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 3d4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFXXXXXXX XXXXXNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELHGNVE EYYCVRCEKK YTVEDVIKKL ESSDVPLCDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGI 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 0.000 176.408 176.300 0.180 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 K N 2.624 123.130 120.400 0.177 0.000 2.183 2 K HA 0.673 4.996 4.320 0.005 0.000 0.274 2 K C 0.530 177.308 176.600 0.296 0.000 1.009 2 K CA -0.533 55.867 56.287 0.188 0.000 0.888 2 K CB 0.963 33.536 32.500 0.121 0.000 1.078 2 K HN 0.832 nan 8.250 nan 0.000 0.459 3 M N 2.932 122.649 119.600 0.196 0.000 2.288 3 M HA -0.083 4.399 4.480 0.005 0.000 0.266 3 M C 2.133 178.542 176.300 0.183 0.000 1.072 3 M CA 1.506 56.901 55.300 0.158 0.000 1.132 3 M CB -1.179 31.424 32.600 0.004 0.000 1.386 3 M HN 0.746 nan 8.290 nan 0.000 0.432 4 K N 0.970 121.446 120.400 0.125 0.000 2.089 4 K HA -0.196 4.127 4.320 0.005 0.000 0.210 4 K C 2.011 178.679 176.600 0.114 0.000 1.048 4 K CA 2.431 58.774 56.287 0.093 0.000 0.926 4 K CB -1.898 30.641 32.500 0.064 0.000 0.714 4 K HN 0.613 nan 8.250 nan 0.000 0.448 5 E N -0.159 120.139 120.200 0.165 0.000 2.106 5 E HA -0.012 4.341 4.350 0.005 0.000 0.192 5 E C 1.859 178.583 176.600 0.207 0.000 0.984 5 E CA 1.313 57.810 56.400 0.161 0.000 0.806 5 E CB -0.706 29.091 29.700 0.163 0.000 0.750 5 E HN 0.746 nan 8.360 nan 0.000 0.458 6 F N 0.931 120.990 119.950 0.181 0.000 2.102 6 F HA -0.017 4.474 4.527 -0.059 0.000 0.298 6 F C 2.208 178.054 175.800 0.075 0.000 1.105 6 F CA 1.685 59.785 58.000 0.166 0.000 1.239 6 F CB -0.237 38.866 39.000 0.172 0.000 0.991 6 F HN 0.143 nan 8.300 nan 0.000 0.474 7 L N 0.107 121.305 121.223 -0.041 0.000 2.079 7 L HA -0.236 4.107 4.340 0.005 0.000 0.210 7 L C 2.185 178.955 176.870 -0.166 0.000 1.081 7 L CA 1.408 56.154 54.840 -0.157 0.000 0.752 7 L CB -0.902 41.153 42.059 -0.007 0.000 0.896 7 L HN 0.123 nan 8.230 nan 0.000 0.433 8 D N 0.197 120.547 120.400 -0.084 0.000 2.084 8 D HA -0.157 4.486 4.640 0.005 0.000 0.194 8 D C 2.413 178.653 176.300 -0.100 0.000 0.990 8 D CA 1.193 55.154 54.000 -0.065 0.000 0.826 8 D CB -0.282 40.508 40.800 -0.017 0.000 0.971 8 D HN 0.238 nan 8.370 nan 0.000 0.453 9 L N 0.150 121.301 121.223 -0.119 0.000 2.013 9 L HA -0.205 4.138 4.340 0.005 0.000 0.212 9 L C 2.512 179.264 176.870 -0.198 0.000 1.073 9 L CA 0.620 55.383 54.840 -0.128 0.000 0.753 9 L CB -0.443 41.563 42.059 -0.088 0.000 0.890 9 L HN 0.072 nan 8.230 nan 0.000 0.432 10 L N 0.139 121.143 121.223 -0.365 0.000 2.012 10 L HA -0.231 4.112 4.340 0.005 0.000 0.210 10 L C 2.265 179.025 176.870 -0.183 0.000 1.073 10 L CA 1.837 56.471 54.840 -0.344 0.000 0.748 10 L CB -0.697 41.047 42.059 -0.525 0.000 0.891 10 L HN 0.286 nan 8.230 nan 0.000 0.431 11 N N -0.387 118.221 118.700 -0.154 0.000 2.409 11 N HA -0.147 4.596 4.740 0.005 0.000 0.179 11 N C 1.572 177.040 175.510 -0.069 0.000 1.032 11 N CA 1.221 54.215 53.050 -0.093 0.000 0.898 11 N CB -0.014 38.428 38.487 -0.075 0.000 0.971 11 N HN 0.698 nan 8.380 nan 0.000 0.441 12 E N -0.350 119.807 120.200 -0.071 0.000 2.400 12 E HA 0.051 4.404 4.350 0.005 0.000 0.195 12 E C 0.276 176.849 176.600 -0.045 0.000 1.012 12 E CA -0.097 56.274 56.400 -0.049 0.000 0.875 12 E CB 0.098 29.774 29.700 -0.041 0.000 0.859 12 E HN -0.118 nan 8.360 nan 0.000 0.498 13 S N -0.218 115.448 115.700 -0.057 0.000 2.533 13 S HA 0.299 4.772 4.470 0.005 0.000 0.282 13 S C 1.115 175.693 174.600 -0.037 0.000 1.304 13 S CA 0.505 58.677 58.200 -0.047 0.000 1.063 13 S CB 1.263 64.429 63.200 -0.056 0.000 0.881 13 S HN 0.468 nan 8.310 nan 0.000 0.493 14 R N 3.848 124.331 120.500 -0.029 0.000 2.161 14 R HA 0.422 4.765 4.340 0.005 0.000 0.213 14 R C 0.818 177.103 176.300 -0.024 0.000 1.055 14 R CA 1.045 57.130 56.100 -0.024 0.000 0.996 14 R CB -0.586 29.702 30.300 -0.020 0.000 0.901 14 R HN 0.702 nan 8.270 nan 0.000 0.456 15 L N 0.859 122.067 121.223 -0.025 0.000 2.528 15 L HA 0.452 4.795 4.340 0.005 0.000 0.267 15 L C -1.771 175.084 176.870 -0.025 0.000 0.961 15 L CA -0.499 54.327 54.840 -0.024 0.000 0.866 15 L CB 2.806 44.852 42.059 -0.022 0.000 1.248 15 L HN 0.178 nan 8.230 nan 0.000 0.404 16 T N 3.429 117.968 114.554 -0.025 0.000 2.807 16 T HA 0.527 4.880 4.350 0.005 0.000 0.279 16 T C -0.902 173.786 174.700 -0.019 0.000 0.993 16 T CA -0.304 61.783 62.100 -0.021 0.000 0.970 16 T CB 2.400 71.255 68.868 -0.022 0.000 0.950 16 T HN 0.307 nan 8.240 nan 0.000 0.441 17 V N 3.398 123.300 119.914 -0.020 0.000 2.864 17 V HA 0.874 4.997 4.120 0.005 0.000 0.314 17 V C -0.405 175.674 176.094 -0.025 0.000 1.073 17 V CA -0.513 61.769 62.300 -0.030 0.000 0.956 17 V CB 2.375 34.173 31.823 -0.042 0.000 1.023 17 V HN 1.105 nan 8.190 nan 0.000 0.435 18 T N 3.578 118.107 114.554 -0.042 0.000 2.885 18 T HA 0.741 5.094 4.350 0.005 0.000 0.285 18 T C -1.090 173.564 174.700 -0.077 0.000 1.019 18 T CA -0.650 61.425 62.100 -0.043 0.000 1.010 18 T CB 1.586 70.433 68.868 -0.034 0.000 1.022 18 T HN 0.738 nan 8.240 nan 0.000 0.466 19 L N 2.803 123.984 121.223 -0.070 0.000 2.376 19 L HA 0.754 5.096 4.340 0.005 0.000 0.275 19 L C -0.137 176.696 176.870 -0.061 0.000 0.987 19 L CA -0.072 54.719 54.840 -0.082 0.000 0.828 19 L CB 1.862 43.869 42.059 -0.086 0.000 1.249 19 L HN 1.143 nan 8.230 nan 0.000 0.409 20 T N 1.385 115.913 114.554 -0.044 0.000 2.908 20 T HA 0.976 5.329 4.350 0.005 0.000 0.290 20 T C -0.065 174.639 174.700 0.007 0.000 1.034 20 T CA -0.191 61.919 62.100 0.017 0.000 1.010 20 T CB 1.806 70.774 68.868 0.167 0.000 1.068 20 T HN 0.853 nan 8.240 nan 0.000 0.481 21 G N -0.406 108.391 108.800 -0.005 0.000 3.222 21 G HA2 0.628 4.591 3.960 0.005 0.000 0.263 21 G HA3 0.628 4.591 3.960 0.005 0.000 0.263 21 G C 0.899 175.771 174.900 -0.046 0.000 1.312 21 G CA -0.389 44.694 45.100 -0.027 0.000 0.934 21 G HN 0.997 nan 8.290 nan 0.000 0.577 22 A N -0.834 121.935 122.820 -0.086 0.000 2.019 22 A HA 0.144 4.467 4.320 0.005 0.000 0.219 22 A C 2.452 179.991 177.584 -0.075 0.000 1.164 22 A CA 2.379 54.346 52.037 -0.117 0.000 0.644 22 A CB -0.932 17.944 19.000 -0.207 0.000 0.805 22 A HN 1.276 nan 8.150 nan 0.000 0.449 23 G N -0.326 108.438 108.800 -0.059 0.000 2.448 23 G HA2 -0.186 3.777 3.960 0.005 0.000 0.219 23 G HA3 -0.186 3.777 3.960 0.005 0.000 0.219 23 G C 1.454 176.312 174.900 -0.071 0.000 1.127 23 G CA 0.968 46.036 45.100 -0.052 0.000 0.766 23 G HN 0.536 nan 8.290 nan 0.000 0.552 24 I N 0.209 120.726 120.570 -0.088 0.000 2.761 24 I HA -0.010 4.163 4.170 0.005 0.000 0.261 24 I C 1.997 178.005 176.117 -0.181 0.000 1.198 24 I CA 0.662 61.862 61.300 -0.168 0.000 1.482 24 I CB 0.291 38.178 38.000 -0.188 0.000 1.100 24 I HN 0.073 nan 8.210 nan 0.000 0.445 25 S N -0.538 115.132 115.700 -0.050 0.000 2.517 25 S HA -0.039 4.434 4.470 0.005 0.000 0.214 25 S C 1.798 176.405 174.600 0.012 0.000 0.991 25 S CA 0.857 59.083 58.200 0.043 0.000 0.906 25 S CB 0.024 63.252 63.200 0.047 0.000 0.789 25 S HN 0.623 nan 8.310 nan 0.000 0.513 26 T N 1.181 115.724 114.554 -0.018 0.000 2.788 26 T HA -0.020 4.333 4.350 0.005 0.000 0.268 26 T C -0.944 173.755 174.700 -0.001 0.000 1.044 26 T CA 1.017 63.111 62.100 -0.010 0.000 1.139 26 T CB -1.813 67.047 68.868 -0.013 0.000 0.867 26 T HN 0.256 nan 8.240 nan 0.000 0.454 27 P HA 0.115 nan 4.420 nan 0.000 0.225 27 P C 1.223 178.535 177.300 0.020 0.000 1.148 27 P CA 0.708 63.809 63.100 0.002 0.000 0.779 27 P CB -0.137 31.555 31.700 -0.014 0.000 0.780 28 S N -1.652 114.071 115.700 0.039 0.000 2.575 28 S HA 0.320 4.793 4.470 0.005 0.000 0.215 28 S C 1.507 176.117 174.600 0.018 0.000 0.966 28 S CA 0.561 58.785 58.200 0.041 0.000 0.911 28 S CB -0.446 62.796 63.200 0.071 0.000 0.780 28 S HN 0.324 nan 8.310 nan 0.000 0.514 29 G N 1.598 110.406 108.800 0.013 0.000 2.141 29 G HA2 -0.205 3.758 3.960 0.005 0.000 0.231 29 G HA3 -0.205 3.758 3.960 0.005 0.000 0.231 29 G C -0.052 174.850 174.900 0.003 0.000 0.984 29 G CA -0.433 44.671 45.100 0.007 