T HN 0.055 nan 8.240 nan 0.000 0.528 87 M N 2.604 122.216 119.600 0.020 0.000 2.233 87 M HA 0.264 4.744 4.480 -0.000 0.000 0.350 87 M C 1.014 177.327 176.300 0.023 0.000 1.176 87 M CA -0.250 55.065 55.300 0.025 0.000 1.150 87 M CB 0.892 33.507 32.600 0.026 0.000 1.530 87 M HN 0.317 nan 8.290 nan 0.000 0.459 88 S N 1.681 117.398 115.700 0.028 0.000 2.566 88 S HA 0.113 4.583 4.470 -0.000 0.000 0.280 88 S C 1.304 175.910 174.600 0.011 0.000 1.343 88 S CA -0.314 57.900 58.200 0.024 0.000 1.036 88 S CB 0.296 63.515 63.200 0.032 0.000 0.866 88 S HN 0.617 nan 8.310 nan 0.000 0.526 89 V N -0.025 119.894 119.914 0.009 0.000 2.594 89 V HA -0.124 3.995 4.120 -0.000 0.000 0.253 89 V C 2.176 178.267 176.094 -0.005 0.000 1.069 89 V CA 1.789 64.091 62.300 0.004 0.000 1.082 89 V CB -1.444 30.382 31.823 0.006 0.000 0.680 89 V HN 0.918 nan 8.190 nan 0.000 0.469 90 E N 0.540 120.732 120.200 -0.013 0.000 2.038 90 E HA -0.210 4.139 4.350 -0.000 0.000 0.195 90 E C 2.525 179.099 176.600 -0.043 0.000 1.000 90 E CA 1.751 58.131 56.400 -0.035 0.000 0.803 90 E CB -0.236 29.425 29.700 -0.064 0.000 0.750 90 E HN 0.540 nan 8.360 nan 0.000 0.448 91 R N 0.524 120.999 120.500 -0.042 0.000 2.075 91 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 91 R C 2.428 178.719 176.300 -0.014 0.000 1.126 91 R CA 0.904 56.982 56.100 -0.037 0.000 0.963 91 R CB -0.147 30.138 30.300 -0.025 0.000 0.858 91 R HN 0.105 nan 8.270 nan 0.000 0.435 92 R N 0.563 121.060 120.500 -0.005 0.000 2.091 92 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 92 R C 2.262 178.563 176.300 0.001 0.000 1.136 92 R CA 1.639 57.740 56.100 0.002 0.000 0.959 92 R CB -0.242 30.061 30.300 0.005 0.000 0.856 92 R HN -0.041 nan 8.270 nan 0.000 0.437 93 K N 0.791 121.189 120.400 -0.003 0.000 2.026 93 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 93 K C 1.855 178.454 176.600 -0.001 0.000 1.048 93 K CA 1.507 57.792 56.287 -0.002 0.000 0.929 93 K CB -0.364 32.134 32.500 -0.004 0.000 0.713 93 K HN -0.021 nan 8.250 nan 0.000 0.439 94 V N 1.229 121.139 119.914 -0.006 0.000 2.295 94 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 94 V C 2.358 178.455 176.094 0.005 0.000 1.049 94 V CA 1.912 64.211 62.300 -0.002 0.000 1.024 94 V CB -0.510 31.308 31.823 -0.009 0.000 0.648 94 V HN 0.282 nan 8.190 nan 0.000 0.447 95 L N -0.456 120.770 121.223 0.004 0.000 2.079 95 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 95 L C 2.603 179.481 176.870 0.012 0.000 1.081 95 L CA 1.633 56.480 54.840 0.011 0.000 0.752 95 L CB -0.535 41.531 42.059 0.012 0.000 0.896 95 L HN 0.263 nan 8.230 nan 0.000 0.433 96 K N 0.132 120.538 120.400 0.010 0.000 2.097 96 K HA -0.083 4.236 4.320 -0.000 0.000 0.205 96 K C 2.097 178.703 176.600 0.010 0.000 1.050 96 K CA 1.325 57.618 56.287 0.010 0.000 0.938 96 K CB -0.128 32.377 32.500 0.008 0.000 0.718 96 K HN 0.118 nan 8.250 nan 0.000 0.442 97 M N -0.119 119.486 119.600 0.008 0.000 2.144 97 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 97 M C 1.423 177.729 176.300 0.010 0.000 1.067 97 M CA 1.510 56.815 55.300 0.008 0.000 1.095 97 M CB -0.284 32.321 32.600 0.007 0.000 1.365 97 M HN 0.068 nan 8.290 nan 0.000 0.406 98 L N -0.547 120.684 121.223 0.013 0.000 2.591 98 L HA 0.153 4.493 4.340 -0.000 0.000 0.228 98 L C 1.254 178.135 176.870 0.019 0.000 1.133 98 L CA 0.078 54.928 54.840 0.017 0.000 0.880 98 L CB -0.541 41.531 42.059 0.021 0.000 1.033 98 L HN 0.611 nan 8.230 nan 0.000 0.450 99 G N 0.376 109.186 108.800 0.016 0.000 2.160 99 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 99 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 99 G C 0.412 175.325 174.900 0.021 0.000 1.008 99 G CA 0.140 45.251 45.100 0.017 0.000 0.724 99 G HN 0.518 nan 8.290 nan 0.000 0.514 100 A N -0.355 122.479 122.820 0.023 0.000 2.407 100 A HA 0.604 4.923 4.320 -0.000 0.000 0.248 100 A C 0.473 178.069 177.584 0.021 0.000 1.082 100 A CA 0.096 52.148 52.037 0.025 0.000 0.785 100 A CB 0.359 19.375 19.000 0.026 0.000 1.020 100 A HN 0.539 nan 8.150 nan 0.000 0.489 101 E N 0.862 121.075 120.200 0.023 0.000 2.167 101 E HA 0.373 4.723 4.350 -0.000 0.000 0.284 101 E C -1.389 175.222 176.600 0.019 0.000 1.016 101 E CA -0.483 55.929 56.400 0.019 0.000 0.817 101 E CB 0.997 30.709 29.700 0.019 0.000 1.080 101 E HN 0.375 nan 8.360 nan 0.000 0.397 102 L N 3.658 124.891 121.223 0.016 0.000 2.264 102 L HA 0.210 4.549 4.340 -0.000 0.000 0.289 102 L C -0.599 176.280 176.870 0.015 0.000 1.044 102 L CA -0.469 54.381 54.840 0.016 0.000 0.807 102 L CB 1.503 43.571 42.059 0.015 0.000 1.192 102 L HN 0.345 nan 8.230 nan 0.000 0.425 103 V N 5.663 125.587 119.914 0.016 0.000 2.313 103 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 103 V C 0.124 176.227 176.094 0.014 0.000 1.017 103 V CA -0.610 61.699 62.300 0.014 0.000 0.823 103 V CB 1.050 32.881 31.823 0.014 0.000 1.010 103 V HN 0.469 nan 8.190 nan 0.000 0.443 104 L N 5.471 126.702 121.223 0.013 0.000 2.276 104 L HA 0.581 4.920 4.340 -0.000 0.000 0.286 104 L C 0.745 177.621 176.870 0.011 0.000 1.061 104 L CA -0.080 54.768 54.840 0.013 0.000 0.807 104 L CB 1.424 43.489 42.059 0.011 0.000 1.177 104 L HN 0.735 nan 8.230 nan 0.000 0.429 105 T N 0.560 115.121 114.554 0.012 0.000 2.940 105 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 105 T C -2.676 172.029 174.700 0.008 0.000 1.033 105 T CA -2.574 59.532 62.100 0.009 0.000 1.033 105 T CB 1.652 70.526 68.868 0.010 0.000 1.079 105 T HN 0.187 nan 8.240 nan 0.000 0.496 106 P HA 0.142 nan 4.420 nan 0.000 0.262 106 P C 1.106 178.409 177.300 0.005 0.000 1.182 106 P CA 0.198 63.301 63.100 0.005 0.000 0.761 106 P CB 0.178 31.880 31.700 0.003 0.000 0.795 107 G N 4.143 112.946 108.800 0.005 0.000 2.798 107 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.202 107 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.202 107 G C 1.079 175.981 174.900 0.004 0.000 1.432 107 G CA 0.740 45.843 45.100 0.005 0.000 0.861 107 G HN 0.534 nan 8.290 nan 0.000 0.598 108 E N 1.097 121.297 120.200 0.002 0.000 2.136 108 E HA -0.292 4.057 4.350 -0.000 0.000 0.208 108 E C 2.268 178.868 176.600 0.000 0.000 1.035 108 E CA 1.296 57.696 56.400 -0.000 0.000 0.838 108 E CB -1.235 28.465 29.700 -0.001 0.000 0.748 108 E HN 0.468 nan 8.360 nan 0.000 0.459 109 L N -0.121 121.102 121.223 0.001 0.000 2.270 109 L HA -0.354 3.985 4.340 -0.000 0.000 0.250 109 L C 1.449 178.321 176.870 0.003 0.000 1.104 109 L CA 2.738 57.579 54.840 0.001 0.000 0.833 109 L CB -1.014 41.046 42.059 0.001 0.000 0.963 109 L HN 0.609 nan 8.230 nan 0.000 0.432 110 G N -3.922 104.881 108.800 0.006 0.000 2.250 110 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.196 110 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.196 110 G C 0.054 174.964 174.900 0.018 0.000 1.308 110 G CA 0.084 45.190 45.100 0.011 0.000 1.207 110 G HN 0.281 nan 8.290 nan 0.000 0.505 111 M N 0.073 119.690 119.600 0.028 0.000 2.254 111 M HA 0.069 4.549 4.480 -0.000 0.000 0.265 111 M C 2.344 178.656 176.300 0.020 0.000 1.066 111 M CA 1.764 57.088 55.300 0.040 0.000 1.123 111 M CB -1.053 31.589 32.600 0.071 0.000 1.388 111 M HN 0.564 nan 8.290 nan 0.000 0.425 112 K N 0.213 120.614 120.400 0.002 0.000 2.044 112 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 112 K C 1.927 178.519 176.600 -0.014 0.000 1.049 112 K CA 1.877 58.150 56.287 -0.022 0.000 0.927 112 K