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 2c24_1_A DATA FIRST_RESID 13 DATA SEQUENCE LLDVQIFKDS PVVGWSGSGM GELETIGDTL PVDTTVTYNG LPTLRLNVQT DATA SEQUENCE TVXXGWWISL LTLRGWNTHD LSQYVENGYL EFDIKGKEGG EDFVIGFRDK DATA SEQUENCE VYERVYGLEI DVTTVISNYV TVTTDWQHVK IPLRDLMKIN NGFDPSSVTC DATA SEQUENCE LVFSKRYADP FTVWFSDIKI TSEDN 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.895 176.870 0.042 0.000 1.165 13 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 13 L CB 0.000 41.844 42.059 -0.358 0.000 0.961 14 L N -1.030 120.263 121.223 0.118 0.000 2.456 14 L HA 0.416 4.757 4.340 0.001 0.000 0.272 14 L C -0.019 177.007 176.870 0.260 0.000 1.189 14 L CA 0.040 54.977 54.840 0.162 0.000 0.846 14 L CB -0.177 41.966 42.059 0.141 0.000 1.111 14 L HN 0.298 nan 8.230 nan 0.000 0.475 15 D N 1.625 122.139 120.400 0.190 0.000 2.423 15 D HA 0.241 4.882 4.640 0.001 0.000 0.238 15 D C -0.362 176.016 176.300 0.130 0.000 1.142 15 D CA 0.079 54.191 54.000 0.187 0.000 0.884 15 D CB 1.238 42.118 40.800 0.133 0.000 1.199 15 D HN 0.410 nan 8.370 nan 0.000 0.438 16 V N 2.693 122.651 119.914 0.074 0.000 2.293 16 V HA 0.132 4.252 4.120 0.001 0.000 0.275 16 V C 0.155 176.240 176.094 -0.016 0.000 1.021 16 V CA -0.746 61.528 62.300 -0.044 0.000 0.815 16 V CB 1.040 32.747 31.823 -0.193 0.000 1.025 16 V HN 0.352 nan 8.190 nan 0.000 0.448 17 Q N 3.006 122.796 119.800 -0.016 0.000 2.296 17 Q HA 0.425 4.765 4.340 0.001 0.000 0.262 17 Q C 0.375 176.371 176.000 -0.006 0.000 0.981 17 Q CA 0.447 56.255 55.803 0.009 0.000 0.905 17 Q CB 1.260 29.995 28.738 -0.006 0.000 1.186 17 Q HN 0.705 nan 8.270 nan 0.000 0.399 18 I N 2.537 123.134 120.570 0.046 0.000 2.899 18 I HA 0.191 4.362 4.170 0.001 0.000 0.257 18 I C 0.060 176.250 176.117 0.122 0.000 1.115 18 I CA 0.080 61.405 61.300 0.042 0.000 1.451 18 I CB 0.358 38.381 38.000 0.039 0.000 1.251 18 I HN 0.499 nan 8.210 nan 0.000 0.456 19 F N 1.262 121.222 119.950 0.017 0.000 2.529 19 F HA 0.406 4.933 4.527 0.001 0.000 0.320 19 F C 0.245 176.091 175.800 0.075 0.000 1.118 19 F CA -0.634 57.390 58.000 0.039 0.000 0.915 19 F CB 1.466 40.501 39.000 0.059 0.000 1.161 19 F HN -0.267 nan 8.300 nan 0.000 0.445 20 K N 1.922 121.819 120.400 -0.839 0.000 2.537 20 K HA 0.153 4.474 4.320 0.001 0.000 0.216 20 K C -0.006 176.020 176.600 -0.956 0.000 1.349 20 K CA 0.869 56.742 56.287 -0.690 0.000 0.841 20 K CB 0.434 32.758 32.500 -0.293 0.000 1.659 20 K HN 0.732 nan 8.250 nan 0.000 0.435 21 D N -0.548 119.442 120.400 -0.684 0.000 2.460 21 D HA 0.062 4.703 4.640 0.001 0.000 0.263 21 D C -0.266 175.980 176.300 -0.091 0.000 1.209 21 D CA -0.213 53.588 54.000 -0.332 0.000 0.818 21 D CB 0.488 41.193 40.800 -0.160 0.000 1.239 21 D HN 0.098 nan 8.370 nan 0.000 0.530 22 S N -0.721 114.950 115.700 -0.049 0.000 2.661 22 S HA 0.768 5.238 4.470 0.001 0.000 0.285 22 S C -2.978 171.763 174.600 0.235 0.000 1.138 22 S CA -1.443 56.823 58.200 0.110 0.000 0.855 22 S CB 1.493 64.717 63.200 0.040 0.000 1.136 22 S HN -0.231 nan 8.310 nan 0.000 0.484 23 P HA 0.179 nan 4.420 nan 0.000 0.265 23 P C -1.079 176.286 177.300 0.109 0.000 1.187 23 P CA -0.184 62.996 63.100 0.133 0.000 0.766 23 P CB 0.247 31.990 31.700 0.073 0.000 0.820 24 V N 4.324 124.286 119.914 0.079 0.000 2.394 24 V HA 0.130 4.250 4.120 0.001 0.000 0.282 24 V C 0.464 176.542 176.094 -0.028 0.000 1.031 24 V CA -0.783 61.534 62.300 0.027 0.000 0.881 24 V CB 1.728 33.559 31.823 0.013 0.000 0.982 24 V HN 0.263 nan 8.190 nan 0.000 0.451 25 V N 5.043 124.928 119.914 -0.048 0.000 2.673 25 V HA 0.606 4.726 4.120 0.001 0.000 0.303 25 V C 0.977 176.953 176.094 -0.195 0.000 1.046 25 V CA 1.627 63.893 62.300 -0.057 0.000 1.126 25 V CB 0.374 32.172 31.823 -0.042 0.000 0.934 25 V HN 1.244 nan 8.190 nan 0.000 0.487 26 G N 3.962 112.729 108.800 -0.054 0.000 2.344 26 G HA2 0.273 4.233 3.960 0.001 0.000 0.282 26 G HA3 0.273 4.233 3.960 0.001 0.000 0.282 26 G C -2.258 172.897 174.900 0.425 0.000 1.281 26 G CA -0.565 44.483 45.100 -0.087 0.000 0.877 26 G HN 0.742 nan 8.290 nan 0.000 0.494 27 W N 0.847 122.306 121.300 0.265 0.000 2.900 27 W HA 0.723 5.384 4.660 0.001 0.000 0.336 27 W C -0.502 176.118 176.519 0.168 0.000 1.064 27 W CA -0.237 57.269 57.345 0.268 0.000 1.237 27 W CB 2.329 32.004 29.460 0.358 0.000 1.391 27 W HN 0.621 nan 8.180 nan 0.000 0.468 28 S N 2.890 118.353 115.700 -0.395 0.000 2.542 28 S HA 0.964 5.435 4.470 0.001 0.000 0.293 28 S C -0.241 173.780 174.600 -0.966 0.000 1.089 28 S CA -0.392 57.594 58.200 -0.356 0.000 0.961 28 S CB 1.916 64.984 63.200 -0.221 0.000 1.062 28 S HN 0.841 nan 8.310 nan 0.000 0.483 29 G N 0.734 109.259 108.800 -0.460 0.000 2.340 29 G HA2 0.631 4.592 3.960 0.001 0.000 0.299 29 G HA3 0.631 4.592 3.960 0.001 0.000 0.299 29 G C -1.437 173.429 174.900 -0.056 0.000 1.291 29 G CA -0.083 44.774 45.100 -0.406 0.000 0.841 29 G HN 1.347 nan 8.290 nan 0.000 0.500 30 S N -2.362 113.132 115.700 -0.343 0.000 2.595 30 S HA 0.619 5.089 4.470 0.001 0.000 0.270 30 S C 1.041 174.967 174.600 -1.123 0.000 1.145 30 S CA 0.537 58.186 58.200 -0.919 0.000 0.825 30 S CB 1.101 64.054 63.200 -0.411 0.000 1.107 30 S HN 2.088 nan 8.310 nan 0.000 0.461 31 G N 0.428 108.307 108.800 -1.535 0.000 2.422 31 G HA2 -0.006 3.954 3.960 0.001 0.000 0.218 31 G HA3 -0.006 3.954 3.960 0.001 0.000 0.218 31 G C 0.843 175.600 174.900 -0.238 0.000 1.146 31 G CA 0.911 45.611 45.100 -0.667 0.000 0.769 31 G HN 0.573 nan 8.290 nan 0.000 0.547 