0.000 0.660 29 G HN 0.498 nan 8.290 nan 0.000 0.525 30 I N 2.034 122.604 120.570 0.001 0.000 2.304 30 I HA 0.314 4.487 4.170 0.005 0.000 0.291 30 I C -1.943 174.170 176.117 -0.005 0.000 1.018 30 I CA -2.346 58.951 61.300 -0.005 0.000 1.260 30 I CB 1.522 39.511 38.000 -0.018 0.000 1.390 30 I HN -0.137 nan 8.210 nan 0.000 0.475 31 P HA 0.076 nan 4.420 nan 0.000 0.271 31 P C -0.955 176.344 177.300 -0.001 0.000 1.218 31 P CA -0.279 62.837 63.100 0.027 0.000 0.780 31 P CB 0.493 32.235 31.700 0.070 0.000 0.901 32 D N 1.721 122.119 120.400 -0.004 0.000 2.469 32 D HA 0.207 4.850 4.640 0.005 0.000 0.278 32 D C -0.062 176.275 176.300 0.062 0.000 1.231 32 D CA -0.180 53.783 54.000 -0.062 0.000 1.075 32 D CB -0.142 40.636 40.800 -0.036 0.000 1.121 32 D HN 0.228 nan 8.370 nan 0.000 0.571 47 V N 0.770 120.154 119.914 -0.882 0.000 2.867 47 V HA 0.021 4.144 4.120 0.005 0.000 0.260 47 V C 1.157 177.054 176.094 -0.328 0.000 1.099 47 V CA 1.257 62.943 62.300 -1.024 0.000 1.122 47 V CB -1.032 30.007 31.823 -1.307 0.000 0.708 47 V HN 0.521 nan 8.190 nan 0.000 0.490 48 F N 0.396 120.379 119.950 0.055 0.000 2.693 48 F HA 0.393 4.924 4.527 0.006 0.000 0.303 48 F C 0.642 176.763 175.800 0.536 0.000 1.097 48 F CA -0.956 57.254 58.000 0.350 0.000 1.330 48 F CB -0.215 38.997 39.000 0.353 0.000 1.067 48 F HN 0.178 nan 8.300 nan 0.000 0.565 49 D N 0.284 120.969 120.400 0.474 0.000 2.264 49 D HA 0.070 4.713 4.640 0.005 0.000 0.250 49 D C 1.532 178.028 176.300 0.327 0.000 1.113 49 D CA -0.068 54.169 54.000 0.396 0.000 0.871 49 D CB 1.496 42.425 40.800 0.215 0.000 1.167 49 D HN -0.019 nan 8.370 nan 0.000 0.447 50 I N 2.535 123.240 120.570 0.224 0.000 2.264 50 I HA -0.247 3.926 4.170 0.005 0.000 0.248 50 I C 1.683 177.778 176.117 -0.036 0.000 1.111 50 I CA 1.558 62.799 61.300 -0.098 0.000 1.382 50 I CB -0.146 37.861 38.000 0.011 0.000 1.060 50 I HN 0.404 nan 8.210 nan 0.000 0.418 51 D N -0.639 119.827 120.400 0.110 0.000 2.224 51 D HA -0.276 4.367 4.640 0.005 0.000 0.205 51 D C 2.214 178.558 176.300 0.072 0.000 0.965 51 D CA 1.042 55.107 54.000 0.109 0.000 0.852 51 D CB -1.018 39.842 40.800 0.100 0.000 0.947 51 D HN 0.452 nan 8.370 nan 0.000 0.494 52 F N 0.813 120.773 119.950 0.017 0.000 2.146 52 F HA -0.087 4.443 4.527 0.006 0.000 0.298 52 F C 2.123 177.907 175.800 -0.025 0.000 1.096 52 F CA 0.914 58.948 58.000 0.057 0.000 1.275 52 F CB -0.312 38.752 39.000 0.107 0.000 1.008 52 F HN -0.123 nan 8.300 nan 0.000 0.480 53 F N 0.099 120.005 119.950 -0.073 0.000 2.095 53 F HA -0.272 4.259 4.527 0.006 0.000 0.298 53 F C 1.881 177.408 175.800 -0.455 0.000 1.104 53 F CA 1.871 59.612 58.000 -0.431 0.000 1.232 53 F CB -0.998 37.265 39.000 -1.229 0.000 0.987 53 F HN 0.008 nan 8.300 nan 0.000 0.475 54 Y N 0.046 120.117 120.300 -0.382 0.000 2.314 54 Y HA -0.088 4.466 4.550 0.005 0.000 0.293 54 Y C 2.767 178.402 175.900 -0.442 0.000 1.129 54 Y CA 1.235 59.083 58.100 -0.420 0.000 1.201 54 Y CB -1.196 37.143 38.460 -0.202 0.000 0.999 54 Y HN 0.032 nan 8.280 nan 0.000 0.541 55 S N -1.484 114.000 115.700 -0.361 0.000 2.406 55 S HA -0.076 4.397 4.470 0.005 0.000 0.228 55 S C 0.328 174.357 174.600 -0.951 0.000 1.020 55 S CA 1.016 58.813 58.200 -0.672 0.000 0.965 55 S CB -0.149 62.539 63.200 -0.854 0.000 0.798 55 S HN 0.479 nan 8.310 nan 0.000 0.488 56 H N -0.361 118.397 119.070 -0.519 0.000 2.712 56 H HA 0.231 4.790 4.556 0.005 0.000 0.226 56 H C -2.311 172.784 175.328 -0.387 0.000 1.422 56 H CA -1.470 54.268 56.048 -0.516 0.000 1.270 56 H CB 0.375 29.628 29.762 -0.849 0.000 1.891 56 H HN 0.250 nan 8.280 nan 0.000 0.518 57 P HA -0.173 nan 4.420 nan 0.000 0.218 57 P C 1.592 178.986 177.300 0.156 0.000 1.149 57 P CA 1.182 64.121 63.100 -0.268 0.000 0.817 57 P CB 0.499 31.951 31.700 -0.413 0.000 0.785 58 E N 0.759 121.035 120.200 0.127 0.000 2.110 58 E HA -0.207 4.146 4.350 0.005 0.000 0.193 58 E C 1.578 178.309 176.600 0.218 0.000 0.988 58 E CA 1.269 57.786 56.400 0.195 0.000 0.804 58 E CB -0.891 28.873 29.700 0.107 0.000 0.745 58 E HN 0.172 nan 8.360 nan 0.000 0.458 59 E N 0.477 120.789 120.200 0.187 0.000 2.072 59 E HA -0.081 4.272 4.350 0.005 0.000 0.191 59 E C 1.867 178.691 176.600 0.373 0.000 0.985 59 E CA 0.615 57.167 56.400 0.253 0.000 0.801 59 E CB -0.683 29.176 29.700 0.264 0.000 0.750 59 E HN 0.361 nan 8.360 nan 0.000 0.452 60 F N 0.544 120.686 119.950 0.319 0.000 2.095 60 F HA -0.282 4.248 4.527 0.004 0.000 0.298 60 F C 1.960 177.841 175.800 0.136 0.000 1.104 60 F CA 1.484 59.640 58.000 0.260 0.000 1.232 60 F CB -0.318 38.828 39.000 0.244 0.000 0.987 60 F HN 0.006 nan 8.300 nan 0.000 0.475 61 Y N -0.082 120.398 120.300 0.300 0.000 2.439 61 Y HA -0.001 4.552 4.550 0.005 0.000 0.292 61 Y C 2.608 178.524 175.900 0.028 0.000 1.130 61 Y CA 1.034 59.229 58.100 0.158 0.000 1.254 61 Y CB -0.630 38.009 38.460 0.298 0.000 1.000 61 Y HN 0.020 nan 8.280 nan 0.000 0.554 62 R N -0.720 119.890 120.500 0.183 0.000 2.062 62 R HA -0.159 4.184 4.340 0.005 0.000 0.229 62 R C 2.153 178.461 176.300 0.013 0.000 1.128 62 R CA 1.390 57.552 56.100 0.104 0.000 0.960 62 R CB -0.618 29.753 30.300 0.118 0.000 0.855 62 R HN 0.338 nan 8.270 nan 0.000 0.432 63 F N 1.317 121.174 119.950 -0.155 0.000 2.120 63 F HA -0.223 4.306 4.527 0.004 0.000 0.300 63 F C 2.033 177.599 175.800 -0.390 0.000 1.095 63 F CA 1.598 59.437 58.000 -0.269 0.000 1.249 63 F CB -0.514 38.267 39.000 -0.365 0.000 0.995 63 F HN 0.066 nan 8.300 nan 0.000 0.480 64 A N 0.516 122.935 122.820 -0.668 0.000 1.908 64 A HA -0.261 4.062 4.320 0.005 0.000 0.218 64 A C 2.247 179.275 177.584 -0.926 0.000 1.181 64 A CA 2.094 53.538 52.037 -0.989 0.000 0.627 64 A CB -0.809 17.597 19.000 -0.990 0.000 0.818 64 A HN 0.523 nan 8.150 nan 0.000 0.445 65 K N -0.741 119.400 120.400 -0.431 0.000 2.074 65 K HA -0.175 4.148 4.320 0.005 0.000 0.209 65 K C 2.300 178.803 176.600 -0.161 0.000 1.048 65 K CA 1.949 58.188 56.287 -0.080 0.000 0.926 65 K CB -0.244 32.287 32.500 0.052 0.000 0.713 65 K HN 0.680 nan 8.250 nan 0.000 0.444 66 E N 0.294 120.312 120.200 -0.302 0.000 2.102 66 E HA 0.027 4.380 4.350 0.005 0.000 0.190 66 E C 1.920 178.285 176.600 -0.391 0.000 0.971 66 E CA 0.974 57.209 56.400 -0.275 0.000 0.821 66 E CB -0.515 29.051 29.700 -0.223 0.000 0.777 66 E HN 0.463 nan 8.360 nan 0.000 0.460 67 G N -1.131 107.204 108.800 -0.775 0.000 2.939 67 G HA2 0.357 4.320 3.960 0.005 0.000 0.216 67 G HA3 0.357 4.320 3.960 0.005 0.000 0.216 67 G C 1.424 175.988 174.900 -0.559 0.000 1.125 67 G CA 0.581 45.191 45.100 -0.818 0.000 0.766 67 G HN 0.380 nan 8.290 nan 0.000 0.541 68 I N -1.026 119.193 120.570 -0.586 0.000 3.650 68 I HA 0.240 4.413 4.170 0.005 0.000 0.261 68 I C 1.835 177.884 176.117 -0.114 0.000 1.154 68 I CA -0.120 60.990 61.300 -0.317 0.000 1.418 68 I CB 0.060 37.840 38.000 -0.367 0.000 1.539 68 I HN -0.077 nan 8.210 nan 0.000 0.449 69 F N 1.863 121.803 119.950 -0.016 0.000 2.091 69 F HA -0.117 4.412 4.527 0.004 0.000 0.299 69 F C -0.482 175.317 175.800 -0.001 0.000 1.103 69 F CA 1.225 59.237 58.000 0.021 0.000 1.228 69 F CB -2.716 36.290 39.000 0.010 0.000 0.984 69 F HN 0.081 nan 8.300 nan 0.000 0.477 70 P HA -0.160 nan 4.420 nan 0.000 0.226 70 P C 1.604 178.928 177.300 0.039 0.000 1.146 70 P CA 1.258 64.394 63.100 0.059 0.000 0.773 70 P CB -0.433 31.271 31.700 0.007 0.000 0.772 71 M N -1.752 117.871 119.600 0.039 0.000 2.514 71 M HA -0.163 4.320 4.480 0.005 0.000 0.259 71 M C 1.567 177.885 176.300 0.031 0.000 1.073 71 M CA 1.347 56.663 55.300 0.027 0.000 1.049 71 M CB -0.708 31.913 32.600 0.034 0.000 1.392 71 M HN 0.063 nan 8.290 nan 0.000 0.466 72 L N -0.637 120.621 121.223 0.058 0.000 2.127 72 L HA -0.153 4.190 4.340 0.005 0.000 0.203 72 L C 2.466 179.350 176.870 0.024 0.000 1.080 72 L CA 0.642 55.512 54.840 0.050 0.000 0.768 72 L CB -0.621 41.483 42.059 0.075 0.000 0.924 72 L HN 0.282 nan 8.230 nan 0.000 0.444 73 Q N 0.591 120.405 119.800 0.023 0.000 2.368 73 Q HA -0.013 4.330 4.340 0.005 0.000 0.210 73 Q C 0.926 176.925 176.000 -0.001 0.000 0.982 73 Q CA 0.779 56.588 55.803 0.010 