CB -0.750 31.731 32.500 -0.031 0.000 0.713 112 K HN 0.389 nan 8.250 nan 0.000 0.443 113 G N -0.233 108.564 108.800 -0.005 0.000 2.442 113 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 113 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 113 G C 1.556 176.458 174.900 0.003 0.000 1.141 113 G CA 1.071 46.170 45.100 -0.002 0.000 0.763 113 G HN 0.449 nan 8.290 nan 0.000 0.554 114 A N -0.011 122.816 122.820 0.011 0.000 1.898 114 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 114 A C 2.609 180.202 177.584 0.015 0.000 1.181 114 A CA 1.685 53.733 52.037 0.018 0.000 0.620 114 A CB -0.550 18.470 19.000 0.033 0.000 0.819 114 A HN 0.246 nan 8.150 nan 0.000 0.442 115 V N -0.003 119.916 119.914 0.009 0.000 2.295 115 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 115 V C 2.584 178.671 176.094 -0.012 0.000 1.049 115 V CA 2.419 64.718 62.300 -0.002 0.000 1.024 115 V CB -0.814 30.993 31.823 -0.026 0.000 0.648 115 V HN 0.526 nan 8.190 nan 0.000 0.447 116 E N 0.100 120.291 120.200 -0.016 0.000 2.085 116 E HA -0.235 4.114 4.350 -0.000 0.000 0.194 116 E C 2.130 178.725 176.600 -0.009 0.000 0.994 116 E CA 1.433 57.824 56.400 -0.016 0.000 0.801 116 E CB -0.342 29.349 29.700 -0.016 0.000 0.743 116 E HN 0.477 nan 8.360 nan 0.000 0.453 117 K N 0.178 120.576 120.400 -0.003 0.000 2.097 117 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 117 K C 1.806 178.406 176.600 0.000 0.000 1.050 117 K CA 1.318 57.605 56.287 -0.000 0.000 0.938 117 K CB -0.435 32.068 32.500 0.004 0.000 0.718 117 K HN 0.102 nan 8.250 nan 0.000 0.442 118 A N 0.681 123.501 122.820 0.000 0.000 1.902 118 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 118 A C 2.172 179.750 177.584 -0.010 0.000 1.181 118 A CA 1.547 53.583 52.037 -0.002 0.000 0.623 118 A CB -0.701 18.300 19.000 0.001 0.000 0.818 118 A HN 0.315 nan 8.150 nan 0.000 0.443 119 L N 0.026 121.241 121.223 -0.013 0.000 2.046 119 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 119 L C 2.777 179.642 176.870 -0.010 0.000 1.077 119 L CA 1.900 56.730 54.840 -0.016 0.000 0.747 119 L CB -0.712 41.335 42.059 -0.019 0.000 0.896 119 L HN 0.684 nan 8.230 nan 0.000 0.432 120 E N 0.445 120.641 120.200 -0.006 0.000 2.107 120 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 120 E C 2.208 178.809 176.600 0.001 0.000 0.982 120 E CA 1.162 57.560 56.400 -0.003 0.000 0.809 120 E CB -0.387 29.312 29.700 -0.002 0.000 0.756 120 E HN 0.497 nan 8.360 nan 0.000 0.459 121 I N 1.721 122.292 120.570 0.001 0.000 2.286 121 I HA -0.262 3.907 4.170 -0.000 0.000 0.248 121 I C 2.781 178.901 176.117 0.006 0.000 1.115 121 I CA 1.195 62.498 61.300 0.005 0.000 1.392 121 I CB -0.287 37.717 38.000 0.006 0.000 1.065 121 I HN 0.165 nan 8.210 nan 0.000 0.418 122 S N 0.665 116.365 115.700 0.000 0.000 2.356 122 S HA -0.177 4.292 4.470 -0.000 0.000 0.223 122 S C 2.208 176.815 174.600 0.010 0.000 1.032 122 S CA 1.342 59.544 58.200 0.002 0.000 1.005 122 S CB -0.129 63.062 63.200 -0.014 0.000 0.867 122 S HN 0.315 nan 8.310 nan 0.000 0.449 123 R N 0.635 121.139 120.500 0.006 0.000 2.073 123 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 123 R C 2.356 178.663 176.300 0.010 0.000 1.134 123 R CA 1.639 57.745 56.100 0.009 0.000 0.952 123 R CB -0.349 29.954 30.300 0.005 0.000 0.850 123 R HN 0.590 nan 8.270 nan 0.000 0.433 124 E N -0.341 119.864 120.200 0.009 0.000 2.158 124 E HA -0.095 4.254 4.350 -0.000 0.000 0.191 124 E C 1.758 178.365 176.600 0.012 0.000 0.982 124 E CA 1.682 58.088 56.400 0.009 0.000 0.823 124 E CB 0.040 29.745 29.700 0.008 0.000 0.766 124 E HN 0.461 nan 8.360 nan 0.000 0.468 125 T N -3.644 110.918 114.554 0.015 0.000 2.990 125 T HA 0.340 4.690 4.350 -0.000 0.000 0.250 125 T C 1.577 176.291 174.700 0.023 0.000 1.041 125 T CA 0.590 62.701 62.100 0.018 0.000 1.010 125 T CB 0.816 69.695 68.868 0.019 0.000 1.003 125 T HN 0.248 nan 8.240 nan 0.000 0.499 126 G N 1.710 110.524 108.800 0.025 0.000 2.179 126 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.260 126 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.260 126 G C 0.400 175.328 174.900 0.047 0.000 0.977 126 G CA -0.006 45.114 45.100 0.033 0.000 0.641 126 G HN 1.257 nan 8.290 nan 0.000 0.533 127 A N -0.023 122.822 122.820 0.042 0.000 2.531 127 A HA 0.502 4.822 4.320 -0.000 0.000 0.236 127 A C 0.264 177.890 177.584 0.070 0.000 1.062 127 A CA 0.847 52.915 52.037 0.051 0.000 0.760 127 A CB 0.130 19.150 19.000 0.033 0.000 0.995 127 A HN 1.290 nan 8.150 nan 0.000 0.501 128 H N 1.804 120.864 119.070 -0.017 0.000 2.517 128 H HA 0.505 5.060 4.556 -0.000 0.000 0.317 128 H C -0.143 175.174 175.328 -0.017 0.000 1.080 128 H CA -0.405 55.630 56.048 -0.021 0.000 1.301 128 H CB 0.695 30.434 29.762 -0.039 0.000 1.425 128 H HN 0.658 nan 8.280 nan 0.000 0.471 129 M N 6.498 125.764 119.600 -0.557 0.000 2.120 129 M HA 0.130 4.610 4.480 -0.000 0.000 0.354 129 M C 0.089 176.062 176.300 -0.545 0.000 1.287 129 M CA -0.200 54.859 55.300 -0.401 0.000 1.103 129 M CB 0.509 32.970 32.600 -0.232 0.000 1.623 129 M HN 0.797 nan 8.290 nan 0.000 0.471 130 L N 2.942 124.034 121.223 -0.219 0.000 2.217 130 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 130 L C 0.832 177.683 176.870 -0.033 0.000 1.107 130 L CA 0.078 54.874 54.840 -0.073 0.000 0.783 130 L CB -0.505 41.558 42.059 0.007 0.000 0.919 130 L HN 0.865 nan 8.230 nan 0.000 0.442 131 N N 1.483 120.166 118.700 -0.027 0.000 2.584 131 N HA -0.240 4.500 4.740 -0.000 0.000 0.291 131 N C 1.119 176.670 175.510 0.067 0.000 1.203 131 N CA 0.827 53.904 53.050 0.045 0.000 0.735 131 N CB -0.029 38.484 38.487 0.043 0.000 0.936 131 N HN 0.580 nan 8.380 nan 0.000 0.549 132 Q N 0.384 120.204 119.800 0.034 0.000 2.226 132 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 132 Q C 1.109 177.028 176.000 -0.134 0.000 0.975 132 Q CA 1.464 57.216 55.803 -0.085 0.000 0.866 132 Q CB -0.279 28.339 28.738 -0.200 0.000 0.915 132 Q HN 0.616 nan 8.270 nan 0.000 0.440 133 F N 0.941 120.937 119.950 0.076 0.000 2.780 133 F HA 0.137 4.663 4.527 -0.000 0.000 0.299 133 F C 1.410 177.255 175.800 0.075 0.000 1.146 133 F CA 0.699 58.765 58.000 0.109 0.000 1.428 133 F CB 0.412 39.539 39.000 0.212 0.000 1.115 133 F HN 0.121 nan 8.300 nan 0.000 0.583 134 E N -1.633 118.677 120.200 0.183 0.000 2.571 134 E HA 0.042 4.391 4.350 -0.000 0.000 0.222 134 E C 0.197 176.833 176.600 0.060 0.000 0.904 134 E CA -0.165 56.302 56.400 0.112 0.000 1.157 134 E CB 0.288 30.045 29.700 0.094 0.000 1.158 134 E HN -0.023 nan 8.360 nan 0.000 0.540 135 N N 2.549 121.278 118.700 0.049 0.000 2.408 135 N HA 0.055 4.795 4.740 -0.000 0.000 0.257 135 N C -1.690 173.803 175.510 -0.028 0.000 1.064 135 N CA -1.751 51.328 53.050 0.049 0.000 0.952 135 N CB 1.287 39.818 38.487 0.073 0.000 1.093 135 N HN -0.090 nan 8.380 nan 0.000 0.490 136 P HA -0.117 nan 4.420 nan 0.000 0.223 136 P C 0.798 177.602 177.300 -0.828 0.000 1.151 136 P CA 1.060 63.882 63.100 -0.463 0.000 0.787 136 P CB 0.063 31.473 31.700 -0.484 0.000 0.788 137 Y N 0.459 120.529 120.300 -0.384 0.000 2.497 137 Y HA -0.135 4.414 4.550 -0.000 0.000 0.292 137 Y C 2.627 178.479 175.900 -0.081 0.000 1.137 137 Y CA 0.958 59.006 58.100 -0.087 0.000 1.285 137 Y CB -0.821 37.747 38.460 0.181 0.000 0.991 137 Y HN 0.005 nan 8.280 nan 0.000 0.556 138 N N 0.427 119.104 118.700 -0.039 0.000 2.084 138 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 