32 M N -0.352 119.097 119.600 -0.251 0.000 2.306 32 M HA 0.282 4.762 4.480 0.001 0.000 0.292 32 M C 1.475 177.695 176.300 -0.134 0.000 1.018 32 M CA 0.624 55.846 55.300 -0.131 0.000 1.007 32 M CB 0.664 33.208 32.600 -0.094 0.000 1.510 32 M HN 0.441 nan 8.290 nan 0.000 0.537 33 G N 1.442 110.131 108.800 -0.186 0.000 2.130 33 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 33 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 33 G C 0.540 175.325 174.900 -0.191 0.000 0.999 33 G CA 0.598 45.594 45.100 -0.174 0.000 0.686 33 G HN 0.435 nan 8.290 nan 0.000 0.515 34 E N -0.721 119.354 120.200 -0.207 0.000 2.110 34 E HA 0.106 4.457 4.350 0.001 0.000 0.193 34 E C 1.454 177.863 176.600 -0.319 0.000 0.988 34 E CA 0.764 57.031 56.400 -0.221 0.000 0.804 34 E CB 0.171 29.764 29.700 -0.180 0.000 0.745 34 E HN 0.634 nan 8.360 nan 0.000 0.458 35 L N 2.011 123.016 121.223 -0.364 0.000 2.360 35 L HA 0.070 4.410 4.340 0.001 0.000 0.276 35 L C 0.018 176.665 176.870 -0.371 0.000 1.121 35 L CA 0.021 54.576 54.840 -0.475 0.000 0.845 35 L CB 0.657 42.441 42.059 -0.458 0.000 1.143 35 L HN -0.024 nan 8.230 nan 0.000 0.452 36 E N 3.592 123.559 120.200 -0.389 0.000 2.299 36 E HA 0.259 4.609 4.350 0.001 0.000 0.272 36 E C -0.887 175.545 176.600 -0.280 0.000 1.043 36 E CA -0.014 56.206 56.400 -0.300 0.000 0.895 36 E CB 0.390 29.916 29.700 -0.290 0.000 1.011 36 E HN 0.777 nan 8.360 nan 0.000 0.432 37 T N 1.983 116.396 114.554 -0.235 0.000 2.896 37 T HA 0.601 4.951 4.350 0.001 0.000 0.297 37 T C -0.455 174.146 174.700 -0.165 0.000 1.108 37 T CA -0.930 61.038 62.100 -0.221 0.000 1.004 37 T CB 1.282 69.982 68.868 -0.280 0.000 1.159 37 T HN 0.451 nan 8.240 nan 0.000 0.499 38 I N 0.876 121.363 120.570 -0.139 0.000 2.534 38 I HA 0.555 4.725 4.170 0.001 0.000 0.288 38 I C 0.761 176.829 176.117 -0.082 0.000 1.077 38 I CA -0.116 61.127 61.300 -0.095 0.000 1.051 38 I CB 1.102 39.063 38.000 -0.065 0.000 1.234 38 I HN 1.248 nan 8.210 nan 0.000 0.425 39 G N 5.724 114.485 108.800 -0.065 0.000 2.305 39 G HA2 -0.280 3.680 3.960 0.001 0.000 0.287 39 G HA3 -0.280 3.680 3.960 0.001 0.000 0.287 39 G C 0.271 175.127 174.900 -0.073 0.000 1.036 39 G CA 0.531 45.608 45.100 -0.040 0.000 0.887 39 G HN 0.929 nan 8.290 nan 0.000 0.505 40 D N -1.704 118.597 120.400 -0.165 0.000 2.811 40 D HA -0.161 4.480 4.640 0.001 0.000 0.231 40 D C 0.540 176.638 176.300 -0.337 0.000 1.157 40 D CA 2.182 55.965 54.000 -0.362 0.000 0.716 40 D CB -1.312 39.266 40.800 -0.371 0.000 1.077 40 D HN 0.912 nan 8.370 nan 0.000 0.428 41 T N -1.081 113.349 114.554 -0.208 0.000 2.841 41 T HA 0.498 4.848 4.350 0.001 0.000 0.296 41 T C -0.933 173.675 174.700 -0.153 0.000 1.166 41 T CA -0.773 61.236 62.100 -0.151 0.000 1.007 41 T CB 1.401 70.230 68.868 -0.065 0.000 1.253 41 T HN -0.062 nan 8.240 nan 0.000 0.511 42 L N 3.561 124.700 121.223 -0.141 0.000 2.453 42 L HA 0.366 4.706 4.340 0.001 0.000 0.272 42 L C -1.957 174.838 176.870 -0.126 0.000 1.182 42 L CA -1.289 53.457 54.840 -0.157 0.000 0.858 42 L CB -0.001 41.959 42.059 -0.164 0.000 1.120 42 L HN 0.503 nan 8.230 nan 0.000 0.474 43 P HA 0.107 nan 4.420 nan 0.000 0.271 43 P C -0.928 176.345 177.300 -0.046 0.000 1.216 43 P CA -0.257 62.797 63.100 -0.077 0.000 0.776 43 P CB 0.591 32.239 31.700 -0.087 0.000 0.881 44 V N 3.366 123.294 119.914 0.025 0.000 2.407 44 V HA 0.186 4.306 4.120 0.001 0.000 0.278 44 V C 0.304 176.481 176.094 0.138 0.000 1.037 44 V CA -0.209 62.151 62.300 0.100 0.000 0.900 44 V CB 1.193 33.129 31.823 0.189 0.000 0.983 44 V HN 0.511 nan 8.190 nan 0.000 0.459 45 D N 3.393 123.916 120.400 0.205 0.000 2.274 45 D HA 0.224 4.865 4.640 0.001 0.000 0.239 45 D C 1.048 177.473 176.300 0.209 0.000 1.104 45 D CA -0.061 54.080 54.000 0.235 0.000 0.840 45 D CB 2.091 43.133 40.800 0.403 0.000 1.100 45 D HN 0.702 nan 8.370 nan 0.000 0.477 46 T N -0.894 113.748 114.554 0.146 0.000 3.037 46 T HA -0.061 4.290 4.350 0.001 0.000 0.251 46 T C 1.728 176.479 174.700 0.086 0.000 1.079 46 T CA 0.856 63.025 62.100 0.115 0.000 1.067 46 T CB 0.031 68.951 68.868 0.086 0.000 0.948 46 T HN 0.411 nan 8.240 nan 0.000 0.496 47 T N 0.828 115.429 114.554 0.078 0.000 2.809 47 T HA 0.118 4.468 4.350 0.001 0.000 0.260 47 T C 0.823 175.532 174.700 0.016 0.000 1.039 47 T CA 0.246 62.371 62.100 0.042 0.000 1.141 47 T CB -0.858 68.030 68.868 0.034 0.000 0.869 47 T HN 0.193 nan 8.240 nan 0.000 0.437 48 V N 3.869 123.781 119.914 -0.002 0.000 2.387 48 V HA 0.441 4.561 4.120 0.001 0.000 0.260 48 V C 0.789 176.940 176.094 0.095 0.000 1.054 48 V CA -0.229 62.024 62.300 -0.078 0.000 0.967 48 V CB -0.107 31.423 31.823 -0.488 0.000 1.036 48 V HN 0.811 nan 8.190 nan 0.000 0.481 49 T N 2.240 116.868 114.554 0.122 0.000 2.940 49 T HA 0.751 5.101 4.350 0.001 0.000 0.288 49 T C -1.144 173.657 174.700 0.169 0.000 1.045 49 T CA -0.809 61.379 62.100 0.146 0.000 1.018 49 T CB 2.211 71.123 68.868 0.073 0.000 1.151 49 T HN 0.444 nan 8.240 nan 0.000 0.529 50 Y N 0.672 120.891 120.300 -0.135 0.000 2.399 50 Y HA 0.358 4.909 4.550 0.001 0.000 0.327 50 Y C -0.187 175.559 175.900 -0.258 0.000 1.111 50 Y CA -0.970 56.895 58.100 -0.392 0.000 1.047 50 Y CB 1.096 38.929 38.460 -1.045 0.000 1.259 50 Y HN 0.916 nan 8.280 nan 0.000 0.434 51 N N 3.776 122.037 118.700 -0.731 0.000 2.725 51 N HA -0.185 4.555 4.740 0.001 0.000 0.249 51 N C 0.764 176.131 175.510 -0.238 0.000 1.103 51 N CA 1.847 54.594 53.050 -0.505 0.000 0.707 51 N CB -1.209 