0.000 0.884 73 Q CB -0.820 27.925 28.738 0.011 0.000 0.933 73 Q HN 0.400 nan 8.270 nan 0.000 0.460 74 A N 1.633 124.449 122.820 -0.007 0.000 2.440 74 A HA 0.267 4.590 4.320 0.005 0.000 0.251 74 A C -0.070 177.492 177.584 -0.037 0.000 1.089 74 A CA -0.211 51.814 52.037 -0.020 0.000 0.779 74 A CB 0.306 19.290 19.000 -0.026 0.000 1.022 74 A HN 0.080 nan 8.150 nan 0.000 0.492 75 K N 2.884 123.267 120.400 -0.028 0.000 2.123 75 K HA 0.478 4.801 4.320 0.005 0.000 0.259 75 K C -2.688 173.885 176.600 -0.045 0.000 0.960 75 K CA -1.885 54.381 56.287 -0.034 0.000 0.872 75 K CB 1.099 33.593 32.500 -0.011 0.000 1.079 75 K HN 0.449 nan 8.250 nan 0.000 0.440 76 P HA -0.042 nan 4.420 nan 0.000 0.269 76 P C -1.138 176.237 177.300 0.125 0.000 1.209 76 P CA -0.170 62.893 63.100 -0.060 0.000 0.776 76 P CB 0.370 32.022 31.700 -0.080 0.000 0.876 77 N N 1.517 120.423 118.700 0.344 0.000 2.563 77 N HA 0.198 4.941 4.740 0.005 0.000 0.288 77 N C 0.709 176.279 175.510 0.100 0.000 1.246 77 N CA -0.806 52.336 53.050 0.153 0.000 0.946 77 N CB -0.300 38.239 38.487 0.087 0.000 1.213 77 N HN 0.110 nan 8.380 nan 0.000 0.578 78 L N -0.681 120.562 121.223 0.034 0.000 2.131 78 L HA 0.096 4.439 4.340 0.005 0.000 0.210 78 L C 2.047 178.922 176.870 0.008 0.000 1.092 78 L CA 1.915 56.766 54.840 0.019 0.000 0.759 78 L CB -1.199 40.860 42.059 -0.001 0.000 0.903 78 L HN 0.797 nan 8.230 nan 0.000 0.435 79 A N -1.333 121.462 122.820 -0.040 0.000 1.898 79 A HA -0.222 4.101 4.320 0.005 0.000 0.216 79 A C 2.046 179.603 177.584 -0.046 0.000 1.181 79 A CA 1.681 53.680 52.037 -0.065 0.000 0.620 79 A CB -0.948 17.970 19.000 -0.136 0.000 0.819 79 A HN 0.650 nan 8.150 nan 0.000 0.442 80 H N -0.927 118.160 119.070 0.029 0.000 2.352 80 H HA -0.089 4.471 4.556 0.005 0.000 0.299 80 H C 2.043 177.413 175.328 0.070 0.000 1.097 80 H CA 1.569 57.649 56.048 0.053 0.000 1.311 80 H CB -0.192 29.549 29.762 -0.036 0.000 1.377 80 H HN 0.251 nan 8.280 nan 0.000 0.504 81 V N 0.676 120.686 119.914 0.159 0.000 2.343 81 V HA -0.222 3.901 4.120 0.005 0.000 0.247 81 V C 2.385 178.524 176.094 0.075 0.000 1.051 81 V CA 1.525 63.883 62.300 0.097 0.000 1.036 81 V CB -0.568 31.293 31.823 0.063 0.000 0.654 81 V HN 0.276 nan 8.190 nan 0.000 0.451 82 L N -0.188 121.072 121.223 0.062 0.000 2.042 82 L HA -0.173 4.170 4.340 0.005 0.000 0.210 82 L C 2.189 179.102 176.870 0.071 0.000 1.076 82 L CA 1.957 56.827 54.840 0.051 0.000 0.749 82 L CB -0.566 41.516 42.059 0.037 0.000 0.893 82 L HN 0.219 nan 8.230 nan 0.000 0.432 83 L N -0.734 120.546 121.223 0.095 0.000 2.083 83 L HA -0.174 4.169 4.340 0.005 0.000 0.209 83 L C 2.695 179.608 176.870 0.071 0.000 1.083 83 L CA 1.121 56.014 54.840 0.090 0.000 0.752 83 L CB -1.034 41.089 42.059 0.108 0.000 0.899 83 L HN 0.396 nan 8.230 nan 0.000 0.433 84 A N 0.320 123.191 122.820 0.086 0.000 1.902 84 A HA -0.223 4.100 4.320 0.005 0.000 0.217 84 A C 2.345 179.953 177.584 0.041 0.000 1.181 84 A CA 1.741 53.815 52.037 0.062 0.000 0.623 84 A CB -0.341 18.700 19.000 0.069 0.000 0.818 84 A HN 0.327 nan 8.150 nan 0.000 0.443 85 K N -0.410 120.014 120.400 0.041 0.000 2.097 85 K HA 0.004 4.327 4.320 0.005 0.000 0.205 85 K C 1.860 178.475 176.600 0.024 0.000 1.050 85 K CA 1.234 57.538 56.287 0.028 0.000 0.938 85 K CB -0.369 32.146 32.500 0.024 0.000 0.718 85 K HN 0.471 nan 8.250 nan 0.000 0.442 86 L N 0.945 122.188 121.223 0.034 0.000 2.046 86 L HA -0.199 4.144 4.340 0.005 0.000 0.208 86 L C 2.627 179.507 176.870 0.017 0.000 1.077 86 L CA 1.328 56.186 54.840 0.030 0.000 0.747 86 L CB -0.437 41.653 42.059 0.051 0.000 0.896 86 L HN 0.301 nan 8.230 nan 0.000 0.432 87 E N 0.521 120.731 120.200 0.017 0.000 2.085 87 E HA -0.279 4.074 4.350 0.005 0.000 0.194 87 E C 2.242 178.844 176.600 0.004 0.000 0.994 87 E CA 1.742 58.145 56.400 0.006 0.000 0.801 87 E CB 0.108 29.811 29.700 0.004 0.000 0.743 87 E HN 0.531 nan 8.360 nan 0.000 0.453 88 E N 1.399 121.604 120.200 0.008 0.000 2.118 88 E HA -0.218 4.135 4.350 0.005 0.000 0.195 88 E C 1.775 178.376 176.600 0.002 0.000 0.992 88 E CA 1.720 58.123 56.400 0.005 0.000 0.804 88 E CB -0.652 29.053 29.700 0.008 0.000 0.741 88 E HN 0.276 nan 8.360 nan 0.000 0.458 89 K N -1.444 118.957 120.400 0.002 0.000 2.525 89 K HA 0.214 4.537 4.320 0.005 0.000 0.192 89 K C 1.365 177.962 176.600 -0.007 0.000 1.029 89 K CA 0.390 56.676 56.287 -0.002 0.000 1.029 89 K CB 0.200 32.699 32.500 -0.002 0.000 0.814 89 K HN 0.511 nan 8.250 nan 0.000 0.503 90 G N 1.195 109.991 108.800 -0.006 0.000 2.153 90 G HA2 -0.267 3.696 3.960 0.005 0.000 0.252 90 G HA3 -0.267 3.696 3.960 0.005 0.000 0.252 90 G C 0.558 175.449 174.900 -0.014 0.000 0.994 90 G CA 0.109 45.203 45.100 -0.010 0.000 0.698 90 G HN 0.284 nan 8.290 nan 0.000 0.521 91 L N -0.209 121.007 121.223 -0.012 0.000 2.477 91 L HA 0.425 4.768 4.340 0.005 0.000 0.220 91 L C 1.498 178.359 176.870 -0.014 0.000 1.106 91 L CA 0.736 55.565 54.840 -0.019 0.000 0.851 91 L CB 0.015 42.063 42.059 -0.018 0.000 0.994 91 L HN 0.602 nan 8.230 nan 0.000 0.462 92 I N -5.101 115.465 120.570 -0.006 0.000 2.730 92 I HA 0.386 4.559 4.170 0.005 0.000 0.298 92 I C 0.640 176.748 176.117 -0.016 0.000 1.089 92 I CA -0.681 60.615 61.300 -0.008 0.000 1.041 92 I CB 2.213 40.215 38.000 0.004 0.000 1.235 92 I HN -0.246 nan 8.210 nan 0.000 0.423 93 E N 4.135 124.322 120.200 -0.022 0.000 2.122 93 E HA 0.396 4.748 4.350 0.005 0.000 0.190 93 E C 0.198 176.779 176.600 -0.032 0.000 0.977 93 E CA 1.150 57.535 56.400 -0.025 0.000 0.820 93 E CB 0.373 30.057 29.700 -0.026 0.000 0.770 93 E HN 0.889 nan 8.360 nan 0.000 0.462 94 A N -0.917 121.878 122.820 -0.042 0.000 2.605 94 A HA 0.555 4.878 4.320 0.005 0.000 0.294 94 A C -1.645 175.888 177.584 -0.085 0.000 1.062 94 A CA -0.598 51.403 52.037 -0.059 0.000 0.682 94 A CB 1.519 20.485 19.000 -0.057 0.000 1.278 94 A HN -0.050 nan 8.150 nan 0.000 0.410 95 V N 2.243 122.081 119.914 -0.126 0.000 2.347 95 V HA 0.386 4.509 4.120 0.005 0.000 0.280 95 V C -0.273 175.706 176.094 -0.191 0.000 1.021 95 V CA -0.092 62.083 62.300 -0.208 0.000 0.847 95 V CB 0.921 32.511 31.823 -0.389 0.000 0.990 95 V HN 0.632 nan 8.190 nan 0.000 0.444 96 I N 4.254 124.728 120.570 -0.159 0.000 2.342 96 I HA 0.436 4.609 4.170 0.005 0.000 0.291 96 I C 0.390 176.416 176.117 -0.153 0.000 1.010 96 I CA 0.273 61.487 61.300 -0.142 0.000 1.308 96 I CB 1.656 39.584 38.000 -0.121 0.000 1.400 96 I HN 0.571 nan 8.210 nan 0.000 0.488 97 T N 4.296 118.763 114.554 -0.145 0.000 2.876 97 T HA 0.284 4.637 4.350 0.005 0.000 0.289 97 T C 0.331 174.922 174.700 -0.182 0.000 1.014 97 T CA -0.452 61.590 62.100 -0.097 0.000 0.986 97 T CB 1.618 70.513 68.868 0.044 0.000 1.021 97 T HN 0.662 nan 8.240 nan 0.000 0.458 98 Q N 1.724 121.425 119.800 -0.166 0.000 2.425 98 Q HA 0.168 4.511 4.340 0.005 0.000 0.204 98 Q C 0.138 176.107 176.000 -0.051 0.000 0.933 98 Q CA 0.036 55.703 55.803 -0.227 0.000 0.939 98 Q CB 0.246 28.951 28.738 -0.056 0.000 1.044 98 Q HN 0.465 nan 8.270 nan 0.000 0.513 99 N N 1.273 119.948 118.700 -0.043 0.000 2.530 99 N HA 0.103 4.846 4.740 0.005 0.000 0.277 99 N C 0.641 176.123 175.510 -0.045 0.000 1.168 99 N CA 0.084 53.106 53.050 -0.048 0.000 0.979 99 N CB 0.911 39.386 38.487 -0.020 0.000 1.141 99 N HN 0.217 nan 8.380 nan 0.000 0.459 100 I N -2.259 118.266 120.570 -0.075 0.000 4.025 100 I HA 0.240 4.413 4.170 0.005 0.000 0.336 100 I C 0.189 176.290 176.117 -0.026 0.000 1.390 100 I CA -0.201 61.066 61.300 -0.056 0.000 1.099 100 I CB 0.041 37.985 38.000 -0.093 0.000 1.049 100 I HN 0.194 nan 8.210 nan 0.000 0.394 101 D N 0.763 121.140 120.400 -0.038 0.000 2.339 101 D HA -0.034 4.609 4.640 0.005 0.000 0.217 101 D C 1.000 177.272 176.300 -0.046 0.000 1.050 101 D CA -0.203 53.776 54.000 -0.036 0.000 0.856 101 D CB -0.039 40.724 40.800 -0.062 0.000 0.922 101 D HN 0.181 nan 8.370 nan 0.000 0.518 102 R N -0.357 120.120 120.500 -0.037 0.000 3.946 102 R HA -0.202 4.141 4.340 0.005 0.000 0.329 102 R C 0.999 177.235 176.300 -0.106 0.000 1.209 102 R CA 0.647 56.726 56.100 -0.035 0.000 0.909 102 R CB -2.600 27.696 