138 N C 1.788 177.208 175.510 -0.149 0.000 1.030 138 N CA 1.742 54.741 53.050 -0.085 0.000 0.849 138 N CB -0.514 37.938 38.487 -0.058 0.000 1.012 138 N HN 0.166 nan 8.380 nan 0.000 0.423 139 V N 0.651 120.433 119.914 -0.220 0.000 2.343 139 V HA -0.212 3.907 4.120 -0.000 0.000 0.247 139 V C 1.973 177.917 176.094 -0.250 0.000 1.051 139 V CA 1.432 63.616 62.300 -0.194 0.000 1.036 139 V CB -0.927 30.754 31.823 -0.237 0.000 0.654 139 V HN 0.257 nan 8.190 nan 0.000 0.451 140 Y N 1.376 121.439 120.300 -0.395 0.000 2.224 140 Y HA -0.203 4.347 4.550 -0.000 0.000 0.289 140 Y C 2.942 178.360 175.900 -0.804 0.000 1.146 140 Y CA 0.974 58.657 58.100 -0.694 0.000 1.182 140 Y CB -1.533 36.608 38.460 -0.532 0.000 0.983 140 Y HN 0.465 nan 8.280 nan 0.000 0.524 141 S N -0.429 114.762 115.700 -0.849 0.000 2.370 141 S HA -0.233 4.236 4.470 -0.000 0.000 0.226 141 S C 1.757 175.799 174.600 -0.931 0.000 1.033 141 S CA 1.703 58.901 58.200 -1.670 0.000 1.011 141 S CB -0.728 61.650 63.200 -1.370 0.000 0.852 141 S HN 0.534 nan 8.310 nan 0.000 0.457 142 H N 0.752 119.578 119.070 -0.407 0.000 2.436 142 H HA 0.134 4.690 4.556 -0.000 0.000 0.294 142 H C 2.340 177.539 175.328 -0.215 0.000 1.048 142 H CA 1.390 57.288 56.048 -0.251 0.000 1.353 142 H CB -0.484 29.169 29.762 -0.182 0.000 1.414 142 H HN 0.591 nan 8.280 nan 0.000 0.536 143 Q N -0.071 119.607 119.800 -0.204 0.000 2.170 143 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 143 Q C 0.861 176.853 176.000 -0.013 0.000 0.976 143 Q CA 1.161 56.834 55.803 -0.217 0.000 0.858 143 Q CB 0.185 28.636 28.738 -0.479 0.000 0.907 143 Q HN 0.234 nan 8.270 nan 0.000 0.433 144 F N -1.749 118.189 119.950 -0.021 0.000 2.731 144 F HA 0.148 4.675 4.527 -0.000 0.000 0.298 144 F C 1.947 177.763 175.800 0.026 0.000 1.106 144 F CA 0.925 58.948 58.000 0.038 0.000 1.329 144 F CB -0.032 39.078 39.000 0.183 0.000 1.100 144 F HN 0.166 nan 8.300 nan 0.000 0.592 145 T N -4.834 109.782 114.554 0.102 0.000 3.361 145 T HA 0.034 4.384 4.350 -0.000 0.000 0.241 145 T C 1.835 176.546 174.700 0.018 0.000 0.998 145 T CA 0.964 63.098 62.100 0.057 0.000 1.215 145 T CB -0.596 68.287 68.868 0.025 0.000 1.196 145 T HN -0.078 nan 8.240 nan 0.000 0.376 146 T N 1.842 116.396 114.554 -0.000 0.000 2.708 146 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 146 T C 2.194 176.873 174.700 -0.034 0.000 1.037 146 T CA 1.634 63.750 62.100 0.026 0.000 1.146 146 T CB -1.195 67.762 68.868 0.148 0.000 0.865 146 T HN 0.596 nan 8.240 nan 0.000 0.435 147 G N 2.480 111.248 108.800 -0.054 0.000 2.433 147 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 147 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 147 G C -0.657 174.198 174.900 -0.075 0.000 1.186 147 G CA 0.590 45.626 45.100 -0.107 0.000 0.779 147 G HN 0.399 nan 8.290 nan 0.000 0.543 148 P HA -0.080 nan 4.420 nan 0.000 0.216 148 P C 1.632 178.897 177.300 -0.058 0.000 1.153 148 P CA 1.443 64.530 63.100 -0.021 0.000 0.858 148 P CB -0.001 31.719 31.700 0.033 0.000 0.789 149 E N -0.728 119.446 120.200 -0.044 0.000 2.031 149 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 149 E C 2.064 178.608 176.600 -0.093 0.000 0.994 149 E CA 1.011 57.380 56.400 -0.053 0.000 0.800 149 E CB -0.616 29.071 29.700 -0.021 0.000 0.752 149 E HN 0.219 nan 8.360 nan 0.000 0.447 150 I N 0.826 121.340 120.570 -0.094 0.000 2.163 150 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 150 I C 2.535 178.562 176.117 -0.150 0.000 1.085 150 I CA 0.627 61.864 61.300 -0.104 0.000 1.347 150 I CB -0.244 37.680 38.000 -0.127 0.000 1.044 150 I HN 0.142 nan 8.210 nan 0.000 0.408 151 L N 1.239 122.355 121.223 -0.179 0.000 1.997 151 L HA -0.296 4.043 4.340 -0.000 0.000 0.216 151 L C 2.514 179.022 176.870 -0.603 0.000 1.074 151 L CA 2.112 56.784 54.840 -0.279 0.000 0.763 151 L CB -0.659 41.240 42.059 -0.266 0.000 0.890 151 L HN 0.146 nan 8.230 nan 0.000 0.434 152 K N -1.261 118.794 120.400 -0.574 0.000 2.062 152 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 152 K C 2.093 178.437 176.600 -0.427 0.000 1.051 152 K CA 1.485 57.340 56.287 -0.719 0.000 0.941 152 K CB -0.168 32.132 32.500 -0.333 0.000 0.719 152 K HN 0.495 nan 8.250 nan 0.000 0.440 153 Q N -0.508 119.148 119.800 -0.241 0.000 2.234 153 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 153 Q C 1.320 177.249 176.000 -0.119 0.000 0.980 153 Q CA 1.015 56.736 55.803 -0.136 0.000 0.869 153 Q CB 0.094 28.784 28.738 -0.080 0.000 0.912 153 Q HN 0.323 nan 8.270 nan 0.000 0.436 154 M N 0.476 119.986 119.600 -0.150 0.000 2.505 154 M HA 0.021 4.500 4.480 -0.000 0.000 0.230 154 M C -0.586 175.663 176.300 -0.084 0.000 1.153 154 M CA 0.422 55.672 55.300 -0.083 0.000 0.997 154 M CB 0.014 32.591 32.600 -0.038 0.000 1.606 154 M HN 0.071 nan 8.290 nan 0.000 0.481 155 D N 0.897 121.182 120.400 -0.192 0.000 2.701 155 D HA -0.251 4.389 4.640 -0.000 0.000 0.235 155 D C -0.473 175.860 176.300 0.055 0.000 1.155 155 D CA 0.692 54.627 54.000 -0.109 0.000 0.649 155 D CB -1.920 38.906 40.800 0.043 0.000 1.050 155 D HN 0.532 nan 8.370 nan 0.000 0.425 156 Y N -2.647 117.662 120.300 0.015 0.000 4.079 156 Y HA -0.324 4.225 4.550 -0.000 0.000 0.223 156 Y C 0.756 176.902 175.900 0.409 0.000 1.155 156 Y CA 1.074 59.186 58.100 0.020 0.000 1.805 156 Y CB -2.291 36.071 38.460 -0.163 0.000 1.571 156 Y HN 0.365 nan 8.280 nan 0.000 0.654 157 Q N 0.535 120.575 119.800 0.401 0.000 2.337 157 Q HA 0.736 5.076 4.340 -0.000 0.000 0.264 157 Q C -0.722 175.331 176.000 0.088 0.000 1.007 157 Q CA -0.406 55.593 55.803 0.328 0.000 0.727 157 Q CB 1.971 30.831 28.738 0.204 0.000 1.256 157 Q HN 0.373 nan 8.270 nan 0.000 0.467 158 I N 1.290 121.733 120.570 -0.211 0.000 2.571 158 I HA 0.217 4.386 4.170 -0.000 0.000 0.289 158 I C 0.046 175.889 176.117 -0.456 0.000 1.115 158 I CA -0.461 60.645 61.300 -0.323 0.000 1.045 158 I CB 2.197 40.011 38.000 -0.309 0.000 1.238 158 I HN 0.534 nan 8.210 nan 0.000 0.424 159 D N 4.281 124.552 120.400 -0.217 0.000 2.277 159 D HA 0.226 4.865 4.640 -0.000 0.000 0.209 159 D C 0.482 176.707 176.300 -0.125 0.000 0.970 159 D CA 0.676 54.575 54.000 -0.167 0.000 0.874 159 D CB 1.069 41.818 40.800 -0.085 0.000 0.982 159 D HN 0.551 nan 8.370 nan 0.000 0.504 160 A N 0.396 123.165 122.820 -0.084 0.000 2.547 160 A HA 0.505 4.824 4.320 -0.000 0.000 0.297 160 A C -1.881 175.734 177.584 0.052 0.000 1.056 160 A CA -0.635 51.387 52.037 -0.026 0.000 0.688 160 A CB 1.540 20.516 19.000 -0.040 0.000 1.282 160 A HN 0.021 nan 8.150 nan 0.000 0.400 161 F N 2.524 122.432 119.950 -0.070 0.000 2.482 161 F HA 0.714 5.241 4.527 -0.000 0.000 0.331 161 F C -1.108 174.663 175.800 -0.048 0.000 1.115 161 F CA -0.756 57.213 58.000 -0.053 0.000 0.955 161 F CB 1.914 40.893 39.000 -0.036 0.000 1.136 161 F HN 0.391 nan 8.300 nan 0.000 0.452 162 V N 5.199 124.579 119.914 -0.890 0.000 2.531 162 V HA 0.906 5.026 4.120 -0.000 0.000 0.301 162 V C -0.728 174.859 176.094 -0.845 0.000 1.034 162 V CA -0.544 61.370 62.300 -0.642 0.000 0.865 162 V CB 1.186 32.812 31.823 -0.329 0.000 0.995 162 V HN 1.083 nan 8.190 nan 0.000 0.424 163 A N 3.124 125.592 122.820 -0.588 0.000 2.513 163 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 163 A C -0.008 177.443 177.584 -0.222 0.000 1.052 163 A CA -0.062 51.720 52.037 -0.424 0.000 0.714 163 A CB 1.437 20.186 19.000 -0.418 0.000 1.279 163 A