36.970 38.487 -0.514 0.000 1.043 51 N HN 1.607 nan 8.380 nan 0.000 0.553 52 G N -1.164 107.535 108.800 -0.168 0.000 2.176 52 G HA2 -0.285 3.675 3.960 0.001 0.000 0.252 52 G HA3 -0.285 3.675 3.960 0.001 0.000 0.252 52 G C -0.135 174.733 174.900 -0.053 0.000 1.024 52 G CA 0.681 45.728 45.100 -0.089 0.000 0.755 52 G HN 0.457 nan 8.290 nan 0.000 0.507 53 L N -0.844 120.359 121.223 -0.035 0.000 2.393 53 L HA 0.536 4.876 4.340 0.001 0.000 0.260 53 L C -2.252 174.672 176.870 0.091 0.000 1.002 53 L CA -2.644 52.199 54.840 0.005 0.000 0.818 53 L CB 2.480 44.519 42.059 -0.033 0.000 1.369 53 L HN -0.143 nan 8.230 nan 0.000 0.412 54 P HA 0.166 nan 4.420 nan 0.000 0.273 54 P C -0.832 176.744 177.300 0.461 0.000 1.250 54 P CA -0.263 62.989 63.100 0.254 0.000 0.793 54 P CB 0.547 32.395 31.700 0.247 0.000 1.011 55 T N -1.740 113.105 114.554 0.486 0.000 2.942 55 T HA 0.622 4.973 4.350 0.001 0.000 0.289 55 T C -0.687 174.164 174.700 0.252 0.000 1.044 55 T CA -0.884 61.552 62.100 0.559 0.000 1.023 55 T CB 0.746 69.996 68.868 0.637 0.000 1.123 55 T HN 0.169 nan 8.240 nan 0.000 0.512 56 L N 1.322 122.466 121.223 -0.132 0.000 2.282 56 L HA 0.537 4.877 4.340 0.001 0.000 0.288 56 L C 0.278 177.110 176.870 -0.063 0.000 1.033 56 L CA -0.628 53.980 54.840 -0.387 0.000 0.807 56 L CB 1.049 42.543 42.059 -0.941 0.000 1.209 56 L HN 0.730 nan 8.230 nan 0.000 0.423 57 R N 4.949 125.363 120.500 -0.143 0.000 2.198 57 R HA 0.387 4.727 4.340 0.001 0.000 0.339 57 R C -1.364 174.719 176.300 -0.362 0.000 1.020 57 R CA -0.805 55.090 56.100 -0.341 0.000 0.864 57 R CB 0.729 30.850 30.300 -0.298 0.000 1.105 57 R HN 0.597 nan 8.270 nan 0.000 0.463 58 L N 5.466 126.451 121.223 -0.396 0.000 2.259 58 L HA 0.326 4.666 4.340 0.001 0.000 0.288 58 L C -0.940 175.519 176.870 -0.686 0.000 1.051 58 L CA 0.197 54.755 54.840 -0.470 0.000 0.824 58 L CB 0.692 42.524 42.059 -0.379 0.000 1.206 58 L HN 0.646 nan 8.230 nan 0.000 0.429 59 N N 4.318 122.571 118.700 -0.744 0.000 2.577 59 N HA 0.230 4.971 4.740 0.001 0.000 0.275 59 N C -1.707 173.302 175.510 -0.835 0.000 1.091 59 N CA -0.506 52.073 53.050 -0.785 0.000 0.843 59 N CB 1.854 40.001 38.487 -0.567 0.000 1.295 59 N HN 0.448 nan 8.380 nan 0.000 0.530 60 V N 3.989 123.238 119.914 -1.109 0.000 2.461 60 V HA 0.182 4.302 4.120 0.001 0.000 0.275 60 V C 0.716 176.485 176.094 -0.542 0.000 1.047 60 V CA 0.322 62.100 62.300 -0.870 0.000 0.955 60 V CB 1.480 32.698 31.823 -1.009 0.000 0.988 60 V HN 0.765 nan 8.190 nan 0.000 0.471 61 Q N 3.539 123.113 119.800 -0.377 0.000 2.349 61 Q HA 0.182 4.522 4.340 0.001 0.000 0.209 61 Q C 0.624 176.522 176.000 -0.171 0.000 0.920 61 Q CA 0.997 56.648 55.803 -0.254 0.000 0.901 61 Q CB 0.604 29.211 28.738 -0.218 0.000 1.021 61 Q HN 0.967 nan 8.270 nan 0.000 0.519 62 T N -4.321 110.142 114.554 -0.152 0.000 2.716 62 T HA 0.352 4.702 4.350 0.001 0.000 0.286 62 T C 0.680 175.349 174.700 -0.051 0.000 1.052 62 T CA -0.504 61.544 62.100 -0.087 0.000 1.024 62 T CB 1.421 70.246 68.868 -0.072 0.000 1.349 62 T HN -0.208 nan 8.240 nan 0.000 0.525 63 T N 0.174 114.721 114.554 -0.013 0.000 2.739 63 T HA 0.331 4.682 4.350 0.001 0.000 0.246 63 T C 0.740 175.466 174.700 0.043 0.000 1.058 63 T CA 0.918 63.036 62.100 0.030 0.000 1.184 63 T CB -0.592 68.297 68.868 0.035 0.000 0.887 63 T HN 0.935 nan 8.240 nan 0.000 0.408 68 W N 1.938 123.296 121.300 0.097 0.000 3.127 68 W HA 0.814 5.474 4.660 0.001 0.000 0.330 68 W C -1.322 175.311 176.519 0.191 0.000 1.187 68 W CA -2.112 55.272 57.345 0.066 0.000 1.198 68 W CB 1.128 30.612 29.460 0.040 0.000 1.408 68 W HN 0.879 nan 8.180 nan 0.000 0.529 69 W N 3.464 124.912 121.300 0.246 0.000 3.107 69 W HA 0.843 5.504 4.660 0.001 0.000 0.331 69 W C -2.388 174.333 176.519 0.337 0.000 1.204 69 W CA -1.573 55.861 57.345 0.149 0.000 1.184 69 W CB 1.237 30.665 29.460 -0.053 0.000 1.421 69 W HN 0.507 nan 8.180 nan 0.000 0.544 70 I N 2.243 123.248 120.570 0.725 0.000 2.827 70 I HA 0.459 4.629 4.170 0.001 0.000 0.298 70 I C -1.393 175.051 176.117 0.544 0.000 1.235 70 I CA -0.352 61.276 61.300 0.546 0.000 1.021 70 I CB 2.572 40.852 38.000 0.467 0.000 1.259 70 I HN 0.471 nan 8.210 nan 0.000 0.427 71 S N 7.255 123.203 115.700 0.415 0.000 2.733 71 S HA 0.646 5.116 4.470 0.001 0.000 0.294 71 S C -1.361 173.262 174.600 0.038 0.000 1.149 71 S CA -0.559 57.778 58.200 0.228 0.000 1.034 71 S CB 0.839 64.183 63.200 0.238 0.000 1.015 71 S HN 0.479 nan 8.310 nan 0.000 0.486 72 L N 5.314 126.580 121.223 0.072 0.000 2.296 72 L HA 0.603 4.944 4.340 0.001 0.000 0.286 72 L C -0.820 175.932 176.870 -0.196 0.000 1.023 72 L CA -0.579 54.233 54.840 -0.047 0.000 0.812 72 L CB 1.437 43.591 42.059 0.158 0.000 1.223 72 L HN 0.498 nan 8.230 nan 0.000 0.421 73 L N 3.158 124.179 121.223 -0.337 0.000 2.316 73 L HA 0.413 4.753 4.340 0.001 0.000 0.280 73 L C 0.443 177.098 176.870 -0.358 0.000 1.006 73 L CA -0.639 53.998 54.840 -0.338 0.000 0.836 73 L CB 1.820 43.667 42.059 -0.354 0.000 1.221 73 L HN 0.619 nan 8.230 nan 0.000 0.418 74 T N -0.508 113.772 114.554 -0.457 0.000 2.918 74 T HA 0.223 4.574 4.350 0.001 0.000 0.302 74 T C 1.021 175.564 174.700 -0.263 0.000 1.045 74 T CA -0.582 61.235 62.100 -0.471 0.000 1.114 74 T CB 1.476 69.912 68.868 -0.721 0.000 0.965 74 T HN 0.316 nan 8.240 nan 0.000 0.540 75 L N 1.222 122.329 121.223 -0.194 0.000 2.162 75 L HA 0.255 4.595 4.340 0.001 0.000 0.205 75 L C 2.004 178.764 176.870 -0.183 0.000 1.086 75 L CA 1.352 56.091 