30.300 -0.007 0.000 1.355 102 R HN 0.376 nan 8.270 nan 0.000 0.539 103 L N -0.260 120.822 121.223 -0.235 0.000 2.141 103 L HA -0.128 4.215 4.340 0.005 0.000 0.209 103 L C 2.510 179.108 176.870 -0.454 0.000 1.094 103 L CA 1.328 55.879 54.840 -0.482 0.000 0.763 103 L CB -0.413 41.109 42.059 -0.896 0.000 0.908 103 L HN 0.294 nan 8.230 nan 0.000 0.437 104 H N -0.137 118.845 119.070 -0.147 0.000 2.353 104 H HA -0.180 4.377 4.556 0.002 0.000 0.300 104 H C 2.309 177.616 175.328 -0.035 0.000 1.090 104 H CA 1.582 57.615 56.048 -0.025 0.000 1.327 104 H CB -0.077 29.703 29.762 0.029 0.000 1.383 104 H HN 0.388 nan 8.280 nan 0.000 0.508 105 Q N 0.378 120.225 119.800 0.078 0.000 2.119 105 Q HA -0.031 4.312 4.340 0.005 0.000 0.201 105 Q C 2.385 178.386 176.000 0.002 0.000 0.972 105 Q CA 0.799 56.623 55.803 0.036 0.000 0.847 105 Q CB 0.013 28.766 28.738 0.025 0.000 0.903 105 Q HN 0.306 nan 8.270 nan 0.000 0.433 106 R N -0.222 120.254 120.500 -0.041 0.000 2.189 106 R HA 0.023 4.366 4.340 0.005 0.000 0.223 106 R C 1.743 178.019 176.300 -0.039 0.000 1.092 106 R CA 1.032 57.102 56.100 -0.051 0.000 0.989 106 R CB -0.131 30.119 30.300 -0.084 0.000 0.876 106 R HN 0.188 nan 8.270 nan 0.000 0.457 107 A N -0.154 122.647 122.820 -0.031 0.000 2.178 107 A HA 0.220 4.543 4.320 0.005 0.000 0.211 107 A C 1.406 179.013 177.584 0.038 0.000 1.157 107 A CA 0.905 52.952 52.037 0.017 0.000 0.780 107 A CB 0.228 19.273 19.000 0.075 0.000 0.828 107 A HN 0.422 nan 8.150 nan 0.000 0.476 108 G N -1.340 107.479 108.800 0.032 0.000 2.168 108 G HA2 -0.175 3.788 3.960 0.005 0.000 0.197 108 G HA3 -0.175 3.788 3.960 0.005 0.000 0.197 108 G C 0.262 175.183 174.900 0.037 0.000 0.997 108 G CA 0.141 45.259 45.100 0.030 0.000 0.658 108 G HN 0.539 nan 8.290 nan 0.000 0.513 109 S N 0.553 116.287 115.700 0.056 0.000 2.549 109 S HA 0.417 4.890 4.470 0.005 0.000 0.283 109 S C 1.371 175.984 174.600 0.023 0.000 1.320 109 S CA 0.455 58.681 58.200 0.044 0.000 1.058 109 S CB 1.725 64.961 63.200 0.060 0.000 0.882 109 S HN 0.417 nan 8.310 nan 0.000 0.498 110 K N 1.834 122.239 120.400 0.008 0.000 2.190 110 K HA 0.190 4.513 4.320 0.005 0.000 0.202 110 K C 1.190 177.785 176.600 -0.009 0.000 1.045 110 K CA 0.870 57.158 56.287 0.001 0.000 0.976 110 K CB -0.594 31.906 32.500 -0.001 0.000 0.849 110 K HN 0.681 nan 8.250 nan 0.000 0.468 111 K N 1.749 122.137 120.400 -0.019 0.000 2.184 111 K HA 0.491 4.814 4.320 0.005 0.000 0.259 111 K C -0.411 176.160 176.600 -0.050 0.000 1.119 111 K CA -0.265 56.004 56.287 -0.030 0.000 0.991 111 K CB 0.045 32.526 32.500 -0.031 0.000 1.522 111 K HN 0.142 nan 8.250 nan 0.000 0.405 112 V N 3.258 123.145 119.914 -0.046 0.000 2.448 112 V HA 0.474 4.597 4.120 0.005 0.000 0.295 112 V C -0.130 175.928 176.094 -0.060 0.000 1.025 112 V CA -0.855 61.405 62.300 -0.068 0.000 0.859 112 V CB 1.487 33.289 31.823 -0.035 0.000 0.988 112 V HN 0.733 nan 8.190 nan 0.000 0.431 113 I N 4.191 124.713 120.570 -0.081 0.000 2.306 113 I HA 0.312 4.485 4.170 0.005 0.000 0.288 113 I C 0.400 176.462 176.117 -0.091 0.000 1.036 113 I CA -0.181 61.073 61.300 -0.076 0.000 1.221 113 I CB 0.907 38.858 38.000 -0.082 0.000 1.385 113 I HN 0.636 nan 8.210 nan 0.000 0.472 114 E N 6.840 126.996 120.200 -0.073 0.000 1.941 114 E HA 0.147 4.500 4.350 0.005 0.000 0.275 114 E C 0.871 177.398 176.600 -0.122 0.000 1.113 114 E CA -0.203 56.146 56.400 -0.086 0.000 0.878 114 E CB 0.934 30.608 29.700 -0.044 0.000 1.070 114 E HN 0.660 nan 8.360 nan 0.000 0.399 115 L N 1.425 122.513 121.223 -0.226 0.000 2.127 115 L HA -0.201 4.142 4.340 0.005 0.000 0.211 115 L C 1.212 177.957 176.870 -0.209 0.000 1.089 115 L CA 1.436 56.097 54.840 -0.298 0.000 0.757 115 L CB -0.329 41.398 42.059 -0.553 0.000 0.899 115 L HN 0.615 nan 8.230 nan 0.000 0.434 116 H N -1.384 117.627 119.070 -0.099 0.000 2.512 116 H HA 0.334 4.893 4.556 0.006 0.000 0.276 116 H C 1.120 176.372 175.328 -0.126 0.000 1.126 116 H CA -0.102 55.863 56.048 -0.138 0.000 1.060 116 H CB 0.470 30.106 29.762 -0.210 0.000 1.646 116 H HN 0.345 nan 8.280 nan 0.000 0.571 117 G N 2.067 110.868 108.800 0.001 0.000 2.569 117 G HA2 -0.329 3.634 3.960 0.005 0.000 0.259 117 G HA3 -0.329 3.634 3.960 0.005 0.000 0.259 117 G C -0.441 174.444 174.900 -0.025 0.000 1.263 117 G CA -0.056 45.036 45.100 -0.012 0.000 0.928 117 G HN 0.705 nan 8.290 nan 0.000 0.572 118 N N -2.919 115.763 118.700 -0.030 0.000 2.708 118 N HA 0.539 5.282 4.740 0.005 0.000 0.257 118 N C 0.265 175.756 175.510 -0.031 0.000 1.373 118 N CA 0.118 53.156 53.050 -0.020 0.000 0.843 118 N CB 1.514 40.005 38.487 0.007 0.000 1.503 118 N HN 1.596 nan 8.380 nan 0.000 0.504 119 V N -3.049 116.882 119.914 0.029 0.000 3.577 119 V HA 0.295 4.418 4.120 0.005 0.000 0.294 119 V C 0.793 177.034 176.094 0.245 0.000 1.317 119 V CA 0.583 62.945 62.300 0.103 0.000 1.169 119 V CB -0.854 31.094 31.823 0.209 0.000 1.011 119 V HN 0.737 nan 8.190 nan 0.000 0.426 120 E N 0.835 121.139 120.200 0.174 0.000 2.250 120 E HA 0.104 4.457 4.350 0.005 0.000 0.192 120 E C 0.280 177.077 176.600 0.329 0.000 0.986 120 E CA 0.362 56.922 56.400 0.266 0.000 0.849 120 E CB 0.350 30.143 29.700 0.156 0.000 0.797 120 E HN 0.766 nan 8.360 nan 0.000 0.482 121 E N -0.225 120.052 120.200 0.129 0.000 2.179 121 E HA 0.398 4.751 4.350 0.005 0.000 0.275 121 E C -1.297 175.283 176.600 -0.034 0.000 0.945 121 E CA -0.348 56.150 56.400 0.164 0.000 0.792 121 E CB 1.386 31.151 29.700 0.109 0.000 1.125 121 E HN -0.013 nan 8.360 nan 0.000 0.397 122 Y N 0.880 121.353 120.300 0.288 0.000 2.581 122 Y HA 0.483 5.036 4.550 0.005 0.000 0.345 122 Y C -0.847 175.303 175.900 0.416 0.000 1.036 122 Y CA -1.019 57.258 58.100 0.296 0.000 1.042 122 Y CB 1.662 40.287 38.460 0.275 0.000 1.289 122 Y HN 0.507 nan 8.280 nan 0.000 0.471 123 Y N -1.626 118.901 120.300 0.378 0.000 2.609 123 Y HA 0.544 5.097 4.550 0.004 0.000 0.336 123 Y C -1.067 175.028 175.900 0.324 0.000 1.129 123 Y CA -2.129 56.181 58.100 0.350 0.000 1.040 123 Y CB 0.392 38.982 38.460 0.217 0.000 1.310 123 Y HN 0.768 nan 8.280 nan 0.000 0.460 124 C N 3.421 123.009 119.300 0.481 0.000 2.657 124 C HA 0.139 4.602 4.460 0.005 0.000 0.404 124 C C 2.024 177.220 174.990 0.343 0.000 1.369 124 C CA 0.408 59.617 59.018 0.319 0.000 1.665 124 C CB -0.423 27.505 27.740 0.314 0.000 2.453 124 C HN 0.964 nan 8.230 nan 0.000 0.599 125 V N 6.436 126.479 119.914 0.215 0.000 2.453 125 V HA -0.154 3.969 4.120 0.005 0.000 0.252 125 V C 2.589 178.823 176.094 0.234 0.000 1.068 125 V CA 2.840 65.290 62.300 0.250 0.000 1.070 125 V CB -0.576 31.387 31.823 0.232 0.000 0.664 125 V HN 0.963 nan 8.190 nan 0.000 0.461 126 R N -0.404 120.205 120.500 0.181 0.000 2.048 126 R HA -0.041 4.302 4.340 0.005 0.000 0.221 126 R C 2.187 178.568 176.300 0.136 0.000 1.174 126 R CA 1.668 57.846 56.100 0.129 0.000 0.971 126 R CB -1.123 29.232 30.300 0.092 0.000 0.863 126 R HN 0.974 nan 8.270 nan 0.000 0.439 127 C N -0.059 119.330 119.300 0.148 0.000 2.696 127 C HA 0.503 4.966 4.460 0.005 0.000 0.264 127 C C 0.926 176.004 174.990 0.147 0.000 1.288 127 C CA 0.476 59.571 59.018 0.128 0.000 1.717 127 C CB -0.842 26.965 27.740 0.111 0.000 1.893 127 C HN 0.853 nan 8.230 nan 0.000 0.577 128 E N -0.190 120.147 120.200 0.228 0.000 3.413 128 E HA -0.256 4.097 4.350 0.005 0.000 0.300 128 E C 0.186 176.911 176.600 0.208 0.000 0.891 128 E CA 0.891 57.433 56.400 0.237 0.000 1.050 128 E CB -1.394 28.344 29.700 0.065 0.000 1.534 128 E HN 0.862 nan 8.360 nan 0.000 0.436 129 K N 1.964 122.499 120.400 0.225 0.000 2.484 129 K HA 0.041 4.364 4.320 0.005 0.000 0.280 129 K C -0.273 176.448 176.600 0.202 0.000 1.013 129 K CA 0.501 56.880 56.287 0.153 0.000 1.029 129 K CB 0.522 33.127 32.500 0.175 0.000 0.902 129 K HN -0.031 nan 8.250 nan 0.000 0.481 130 K N 3.246 123.663 120.400 0.029 0.000 2.205 130 K HA 0.202 4.525 4.320 0.005 0.000 0.279 130 K C -1.075 175.439 176.600 -0.144 0.000 1.027 130 K CA -0.345 55.996 56.287 0.090 0.000 0.932 130 K CB 0.763 33.296 32.500 0.055 0.000 1.032 130 K HN 0.391 nan 8.250 nan 0.000 0.466 131 Y N -0.357 120.068 120.300 0.209 0.000 2.576 131 Y HA 0.224 4.777 4.550 0.005 0.000 0.346 131 Y C 0.645 176.669 175.900 0.207 0.000 1.018 131 Y CA -0.864 57.336 58.100 0.167 0.000 1.050 131 Y CB 2.131 40.680 38.460 0.148 0.000 1.280 131 Y HN 0.631 nan 8.280 nan 0.000 0.474 132 T N -2.409 112.311 114.554 0.277 0.000 2.912 132 T HA 0.252 4.605 4.350 0.005 0.000 0.280 132 T C 0.878 175.657 174.700 0.133 0.000 0.989 132 T CA -0.495 61.741 62.100 0.226 0.000 0.995 132 T CB 1.377 70.316 68.868 0.118 0.000 1.077 132 T HN 0.559 nan 8.240 nan 0.000 0.531 133 V N 0.816 120.818 119.914 0.147 0.000 2.392 133 V HA -0.140 3.983 4.120 0.005 0.000 0.249 133 V C 2.360 178.287 176.094 -0.278 0.000 1.059 133 V CA 2.159 64.409 62.300 -0.083 0.000 1.051 133 V CB -0.911 31.024 31.823 0.187 0.000 0.658 133 V HN 0.958 nan 8.190 nan 0.000 0.455 134 E N -0.737 119.380 120.200 -0.138 0.000 2.152 134 E HA -0.173 4.179 4.350 0.005 0.000 0.192 134 E C 1.907 178.417 176.600 -0.149 0.000 0.983 134 E CA 1.158 57.460 56.400 -0.164 0.000 0.818 134 E CB -0.194 29.456 29.700 -0.084 0.000 0.758 134 E HN 0.635 nan 8.360 nan 0.000 0.467 135 D N 0.710 121.066 120.400 -0.074 0.000 2.116 135 D HA -0.151 4.492 4.640 0.005 0.000 0.193 135 D C 2.086 178.301 176.300 -0.140 0.000 0.998 135 D CA 0.983 54.971 54.000 -0.021 0.000 0.836 135 D CB -0.226 40.676 40.800 0.170 0.000 0.951 135 D HN 0.025 nan 8.370 nan 0.000 0.449 136 V N 1.144 120.893 119.914 -0.274 0.000 2.358 136 V HA -0.188 3.935 4.120 0.005 0.000 0.246 136 V C 2.526 178.374 176.094 -0.409 0.000 1.047 136 V CA 0.966 63.021 62.300 -0.408 0.000 1.035 136 V CB -0.293 31.138 31.823 -0.653 0.000 0.658 136 V HN 0.191 nan 8.190 nan 0.000 0.452 137 I N 0.545 120.814 120.570 -0.502 0.000 2.226 137 I HA -0.245 3.928 4.170 0.005 0.000 0.245 137 I C 2.910 178.882 176.117 -0.242 0.000 1.100 137 I CA 1.909 62.928 61.300 -0.468 0.000 1.374 137 I CB -0.677 37.011 38.000 -0.520 0.000 1.057 137 I HN 0.373 nan 8.210 nan 0.000 0.413 138 K N 1.330 121.615 120.400 -0.192 0.000 2.026 138 K HA -0.202 4.121 4.320 0.005 0.000 0.208 138 K C 2.043 178.577 176.600 -0.109 0.000 1.048 138 K CA 1.733 57.949 56.287 -0.118 0.000 0.929 138 K CB -0.833 31.616 32.500 -0.084 0.000 0.713 138 K HN 0.331 nan 8.250 nan 0.000 0.439 139 K N -0.008 120.310 120.400 -0.138 0.000 2.063 139 K HA 0.034 4.357 4.320 0.005 0.000 0.208 139 K C 2.088 178.613 176.600 -0.124 0.000 1.048 139 K CA 1.460 57.666 56.287 -0.136 0.000 0.928 139 K CB -0.299 32.086 32.500 -0.192 0.000 0.713 139 K HN 0.309 nan 8.250 nan 0.000 0.442 140 L N 0.936 122.075 121.223 -0.140 0.000 2.549 140 L HA -0.127 4.216 4.340 0.005 0.000 0.229 140 L C 1.746 178.590 176.870 -0.043 0.000 1.158 140 L CA 0.733 55.521 54.840 -0.086 0.000 0.842 140 L CB -0.238 41.794 42.059 -0.046 0.000 0.952 140 L HN 0.233 nan 8.230 nan 0.000 0.452 141 E N -0.401 119.767 120.200 -0.052 0.000 2.158 141 E HA -0.127 4.226 4.350 0.005 0.000 0.191 141 E C 2.007 178.592 176.600 -0.025 0.000 0.982 141 E CA 1.386 57.766 56.400 -0.032 0.000 0.823 141 E CB 0.156 29.833 29.700 -0.038 0.000 0.766 141 E HN 0.494 nan 8.360 nan 0.000 0.468 142 S N -1.059 114.621 115.700 -0.033 0.000 2.512 142 S HA 0.157 4.630 4.470 0.005 0.000 0.216 142 S C 0.546 175.132 174.600 -0.024 0.000 1.006 142 S CA -0.525 57.660 58.200 -0.025 0.000 0.915 142 S CB 1.009 64.193 63.200 -0.026 0.000 0.824 142 S HN 0.008 nan 8.310 nan 0.000 0.497 143 S N -0.458 115.223 115.700 -0.031 0.000 2.556 143 S HA 0.535 5.008 4.470 0.005 0.000 0.271 143 S C 0.280 174.869 174.600 -0.020 0.000 1.135 143 S CA 0.291 58.474 58.200 -0.028 0.000 0.858 143 S CB 1.257 64.431 63.200 -0.044 0.000 1.114 143 S HN 0.263 nan 8.310 nan 0.000 0.468 144 D N 0.789 121.191 120.400 0.002 0.000 2.312 144 D HA 0.315 4.958 4.640 0.005 0.000 0.211 144 D C 0.809 177.138 176.300 0.048 0.000 0.964 144 D CA 1.566 55.588 54.000 0.037 0.000 0.877 144 D CB -0.291 40.537 40.800 0.047 0.000 0.924 144 D HN 1.115 nan 8.370 nan 0.000 0.515 145 V N -4.194 115.713 119.914 -0.012 0.000 2.925 145 V HA 0.708 4.831 4.120 0.005 0.000 0.311 145 V C -3.193 172.803 176.094 -0.162 0.000 1.104 145 V CA -2.615 59.649 62.300 -0.059 0.000 0.954 145 V CB 2.152 33.996 31.823 0.034 0.000 1.022 145 V HN 0.004 nan 8.190 nan 0.000 0.427 146 P HA 0.476 nan 4.420 nan 0.000 0.286 146 P C -1.422 175.766 177.300 -0.186 0.000 1.269 146 P CA -0.171 62.761 63.100 -0.280 0.000 0.787 146 P CB 1.309 32.766 31.700 -0.405 0.000 0.920 147 L N 3.119 124.238 121.223 -0.173 0.000 2.362 147 L HA 0.304 4.647 4.340 0.005 0.000 0.271 147 L C 0.665 177.444 176.870 -0.151 0.000 1.002 147 L CA -1.158 53.612 54.840 -0.117 0.000 0.818 147 L CB 1.329 43.354 42.059 -0.056 0.000 1.298 147 L HN 0.512 nan 8.230 nan 0.000 0.420 148 C N 2.550 121.799 119.300 -0.085 0.000 2.642 148 C HA 0.030 4.493 4.460 0.005 0.000 0.420 148 C C 1.814 176.860 174.990 0.093 0.000 1.349 148 C CA -0.194 58.833 59.018 0.014 0.000 1.821 148 C CB -0.230 27.587 27.740 0.129 0.000 2.637 148 C HN 0.825 nan 8.230 nan 0.000 0.605 149 D N 2.311 122.843 120.400 0.220 0.000 2.269 149 D HA -0.063 4.580 4.640 0.005 0.000 0.208 149 D C 1.229 177.599 176.300 0.117 0.000 0.963 149 D CA 1.407 55.502 54.000 0.158 0.000 0.864 149 D CB 0.057 40.976 40.800 0.198 0.000 0.936 149 D HN 0.698 nan 8.370 nan 0.000 0.505 150 D N -0.723 119.758 120.400 0.135 0.000 2.262 150 D HA -0.029 4.614 4.640 0.005 0.000 0.212 150 D C 1.848 178.193 176.300 0.075 0.000 0.964 150 D CA 0.599 54.656 54.000 0.094 0.000 0.875 150 D CB 0.202 41.060 40.800 0.097 0.000 0.996 150 D HN 0.324 nan 8.370 nan 0.000 0.497 151 C N -1.814 117.535 119.300 0.082 0.000 3.911 151 C HA 0.451 4.914 4.460 0.005 0.000 0.318 151 C C 0.773 175.794 174.990 0.051 0.000 1.643 151 C CA -0.488 58.567 59.018 0.062 0.000 1.845 151 C CB -0.893 26.889 27.740 0.069 0.000 2.981 151 C HN 0.181 nan 8.230 nan 0.000 0.656 152 N N 1.075 119.804 118.700 0.049 0.000 2.900 152 N HA -0.162 4.581 4.740 0.005 0.000 0.240 152 N C 0.079 175.604 175.510 0.024 0.000 0.953 152 N CA 1.150 54.217 53.050 0.028 0.000 0.950 152 N CB -1.392 37.107 38.487 0.020 0.000 1.102 152 N HN 0.778 nan 8.380 nan 0.000 0.593 153 S N -0.282 115.444 115.700 0.043 0.000 2.624 153 S HA 0.365 4.838 4.470 0.005 0.000 0.263 153 S C 0.249 174.878 174.600 0.048 0.000 1.287 153 S CA -0.686 57.542 58.200 0.047 0.000 0.990 153 S CB 1.031 64.272 63.200 0.068 0.000 0.950 153 S HN 0.349 nan 8.310 nan 0.000 0.561 154 L N 1.632 122.896 121.223 0.067 0.000 2.453 154 L HA 0.321 4.664 4.340 0.005 0.000 0.272 154 L C -0.711 176.236 176.870 0.129 0.000 1.182 154 L CA 0.592 55.489 54.840 0.094 0.000 0.858 154 L CB -0.263 41.871 42.059 0.125 0.000 1.120 154 L HN 0.482 nan 8.230 nan 0.000 0.474 155 I N 5.533 126.169 120.570 0.111 0.000 2.353 155 I HA 0.426 4.599 4.170 0.005 0.000 0.293 155 I C 0.023 176.355 176.117 0.358 0.000 0.992 155 I CA -0.447 60.931 61.300 0.129 0.000 1.268 155 I CB 0.857 38.816 38.000 -0.067 0.000 1.387 155 I HN 0.702 nan 8.210 nan 0.000 0.478 156 R N 7.000 127.629 120.500 0.215 0.000 2.807 156 R HA 0.677 5.020 4.340 0.005 0.000 0.276 156 R C -3.004 173.283 176.300 -0.023 0.000 0.979 156 R CA -2.011 54.179 56.100 0.150 0.000 0.928 156 R CB 1.428 31.611 30.300 -0.195 0.000 1.191 156 R HN 0.169 nan 8.270 nan 0.000 0.471 157 P HA 0.006 nan 4.420 nan 0.000 0.274 157 P C -0.828 176.302 177.300 -0.284 0.000 1.231 157 P CA -0.380 62.433 63.100 -0.479 0.000 0.790 157 P CB 0.608 32.132 31.700 -0.293 0.000 0.951 158 N N 1.905 120.490 118.700 -0.192 0.000 3.259 158 N HA 0.119 4.862 4.740 0.005 0.000 0.308 158 N C -0.035 175.469 175.510 -0.010 0.000 1.334 158 N CA -0.348 52.766 53.050 0.106 0.000 1.202 158 N CB -1.274 37.319 38.487 0.176 0.000 1.485 158 N HN 0.355 nan 8.380 nan 0.000 0.549 159 I N -2.869 117.644 120.570 -0.095 0.000 2.863 159 I HA 0.561 4.734 4.170 0.005 0.000 0.311 159 I C -0.418 175.634 176.117 -0.108 0.000 1.026 159 I CA -1.237 59.967 61.300 -0.160 0.000 1.077 159 I CB 1.577 39.378 38.000 -0.332 0.000 1.262 159 I HN -0.320 nan 