HN 1.215 nan 8.150 nan 0.000 0.397 164 G N 0.293 108.993 108.800 -0.168 0.000 2.432 164 G HA2 0.474 4.434 3.960 -0.000 0.000 0.239 164 G HA3 0.474 4.434 3.960 -0.000 0.000 0.239 164 G C -0.275 174.565 174.900 -0.099 0.000 1.291 164 G CA -0.073 44.953 45.100 -0.122 0.000 0.863 164 G HN 1.060 nan 8.290 nan 0.000 0.560 165 V N 2.889 122.751 119.914 -0.085 0.000 2.350 165 V HA 0.503 4.623 4.120 -0.000 0.000 0.276 165 V C 1.139 177.202 176.094 -0.052 0.000 1.028 165 V CA 0.503 62.765 62.300 -0.064 0.000 0.860 165 V CB 0.824 32.615 31.823 -0.054 0.000 0.990 165 V HN 0.953 nan 8.190 nan 0.000 0.453 166 G N 3.291 112.066 108.800 -0.041 0.000 2.651 166 G HA2 -0.007 3.952 3.960 -0.000 0.000 0.226 166 G HA3 -0.007 3.952 3.960 -0.000 0.000 0.226 166 G C 1.438 176.355 174.900 0.028 0.000 1.542 166 G CA 0.968 46.063 45.100 -0.008 0.000 0.868 166 G HN 0.651 nan 8.290 nan 0.000 0.588 167 T N -2.196 112.285 114.554 -0.123 0.000 3.043 167 T HA 0.329 4.678 4.350 -0.000 0.000 0.263 167 T C 1.984 176.672 174.700 -0.021 0.000 1.094 167 T CA 1.218 63.190 62.100 -0.214 0.000 1.127 167 T CB 0.009 68.614 68.868 -0.440 0.000 0.905 167 T HN 1.693 nan 8.240 nan 0.000 0.490 168 G N 0.253 109.032 108.800 -0.035 0.000 2.176 168 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 168 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 168 G C 1.153 176.028 174.900 -0.041 0.000 0.979 168 G CA 0.156 45.244 45.100 -0.021 0.000 0.641 168 G HN 0.920 nan 8.290 nan 0.000 0.530 169 G N -0.030 108.735 108.800 -0.057 0.000 2.459 169 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.217 169 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.217 169 G C 1.686 176.510 174.900 -0.126 0.000 1.183 169 G CA 2.429 47.522 45.100 -0.011 0.000 0.776 169 G HN 0.660 nan 8.290 nan 0.000 0.552 170 T N 0.872 115.155 114.554 -0.451 0.000 2.674 170 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 170 T C 2.303 176.877 174.700 -0.209 0.000 1.039 170 T CA 1.106 62.750 62.100 -0.761 0.000 1.150 170 T CB -0.168 68.389 68.868 -0.519 0.000 0.864 170 T HN 0.215 nan 8.240 nan 0.000 0.427 171 I N 0.684 121.230 120.570 -0.041 0.000 2.315 171 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 171 I C 2.325 178.476 176.117 0.057 0.000 1.117 171 I CA 0.973 62.345 61.300 0.121 0.000 1.404 171 I CB -0.002 38.048 38.000 0.084 0.000 1.071 171 I HN 0.157 nan 8.210 nan 0.000 0.419 172 S N 0.383 116.084 115.700 0.001 0.000 2.355 172 S HA -0.086 4.383 4.470 -0.000 0.000 0.222 172 S C 1.912 176.503 174.600 -0.015 0.000 1.031 172 S CA 1.254 59.454 58.200 -0.000 0.000 0.993 172 S CB -0.726 62.467 63.200 -0.011 0.000 0.859 172 S HN 0.679 nan 8.310 nan 0.000 0.453 173 G N 1.248 110.032 108.800 -0.028 0.000 2.394 173 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 173 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 173 G C 1.467 176.329 174.900 -0.063 0.000 1.176 173 G CA 0.769 45.848 45.100 -0.035 0.000 0.786 173 G HN 0.394 nan 8.290 nan 0.000 0.533 174 V N 1.701 121.545 119.914 -0.118 0.000 2.295 174 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 174 V C 3.171 179.142 176.094 -0.205 0.000 1.049 174 V CA 2.053 64.192 62.300 -0.268 0.000 1.024 174 V CB -1.109 30.327 31.823 -0.646 0.000 0.648 174 V HN 0.426 nan 8.190 nan 0.000 0.447 175 G N -0.421 108.319 108.800 -0.100 0.000 2.440 175 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 175 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 175 G C 1.748 176.665 174.900 0.028 0.000 1.154 175 G CA 0.918 46.022 45.100 0.007 0.000 0.767 175 G HN 0.423 nan 8.290 nan 0.000 0.552 176 R N -0.439 120.070 120.500 0.015 0.000 2.083 176 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 176 R C 2.729 179.059 176.300 0.051 0.000 1.137 176 R CA 1.392 57.512 56.100 0.033 0.000 0.951 176 R CB -0.530 29.782 30.300 0.019 0.000 0.851 176 R HN 0.318 nan 8.270 nan 0.000 0.434 177 V N 1.292 121.225 119.914 0.032 0.000 2.307 177 V HA -0.223 3.896 4.120 -0.000 0.000 0.245 177 V C 2.281 178.441 176.094 0.111 0.000 1.045 177 V CA 1.675 64.009 62.300 0.056 0.000 1.024 177 V CB -0.411 31.422 31.823 0.016 0.000 0.651 177 V HN 0.296 nan 8.190 nan 0.000 0.449 178 L N -0.737 120.555 121.223 0.116 0.000 2.093 178 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 178 L C 2.706 179.791 176.870 0.357 0.000 1.085 178 L CA 1.212 56.228 54.840 0.293 0.000 0.755 178 L CB -0.680 41.504 42.059 0.208 0.000 0.904 178 L HN 0.237 nan 8.230 nan 0.000 0.435 179 K N 0.565 121.088 120.400 0.206 0.000 2.057 179 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 179 K C 2.111 178.796 176.600 0.141 0.000 1.049 179 K CA 1.388 57.776 56.287 0.170 0.000 0.931 179 K CB -0.798 31.767 32.500 0.108 0.000 0.714 179 K HN 0.360 nan 8.250 nan 0.000 0.440 180 G N 0.311 109.185 108.800 0.123 0.000 2.440 180 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 180 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 180 G C 1.512 176.462 174.900 0.083 0.000 1.154 180 G CA 0.593 45.749 45.100 0.093 0.000 0.767 180 G HN 0.290 nan 8.290 nan 0.000 0.552 181 F N -0.058 119.854 119.950 -0.065 0.000 2.179 181 F HA 0.288 4.815 4.527 -0.001 0.000 0.292 181 F C 1.948 177.578 175.800 -0.284 0.000 1.089 181 F CA 0.759 58.616 58.000 -0.237 0.000 1.295 181 F CB 0.152 38.903 39.000 -0.416 0.000 1.041 181 F HN 0.088 nan 8.300 nan 0.000 0.487 182 F N 0.168 120.179 119.950 0.102 0.000 2.714 182 F HA 0.347 4.874 4.527 -0.000 0.000 0.294 182 F C 1.843 177.633 175.800 -0.017 0.000 1.120 182 F CA 0.532 58.543 58.000 0.018 0.000 1.398 182 F CB -0.644 38.442 39.000 0.143 0.000 1.120 182 F HN 0.197 nan 8.300 nan 0.000 0.589 183 G N 1.470 110.363 108.800 0.156 0.000 2.611 183 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.301 183 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.301 183 G C 0.771 175.741 174.900 0.117 0.000 1.233 183 G CA 0.773 45.932 45.100 0.098 0.000 0.993 183 G HN 0.399 nan 8.290 nan 0.000 0.553 184 N N 1.760 120.506 118.700 0.077 0.000 2.461 184 N HA 0.279 5.019 4.740 -0.000 0.000 0.188 184 N C 2.030 177.576 175.510 0.061 0.000 1.134 184 N CA 0.750 53.837 53.050 0.061 0.000 0.878 184 N CB -0.029 38.481 38.487 0.038 0.000 0.972 184 N HN 0.701 nan 8.380 nan 0.000 0.456 185 G N -0.026 108.832 108.800 0.096 0.000 2.534 185 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.217 185 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.217 185 G C 0.342 175.242 174.900 0.000 0.000 1.128 185 G CA 0.276 45.425 45.100 0.083 0.000 0.784 185 G HN 0.183 nan 8.290 nan 0.000 0.542 186 V N 0.557 120.479 119.914 0.014 0.000 2.555 186 V HA 0.579 4.698 4.120 -0.000 0.000 0.302 186 V C -1.155 174.938 176.094 -0.002 0.000 1.038 186 V CA -1.160 61.091 62.300 -0.082 0.000 0.887 186 V CB 2.018 33.755 31.823 -0.143 0.000 0.991 186 V HN -0.063 nan 8.190 nan 0.000 0.434 187 K N 6.575 126.966 120.400 -0.015 0.000 2.213 187 K HA 0.522 4.842 4.320 -0.000 0.000 0.270 187 K C -0.782 175.841 176.600 0.039 0.000 1.002 187 K CA -0.467 55.827 56.287 0.010 0.000 0.868 187 K CB 1.548 34.042 32.500 -0.009 0.000 1.093 187 K HN 0.497 nan 8.250 nan 0.000 0.454 188 I N 4.106 124.713 120.570 0.061 0.000 2.312 188 I HA 0.197 4.366 4.170 -0.000 0.000 0.290 188 I C -0.033 176.101 176.117 0.029 0.000 1.008 188 I CA -0.819 60.541 61.300 0.100 0.000 1.226 188 I CB 1.082 39.167 38.000 