54.840 -0.168 0.000 0.778 75 L CB -0.273 41.698 42.059 -0.147 0.000 0.928 75 L HN 0.637 nan 8.230 nan 0.000 0.446 76 R N -0.717 119.699 120.500 -0.140 0.000 2.647 76 R HA 0.337 4.678 4.340 0.001 0.000 0.295 76 R C 0.393 176.666 176.300 -0.045 0.000 1.267 76 R CA 0.386 56.437 56.100 -0.082 0.000 1.386 76 R CB 0.307 30.592 30.300 -0.024 0.000 1.309 76 R HN 0.190 nan 8.270 nan 0.000 0.692 77 G N 0.588 109.320 108.800 -0.114 0.000 2.283 77 G HA2 -0.317 3.643 3.960 0.001 0.000 0.280 77 G HA3 -0.317 3.643 3.960 0.001 0.000 0.280 77 G C 0.294 175.235 174.900 0.069 0.000 1.029 77 G CA 0.930 45.982 45.100 -0.079 0.000 0.840 77 G HN 0.724 nan 8.290 nan 0.000 0.505 78 W N -2.665 118.653 121.300 0.030 0.000 0.882 78 W HA -0.227 4.434 4.660 0.000 0.000 0.228 78 W C 0.998 177.535 176.519 0.030 0.000 0.954 78 W CA 0.096 57.459 57.345 0.030 0.000 0.359 78 W CB -1.698 27.783 29.460 0.036 0.000 1.954 78 W HN 0.548 nan 8.180 nan 0.000 1.129 79 N N 1.054 119.876 118.700 0.204 0.000 2.453 79 N HA 0.330 5.071 4.740 0.001 0.000 0.253 79 N C 0.610 176.189 175.510 0.114 0.000 1.252 79 N CA 0.988 54.126 53.050 0.146 0.000 0.917 79 N CB 0.479 39.035 38.487 0.116 0.000 1.117 79 N HN 0.047 nan 8.380 nan 0.000 0.442 80 T N -1.363 113.247 114.554 0.093 0.000 2.913 80 T HA 0.135 4.485 4.350 0.001 0.000 0.297 80 T C -0.487 174.271 174.700 0.097 0.000 1.029 80 T CA -0.261 61.876 62.100 0.062 0.000 1.104 80 T CB 0.837 69.710 68.868 0.008 0.000 0.964 80 T HN 0.496 nan 8.240 nan 0.000 0.532 81 H N 0.392 119.439 119.070 -0.039 0.000 2.609 81 H HA 0.362 4.919 4.556 0.001 0.000 0.344 81 H C -1.072 174.215 175.328 -0.068 0.000 1.040 81 H CA -0.669 55.350 56.048 -0.049 0.000 1.216 81 H CB 1.334 31.057 29.762 -0.066 0.000 1.529 81 H HN 0.692 nan 8.280 nan 0.000 0.519 82 D N 4.862 125.006 120.400 -0.427 0.000 2.342 82 D HA 0.031 4.672 4.640 0.001 0.000 0.260 82 D C 0.176 176.354 176.300 -0.203 0.000 1.278 82 D CA 0.257 54.104 54.000 -0.255 0.000 0.910 82 D CB 0.472 41.154 40.800 -0.196 0.000 1.079 82 D HN 0.621 nan 8.370 nan 0.000 0.496 83 L N 2.992 124.164 121.223 -0.086 0.000 2.965 83 L HA 0.039 4.379 4.340 0.001 0.000 0.254 83 L C 2.065 179.016 176.870 0.134 0.000 1.220 83 L CA -0.164 54.669 54.840 -0.012 0.000 1.023 83 L CB 0.141 42.103 42.059 -0.161 0.000 1.355 83 L HN 0.295 nan 8.230 nan 0.000 0.545 84 S N -0.985 114.766 115.700 0.085 0.000 2.383 84 S HA -0.205 4.265 4.470 0.001 0.000 0.227 84 S C 1.658 176.302 174.600 0.073 0.000 1.026 84 S CA 0.745 58.980 58.200 0.059 0.000 0.981 84 S CB -0.163 63.046 63.200 0.014 0.000 0.818 84 S HN 0.519 nan 8.310 nan 0.000 0.472 85 Q N -0.471 119.384 119.800 0.091 0.000 2.436 85 Q HA 0.047 4.387 4.340 0.001 0.000 0.209 85 Q C 0.955 176.915 176.000 -0.066 0.000 0.965 85 Q CA 0.965 56.760 55.803 -0.014 0.000 0.910 85 Q CB -0.253 28.428 28.738 -0.095 0.000 0.980 85 Q HN 0.756 nan 8.270 nan 0.000 0.491 86 Y N -1.564 118.723 120.300 -0.022 0.000 2.497 86 Y HA -0.017 4.534 4.550 0.001 0.000 0.265 86 Y C 1.980 177.850 175.900 -0.050 0.000 1.111 86 Y CA -0.029 58.058 58.100 -0.022 0.000 1.288 86 Y CB 0.344 38.798 38.460 -0.010 0.000 1.082 86 Y HN -0.108 nan 8.280 nan 0.000 0.536 87 V N -0.052 119.917 119.914 0.092 0.000 2.307 87 V HA -0.264 3.856 4.120 0.001 0.000 0.245 87 V C 2.167 178.250 176.094 -0.017 0.000 1.045 87 V CA 1.844 64.158 62.300 0.024 0.000 1.024 87 V CB -0.428 31.412 31.823 0.029 0.000 0.651 87 V HN 0.371 nan 8.190 nan 0.000 0.449 88 E N 0.551 120.741 120.200 -0.017 0.000 2.072 88 E HA -0.278 4.072 4.350 0.001 0.000 0.218 88 E C 1.422 177.982 176.600 -0.067 0.000 1.051 88 E CA 1.980 58.360 56.400 -0.033 0.000 0.880 88 E CB -0.120 29.561 29.700 -0.031 0.000 0.783 88 E HN 0.598 nan 8.360 nan 0.000 0.473 89 N N -1.050 117.597 118.700 -0.088 0.000 2.143 89 N HA 0.087 4.828 4.740 0.001 0.000 0.222 89 N C 0.245 175.584 175.510 -0.285 0.000 1.264 89 N CA 0.275 53.234 53.050 -0.151 0.000 0.897 89 N CB 1.178 39.632 38.487 -0.055 0.000 1.092 89 N HN -0.001 nan 8.380 nan 0.000 0.516 90 G N 0.209 108.913 108.800 -0.159 0.000 2.664 90 G HA2 0.290 4.251 3.960 0.001 0.000 0.242 90 G HA3 0.290 4.251 3.960 0.001 0.000 0.242 90 G C -0.944 173.801 174.900 -0.258 0.000 1.225 90 G CA 0.233 45.301 45.100 -0.053 0.000 0.849 90 G HN 0.047 nan 8.290 nan 0.000 0.581 91 Y N -1.264 119.126 120.300 0.150 0.000 2.602 91 Y HA 0.478 5.028 4.550 0.001 0.000 0.342 91 Y C -0.080 175.924 175.900 0.173 0.000 1.029 91 Y CA -1.014 57.168 58.100 0.137 0.000 1.080 91 Y CB 2.270 40.806 38.460 0.127 0.000 1.284 91 Y HN 0.478 nan 8.280 nan 0.000 0.485 92 L N 2.302 123.746 121.223 0.368 0.000 2.262 92 L HA 0.496 4.836 4.340 0.001 0.000 0.288 92 L C -0.880 176.202 176.870 0.354 0.000 1.035 92 L CA -0.194 54.884 54.840 0.396 0.000 0.820 92 L CB 0.453 42.798 42.059 0.478 0.000 1.204 92 L HN 0.607 nan 8.230 nan 0.000 0.424 93 E N 5.664 126.062 120.200 0.330 0.000 2.195 93 E HA 0.697 5.047 4.350 0.001 0.000 0.271 93 E C -1.462 175.327 176.600 0.315 0.000 0.923 93 E CA -0.549 55.939 56.400 0.146 0.000 0.790 93 E CB 2.060 31.878 29.700 0.197 0.000 1.155 93 E HN 0.546 nan 8.360 nan 0.000 0.402 94 F N -1.321 118.620 119.950 -0.015 0.000 2.744 94 F HA 0.400 4.927 4.527 0.000 0.000 0.311 94 F C -1.530 174.315 175.800 0.075 0.000 1.144 94 F CA -1.246 56.851 58.000 0.162 0.000 0.938 94 F CB 1.093 40.309 39.000 0.359 0.000 1.292 94 F HN 0.129 nan 8.300 nan 0.000 0.444 95 D N 2.114 122.764 120.400 