8.210 nan 0.000 0.461 160 V N 3.717 123.565 119.914 -0.111 0.000 2.385 160 V HA 0.299 4.422 4.120 0.005 0.000 0.269 160 V C -0.143 175.831 176.094 -0.200 0.000 1.043 160 V CA -0.079 62.188 62.300 -0.056 0.000 0.906 160 V CB 0.167 31.979 31.823 -0.018 0.000 0.995 160 V HN 0.451 nan 8.190 nan 0.000 0.467 161 F N 3.547 123.420 119.950 -0.130 0.000 2.382 161 F HA 0.455 4.986 4.527 0.006 0.000 0.331 161 F C 0.598 176.349 175.800 -0.081 0.000 1.121 161 F CA -0.418 57.538 58.000 -0.073 0.000 1.183 161 F CB 0.497 39.469 39.000 -0.046 0.000 1.207 161 F HN 0.316 nan 8.300 nan 0.000 0.555 162 F N 1.390 121.449 119.950 0.182 0.000 2.623 162 F HA 0.263 4.793 4.527 0.005 0.000 0.383 162 F C 1.293 177.172 175.800 0.132 0.000 1.077 162 F CA 1.345 59.408 58.000 0.106 0.000 1.268 162 F CB -0.206 38.847 39.000 0.089 0.000 1.053 162 F HN 0.684 nan 8.300 nan 0.000 0.571 163 G N 1.587 110.544 108.800 0.261 0.000 2.195 163 G HA2 -0.231 3.732 3.960 0.005 0.000 0.246 163 G HA3 -0.231 3.732 3.960 0.005 0.000 0.246 163 G C 0.052 175.043 174.900 0.151 0.000 0.984 163 G CA -0.205 45.009 45.100 0.190 0.000 0.633 163 G HN 0.569 nan 8.290 nan 0.000 0.525 164 E N 0.411 120.698 120.200 0.145 0.000 2.248 164 E HA 0.456 4.809 4.350 0.005 0.000 0.272 164 E C -0.257 176.402 176.600 0.098 0.000 1.008 164 E CA -0.852 55.625 56.400 0.128 0.000 0.856 164 E CB 0.618 30.408 29.700 0.151 0.000 1.120 164 E HN 0.251 nan 8.360 nan 0.000 0.397 165 N N 0.971 119.726 118.700 0.092 0.000 2.518 165 N HA 0.112 4.855 4.740 0.005 0.000 0.266 165 N C -0.763 174.792 175.510 0.074 0.000 1.196 165 N CA -0.215 52.881 53.050 0.078 0.000 0.947 165 N CB 0.382 38.910 38.487 0.068 0.000 1.098 165 N HN 0.213 nan 8.380 nan 0.000 0.450 166 L N 3.033 124.299 121.223 0.071 0.000 2.464 166 L HA 0.275 4.618 4.340 0.005 0.000 0.264 166 L C -1.590 175.307 176.870 0.046 0.000 1.199 166 L CA -1.211 53.671 54.840 0.068 0.000 0.818 166 L CB -0.326 41.775 42.059 0.070 0.000 1.102 166 L HN 0.544 nan 8.230 nan 0.000 0.473 167 P HA 0.057 nan 4.420 nan 0.000 0.267 167 P C -0.005 177.301 177.300 0.009 0.000 1.205 167 P CA 0.037 63.147 63.100 0.017 0.000 0.765 167 P CB 0.677 32.380 31.700 0.006 0.000 0.828 168 Q N 3.226 123.032 119.800 0.009 0.000 2.050 168 Q HA -0.191 4.152 4.340 0.005 0.000 0.202 168 Q C 1.552 177.550 176.000 -0.002 0.000 0.980 168 Q CA 2.127 57.934 55.803 0.006 0.000 0.840 168 Q CB -1.211 27.531 28.738 0.007 0.000 0.898 168 Q HN 0.504 nan 8.270 nan 0.000 0.424 169 D N 0.006 120.402 120.400 -0.007 0.000 2.097 169 D HA -0.000 4.643 4.640 0.005 0.000 0.197 169 D C 2.168 178.457 176.300 -0.018 0.000 0.984 169 D CA 1.740 55.733 54.000 -0.012 0.000 0.826 169 D CB -0.443 40.349 40.800 -0.013 0.000 0.973 169 D HN 0.583 nan 8.370 nan 0.000 0.460 170 A N 0.776 123.583 122.820 -0.022 0.000 1.877 170 A HA -0.140 4.183 4.320 0.005 0.000 0.216 170 A C 2.166 179.727 177.584 -0.038 0.000 1.186 170 A CA 1.111 53.127 52.037 -0.034 0.000 0.620 170 A CB -0.769 18.206 19.000 -0.042 0.000 0.822 170 A HN 0.244 nan 8.150 nan 0.000 0.443 171 L N -0.037 121.169 121.223 -0.028 0.000 2.093 171 L HA -0.084 4.259 4.340 0.005 0.000 0.208 171 L C 2.852 179.709 176.870 -0.021 0.000 1.085 171 L CA 2.612 57.436 54.840 -0.026 0.000 0.755 171 L CB -0.918 41.136 42.059 -0.007 0.000 0.904 171 L HN 0.438 nan 8.230 nan 0.000 0.435 172 R N -0.023 120.469 120.500 -0.015 0.000 2.081 172 R HA -0.185 4.158 4.340 0.005 0.000 0.235 172 R C 2.198 178.486 176.300 -0.020 0.000 1.131 172 R CA 1.823 57.915 56.100 -0.013 0.000 0.960 172 R CB -1.519 28.775 30.300 -0.009 0.000 0.856 172 R HN 0.712 nan 8.270 nan 0.000 0.436 173 E N -0.364 119.821 120.200 -0.025 0.000 2.072 173 E HA -0.044 4.309 4.350 0.005 0.000 0.191 173 E C 2.348 178.926 176.600 -0.037 0.000 0.985 173 E CA 0.922 57.304 56.400 -0.029 0.000 0.801 173 E CB -0.233 29.449 29.700 -0.031 0.000 0.750 173 E HN 0.580 nan 8.360 nan 0.000 0.452 174 A N 1.012 123.805 122.820 -0.044 0.000 1.902 174 A HA -0.163 4.160 4.320 0.005 0.000 0.217 174 A C 2.130 179.685 177.584 -0.048 0.000 1.181 174 A CA 1.267 53.271 52.037 -0.055 0.000 0.623 174 A CB -0.598 18.360 19.000 -0.070 0.000 0.818 174 A HN 0.318 nan 8.150 nan 0.000 0.443 175 I N -0.331 120.217 120.570 -0.037 0.000 2.226 175 I HA -0.204 3.969 4.170 0.005 0.000 0.245 175 I C 2.715 178.816 176.117 -0.027 0.000 1.100 175 I CA 1.144 62.426 61.300 -0.030 0.000 1.374 175 I CB -0.652 37.338 38.000 -0.018 0.000 1.057 175 I HN 0.395 nan 8.210 nan 0.000 0.413 176 G N 1.064 109.850 108.800 -0.025 0.000 2.421 176 G HA2 -0.190 3.773 3.960 0.005 0.000 0.216 176 G HA3 -0.190 3.773 3.960 0.005 0.000 0.216 176 G C 1.707 176.591 174.900 -0.025 0.000 1.171 176 G CA 0.574 45.661 45.100 -0.022 0.000 0.775 176 G HN 0.257 nan 8.290 nan 0.000 0.543 177 L N 0.742 121.947 121.223 -0.031 0.000 2.056 177 L HA -0.062 4.281 4.340 0.005 0.000 0.207 177 L C 3.195 180.044 176.870 -0.035 0.000 1.078 177 L CA 1.252 56.072 54.840 -0.033 0.000 0.749 177 L CB -0.359 41.676 42.059 -0.039 0.000 0.901 177 L HN 0.176 nan 8.230 nan 0.000 0.433 178 S N -0.351 115.324 115.700 -0.041 0.000 2.402 178 S HA -0.153 4.320 4.470 0.005 0.000 0.229 178 S C 2.169 176.747 174.600 -0.038 0.000 1.021 178 S CA 1.418 59.591 58.200 -0.046 0.000 0.974 178 S CB -0.221 62.944 63.200 -0.058 0.000 0.800 178 S HN 0.614 nan 8.310 nan 0.000 0.484 179 S N 1.407 117.088 115.700 -0.031 0.000 2.436 179 S HA -0.001 4.472 4.470 0.005 0.000 0.228 179 S C 1.784 176.372 174.600 -0.020 0.000 1.014 179 S CA 0.181 58.366 58.200 -0.024 0.000 0.950 179 S CB -0.151 63.038 63.200 -0.018 0.000 0.784 179 S HN 0.333 nan 8.310 nan 0.000 0.504 180 R N 0.956 121.443 120.500 -0.021 0.000 2.276 180 R HA 0.557 4.899 4.340 0.005 0.000 0.196 180 R C 1.105 177.394 176.300 -0.019 0.000 0.961 180 R CA 0.369 56.458 56.100 -0.018 0.000 1.024 180 R CB -1.047 29.242 30.300 -0.018 0.000 0.940 180 R HN 0.719 nan 8.270 nan 0.000 0.480 181 A N 1.221 124.028 122.820 -0.023 0.000 2.440 181 A HA 0.284 4.607 4.320 0.005 0.000 0.251 181 A C 1.328 178.900 177.584 -0.019 0.000 1.089 181 A CA 0.183 52.207 52.037 -0.023 0.000 0.779 181 A CB 0.398 19.382 19.000 -0.026 0.000 1.022 181 A HN 0.459 nan 8.150 nan 0.000 0.492 182 S N 1.306 116.995 115.700 -0.019 0.000 2.501 182 S HA 0.225 4.698 4.470 0.005 0.000 0.220 182 S C 0.145 174.737 174.600 -0.014 0.000 0.997 182 S CA 0.384 58.574 58.200 -0.016 0.000 0.919 182 S CB -0.305 62.884 63.200 -0.018 0.000 0.778 182 S HN 0.836 nan 8.310 nan 0.000 0.523 183 L N 1.307 122.521 121.223 -0.015 0.000 2.470 183 L HA 0.754 5.097 4.340 0.005 0.000 0.268 183 L C -1.282 175.588 176.870 -0.001 0.000 0.964 183 L CA -0.917 53.920 54.840 -0.005 0.000 0.839 183 L CB 2.165 44.215 42.059 -0.015 0.000 1.276 183 L HN 0.254 nan 8.230 nan 0.000 0.403 184 M N 6.356 125.960 119.600 0.006 0.000 2.227 184 M HA 0.653 5.136 4.480 0.005 0.000 0.335 184 M C -1.772 174.546 176.300 0.030 0.000 1.053 184 M CA -0.029 55.271 55.300 -0.001 0.000 0.973 184 M CB 1.172 33.754 32.600 -0.029 0.000 1.623 184 M HN 0.452 nan 8.290 nan 0.000 0.434 185 I N 5.796 126.389 120.570 0.038 0.000 2.354 185 I HA 0.413 4.586 4.170 0.005 0.000 0.286 185 I C -0.868 175.243 176.117 -0.010 0.000 1.007 185 I CA -0.975 60.359 61.300 0.056 0.000 1.167 185 I CB 1.463 39.548 38.000 0.143 0.000 1.320 185 I HN 0.390 nan 8.210 nan 0.000 0.458 186 V N 7.710 127.602 119.914 -0.036 0.000 2.432 186 V HA 0.362 4.485 4.120 0.005 0.000 0.275 186 V C -0.085 175.949 176.094 -0.099 0.000 1.043 186 V CA -0.369 61.896 62.300 -0.059 0.000 0.925 186 V CB 1.406 33.201 31.823 -0.047 0.000 0.985 186 V HN 0.426 nan 8.190 nan 0.000 0.466 187 L N 3.882 125.050 121.223 -0.092 0.000 2.372 187 L HA 0.729 5.072 4.340 0.005 0.000 0.274 187 L C 0.784 177.603 176.870 -0.084 0.000 0.988 187 L CA 0.065 54.831 54.840 -0.124 0.000 0.833 187 L CB 1.659 43.649 42.059 -0.115 0.000 1.236 187 L HN 0.850 nan 8.230 nan 0.000 0.410 188 G N 1.673 110.419 108.800 -0.089 0.000 2.246 188 G HA2 -0.239 3.724 3.960 0.005 0.000 0.273 188 G HA3 -0.239 3.724 