0.141 0.000 1.371 188 I HN 0.069 nan 8.210 nan 0.000 0.468 189 V N 6.102 125.998 119.914 -0.031 0.000 2.357 189 V HA 0.552 4.672 4.120 -0.000 0.000 0.284 189 V C 0.593 176.619 176.094 -0.112 0.000 1.018 189 V CA -0.746 61.510 62.300 -0.074 0.000 0.841 189 V CB 1.523 33.289 31.823 -0.095 0.000 0.991 189 V HN 0.842 nan 8.190 nan 0.000 0.437 190 A N 5.136 127.910 122.820 -0.077 0.000 2.327 190 A HA 0.780 5.100 4.320 -0.000 0.000 0.283 190 A C -0.362 177.162 177.584 -0.100 0.000 1.127 190 A CA -0.339 51.647 52.037 -0.085 0.000 0.810 190 A CB 0.875 19.844 19.000 -0.052 0.000 1.066 190 A HN 0.690 nan 8.150 nan 0.000 0.492 191 V N 2.534 122.379 119.914 -0.115 0.000 2.628 191 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 191 V C -0.094 175.932 176.094 -0.113 0.000 1.045 191 V CA -0.423 61.808 62.300 -0.115 0.000 0.905 191 V CB 1.388 33.133 31.823 -0.131 0.000 0.997 191 V HN 1.116 nan 8.190 nan 0.000 0.436 192 E N 4.136 124.265 120.200 -0.118 0.000 2.433 192 E HA 0.614 4.964 4.350 -0.000 0.000 0.278 192 E C -3.223 173.276 176.600 -0.170 0.000 0.976 192 E CA -2.440 53.871 56.400 -0.147 0.000 0.793 192 E CB 2.523 32.145 29.700 -0.130 0.000 1.311 192 E HN 0.357 nan 8.360 nan 0.000 0.460 193 P HA 0.096 nan 4.420 nan 0.000 0.275 193 P C 0.130 177.334 177.300 -0.160 0.000 1.227 193 P CA 0.136 63.082 63.100 -0.256 0.000 0.781 193 P CB 1.171 32.542 31.700 -0.548 0.000 0.906 194 A N 4.101 126.861 122.820 -0.100 0.000 1.978 194 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 194 A C 1.745 179.298 177.584 -0.052 0.000 1.170 194 A CA 1.610 53.608 52.037 -0.065 0.000 0.636 194 A CB -0.941 18.032 19.000 -0.045 0.000 0.810 194 A HN 0.518 nan 8.150 nan 0.000 0.448 195 K N -0.878 119.495 120.400 -0.045 0.000 2.365 195 K HA 0.035 4.355 4.320 -0.000 0.000 0.199 195 K C 0.568 177.164 176.600 -0.008 0.000 1.045 195 K CA 0.993 57.277 56.287 -0.006 0.000 0.962 195 K CB 0.062 32.592 32.500 0.050 0.000 0.759 195 K HN 0.280 nan 8.250 nan 0.000 0.469 196 S N 1.035 116.695 115.700 -0.067 0.000 2.407 196 S HA 0.199 4.669 4.470 -0.000 0.000 0.166 196 S C -2.750 171.798 174.600 -0.087 0.000 1.445 196 S CA -1.156 57.011 58.200 -0.055 0.000 1.260 196 S CB 0.665 63.852 63.200 -0.023 0.000 1.401 196 S HN -0.066 nan 8.310 nan 0.000 0.379 197 P HA 0.191 nan 4.420 nan 0.000 0.214 197 P C 1.219 178.493 177.300 -0.044 0.000 1.826 197 P CA -0.245 62.817 63.100 -0.063 0.000 0.977 197 P CB 0.231 31.901 31.700 -0.052 0.000 1.930 198 V N -0.503 119.385 119.914 -0.044 0.000 2.548 198 V HA -0.166 3.954 4.120 -0.000 0.000 0.249 198 V C 1.914 177.996 176.094 -0.019 0.000 1.055 198 V CA 1.126 63.412 62.300 -0.023 0.000 1.065 198 V CB -1.378 30.436 31.823 -0.014 0.000 0.681 198 V HN 0.098 nan 8.190 nan 0.000 0.462 199 L N 0.806 122.010 121.223 -0.032 0.000 2.291 199 L HA 0.002 4.342 4.340 -0.000 0.000 0.214 199 L C 2.437 179.294 176.870 -0.022 0.000 1.120 199 L CA 1.367 56.192 54.840 -0.024 0.000 0.799 199 L CB -0.547 41.492 42.059 -0.034 0.000 0.925 199 L HN 0.342 nan 8.230 nan 0.000 0.446 200 S N -0.368 115.316 115.700 -0.027 0.000 2.593 200 S HA 0.199 4.669 4.470 -0.000 0.000 0.217 200 S C 1.450 176.040 174.600 -0.016 0.000 0.966 200 S CA 0.669 58.854 58.200 -0.024 0.000 0.914 200 S CB 0.534 63.716 63.200 -0.031 0.000 0.776 200 S HN 0.638 nan 8.310 nan 0.000 0.523 201 G N 0.873 109.666 108.800 -0.012 0.000 2.159 201 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.227 201 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.227 201 G C 0.290 175.186 174.900 -0.006 0.000 0.986 201 G CA -0.289 44.807 45.100 -0.006 0.000 0.651 201 G HN 0.780 nan 8.290 nan 0.000 0.523 202 G N -1.241 107.553 108.800 -0.010 0.000 2.583 202 G HA2 0.593 4.553 3.960 -0.000 0.000 0.280 202 G HA3 0.593 4.553 3.960 -0.000 0.000 0.280 202 G C -0.294 174.604 174.900 -0.004 0.000 1.376 202 G CA -0.367 44.727 45.100 -0.009 0.000 1.043 202 G HN 0.243 nan 8.290 nan 0.000 0.538 203 Q N 0.658 120.457 119.800 -0.002 0.000 2.230 203 Q HA 0.339 4.678 4.340 -0.000 0.000 0.253 203 Q C -2.210 173.796 176.000 0.009 0.000 0.919 203 Q CA -1.753 54.053 55.803 0.006 0.000 0.908 203 Q CB 1.868 30.610 28.738 0.007 0.000 1.245 203 Q HN 0.318 nan 8.270 nan 0.000 0.437 204 P HA 0.177 nan 4.420 nan 0.000 0.268 204 P C -0.420 176.903 177.300 0.038 0.000 1.205 204 P CA 0.095 63.214 63.100 0.032 0.000 0.771 204 P CB 0.734 32.463 31.700 0.049 0.000 0.858 205 G N 1.340 110.176 108.800 0.060 0.000 2.692 205 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 205 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 205 G C -1.376 173.591 174.900 0.111 0.000 1.423 205 G CA -0.833 44.305 45.100 0.064 0.000 0.843 205 G HN 0.231 nan 8.290 nan 0.000 0.486 206 K N 0.262 120.701 120.400 0.065 0.000 2.350 206 K HA 0.516 4.835 4.320 -0.000 0.000 0.279 206 K C -0.023 176.628 176.600 0.085 0.000 1.027 206 K CA -0.034 56.272 56.287 0.030 0.000 0.969 206 K CB 0.559 33.054 32.500 -0.008 0.000 0.954 206 K HN 0.839 nan 8.250 nan 0.000 0.474 207 H N -1.129 117.939 119.070 -0.003 0.000 2.990 207 H HA 0.626 5.182 4.556 -0.000 0.000 0.343 207 H C -0.773 174.564 175.328 0.015 0.000 1.270 207 H CA -1.069 54.978 56.048 -0.002 0.000 1.118 207 H CB 1.521 31.281 29.762 -0.004 0.000 1.861 207 H HN 0.391 nan 8.280 nan 0.000 0.544 208 A N 1.061 123.943 122.820 0.103 0.000 2.465 208 A HA 0.305 4.625 4.320 -0.000 0.000 0.255 208 A C 0.072 177.817 177.584 0.267 0.000 1.274 208 A CA -0.363 51.733 52.037 0.099 0.000 0.920 208 A CB -0.429 18.593 19.000 0.037 0.000 1.033 208 A HN 0.562 nan 8.150 nan 0.000 0.516 209 I N 1.613 122.413 120.570 0.384 0.000 2.293 209 I HA 0.080 4.250 4.170 -0.000 0.000 0.299 209 I C 0.294 176.496 176.117 0.141 0.000 1.153 209 I CA -0.378 61.068 61.300 0.244 0.000 1.302 209 I CB 0.177 38.279 38.000 0.171 0.000 1.460 209 I HN 0.234 nan 8.210 nan 0.000 0.552 210 Q N 3.968 123.750 119.800 -0.030 0.000 2.304 210 Q HA 0.155 4.495 4.340 -0.000 0.000 0.301 210 Q C 1.236 177.219 176.000 -0.028 0.000 1.063 210 Q CA 1.832 57.600 55.803 -0.059 0.000 0.947 210 Q CB 0.541 29.155 28.738 -0.207 0.000 1.201 210 Q HN 0.861 nan 8.270 nan 0.000 0.389 211 G N 2.450 111.269 108.800 0.033 0.000 2.217 211 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 211 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 211 G C 0.095 175.014 174.900 0.033 0.000 0.990 211 G CA 0.248 45.367 45.100 0.031 0.000 0.627 211 G HN 0.841 nan 8.290 nan 0.000 0.522 212 I N -3.623 116.984 120.570 0.061 0.000 3.002 212 I HA 0.801 4.971 4.170 -0.000 0.000 0.310 212 I C 0.808 176.962 176.117 0.062 0.000 1.087 212 I CA -0.685 60.628 61.300 0.022 0.000 1.017 212 I CB 2.143 40.112 38.000 -0.051 0.000 1.226 212 I HN 1.663 nan 8.210 nan 0.000 0.443 213 G N 2.515 111.285 108.800 -0.050 0.000 2.462 213 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.283 213 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.283 213 G C 0.546 175.473 174.900 0.044 0.000 1.043 213 G CA 0.177 45.219 45.100 -0.098 0.000 1.300 213 G HN 1.453 nan 8.290 nan 0.000 0.518 214 A N 0.412 123.140 122.820 -0.152 0.000 2.119 214 A HA 0.503 4.823 4.320 -0.000 0.000 0.217 214 A C 2.717 180.097 177.584 -0.340 0.000 1.153 214 A CA 1.890 53.727 52.037 -0.333 0.000 0.692 214 A CB -0.304 18.193 19.000 -0.839 0.000 0.799 214 A HN 2.790 nan 8.150 nan 0.000 0.458 215 G N -2.112 106.545 