0.417 0.000 2.181 95 D HA 0.668 5.308 4.640 0.001 0.000 0.248 95 D C -0.999 175.660 176.300 0.599 0.000 1.020 95 D CA -0.174 54.037 54.000 0.352 0.000 0.891 95 D CB 3.026 43.955 40.800 0.216 0.000 1.187 95 D HN 0.747 nan 8.370 nan 0.000 0.443 96 I N 0.597 121.414 120.570 0.411 0.000 2.752 96 I HA 0.309 4.479 4.170 0.001 0.000 0.295 96 I C -1.748 174.193 176.117 -0.294 0.000 1.219 96 I CA -0.660 60.676 61.300 0.061 0.000 1.030 96 I CB 2.197 40.195 38.000 -0.004 0.000 1.259 96 I HN 0.368 nan 8.210 nan 0.000 0.423 97 K N 5.279 125.299 120.400 -0.633 0.000 2.508 97 K HA 0.805 5.125 4.320 0.001 0.000 0.260 97 K C -1.208 175.250 176.600 -0.237 0.000 0.949 97 K CA -0.765 55.175 56.287 -0.579 0.000 0.834 97 K CB 2.183 34.030 32.500 -1.088 0.000 1.365 97 K HN 0.602 nan 8.250 nan 0.000 0.437 98 G N 0.922 109.649 108.800 -0.121 0.000 2.552 98 G HA2 0.235 4.195 3.960 0.001 0.000 0.324 98 G HA3 0.235 4.195 3.960 0.001 0.000 0.324 98 G C -0.280 174.703 174.900 0.139 0.000 1.217 98 G CA -0.796 44.314 45.100 0.018 0.000 0.989 98 G HN 0.728 nan 8.290 nan 0.000 0.490 99 K N -0.921 119.588 120.400 0.182 0.000 2.366 99 K HA 0.026 4.346 4.320 0.001 0.000 0.198 99 K C 1.525 178.174 176.600 0.082 0.000 1.044 99 K CA 1.645 58.059 56.287 0.212 0.000 0.973 99 K CB 0.138 32.741 32.500 0.172 0.000 0.767 99 K HN 0.734 nan 8.250 nan 0.000 0.475 100 E N -2.387 117.839 120.200 0.044 0.000 2.640 100 E HA 0.138 4.488 4.350 0.001 0.000 0.197 100 E C 0.196 176.791 176.600 -0.008 0.000 0.925 100 E CA 0.128 56.537 56.400 0.014 0.000 1.604 100 E CB 0.984 30.694 29.700 0.018 0.000 1.769 100 E HN 0.117 nan 8.360 nan 0.000 0.965 101 G N 0.041 108.833 108.800 -0.013 0.000 2.576 101 G HA2 0.283 4.244 3.960 0.001 0.000 0.686 101 G HA3 0.283 4.244 3.960 0.001 0.000 0.686 101 G C 0.609 175.485 174.900 -0.040 0.000 1.242 101 G CA -0.058 45.021 45.100 -0.035 0.000 0.819 101 G HN 1.092 nan 8.290 nan 0.000 0.655 102 G N -0.468 108.298 108.800 -0.057 0.000 2.176 102 G HA2 -0.023 3.938 3.960 0.001 0.000 0.252 102 G HA3 -0.023 3.938 3.960 0.001 0.000 0.252 102 G C 0.224 175.073 174.900 -0.085 0.000 1.024 102 G CA 1.330 46.390 45.100 -0.066 0.000 0.755 102 G HN 1.276 nan 8.290 nan 0.000 0.507 103 E N 0.305 120.439 120.200 -0.109 0.000 2.373 103 E HA 0.541 4.892 4.350 0.001 0.000 0.267 103 E C 0.009 176.451 176.600 -0.264 0.000 1.032 103 E CA 0.004 56.286 56.400 -0.197 0.000 0.889 103 E CB 0.997 30.569 29.700 -0.212 0.000 0.984 103 E HN 0.264 nan 8.360 nan 0.000 0.425 104 D N 1.413 121.647 120.400 -0.276 0.000 2.934 104 D HA 0.499 5.139 4.640 0.001 0.000 0.230 104 D C -1.627 174.603 176.300 -0.117 0.000 1.204 104 D CA -0.557 53.300 54.000 -0.239 0.000 0.873 104 D CB 0.679 41.508 40.800 0.049 0.000 1.645 104 D HN 0.278 nan 8.370 nan 0.000 0.502 105 F N -0.004 119.888 119.950 -0.096 0.000 2.741 105 F HA 0.579 5.106 4.527 0.001 0.000 0.311 105 F C -1.259 174.537 175.800 -0.007 0.000 1.149 105 F CA -1.266 56.730 58.000 -0.008 0.000 0.930 105 F CB 0.434 39.566 39.000 0.221 0.000 1.312 105 F HN 0.021 nan 8.300 nan 0.000 0.450 106 V N 2.717 122.739 119.914 0.180 0.000 2.614 106 V HA 0.373 4.493 4.120 0.001 0.000 0.291 106 V C -0.036 176.228 176.094 0.283 0.000 1.049 106 V CA -0.196 62.162 62.300 0.096 0.000 1.038 106 V CB 1.176 32.987 31.823 -0.021 0.000 0.980 106 V HN 0.755 nan 8.190 nan 0.000 0.481 107 I N 2.886 123.564 120.570 0.180 0.000 2.656 107 I HA 0.833 5.004 4.170 0.001 0.000 0.292 107 I C 0.092 176.207 176.117 -0.005 0.000 1.144 107 I CA 0.189 61.620 61.300 0.220 0.000 1.038 107 I CB 1.924 40.098 38.000 0.289 0.000 1.244 107 I HN 0.812 nan 8.210 nan 0.000 0.420 108 G N 5.160 113.844 108.800 -0.193 0.000 2.393 108 G HA2 0.378 4.339 3.960 0.001 0.000 0.264 108 G HA3 0.378 4.339 3.960 0.001 0.000 0.264 108 G C -2.039 172.465 174.900 -0.661 0.000 1.221 108 G CA -0.530 44.369 45.100 -0.336 0.000 0.912 108 G HN 0.410 nan 8.290 nan 0.000 0.483 109 F N -0.164 119.732 119.950 -0.089 0.000 2.603 109 F HA 0.834 5.362 4.527 0.001 0.000 0.317 109 F C 0.297 176.157 175.800 0.100 0.000 1.066 109 F CA -0.777 57.216 58.000 -0.012 0.000 0.941 109 F CB 2.648 41.672 39.000 0.040 0.000 1.291 109 F HN 0.519 nan 8.300 nan 0.000 0.472 110 R N 1.350 122.087 120.500 0.395 0.000 2.621 110 R HA 0.468 4.808 4.340 0.001 0.000 0.292 110 R C -1.610 174.880 176.300 0.317 0.000 0.969 110 R CA -0.667 55.639 56.100 0.344 0.000 0.887 110 R CB 1.506 31.910 30.300 0.174 0.000 1.180 110 R HN 0.799 nan 8.270 nan 0.000 0.450 111 D N 2.234 122.742 120.400 0.180 0.000 2.569 111 D HA 0.346 4.987 4.640 0.001 0.000 0.266 111 D C -1.060 175.171 176.300 -0.114 0.000 1.164 111 D CA -0.586 53.339 54.000 -0.124 0.000 1.071 111 D CB 1.127 41.577 40.800 -0.583 0.000 1.183 111 D HN 0.405 nan 8.370 nan 0.000 0.613 112 K N -0.253 120.032 120.400 -0.192 0.000 2.588 112 K HA 0.490 4.810 4.320 0.001 0.000 0.250 112 K C -2.163 174.248 176.600 -0.315 0.000 0.972 112 K CA -0.764 55.364 56.287 -0.265 0.000 0.821 112 K CB 1.700 34.041 32.500 -0.266 0.000 1.249 112 K HN 0.323 nan 8.250 nan 0.000 0.442 113 V N 5.551 125.258 119.914 -0.344 0.000 2.462 113 V HA 0.196 4.316 4.120 0.001 0.000 0.288 113 V C -0.048 175.899 176.094 -0.245 0.000 1.020 113 V CA -0.712 61.434 62.300 -0.257 0.000 0.857 113 V CB 0.992 32.694 31.823 -0.203 0.000 1.013 113 V HN 0.794 nan 8.190 nan 0.000 0.431 114 Y N 1.736 121.987 120.300 -0.082 0.000 2.421 114 Y HA -0.102 4.448 4.550 0.001 0.000 