3.960 0.005 0.000 0.273 188 G C 0.042 174.918 174.900 -0.040 0.000 1.055 188 G CA 0.553 45.615 45.100 -0.063 0.000 0.851 188 G HN 0.657 nan 8.290 nan 0.000 0.500 189 S N -1.100 114.583 115.700 -0.030 0.000 2.526 189 S HA 0.711 5.184 4.470 0.005 0.000 0.293 189 S C 1.280 175.889 174.600 0.014 0.000 1.092 189 S CA 0.598 58.793 58.200 -0.008 0.000 0.980 189 S CB 1.542 64.734 63.200 -0.014 0.000 1.048 189 S HN 1.349 nan 8.310 nan 0.000 0.483 190 S N 3.846 119.567 115.700 0.035 0.000 2.562 190 S HA 0.188 4.661 4.470 0.005 0.000 0.221 190 S C 0.763 175.407 174.600 0.073 0.000 0.975 190 S CA 0.088 58.318 58.200 0.051 0.000 0.918 190 S CB -0.957 62.279 63.200 0.060 0.000 0.772 190 S HN 0.964 nan 8.310 nan 0.000 0.531 191 L N 0.175 121.438 121.223 0.066 0.000 3.597 191 L HA -0.149 4.194 4.340 0.005 0.000 0.440 191 L C 0.738 177.653 176.870 0.075 0.000 1.277 191 L CA 0.331 55.217 54.840 0.077 0.000 0.852 191 L CB -2.003 40.182 42.059 0.209 0.000 1.708 191 L HN 0.491 nan 8.230 nan 0.000 0.885 192 V N -4.355 115.605 119.914 0.076 0.000 3.477 192 V HA 0.324 4.447 4.120 0.005 0.000 0.297 192 V C 0.729 176.953 176.094 0.216 0.000 1.433 192 V CA -0.125 62.273 62.300 0.163 0.000 1.052 192 V CB 1.245 33.172 31.823 0.173 0.000 0.895 192 V HN 0.094 nan 8.190 nan 0.000 0.438 193 V N 1.917 121.892 119.914 0.103 0.000 2.370 193 V HA 0.510 4.633 4.120 0.005 0.000 0.279 193 V C -0.496 175.598 176.094 0.001 0.000 1.029 193 V CA -0.473 61.950 62.300 0.206 0.000 0.870 193 V CB 0.695 32.667 31.823 0.249 0.000 0.984 193 V HN 0.406 nan 8.190 nan 0.000 0.451 194 Y N 6.205 126.605 120.300 0.166 0.000 2.376 194 Y HA 0.437 4.991 4.550 0.007 0.000 0.325 194 Y C -0.923 175.050 175.900 0.121 0.000 1.199 194 Y CA -1.950 56.228 58.100 0.130 0.000 1.206 194 Y CB 1.004 39.534 38.460 0.117 0.000 1.229 194 Y HN 0.469 nan 8.280 nan 0.000 0.480 195 P HA 0.094 nan 4.420 nan 0.000 0.249 195 P C 0.880 178.176 177.300 -0.007 0.000 1.229 195 P CA 0.708 63.900 63.100 0.153 0.000 0.788 195 P CB 0.139 31.914 31.700 0.125 0.000 1.072 196 A N 1.310 124.114 122.820 -0.026 0.000 1.978 196 A HA -0.091 4.232 4.320 0.005 0.000 0.220 196 A C 2.341 179.820 177.584 -0.176 0.000 1.170 196 A CA 1.891 53.871 52.037 -0.094 0.000 0.636 196 A CB -1.290 17.661 19.000 -0.083 0.000 0.810 196 A HN 0.260 nan 8.150 nan 0.000 0.448 197 A N -0.620 122.012 122.820 -0.313 0.000 2.121 197 A HA -0.080 4.243 4.320 0.005 0.000 0.218 197 A C 1.760 179.128 177.584 -0.360 0.000 1.154 197 A CA 1.399 53.203 52.037 -0.388 0.000 0.679 197 A CB -0.345 18.222 19.000 -0.722 0.000 0.795 197 A HN 0.649 nan 8.150 nan 0.000 0.458 198 E N -0.446 119.602 120.200 -0.254 0.000 2.478 198 E HA 0.102 4.455 4.350 0.005 0.000 0.194 198 E C 1.493 177.988 176.600 -0.174 0.000 1.045 198 E CA -0.115 56.199 56.400 -0.144 0.000 0.868 198 E CB -0.072 29.659 29.700 0.052 0.000 0.885 198 E HN 0.639 nan 8.360 nan 0.000 0.505 199 L N 0.926 122.046 121.223 -0.172 0.000 2.046 199 L HA -0.138 4.205 4.340 0.005 0.000 0.208 199 L C -0.674 176.093 176.870 -0.172 0.000 1.077 199 L CA 1.326 56.081 54.840 -0.141 0.000 0.747 199 L CB -1.431 40.557 42.059 -0.118 0.000 0.896 199 L HN 0.102 nan 8.230 nan 0.000 0.432 200 P HA -0.184 nan 4.420 nan 0.000 0.218 200 P C 1.771 178.917 177.300 -0.256 0.000 1.149 200 P CA 1.053 64.005 63.100 -0.247 0.000 0.817 200 P CB 0.074 31.581 31.700 -0.322 0.000 0.785 201 L N -0.683 120.323 121.223 -0.361 0.000 2.046 201 L HA -0.120 4.223 4.340 0.005 0.000 0.208 201 L C 2.189 179.001 176.870 -0.097 0.000 1.077 201 L CA 1.672 56.381 54.840 -0.217 0.000 0.747 201 L CB -1.132 40.814 42.059 -0.188 0.000 0.896 201 L HN -0.141 nan 8.230 nan 0.000 0.432 202 I N -0.984 119.531 120.570 -0.092 0.000 2.194 202 I HA -0.369 3.804 4.170 0.005 0.000 0.246 202 I C 2.219 178.308 176.117 -0.046 0.000 1.093 202 I CA 1.892 63.161 61.300 -0.051 0.000 1.355 202 I CB -0.705 37.267 38.000 -0.048 0.000 1.046 202 I HN 0.312 nan 8.210 nan 0.000 0.413 203 T N 0.313 114.830 114.554 -0.062 0.000 2.708 203 T HA -0.122 4.231 4.350 0.005 0.000 0.266 203 T C 1.993 176.674 174.700 -0.032 0.000 1.037 203 T CA 1.340 63.413 62.100 -0.045 0.000 1.146 203 T CB -0.267 68.570 68.868 -0.051 0.000 0.865 203 T HN 0.102 nan 8.240 nan 0.000 0.435 204 V N 1.663 121.556 119.914 -0.035 0.000 2.358 204 V HA -0.128 3.995 4.120 0.005 0.000 0.246 204 V C 2.723 178.814 176.094 -0.005 0.000 1.047 204 V CA 1.425 63.716 62.300 -0.014 0.000 1.035 204 V CB -0.487 31.333 31.823 -0.006 0.000 0.658 204 V HN 0.309 nan 8.190 nan 0.000 0.452 205 R N 0.314 120.810 120.500 -0.006 0.000 2.152 205 R HA -0.066 4.277 4.340 0.005 0.000 0.232 205 R C 2.264 178.564 176.300 0.000 0.000 1.117 205 R CA 1.438 57.539 56.100 0.003 0.000 0.981 205 R CB -0.784 29.520 30.300 0.007 0.000 0.870 205 R HN 0.519 nan 8.270 nan 0.000 0.451 206 S N -0.975 114.721 115.700 -0.007 0.000 2.562 206 S HA 0.130 4.603 4.470 0.005 0.000 0.221 206 S C 1.262 175.859 174.600 -0.005 0.000 0.975 206 S CA 0.767 58.964 58.200 -0.006 0.000 0.918 206 S CB 0.666 63.859 63.200 -0.011 0.000 0.772 206 S HN 0.625 nan 8.310 nan 0.000 0.531 207 G N 0.729 109.527 108.800 -0.004 0.000 2.192 207 G HA2 -0.090 3.873 3.960 0.005 0.000 0.193 207 G HA3 -0.090 3.873 3.960 0.005 0.000 0.193 207 G C 0.238 175.136 174.900 -0.003 0.000 0.999 207 G CA -0.445 44.654 45.100 -0.002 0.000 0.659 207 G HN 0.769 nan 8.290 nan 0.000 0.503 208 G N -0.156 108.640 108.800 -0.007 0.000 2.528 208 G HA2 0.580 4.543 3.960 0.005 0.000 0.289 208 G HA3 0.580 4.543 3.960 0.005 0.000 0.289 208 G C -0.047 174.852 174.900 -0.001 0.000 1.192 208 G CA -0.423 44.672 45.100 -0.007 0.000 0.921 208 G HN 0.353 nan 8.290 nan 0.000 0.512 209 K N -0.857 119.545 120.400 0.004 0.000 2.095 209 K HA 0.546 4.869 4.320 0.005 0.000 0.252 209 K C -1.190 175.424 176.600 0.023 0.000 0.977 209 K CA -0.687 55.610 56.287 0.017 0.000 0.900 209 K CB 1.958 34.472 32.500 0.023 0.000 1.060 209 K HN 0.231 nan 8.250 nan 0.000 0.449 210 L N 1.655 122.899 121.223 0.036 0.000 2.381 210 L HA 0.423 4.766 4.340 0.005 0.000 0.274 210 L C -1.503 175.412 176.870 0.075 0.000 0.988 210 L CA -0.630 54.233 54.840 0.038 0.000 0.824 210 L CB 1.939 44.008 42.059 0.017 0.000 1.263 210 L HN 0.320 nan 8.230 nan 0.000 0.410 211 V N 6.380 126.355 119.914 0.102 0.000 2.495 211 V HA 0.554 4.677 4.120 0.005 0.000 0.298 211 V C -0.139 175.995 176.094 0.065 0.000 1.031 211 V CA -0.424 61.967 62.300 0.151 0.000 0.871 211 V CB 1.809 33.819 31.823 0.313 0.000 0.988 211 V HN 0.631 nan 8.190 nan 0.000 0.432 212 I N 4.632 125.227 120.570 0.042 0.000 2.436 212 I HA 0.504 4.677 4.170 0.005 0.000 0.289 212 I C -0.832 175.240 176.117 -0.075 0.000 1.010 212 I CA -0.850 60.436 61.300 -0.023 0.000 1.098 212 I CB 2.193 40.194 38.000 0.002 0.000 1.266 212 I HN 0.258 nan 8.210 nan 0.000 0.434 213 V N 6.453 126.240 119.914 -0.212 0.000 2.350 213 V HA 0.499 4.622 4.120 0.005 0.000 0.285 213 V C -0.250 175.732 176.094 -0.186 0.000 1.014 213 V CA -0.467 61.636 62.300 -0.328 0.000 0.831 213 V CB 1.191 32.528 31.823 -0.810 0.000 1.000 213 V HN 0.818 nan 8.190 nan 0.000 0.433 214 N N 3.671 122.310 118.700 -0.101 0.000 2.647 214 N HA 0.304 5.047 4.740 0.005 0.000 0.259 214 N C 0.104 175.597 175.510 -0.029 0.000 1.098 214 N CA -0.603 52.411 53.050 -0.060 0.000 0.984 214 N CB 2.361 40.825 38.487 -0.039 0.000 1.683 214 N HN 0.397 nan 8.380 nan 0.000 0.501 215 L N 1.443 122.653 121.223 -0.020 0.000 1.988 215 L HA 0.107 4.450 4.340 0.005 0.000 0.207 215 L C 1.716 178.585 176.870 -0.002 0.000 1.071 215 L CA 1.413 56.249 54.840 -0.006 0.000 0.744 215 L CB -0.556 41.502 42.059 -0.002 0.000 0.893 215 L HN 0.622 nan 8.230 nan 0.000 0.433 216 G N -0.328 108.473 108.800 0.001 0.000 2.699 216 G HA2 0.054 4.017 3.960 0.005 0.000 0.246 216 G HA3 0.054 4.017 3.960 0.005 0.000 0.246 216 G C -0.377 174.525 174.900 0.002 0.000 1.219 216 G CA -0.523 44.580 45.100 0.005 0.000 0.866 216 G HN 0.257 nan 8.290 nan 0.000 0.572 217 E N -0.583 119.618 120.200 0.001 0.000 2.415 217 E HA 0.286 4.639 4.350 0.005 