108.800 -0.238 0.000 2.136 215 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.242 215 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.242 215 G C 0.016 174.940 174.900 0.040 0.000 0.989 215 G CA 0.475 45.542 45.100 -0.055 0.000 0.682 215 G HN 1.438 nan 8.290 nan 0.000 0.522 216 F N -2.725 117.200 119.950 -0.041 0.000 2.715 216 F HA 0.780 5.307 4.527 -0.000 0.000 0.318 216 F C -0.354 175.432 175.800 -0.023 0.000 1.141 216 F CA -1.950 56.020 58.000 -0.049 0.000 0.950 216 F CB 1.079 40.022 39.000 -0.095 0.000 1.374 216 F HN 0.105 nan 8.300 nan 0.000 0.477 217 V N 2.137 122.190 119.914 0.231 0.000 2.348 217 V HA 0.390 4.510 4.120 -0.000 0.000 0.270 217 V C -2.218 174.044 176.094 0.279 0.000 1.037 217 V CA -1.555 60.835 62.300 0.150 0.000 0.872 217 V CB 0.514 32.397 31.823 0.101 0.000 1.002 217 V HN 0.546 nan 8.190 nan 0.000 0.464 218 P HA 0.189 nan 4.420 nan 0.000 0.268 218 P C 0.709 178.147 177.300 0.230 0.000 1.205 218 P CA -0.335 62.993 63.100 0.380 0.000 0.771 218 P CB 0.878 32.820 31.700 0.402 0.000 0.858 219 K N 2.368 122.894 120.400 0.210 0.000 2.113 219 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 219 K C 1.573 178.228 176.600 0.091 0.000 1.047 219 K CA 1.530 57.890 56.287 0.122 0.000 0.928 219 K CB -0.556 32.007 32.500 0.105 0.000 0.716 219 K HN 0.564 nan 8.250 nan 0.000 0.446 220 I N -1.091 119.538 120.570 0.099 0.000 3.564 220 I HA 0.070 4.240 4.170 -0.000 0.000 0.294 220 I C 0.167 176.302 176.117 0.029 0.000 1.289 220 I CA -0.389 60.934 61.300 0.037 0.000 1.325 220 I CB -0.140 37.861 38.000 0.002 0.000 1.039 220 I HN -0.098 nan 8.210 nan 0.000 0.474 221 L N 2.937 124.193 121.223 0.056 0.000 2.500 221 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 221 L C 0.031 176.920 176.870 0.031 0.000 1.149 221 L CA 0.565 55.429 54.840 0.040 0.000 0.897 221 L CB -0.091 41.998 42.059 0.050 0.000 1.178 221 L HN 0.112 nan 8.230 nan 0.000 0.473 222 D N 4.958 125.371 120.400 0.021 0.000 2.435 222 D HA 0.062 4.701 4.640 -0.000 0.000 0.230 222 D C 1.025 177.342 176.300 0.028 0.000 1.215 222 D CA 0.046 54.061 54.000 0.024 0.000 0.947 222 D CB 0.487 41.300 40.800 0.021 0.000 1.048 222 D HN 0.533 nan 8.370 nan 0.000 0.512 223 R N 1.293 121.810 120.500 0.028 0.000 2.189 223 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 223 R C 1.941 178.257 176.300 0.027 0.000 1.092 223 R CA 0.822 56.938 56.100 0.026 0.000 0.989 223 R CB -0.162 30.152 30.300 0.025 0.000 0.876 223 R HN 0.402 nan 8.270 nan 0.000 0.457 224 S N 0.627 116.345 115.700 0.029 0.000 2.474 224 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 224 S C 1.928 176.549 174.600 0.036 0.000 0.997 224 S CA 1.028 59.246 58.200 0.030 0.000 0.949 224 S CB -0.247 62.972 63.200 0.031 0.000 0.766 224 S HN 0.250 nan 8.310 nan 0.000 0.517 225 V N -1.776 118.162 119.914 0.039 0.000 3.621 225 V HA 0.516 4.635 4.120 -0.000 0.000 0.285 225 V C 0.392 176.518 176.094 0.054 0.000 1.346 225 V CA -0.440 61.890 62.300 0.050 0.000 1.104 225 V CB -0.738 31.117 31.823 0.053 0.000 0.913 225 V HN 0.438 nan 8.190 nan 0.000 0.432 226 I N 1.807 122.401 120.570 0.041 0.000 2.331 226 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 226 I C 0.570 176.702 176.117 0.025 0.000 0.998 226 I CA -0.249 61.071 61.300 0.034 0.000 1.267 226 I CB 1.485 39.498 38.000 0.022 0.000 1.386 226 I HN 0.068 nan 8.210 nan 0.000 0.476 227 D N 4.485 124.898 120.400 0.022 0.000 2.277 227 D HA 0.016 4.655 4.640 -0.000 0.000 0.209 227 D C 0.491 176.792 176.300 0.002 0.000 0.970 227 D CA 0.829 54.837 54.000 0.014 0.000 0.874 227 D CB 0.710 41.520 40.800 0.016 0.000 0.982 227 D HN 0.741 nan 8.370 nan 0.000 0.504 228 E N -0.377 119.819 120.200 -0.007 0.000 2.423 228 E HA 0.424 4.774 4.350 -0.000 0.000 0.280 228 E C -1.677 174.906 176.600 -0.029 0.000 1.030 228 E CA -0.806 55.584 56.400 -0.017 0.000 0.812 228 E CB 1.954 31.642 29.700 -0.021 0.000 1.313 228 E HN -0.272 nan 8.360 nan 0.000 0.456 229 V N 2.240 122.134 119.914 -0.033 0.000 2.555 229 V HA 0.581 4.700 4.120 -0.000 0.000 0.302 229 V C -0.257 175.807 176.094 -0.050 0.000 1.038 229 V CA -0.742 61.531 62.300 -0.044 0.000 0.887 229 V CB 1.507 33.305 31.823 -0.040 0.000 0.991 229 V HN 0.719 nan 8.190 nan 0.000 0.434 230 I N 3.225 123.757 120.570 -0.063 0.000 2.608 230 I HA 0.651 4.821 4.170 -0.000 0.000 0.295 230 I C 0.160 176.233 176.117 -0.072 0.000 1.049 230 I CA -0.136 61.126 61.300 -0.064 0.000 1.063 230 I CB 2.623 40.582 38.000 -0.068 0.000 1.248 230 I HN 0.871 nan 8.210 nan 0.000 0.424 231 T N 3.691 118.205 114.554 -0.066 0.000 2.929 231 T HA 0.753 5.102 4.350 -0.000 0.000 0.284 231 T C -0.691 173.968 174.700 -0.068 0.000 1.014 231 T CA -0.675 61.382 62.100 -0.072 0.000 1.051 231 T CB 1.862 70.692 68.868 -0.063 0.000 1.028 231 T HN 0.265 nan 8.240 nan 0.000 0.485 232 V N 1.932 121.803 119.914 -0.073 0.000 2.760 232 V HA 0.399 4.519 4.120 -0.000 0.000 0.309 232 V C -0.295 175.771 176.094 -0.047 0.000 1.077 232 V CA -0.986 61.279 62.300 -0.059 0.000 0.910 232 V CB 2.033 33.818 31.823 -0.063 0.000 1.008 232 V HN 0.941 nan 8.190 nan 0.000 0.424 233 E N 2.213 122.395 120.200 -0.029 0.000 2.373 233 E HA 0.148 4.498 4.350 -0.000 0.000 0.263 233 E C 0.149 176.759 176.600 0.016 0.000 1.073 233 E CA -0.335 56.057 56.400 -0.014 0.000 0.894 233 E CB 1.160 30.851 29.700 -0.016 0.000 1.008 233 E HN 0.609 nan 8.360 nan 0.000 0.420 234 D N 1.407 121.826 120.400 0.032 0.000 2.133 234 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 234 D C 1.347 177.715 176.300 0.115 0.000 0.997 234 D CA 1.268 55.322 54.000 0.089 0.000 0.840 234 D CB 0.213 41.033 40.800 0.034 0.000 0.947 234 D HN 0.368 nan 8.370 nan 0.000 0.452 235 E N 0.503 120.719 120.200 0.025 0.000 2.208 235 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 235 E C 1.946 178.583 176.600 0.063 0.000 0.988 235 E CA 0.347 56.763 56.400 0.027 0.000 0.828 235 E CB -0.047 29.639 29.700 -0.023 0.000 0.763 235 E HN 0.502 nan 8.360 nan 0.000 0.478 236 E N 0.656 120.878 120.200 0.037 0.000 2.051 236 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 236 E C 2.037 178.657 176.600 0.032 0.000 0.991 236 E CA 1.102 57.511 56.400 0.015 0.000 0.799 236 E CB -0.075 29.618 29.700 -0.012 0.000 0.748 236 E HN 0.183 nan 8.360 nan 0.000 0.449 237 A N 0.671 123.526 122.820 0.059 0.000 1.858 237 A HA -0.207 4.112 4.320 -0.000 0.000 0.216 237 A C 1.934 179.533 177.584 0.025 0.000 1.190 237 A CA 1.450 53.504 52.037 0.028 0.000 0.617 237 A CB -0.902 18.116 19.000 0.030 0.000 0.827 237 A HN 0.260 nan 8.150 nan 0.000 0.443 238 Y N -0.069 120.208 120.300 -0.037 0.000 2.181 238 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 238 Y C 2.503 178.401 175.900 -0.003 0.000 1.146 238 Y CA 1.615 59.698 58.100 -0.028 0.000 1.164 238 Y CB -0.374 38.071 38.460 -0.025 0.000 0.982 238 Y HN 0.611 nan 8.280 nan 0.000 0.515 239 E N -0.291 120.001 120.200 0.154 0.000 2.077 239 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 239 E C 2.129 178.784 176.600 0.092 0.000 0.989 239 E CA 1.543 58.004 56.400 0.102 0.000 0.800 239 E CB -0.210 29.524 29.700 0.058 0.000 0.746 239 E HN 0.345 nan 8.360 nan 0.000 0.452 240 M N 0.931 120.560 119.600 0.047 0.000 2.200 240 M HA 0.051 4.530 4.480 -0.000 0.000 0.265 240 M C 2.059 178.401 176.300 0.070 0.000 1.066 240 M CA 1.765 57.092 55.300 0.044 0.000 1.127 240 M CB -0.353 