0.292 114 Y C 2.002 177.856 175.900 -0.077 0.000 1.136 114 Y CA 1.308 59.364 58.100 -0.074 0.000 1.255 114 Y CB -0.004 38.422 38.460 -0.056 0.000 0.991 114 Y HN 0.627 nan 8.280 nan 0.000 0.552 115 E N -0.308 119.926 120.200 0.057 0.000 2.481 115 E HA -0.005 4.345 4.350 0.001 0.000 0.195 115 E C 0.712 177.288 176.600 -0.040 0.000 1.047 115 E CA 0.127 56.536 56.400 0.015 0.000 0.867 115 E CB 0.087 29.795 29.700 0.013 0.000 0.858 115 E HN 0.084 nan 8.360 nan 0.000 0.513 116 R N 1.473 121.901 120.500 -0.120 0.000 2.391 116 R HA 0.078 4.419 4.340 0.001 0.000 0.310 116 R C 0.890 177.007 176.300 -0.305 0.000 1.174 116 R CA -0.095 55.846 56.100 -0.265 0.000 1.118 116 R CB 0.339 30.399 30.300 -0.399 0.000 1.134 116 R HN 0.110 nan 8.270 nan 0.000 0.524 117 V N 2.644 122.475 119.914 -0.138 0.000 2.626 117 V HA -0.217 3.903 4.120 0.001 0.000 0.252 117 V C 1.396 177.479 176.094 -0.018 0.000 1.067 117 V CA 1.104 63.381 62.300 -0.038 0.000 1.081 117 V CB -1.012 30.838 31.823 0.045 0.000 0.686 117 V HN 0.799 nan 8.190 nan 0.000 0.468 118 Y N 1.073 121.369 120.300 -0.007 0.000 2.529 118 Y HA 0.650 5.200 4.550 0.001 0.000 0.290 118 Y C 0.920 176.814 175.900 -0.011 0.000 1.177 118 Y CA -0.375 57.720 58.100 -0.008 0.000 1.305 118 Y CB -0.587 37.871 38.460 -0.004 0.000 1.047 118 Y HN 0.314 nan 8.280 nan 0.000 0.522 119 G N 0.470 109.118 108.800 -0.253 0.000 2.213 119 G HA2 0.211 4.171 3.960 0.001 0.000 0.249 119 G HA3 0.211 4.171 3.960 0.001 0.000 0.249 119 G C -0.586 174.168 174.900 -0.243 0.000 2.618 119 G CA -0.700 44.290 45.100 -0.182 0.000 0.788 119 G HN 0.110 nan 8.290 nan 0.000 0.498 120 L N 0.544 121.659 121.223 -0.179 0.000 2.127 120 L HA 0.110 4.450 4.340 0.001 0.000 0.211 120 L C 1.335 178.071 176.870 -0.224 0.000 1.089 120 L CA 1.546 56.261 54.840 -0.209 0.000 0.757 120 L CB -0.382 41.577 42.059 -0.167 0.000 0.899 120 L HN 0.654 nan 8.230 nan 0.000 0.434 121 E N -0.996 119.115 120.200 -0.149 0.000 2.241 121 E HA 0.489 4.839 4.350 0.001 0.000 0.263 121 E C -0.937 175.648 176.600 -0.024 0.000 0.882 121 E CA -0.234 56.110 56.400 -0.093 0.000 0.769 121 E CB 2.264 31.926 29.700 -0.062 0.000 1.185 121 E HN -0.010 nan 8.360 nan 0.000 0.415 122 I N 2.326 122.919 120.570 0.038 0.000 2.441 122 I HA 0.271 4.441 4.170 0.001 0.000 0.295 122 I C -0.623 175.661 176.117 0.278 0.000 0.994 122 I CA -0.860 60.525 61.300 0.142 0.000 1.144 122 I CB 1.556 39.660 38.000 0.173 0.000 1.314 122 I HN 0.378 nan 8.210 nan 0.000 0.445 123 D N 5.170 125.675 120.400 0.174 0.000 2.163 123 D HA 0.438 5.078 4.640 0.001 0.000 0.248 123 D C -0.658 175.646 176.300 0.006 0.000 1.035 123 D CA -0.120 53.952 54.000 0.119 0.000 0.872 123 D CB 2.168 42.998 40.800 0.049 0.000 1.183 123 D HN 0.200 nan 8.370 nan 0.000 0.445 124 V N -0.453 119.357 119.914 -0.172 0.000 2.409 124 V HA 0.840 4.960 4.120 0.001 0.000 0.291 124 V C -0.107 175.914 176.094 -0.121 0.000 1.020 124 V CA -0.673 61.483 62.300 -0.240 0.000 0.848 124 V CB 1.098 32.588 31.823 -0.555 0.000 0.990 124 V HN 0.644 nan 8.190 nan 0.000 0.430 125 T N 0.678 115.196 114.554 -0.059 0.000 2.896 125 T HA 0.838 5.188 4.350 0.001 0.000 0.297 125 T C -0.358 174.348 174.700 0.009 0.000 1.108 125 T CA -0.394 61.690 62.100 -0.026 0.000 1.004 125 T CB 2.135 70.988 68.868 -0.025 0.000 1.159 125 T HN 1.027 nan 8.240 nan 0.000 0.499 126 T N -0.138 114.438 114.554 0.037 0.000 2.812 126 T HA 0.672 5.022 4.350 0.001 0.000 0.294 126 T C -0.921 173.812 174.700 0.055 0.000 1.159 126 T CA -0.354 61.794 62.100 0.079 0.000 1.008 126 T CB 1.437 70.427 68.868 0.204 0.000 1.289 126 T HN 1.225 nan 8.240 nan 0.000 0.514 127 V N 1.991 121.932 119.914 0.046 0.000 2.567 127 V HA 0.555 4.676 4.120 0.001 0.000 0.289 127 V C 1.524 177.625 176.094 0.013 0.000 1.049 127 V CA -0.453 61.836 62.300 -0.019 0.000 0.969 127 V CB 0.887 32.676 31.823 -0.056 0.000 0.995 127 V HN 0.973 nan 8.190 nan 0.000 0.471 128 I N 2.991 123.472 120.570 -0.148 0.000 2.546 128 I HA -0.139 4.031 4.170 0.001 0.000 0.255 128 I C 2.474 178.562 176.117 -0.048 0.000 1.163 128 I CA 1.711 62.937 61.300 -0.123 0.000 1.457 128 I CB 0.277 37.976 38.000 -0.502 0.000 1.092 128 I HN 1.013 nan 8.210 nan 0.000 0.434 129 S N -0.340 115.297 115.700 -0.105 0.000 2.469 129 S HA -0.158 4.313 4.470 0.001 0.000 0.238 129 S C 1.513 176.082 174.600 -0.050 0.000 0.998 129 S CA 1.175 59.333 58.200 -0.069 0.000 0.957 129 S CB -0.939 62.227 63.200 -0.056 0.000 0.764 129 S HN 0.579 nan 8.310 nan 0.000 0.514 130 N N -0.246 118.425 118.700 -0.047 0.000 2.396 130 N HA -0.003 4.738 4.740 0.001 0.000 0.180 130 N C 0.630 175.935 175.510 -0.342 0.000 1.028 130 N CA 1.214 54.148 53.050 -0.194 0.000 0.893 130 N CB -0.084 38.252 38.487 -0.251 0.000 0.967 130 N HN 0.534 nan 8.380 nan 0.000 0.440 131 Y N -0.767 119.528 120.300 -0.010 0.000 2.430 131 Y HA 0.375 4.926 4.550 0.000 0.000 0.248 131 Y C 0.013 175.900 175.900 -0.022 0.000 1.108 131 Y CA -0.199 57.903 58.100 0.004 0.000 1.264 131 Y CB 1.247 39.730 38.460 0.039 0.000 1.172 131 Y HN -0.234 nan 8.280 nan 0.000 0.520 132 V N 0.096 120.057 119.914 0.078 0.000 2.882 132 V HA 0.320 4.440 4.120 0.001 0.000 0.295 132 V C -1.095 174.984 176.094 -0.025 0.000 1.273 132 V CA -0.545 61.765 62.300 0.015 0.000 0.949 132 V CB 1.955 33.780 31.823 0.003 0.000 1.071 132 V HN 0.068 nan 8.190 nan 0.000 0.432 133 T N 6.030 120.564 114.554 -0.032 0.000 2.727 133 T HA 0.435 4.786 4.350 0.001 0.000 0.298 133 T C -0.100 