0.000 0.262 217 E C 0.554 177.155 176.600 0.002 0.000 1.038 217 E CA 0.391 56.790 56.400 -0.003 0.000 0.921 217 E CB 0.639 30.334 29.700 -0.008 0.000 0.950 217 E HN 0.547 nan 8.360 nan 0.000 0.438 218 T N -0.912 113.644 114.554 0.003 0.000 2.924 218 T HA 0.317 4.670 4.350 0.005 0.000 0.291 218 T C -2.250 172.417 174.700 -0.055 0.000 1.045 218 T CA -2.272 59.833 62.100 0.008 0.000 1.015 218 T CB 1.680 70.589 68.868 0.068 0.000 1.103 218 T HN 0.031 nan 8.240 nan 0.000 0.496 219 P HA 0.067 nan 4.420 nan 0.000 0.223 219 P C 0.367 177.330 177.300 -0.561 0.000 1.144 219 P CA 0.910 63.777 63.100 -0.387 0.000 0.783 219 P CB -0.179 31.185 31.700 -0.561 0.000 0.771 220 F N -1.560 118.400 119.950 0.015 0.000 2.641 220 F HA 0.123 4.653 4.527 0.005 0.000 0.302 220 F C 1.544 177.345 175.800 0.002 0.000 1.098 220 F CA -0.143 57.863 58.000 0.010 0.000 1.318 220 F CB -0.447 38.555 39.000 0.004 0.000 1.035 220 F HN -0.194 nan 8.300 nan 0.000 0.551 221 D N 1.068 121.505 120.400 0.061 0.000 2.123 221 D HA -0.204 4.439 4.640 0.005 0.000 0.196 221 D C 1.944 178.266 176.300 0.037 0.000 0.992 221 D CA 1.811 55.835 54.000 0.039 0.000 0.833 221 D CB -0.340 40.463 40.800 0.005 0.000 0.954 221 D HN 0.396 nan 8.370 nan 0.000 0.455 222 D N 1.051 121.470 120.400 0.031 0.000 2.178 222 D HA -0.151 4.492 4.640 0.005 0.000 0.201 222 D C 2.097 178.424 176.300 0.046 0.000 0.980 222 D CA 0.593 54.609 54.000 0.028 0.000 0.842 222 D CB -0.646 40.164 40.800 0.017 0.000 0.948 222 D HN 0.468 nan 8.370 nan 0.000 0.472 223 I N -2.702 117.915 120.570 0.080 0.000 3.883 223 I HA 0.394 4.567 4.170 0.005 0.000 0.326 223 I C 0.856 177.010 176.117 0.063 0.000 1.283 223 I CA -0.626 60.721 61.300 0.077 0.000 1.161 223 I CB 0.075 38.140 38.000 0.109 0.000 1.012 223 I HN -0.119 nan 8.210 nan 0.000 0.421 224 A N 1.243 124.099 122.820 0.061 0.000 2.440 224 A HA 0.340 4.662 4.320 0.005 0.000 0.251 224 A C 1.277 178.882 177.584 0.034 0.000 1.089 224 A CA 0.063 52.128 52.037 0.047 0.000 0.779 224 A CB 0.224 19.249 19.000 0.041 0.000 1.022 224 A HN 0.352 nan 8.150 nan 0.000 0.492 225 T N 1.889 116.467 114.554 0.040 0.000 2.821 225 T HA 0.066 4.419 4.350 0.005 0.000 0.267 225 T C 0.423 175.140 174.700 0.030 0.000 1.046 225 T CA 1.250 63.373 62.100 0.039 0.000 1.139 225 T CB -0.352 68.548 68.868 0.054 0.000 0.871 225 T HN 0.465 nan 8.240 nan 0.000 0.454 226 L N 0.835 122.083 121.223 0.041 0.000 2.464 226 L HA 0.565 4.908 4.340 0.005 0.000 0.266 226 L C -0.931 175.906 176.870 -0.056 0.000 0.965 226 L CA -1.137 53.691 54.840 -0.021 0.000 0.833 226 L CB 2.395 44.522 42.059 0.113 0.000 1.296 226 L HN -0.165 nan 8.230 nan 0.000 0.405 227 K N 2.423 122.708 120.400 -0.191 0.000 2.413 227 K HA 0.459 4.782 4.320 0.005 0.000 0.257 227 K C -1.781 174.640 176.600 -0.298 0.000 0.946 227 K CA -0.245 55.956 56.287 -0.144 0.000 0.823 227 K CB 0.842 33.297 32.500 -0.075 0.000 1.109 227 K HN 0.288 nan 8.250 nan 0.000 0.427 228 Y N 3.149 123.398 120.300 -0.086 0.000 2.504 228 Y HA 0.310 4.876 4.550 0.026 0.000 0.339 228 Y C 0.188 176.038 175.900 -0.083 0.000 0.974 228 Y CA -0.695 57.362 58.100 -0.071 0.000 1.232 228 Y CB 1.044 39.432 38.460 -0.120 0.000 1.108 228 Y HN 0.505 nan 8.280 nan 0.000 0.509 229 N N 7.006 125.729 118.700 0.039 0.000 2.739 229 N HA 0.208 4.951 4.740 0.005 0.000 0.266 229 N C -0.732 174.804 175.510 0.043 0.000 1.168 229 N CA 0.173 53.236 53.050 0.021 0.000 1.055 229 N CB 0.170 38.658 38.487 0.002 0.000 1.393 229 N HN 0.728 nan 8.380 nan 0.000 0.514 230 M N -1.515 118.111 119.600 0.044 0.000 2.643 230 M HA 0.321 4.804 4.480 0.005 0.000 0.276 230 M C -1.351 174.964 176.300 0.024 0.000 1.200 230 M CA -0.965 54.366 55.300 0.053 0.000 0.863 230 M CB 1.645 34.312 32.600 0.112 0.000 1.711 230 M HN -0.119 nan 8.290 nan 0.000 0.492 231 D N 1.316 121.731 120.400 0.025 0.000 2.525 231 D HA 0.184 4.827 4.640 0.005 0.000 0.235 231 D C 1.358 177.670 176.300 0.019 0.000 1.137 231 D CA 0.442 54.448 54.000 0.010 0.000 0.868 231 D CB 1.350 42.157 40.800 0.011 0.000 1.180 231 D HN 0.581 nan 8.370 nan 0.000 0.465 232 V N 1.897 121.801 119.914 -0.016 0.000 2.515 232 V HA -0.175 3.948 4.120 0.005 0.000 0.250 232 V C 1.972 178.084 176.094 0.031 0.000 1.058 232 V CA 1.201 63.493 62.300 -0.013 0.000 1.064 232 V CB -0.788 30.987 31.823 -0.080 0.000 0.675 232 V HN 0.546 nan 8.190 nan 0.000 0.461 233 V N 0.770 120.681 119.914 -0.004 0.000 2.358 233 V HA -0.217 3.906 4.120 0.005 0.000 0.246 233 V C 2.783 178.878 176.094 0.001 0.000 1.047 233 V CA 2.426 64.722 62.300 -0.007 0.000 1.035 233 V CB -0.645 31.168 31.823 -0.016 0.000 0.658 233 V HN 0.681 nan 8.190 nan 0.000 0.452 234 E N 0.145 120.354 120.200 0.015 0.000 2.077 234 E HA -0.253 4.100 4.350 0.005 0.000 0.193 234 E C 1.906 178.505 176.600 -0.001 0.000 0.989 234 E CA 1.665 58.070 56.400 0.009 0.000 0.800 234 E CB -0.462 29.253 29.700 0.025 0.000 0.746 234 E HN 0.544 nan 8.360 nan 0.000 0.452 235 F N 0.597 120.476 119.950 -0.119 0.000 2.102 235 F HA -0.112 4.439 4.527 0.039 0.000 0.298 235 F C 2.060 177.733 175.800 -0.211 0.000 1.105 235 F CA 1.852 59.729 58.000 -0.206 0.000 1.239 235 F CB -0.739 38.101 39.000 -0.268 0.000 0.991 235 F HN 0.107 nan 8.300 nan 0.000 0.474 236 A N 0.696 123.458 122.820 -0.097 0.000 1.908 236 A HA -0.225 4.098 4.320 0.005 0.000 0.218 236 A C 2.411 179.876 177.584 -0.197 0.000 1.181 236 A CA 1.800 53.739 52.037 -0.164 0.000 0.627 236 A CB -0.940 18.043 19.000 -0.028 0.000 0.818 236 A HN 0.503 nan 8.150 nan 0.000 0.445 237 R N -0.824 119.593 120.500 -0.138 0.000 2.073 237 R HA -0.133 4.210 4.340 0.005 0.000 0.234 237 R C 2.351 178.561 176.300 -0.151 0.000 1.134 237 R CA 1.318 57.352 56.100 -0.111 0.000 0.952 237 R CB -0.211 30.048 30.300 -0.068 0.000 0.850 237 R HN 0.363 nan 8.270 nan 0.000 0.433 238 R N 0.081 120.455 120.500 -0.210 0.000 2.096 238 R HA -0.086 4.256 4.340 0.005 0.000 0.235 238 R C 2.257 178.389 176.300 -0.280 0.000 1.127 238 R CA 1.207 57.172 56.100 -0.224 0.000 0.968 238 R CB -0.669 29.486 30.300 -0.242 0.000 0.861 238 R HN 0.194 nan 8.270 nan 0.000 0.440 239 V N 1.410 121.058 119.914 -0.443 0.000 2.358 239 V HA -0.237 3.886 4.120 0.005 0.000 0.246 239 V C 2.461 178.458 176.094 -0.161 0.000 1.047 239 V CA 1.693 63.781 62.300 -0.354 0.000 1.035 239 V CB -0.405 31.125 31.823 -0.488 0.000 0.658 239 V HN 0.248 nan 8.190 nan 0.000 0.452 240 M N -0.854 118.659 119.600 -0.145 0.000 2.132 240 M HA -0.127 4.356 4.480 0.005 0.000 0.263 240 M C 2.301 178.563 176.300 -0.063 0.000 1.065 240 M CA 1.608 56.861 55.300 -0.079 0.000 1.122 240 M CB -0.471 32.091 32.600 -0.064 0.000 1.365 240 M HN 0.309 nan 8.290 nan 0.000 0.411 241 E N 0.351 120.507 120.200 -0.074 0.000 2.047 241 E HA -0.153 4.200 4.350 0.005 0.000 0.191 241 E C 1.912 178.485 176.600 -0.045 0.000 0.987 241 E CA 1.079 57.447 56.400 -0.053 0.000 0.799 241 E CB -0.300 29.369 29.700 -0.052 0.000 0.752 241 E HN 0.496 nan 8.360 nan 0.000 0.449 242 E N -0.064 120.101 120.200 -0.057 0.000 2.285 242 E HA -0.037 4.316 4.350 0.005 0.000 0.194 242 E C 1.883 178.469 176.600 -0.024 0.000 0.997 242 E CA 0.710 57.089 56.400 -0.036 0.000 0.845 242 E CB -0.037 29.642 29.700 -0.034 0.000 0.782 242 E HN 0.285 nan 8.360 nan 0.000 0.491 243 G N 0.042 108.825 108.800 -0.029 0.000 3.088 243 G HA2 0.182 4.145 3.960 0.005 0.000 0.217 243 G HA3 0.182 4.145 3.960 0.005 0.000 0.217 243 G C 1.027 175.917 174.900 -0.017 0.000 1.159 243 G CA 0.186 45.276 45.100 -0.017 0.000 0.760 243 G HN 0.305 nan 8.290 nan 0.000 0.550 244 G N 0.307 109.094 108.800 -0.020 0.000 2.323 244 G HA2 -0.279 3.684 3.960 0.005 0.000 0.292 244 G HA3 -0.279 3.684 3.960 0.005 0.000 0.292 244 G C 0.292 175.182 174.900 -0.015 0.000 1.040 244 G CA 0.564 45.654 45.100 -0.017 0.000 0.942 244 G HN 0.485 nan 8.290 nan 0.000 0.506 245 I N 0.000 120.559 120.570 -0.018 0.000 2.984 245 I HA 0.000 4.173 4.170 0.005 0.000 0.288 245 I CA 0.000 61.292 61.300 -0.014 0.000 1.566 245 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 245 I HN 0.000 nan 8.210 nan 0.000 0.494