32.240 32.600 -0.012 0.000 1.379 240 M HN 0.208 nan 8.290 nan 0.000 0.420 241 A N 0.114 122.942 122.820 0.013 0.000 1.908 241 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 241 A C 2.296 179.901 177.584 0.035 0.000 1.181 241 A CA 1.998 54.026 52.037 -0.014 0.000 0.627 241 A CB -0.650 18.279 19.000 -0.118 0.000 0.818 241 A HN 0.587 nan 8.150 nan 0.000 0.445 242 R N -2.554 117.986 120.500 0.067 0.000 2.075 242 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 242 R C 2.136 178.492 176.300 0.093 0.000 1.126 242 R CA 1.577 57.725 56.100 0.080 0.000 0.963 242 R CB -0.447 29.913 30.300 0.100 0.000 0.858 242 R HN 0.667 nan 8.270 nan 0.000 0.435 243 Y N 1.245 121.549 120.300 0.006 0.000 2.200 243 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 243 Y C 1.949 177.850 175.900 0.001 0.000 1.137 243 Y CA 1.375 59.477 58.100 0.004 0.000 1.163 243 Y CB -0.088 38.372 38.460 0.000 0.000 0.988 243 Y HN -0.033 nan 8.280 nan 0.000 0.518 244 L N -0.801 120.508 121.223 0.143 0.000 2.012 244 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 244 L C 2.733 179.602 176.870 -0.000 0.000 1.073 244 L CA 1.333 56.213 54.840 0.066 0.000 0.748 244 L CB -0.927 41.167 42.059 0.059 0.000 0.891 244 L HN 0.302 nan 8.230 nan 0.000 0.431 245 A N -0.607 122.214 122.820 0.000 0.000 1.883 245 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 245 A C 2.412 179.963 177.584 -0.056 0.000 1.186 245 A CA 1.712 53.741 52.037 -0.013 0.000 0.624 245 A CB -0.406 18.598 19.000 0.006 0.000 0.822 245 A HN 0.164 nan 8.150 nan 0.000 0.444 246 K N -0.497 119.840 120.400 -0.104 0.000 2.062 246 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 246 K C 1.533 178.008 176.600 -0.209 0.000 1.051 246 K CA 1.293 57.487 56.287 -0.155 0.000 0.941 246 K CB -0.088 32.294 32.500 -0.197 0.000 0.719 246 K HN 0.339 nan 8.250 nan 0.000 0.440 247 K N -0.088 120.131 120.400 -0.302 0.000 2.367 247 K HA 0.067 4.386 4.320 -0.000 0.000 0.195 247 K C 1.148 177.671 176.600 -0.128 0.000 1.060 247 K CA 0.286 56.403 56.287 -0.284 0.000 1.022 247 K CB 0.902 33.074 32.500 -0.547 0.000 0.894 247 K HN 0.057 nan 8.250 nan 0.000 0.540 248 E N -0.445 119.705 120.200 -0.083 0.000 2.490 248 E HA 0.087 4.437 4.350 -0.000 0.000 0.209 248 E C 0.698 177.283 176.600 -0.024 0.000 0.971 248 E CA 0.341 56.722 56.400 -0.030 0.000 0.988 248 E CB 1.017 30.718 29.700 0.001 0.000 1.029 248 E HN 0.350 nan 8.360 nan 0.000 0.496 249 G N 2.086 110.866 108.800 -0.033 0.000 2.160 249 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 249 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 249 G C 0.111 175.008 174.900 -0.005 0.000 1.008 249 G CA 0.337 45.425 45.100 -0.020 0.000 0.724 249 G HN 0.183 nan 8.290 nan 0.000 0.514 250 L N 0.518 121.741 121.223 0.001 0.000 2.264 250 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 250 L C 0.958 177.844 176.870 0.027 0.000 1.039 250 L CA -0.789 54.061 54.840 0.016 0.000 0.829 250 L CB 1.279 43.349 42.059 0.019 0.000 1.211 250 L HN 0.042 nan 8.230 nan 0.000 0.427 251 L N 5.703 126.949 121.223 0.038 0.000 2.382 251 L HA 0.155 4.495 4.340 -0.000 0.000 0.259 251 L C 0.157 177.084 176.870 0.094 0.000 1.291 251 L CA -0.353 54.525 54.840 0.063 0.000 1.176 251 L CB -0.265 41.834 42.059 0.067 0.000 1.373 251 L HN 0.420 nan 8.230 nan 0.000 0.426 252 V N -1.157 118.799 119.914 0.070 0.000 2.850 252 V HA 0.866 4.986 4.120 -0.000 0.000 0.315 252 V C 0.746 176.872 176.094 0.052 0.000 1.064 252 V CA -0.629 61.712 62.300 0.069 0.000 0.979 252 V CB 1.342 33.187 31.823 0.036 0.000 1.039 252 V HN 0.403 nan 8.190 nan 0.000 0.452 253 G N 0.623 109.455 108.800 0.053 0.000 2.535 253 G HA2 0.408 4.368 3.960 -0.000 0.000 0.282 253 G HA3 0.408 4.368 3.960 -0.000 0.000 0.282 253 G C 0.594 175.355 174.900 -0.231 0.000 1.350 253 G CA -0.431 44.665 45.100 -0.006 0.000 1.039 253 G HN 0.824 nan 8.290 nan 0.000 0.509 254 I N 0.269 120.519 120.570 -0.533 0.000 2.252 254 I HA -0.179 3.990 4.170 -0.000 0.000 0.245 254 I C 3.052 178.965 176.117 -0.340 0.000 1.102 254 I CA 1.746 62.692 61.300 -0.590 0.000 1.385 254 I CB -0.224 37.244 38.000 -0.887 0.000 1.064 254 I HN 0.517 nan 8.210 nan 0.000 0.414 255 S N -0.003 115.542 115.700 -0.258 0.000 2.419 255 S HA -0.128 4.341 4.470 -0.000 0.000 0.233 255 S C 2.023 176.554 174.600 -0.115 0.000 1.016 255 S CA 1.351 59.463 58.200 -0.148 0.000 0.974 255 S CB -0.520 62.621 63.200 -0.098 0.000 0.786 255 S HN 0.356 nan 8.310 nan 0.000 0.492 256 S N 1.923 117.561 115.700 -0.103 0.000 2.368 256 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 256 S C 2.172 176.729 174.600 -0.072 0.000 1.029 256 S CA 0.960 59.119 58.200 -0.068 0.000 0.988 256 S CB -1.128 62.051 63.200 -0.035 0.000 0.838 256 S HN 0.743 nan 8.310 nan 0.000 0.462 257 G N 1.590 110.334 108.800 -0.094 0.000 2.418 257 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 257 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 257 G C 1.568 176.424 174.900 -0.073 0.000 1.158 257 G CA 0.906 45.961 45.100 -0.075 0.000 0.771 257 G HN 0.570 nan 8.290 nan 0.000 0.545 258 A N 1.389 124.153 122.820 -0.092 0.000 1.883 258 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 258 A C 2.312 179.842 177.584 -0.090 0.000 1.186 258 A CA 2.050 54.038 52.037 -0.083 0.000 0.624 258 A CB -0.552 18.395 19.000 -0.089 0.000 0.822 258 A HN 0.349 nan 8.150 nan 0.000 0.444 259 N N 0.027 118.668 118.700 -0.099 0.000 2.069 259 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 259 N C 1.643 177.091 175.510 -0.104 0.000 1.031 259 N CA 1.674 54.654 53.050 -0.116 0.000 0.852 259 N CB -0.619 37.796 38.487 -0.121 0.000 1.018 259 N HN 0.252 nan 8.380 nan 0.000 0.423 260 V N 1.195 121.063 119.914 -0.077 0.000 2.453 260 V HA -0.102 4.018 4.120 -0.000 0.000 0.247 260 V C 2.324 178.379 176.094 -0.064 0.000 1.048 260 V CA 1.500 63.764 62.300 -0.061 0.000 1.049 260 V CB -0.928 30.876 31.823 -0.032 0.000 0.672 260 V HN 0.283 nan 8.190 nan 0.000 0.457 261 A N 0.336 123.117 122.820 -0.065 0.000 1.883 261 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 261 A C 2.453 179.994 177.584 -0.073 0.000 1.186 261 A CA 2.342 54.339 52.037 -0.067 0.000 0.624 261 A CB -0.881 18.084 19.000 -0.058 0.000 0.822 261 A HN 0.562 nan 8.150 nan 0.000 0.444 262 A N -0.180 122.591 122.820 -0.082 0.000 1.858 262 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 262 A C 2.554 180.083 177.584 -0.092 0.000 1.190 262 A CA 2.394 54.377 52.037 -0.090 0.000 0.617 262 A CB -1.206 17.729 19.000 -0.108 0.000 0.827 262 A HN 1.200 nan 8.150 nan 0.000 0.443 263 A N -0.716 122.044 122.820 -0.100 0.000 1.940 263 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 263 A C 2.134 179.676 177.584 -0.070 0.000 1.176 263 A CA 1.843 53.824 52.037 -0.094 0.000 0.631 263 A CB -0.619 18.324 19.000 -0.095 0.000 0.814 263 A HN 0.677 nan 8.150 nan 0.000 0.446 264 L N -0.160 121.024 121.223 -0.065 0.000 2.017 264 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 264 L C 2.242 179.079 176.870 -0.056 0.000 1.073 264 L CA 2.315 57.120 54.840 -0.058 0.000 0.745 264 L CB -0.511 41.509 42.059 -0.065 0.000 0.894 264 L HN 0.366 nan 8.230 nan 0.000 0.432 265 K N -1.297 119.067 120.400 -0.060 0.000 2.057 265 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 265 K C 1.934 178.503 176.600 -0.051 0.000 1.049 265 K CA 1.529 57.784 56.287 -0.054 0.000 