174.570 174.700 -0.051 0.000 0.942 133 T CA -0.194 61.879 62.100 -0.046 0.000 0.997 133 T CB 0.938 69.783 68.868 -0.038 0.000 0.917 133 T HN 0.594 nan 8.240 nan 0.000 0.487 134 V N 5.348 125.220 119.914 -0.070 0.000 2.508 134 V HA 0.345 4.466 4.120 0.001 0.000 0.281 134 V C 1.090 177.141 176.094 -0.072 0.000 1.041 134 V CA -0.458 61.794 62.300 -0.080 0.000 1.016 134 V CB 0.351 32.113 31.823 -0.101 0.000 0.984 134 V HN 1.075 nan 8.190 nan 0.000 0.478 135 T N 0.186 114.692 114.554 -0.079 0.000 2.927 135 T HA 0.315 4.666 4.350 0.001 0.000 0.286 135 T C 1.082 175.717 174.700 -0.108 0.000 1.040 135 T CA 0.099 62.155 62.100 -0.074 0.000 1.010 135 T CB 1.519 70.354 68.868 -0.055 0.000 1.177 135 T HN 0.728 nan 8.240 nan 0.000 0.546 136 T N -1.826 112.672 114.554 -0.093 0.000 3.163 136 T HA 0.096 4.446 4.350 0.001 0.000 0.260 136 T C 0.025 174.616 174.700 -0.183 0.000 1.156 136 T CA 0.207 62.233 62.100 -0.124 0.000 1.072 136 T CB -0.469 68.352 68.868 -0.078 0.000 0.937 136 T HN 0.571 nan 8.240 nan 0.000 0.528 137 D N 0.278 120.588 120.400 -0.149 0.000 2.228 137 D HA 0.287 4.927 4.640 0.001 0.000 0.247 137 D C -0.659 175.543 176.300 -0.164 0.000 0.995 137 D CA -0.733 53.196 54.000 -0.117 0.000 0.903 137 D CB 0.973 41.767 40.800 -0.010 0.000 1.205 137 D HN 0.367 nan 8.370 nan 0.000 0.459 138 W N 1.263 122.506 121.300 -0.096 0.000 2.251 138 W HA 0.141 4.802 4.660 0.000 0.000 0.327 138 W C 0.760 177.218 176.519 -0.100 0.000 1.361 138 W CA -0.040 57.191 57.345 -0.191 0.000 1.234 138 W CB 0.508 29.700 29.460 -0.446 0.000 1.212 138 W HN -0.042 nan 8.180 nan 0.000 0.557 139 Q N 2.387 122.280 119.800 0.157 0.000 2.347 139 Q HA 0.133 4.473 4.340 0.001 0.000 0.271 139 Q C -0.855 175.212 176.000 0.112 0.000 1.064 139 Q CA -1.026 54.843 55.803 0.111 0.000 0.800 139 Q CB 2.493 31.249 28.738 0.031 0.000 1.304 139 Q HN 0.424 nan 8.270 nan 0.000 0.438 140 H N 2.240 121.325 119.070 0.026 0.000 2.723 140 H HA 0.350 4.906 4.556 0.001 0.000 0.294 140 H C -1.204 174.052 175.328 -0.120 0.000 1.079 140 H CA -0.122 55.909 56.048 -0.028 0.000 1.411 140 H CB 1.055 30.823 29.762 0.010 0.000 1.439 140 H HN 0.417 nan 8.280 nan 0.000 0.474 141 V N 5.999 125.524 119.914 -0.649 0.000 2.628 141 V HA 0.451 4.571 4.120 0.001 0.000 0.306 141 V C -1.129 174.583 176.094 -0.637 0.000 1.045 141 V CA -0.733 61.242 62.300 -0.542 0.000 0.905 141 V CB 1.611 33.144 31.823 -0.484 0.000 0.997 141 V HN 0.727 nan 8.190 nan 0.000 0.436 142 K N 7.157 127.405 120.400 -0.254 0.000 2.376 142 K HA 0.598 4.918 4.320 0.001 0.000 0.257 142 K C -1.292 175.357 176.600 0.083 0.000 0.939 142 K CA -0.529 55.705 56.287 -0.089 0.000 0.809 142 K CB 2.481 34.895 32.500 -0.143 0.000 1.121 142 K HN 0.665 nan 8.250 nan 0.000 0.425 143 I N 4.472 125.101 120.570 0.099 0.000 2.355 143 I HA 0.223 4.394 4.170 0.001 0.000 0.288 143 I C -2.352 173.825 176.117 0.101 0.000 0.999 143 I CA -2.596 58.652 61.300 -0.087 0.000 1.163 143 I CB 1.683 39.504 38.000 -0.298 0.000 1.316 143 I HN 0.219 nan 8.210 nan 0.000 0.454 144 P HA 0.122 nan 4.420 nan 0.000 0.271 144 P C 0.823 178.101 177.300 -0.036 0.000 1.220 144 P CA -0.136 62.931 63.100 -0.054 0.000 0.768 144 P CB 0.701 32.389 31.700 -0.019 0.000 0.848 145 L N 3.155 124.337 121.223 -0.068 0.000 2.191 145 L HA -0.173 4.167 4.340 0.001 0.000 0.212 145 L C 2.388 179.239 176.870 -0.033 0.000 1.103 145 L CA 1.470 56.286 54.840 -0.041 0.000 0.769 145 L CB -0.642 41.376 42.059 -0.068 0.000 0.908 145 L HN 0.466 nan 8.230 nan 0.000 0.438 146 R N -0.608 119.870 120.500 -0.038 0.000 2.237 146 R HA -0.117 4.223 4.340 0.001 0.000 0.219 146 R C 1.044 177.356 176.300 0.020 0.000 1.080 146 R CA 1.334 57.427 56.100 -0.011 0.000 0.995 146 R CB -0.458 29.830 30.300 -0.020 0.000 0.875 146 R HN 0.209 nan 8.270 nan 0.000 0.462 147 D N 0.339 120.766 120.400 0.045 0.000 2.317 147 D HA 0.049 4.690 4.640 0.001 0.000 0.211 147 D C 1.537 177.879 176.300 0.070 0.000 0.966 147 D CA 0.788 54.846 54.000 0.096 0.000 0.876 147 D CB 0.318 41.243 40.800 0.209 0.000 0.927 147 D HN 0.292 nan 8.370 nan 0.000 0.519 148 L N -1.142 120.096 121.223 0.025 0.000 2.641 148 L HA 0.240 4.581 4.340 0.001 0.000 0.207 148 L C 1.652 178.452 176.870 -0.116 0.000 1.049 148 L CA 0.098 54.922 54.840 -0.027 0.000 0.866 148 L CB 0.159 42.229 42.059 0.018 0.000 1.264 148 L HN -0.125 nan 8.230 nan 0.000 0.483 149 M N 0.310 119.854 119.600 -0.093 0.000 2.633 149 M HA 0.020 4.501 4.480 0.001 0.000 0.226 149 M C 0.871 177.211 176.300 0.065 0.000 1.137 149 M CA 0.725 55.991 55.300 -0.055 0.000 1.020 149 M CB 0.062 32.680 32.600 0.031 0.000 1.675 149 M HN 0.075 nan 8.290 nan 0.000 0.500 150 K N 0.505 120.923 120.400 0.029 0.000 2.373 150 K HA 0.359 4.679 4.320 0.001 0.000 0.200 150 K C 0.374 177.003 176.600 0.049 0.000 1.054 150 K CA 0.013 56.330 56.287 0.050 0.000 1.065 150 K CB 0.794 33.314 32.500 0.034 0.000 0.886 150 K HN 0.329 nan 8.250 nan 0.000 0.546 151 I N 4.389 124.977 120.570 0.029 0.000 2.906 151 I HA -0.193 3.977 4.170 0.001 0.000 0.301 151 I C 0.679 176.835 176.117 0.065 0.000 1.221 151 I CA 0.169 61.488 61.300 0.031 0.000 1.435 151 I CB 0.037 38.037 38.000 0.000 0.000 1.345 151 I HN 0.167 nan 8.210 nan 0.000 0.558 152 N N 5.992 124.724 118.700 0.055 0.000 3.105 152 N HA -0.090 4.650 4.740 0.001 0.000 0.309 152 N C 0.185 175.741 175.510 0.076 0.000 1.291 152 N CA 0.257 53.344 53.050 0.062 0.000 1.153 152 N CB -0.577 37.932 38.487 0.037 0.000 