0.931 265 K CB -0.364 32.102 32.500 -0.056 0.000 0.714 265 K HN 0.241 nan 8.250 nan 0.000 0.440 266 V N 1.465 121.345 119.914 -0.057 0.000 2.261 266 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 266 V C 2.385 178.452 176.094 -0.045 0.000 1.047 266 V CA 2.116 64.383 62.300 -0.054 0.000 1.015 266 V CB -0.754 31.028 31.823 -0.067 0.000 0.642 266 V HN 0.379 nan 8.190 nan 0.000 0.446 267 A N -0.880 121.913 122.820 -0.045 0.000 1.940 267 A HA -0.311 4.008 4.320 -0.000 0.000 0.219 267 A C 2.147 179.713 177.584 -0.030 0.000 1.176 267 A CA 2.056 54.072 52.037 -0.036 0.000 0.631 267 A CB -0.541 18.439 19.000 -0.034 0.000 0.814 267 A HN 0.655 nan 8.150 nan 0.000 0.446 268 Q N -0.799 118.982 119.800 -0.033 0.000 2.291 268 Q HA -0.095 4.245 4.340 -0.000 0.000 0.205 268 Q C 1.201 177.186 176.000 -0.026 0.000 0.970 268 Q CA 1.017 56.803 55.803 -0.029 0.000 0.876 268 Q CB -0.005 28.713 28.738 -0.033 0.000 0.935 268 Q HN 0.341 nan 8.270 nan 0.000 0.455 269 K N -0.044 120.339 120.400 -0.027 0.000 2.444 269 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 269 K C 0.409 176.997 176.600 -0.021 0.000 1.024 269 K CA 0.346 56.619 56.287 -0.024 0.000 1.077 269 K CB 0.230 32.715 32.500 -0.026 0.000 0.833 269 K HN 0.176 nan 8.250 nan 0.000 0.517 270 L N -1.050 120.160 121.223 -0.021 0.000 2.298 270 L HA 0.468 4.807 4.340 -0.000 0.000 0.268 270 L C 1.046 177.907 176.870 -0.015 0.000 1.010 270 L CA -1.251 53.578 54.840 -0.019 0.000 0.812 270 L CB 0.915 42.960 42.059 -0.023 0.000 1.331 270 L HN -0.049 nan 8.230 nan 0.000 0.450 271 G N -0.048 108.745 108.800 -0.011 0.000 2.716 271 G HA2 0.171 4.131 3.960 -0.000 0.000 0.251 271 G HA3 0.171 4.131 3.960 -0.000 0.000 0.251 271 G C -1.611 173.285 174.900 -0.007 0.000 1.224 271 G CA -0.619 44.477 45.100 -0.007 0.000 0.891 271 G HN 0.537 nan 8.290 nan 0.000 0.561 272 P HA -0.031 nan 4.420 nan 0.000 0.220 272 P C 0.345 177.645 177.300 -0.000 0.000 1.148 272 P CA 1.228 64.327 63.100 -0.002 0.000 0.803 272 P CB 0.329 32.029 31.700 0.000 0.000 0.782 273 D N -0.731 119.670 120.400 0.002 0.000 2.368 273 D HA 0.259 4.898 4.640 -0.000 0.000 0.218 273 D C 0.577 176.878 176.300 0.002 0.000 1.112 273 D CA -0.165 53.838 54.000 0.005 0.000 0.834 273 D CB -0.097 40.709 40.800 0.010 0.000 0.953 273 D HN 0.112 nan 8.370 nan 0.000 0.505 274 A N 0.924 123.741 122.820 -0.005 0.000 2.520 274 A HA 0.325 4.645 4.320 -0.000 0.000 0.235 274 A C 0.263 177.839 177.584 -0.014 0.000 1.065 274 A CA 0.166 52.195 52.037 -0.013 0.000 0.764 274 A CB 0.333 19.322 19.000 -0.019 0.000 1.002 274 A HN 0.171 nan 8.150 nan 0.000 0.502 275 R N 1.019 121.505 120.500 -0.023 0.000 2.388 275 R HA 0.511 4.850 4.340 -0.000 0.000 0.314 275 R C -1.571 174.713 176.300 -0.028 0.000 0.959 275 R CA -0.417 55.671 56.100 -0.019 0.000 0.851 275 R CB 1.887 32.179 30.300 -0.013 0.000 1.168 275 R HN 0.431 nan 8.270 nan 0.000 0.472 276 V N 4.003 123.906 119.914 -0.018 0.000 2.495 276 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 276 V C -0.193 175.903 176.094 0.004 0.000 1.031 276 V CA -0.825 61.464 62.300 -0.018 0.000 0.871 276 V CB 2.064 33.866 31.823 -0.035 0.000 0.988 276 V HN 0.406 nan 8.190 nan 0.000 0.432 277 V N 3.063 123.002 119.914 0.042 0.000 2.680 277 V HA 0.836 4.956 4.120 -0.000 0.000 0.309 277 V C -0.034 176.090 176.094 0.049 0.000 1.052 277 V CA -0.329 62.026 62.300 0.092 0.000 0.908 277 V CB 1.899 33.840 31.823 0.197 0.000 1.001 277 V HN 0.943 nan 8.190 nan 0.000 0.431 278 T N 2.008 116.573 114.554 0.018 0.000 2.754 278 T HA 0.707 5.057 4.350 -0.000 0.000 0.296 278 T C -1.604 173.105 174.700 0.016 0.000 1.205 278 T CA -0.286 61.757 62.100 -0.094 0.000 1.009 278 T CB 2.032 70.797 68.868 -0.172 0.000 1.368 278 T HN 0.436 nan 8.240 nan 0.000 0.509 279 V N 1.705 121.605 119.914 -0.022 0.000 2.628 279 V HA 0.803 4.923 4.120 -0.000 0.000 0.306 279 V C 0.151 176.243 176.094 -0.004 0.000 1.045 279 V CA -0.861 61.457 62.300 0.030 0.000 0.905 279 V CB 1.426 33.285 31.823 0.060 0.000 0.997 279 V HN 1.067 nan 8.190 nan 0.000 0.436 280 A N 5.672 128.502 122.820 0.016 0.000 2.582 280 A HA 0.645 4.965 4.320 -0.000 0.000 0.336 280 A C -1.821 175.781 177.584 0.030 0.000 1.445 280 A CA -1.392 50.653 52.037 0.014 0.000 0.997 280 A CB 0.520 19.535 19.000 0.024 0.000 1.148 280 A HN 0.666 nan 8.150 nan 0.000 0.514 281 P HA -0.102 nan 4.420 nan 0.000 0.216 281 P C 0.133 177.469 177.300 0.061 0.000 1.150 281 P CA 1.905 65.025 63.100 0.034 0.000 0.837 281 P CB 0.185 31.892 31.700 0.012 0.000 0.786 282 D N -3.372 117.072 120.400 0.072 0.000 2.825 282 D HA 0.179 4.819 4.640 -0.000 0.000 0.327 282 D C -0.774 175.609 176.300 0.138 0.000 1.277 282 D CA -0.812 53.251 54.000 0.104 0.000 0.950 282 D CB 0.098 40.945 40.800 0.078 0.000 1.438 282 D HN 0.184 nan 8.370 nan 0.000 0.526 283 H N -2.752 116.372 119.070 0.090 0.000 2.616 283 H HA 0.786 5.342 4.556 -0.000 0.000 0.353 283 H C 0.767 176.164 175.328 0.115 0.000 1.170 283 H CA -0.446 55.645 56.048 0.070 0.000 1.212 283 H CB 1.788 31.565 29.762 0.024 0.000 1.653 283 H HN 0.435 nan 8.280 nan 0.000 0.537 284 A N 1.384 124.324 122.820 0.199 0.000 1.972 284 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 284 A C 1.696 179.354 177.584 0.122 0.000 1.169 284 A CA 1.566 53.706 52.037 0.173 0.000 0.635 284 A CB -0.756 18.321 19.000 0.128 0.000 0.810 284 A HN 0.910 nan 8.150 nan 0.000 0.446 285 E N -1.057 119.267 120.200 0.207 0.000 2.516 285 E HA -0.054 4.295 4.350 -0.000 0.000 0.199 285 E C 1.818 178.383 176.600 -0.058 0.000 1.069 285 E CA 0.086 56.571 56.400 0.141 0.000 0.876 285 E CB -0.035 29.805 29.700 0.233 0.000 0.843 285 E HN 0.544 nan 8.360 nan 0.000 0.530 286 R N -0.194 120.050 120.500 -0.426 0.000 2.297 286 R HA -0.022 4.318 4.340 -0.000 0.000 0.197 286 R C 0.118 175.884 176.300 -0.891 0.000 0.943 286 R CA 0.622 56.264 56.100 -0.763 0.000 1.038 286 R CB 0.390 29.968 30.300 -1.203 0.000 0.957 286 R HN 0.136 nan 8.270 nan 0.000 0.484 287 Y N -1.130 119.127 120.300 -0.072 0.000 2.712 287 Y HA 0.204 4.754 4.550 -0.000 0.000 0.250 287 Y C 0.746 176.646 175.900 0.002 0.000 1.101 287 Y CA -0.515 57.563 58.100 -0.037 0.000 1.118 287 Y CB 0.282 38.702 38.460 -0.067 0.000 1.203 287 Y HN -0.092 nan 8.280 nan 0.000 0.587 288 L N -0.092 121.180 121.223 0.082 0.000 2.191 288 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 288 L C 2.213 179.131 176.870 0.080 0.000 1.103 288 L CA 1.939 56.824 54.840 0.075 0.000 0.769 288 L CB -0.241 41.844 42.059 0.043 0.000 0.908 288 L HN 0.407 nan 8.230 nan 0.000 0.438 289 S N -0.579 115.170 115.700 0.082 0.000 2.593 289 S HA 0.073 4.543 4.470 -0.000 0.000 0.217 289 S C 1.427 176.086 174.600 0.098 0.000 0.966 289 S CA 0.159 58.403 58.200 0.075 0.000 0.914 289 S CB -0.063 63.171 63.200 0.056 0.000 0.776 289 S HN 0.595 nan 8.310 nan 0.000 0.523 290 I N -3.303 117.355 120.570 0.145 0.000 4.774 290 I HA 0.499 4.669 4.170 -0.000 0.000 0.330 290 I C 0.264 176.532 176.117 0.251 0.000 1.287 290 I CA -0.619 60.790 61.300 0.182 0.000 1.311 290 I CB 0.083 38.216 38.000 0.221 0.000 1.315 290 I HN 0.141 nan 8.210 nan 0.000 0.459 291 L N 0.000 121.352 121.223 0.215 0.000 2.949 291 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 291 L CA 0.000 54.956 54.840 0.193 0.000 0.813 291 L CB 0.000 42.111 42.059 0.087 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502