1.447 152 N HN 0.635 nan 8.380 nan 0.000 0.555 153 N N -0.502 118.269 118.700 0.119 0.000 2.356 153 N HA 0.093 4.834 4.740 0.001 0.000 0.178 153 N C 0.783 176.430 175.510 0.228 0.000 1.075 153 N CA 0.406 53.545 53.050 0.149 0.000 0.889 153 N CB 0.180 38.761 38.487 0.157 0.000 0.999 153 N HN 0.507 nan 8.380 nan 0.000 0.464 154 G N 0.833 109.769 108.800 0.227 0.000 2.194 154 G HA2 -0.289 3.672 3.960 0.001 0.000 0.236 154 G HA3 -0.289 3.672 3.960 0.001 0.000 0.236 154 G C 0.080 175.085 174.900 0.174 0.000 0.987 154 G CA -0.160 45.095 45.100 0.258 0.000 0.635 154 G HN 0.342 nan 8.290 nan 0.000 0.520 155 F N 2.446 122.430 119.950 0.058 0.000 2.623 155 F HA 0.420 4.947 4.527 0.000 0.000 0.383 155 F C 0.328 176.133 175.800 0.008 0.000 1.077 155 F CA 0.457 58.471 58.000 0.024 0.000 1.268 155 F CB 0.699 39.719 39.000 0.033 0.000 1.053 155 F HN 0.071 nan 8.300 nan 0.000 0.571 156 D N 8.412 128.396 120.400 -0.693 0.000 2.441 156 D HA 0.318 4.959 4.640 0.001 0.000 0.231 156 D C -2.081 173.849 176.300 -0.617 0.000 1.073 156 D CA -2.430 51.295 54.000 -0.458 0.000 0.850 156 D CB 1.682 42.296 40.800 -0.311 0.000 1.062 156 D HN 0.200 nan 8.370 nan 0.000 0.524 157 P HA -0.065 nan 4.420 nan 0.000 0.228 157 P C 0.903 178.129 177.300 -0.123 0.000 1.151 157 P CA 0.684 63.728 63.100 -0.093 0.000 0.770 157 P CB 0.201 31.941 31.700 0.066 0.000 0.786 158 S N -3.096 112.518 115.700 -0.143 0.000 2.575 158 S HA 0.174 4.644 4.470 0.001 0.000 0.215 158 S C 0.939 175.458 174.600 -0.135 0.000 0.966 158 S CA -0.058 58.072 58.200 -0.116 0.000 0.911 158 S CB -0.476 62.674 63.200 -0.084 0.000 0.780 158 S HN -0.126 nan 8.310 nan 0.000 0.514 159 S N 1.243 116.830 115.700 -0.189 0.000 2.794 159 S HA 0.341 4.812 4.470 0.001 0.000 0.244 159 S C -0.404 174.094 174.600 -0.169 0.000 1.045 159 S CA -0.509 57.592 58.200 -0.164 0.000 1.114 159 S CB 0.879 63.969 63.200 -0.183 0.000 1.085 159 S HN 0.313 nan 8.310 nan 0.000 0.488 160 V N 2.967 122.812 119.914 -0.114 0.000 2.488 160 V HA 0.232 4.352 4.120 0.001 0.000 0.277 160 V C 1.635 177.756 176.094 0.044 0.000 1.046 160 V CA 0.197 62.481 62.300 -0.027 0.000 0.986 160 V CB 0.962 32.800 31.823 0.025 0.000 0.989 160 V HN 0.711 nan 8.190 nan 0.000 0.475 161 T N -0.052 114.542 114.554 0.067 0.000 3.042 161 T HA 0.136 4.486 4.350 0.001 0.000 0.245 161 T C 0.505 175.206 174.700 0.001 0.000 1.029 161 T CA 0.107 62.243 62.100 0.060 0.000 1.120 161 T CB 0.208 69.152 68.868 0.127 0.000 0.917 161 T HN 0.555 nan 8.240 nan 0.000 0.467 162 C N 1.341 120.673 119.300 0.054 0.000 2.797 162 C HA 0.787 5.248 4.460 0.001 0.000 0.306 162 C C -0.580 174.422 174.990 0.020 0.000 1.207 162 C CA -1.426 57.568 59.018 -0.041 0.000 1.507 162 C CB 1.590 29.285 27.740 -0.077 0.000 2.028 162 C HN 0.670 nan 8.230 nan 0.000 0.475 163 L N 3.104 124.226 121.223 -0.168 0.000 2.349 163 L HA 0.755 5.095 4.340 0.001 0.000 0.275 163 L C -0.548 175.987 176.870 -0.559 0.000 1.115 163 L CA 0.484 55.047 54.840 -0.461 0.000 0.820 163 L CB 0.920 42.659 42.059 -0.533 0.000 1.135 163 L HN 0.538 nan 8.230 nan 0.000 0.445 164 V N 5.586 125.146 119.914 -0.590 0.000 2.540 164 V HA 0.478 4.598 4.120 0.001 0.000 0.302 164 V C -0.480 175.386 176.094 -0.382 0.000 1.035 164 V CA -0.447 61.609 62.300 -0.408 0.000 0.873 164 V CB 1.336 33.065 31.823 -0.157 0.000 0.992 164 V HN 0.582 nan 8.190 nan 0.000 0.428 165 F N 2.755 122.703 119.950 -0.003 0.000 2.469 165 F HA 0.786 5.314 4.527 0.001 0.000 0.332 165 F C 0.533 176.371 175.800 0.064 0.000 1.103 165 F CA -0.535 57.536 58.000 0.119 0.000 0.979 165 F CB 2.279 41.361 39.000 0.137 0.000 1.137 165 F HN 0.594 nan 8.300 nan 0.000 0.463 166 S N 1.476 117.162 115.700 -0.023 0.000 2.638 166 S HA 0.401 4.871 4.470 0.001 0.000 0.274 166 S C -1.149 172.772 174.600 -1.131 0.000 1.157 166 S CA -1.304 56.447 58.200 -0.749 0.000 0.826 166 S CB 1.786 64.796 63.200 -0.317 0.000 1.139 166 S HN 0.670 nan 8.310 nan 0.000 0.474 167 K N 0.082 119.569 120.400 -1.522 0.000 2.472 167 K HA 0.117 4.438 4.320 0.001 0.000 0.280 167 K C 0.593 177.002 176.600 -0.317 0.000 1.028 167 K CA -0.069 55.689 56.287 -0.881 0.000 1.045 167 K CB 0.483 32.576 32.500 -0.679 0.000 0.902 167 K HN 0.667 nan 8.250 nan 0.000 0.478 168 R N 3.653 124.067 120.500 -0.144 0.000 2.119 168 R HA 0.142 4.483 4.340 0.001 0.000 0.202 168 R C -0.352 175.669 176.300 -0.464 0.000 1.114 168 R CA 1.165 57.055 56.100 -0.350 0.000 1.089 168 R CB 0.105 30.131 30.300 -0.456 0.000 1.000 168 R HN 0.667 nan 8.270 nan 0.000 0.487 169 Y N -1.375 119.007 120.300 0.137 0.000 2.587 169 Y HA 0.554 5.105 4.550 0.001 0.000 0.337 169 Y C 0.843 176.869 175.900 0.209 0.000 1.065 169 Y CA -0.767 57.416 58.100 0.138 0.000 1.126 169 Y CB 1.889 40.416 38.460 0.113 0.000 1.279 169 Y HN 0.061 nan 8.280 nan 0.000 0.489 170 A N -0.404 122.617 122.820 0.335 0.000 2.208 170 A HA 0.018 4.339 4.320 0.001 0.000 0.209 170 A C -0.025 177.708 177.584 0.249 0.000 1.161 170 A CA 0.226 52.419 52.037 0.260 0.000 0.782 170 A CB -0.560 18.545 19.000 0.175 0.000 0.816 170 A HN 0.694 nan 8.150 nan 0.000 0.477 171 D N 2.060 122.628 120.400 0.280 0.000 2.390 171 D HA 0.258 4.899 4.640 0.001 0.000 0.249 171 D C -2.401 174.058 176.300 0.266 0.000 1.144 171 D CA -0.944 53.185 54.000 0.215 0.000 0.880 171 D CB 0.631 41.531 40.800 0.166 0.000 1.182 171 D HN 0.212 nan 8.370 nan 0.000 0.451 172 P HA 0.170 nan 4.420 nan 0.000 0.271 172 P C -0.655 176.716 177.300 0.118 0.000 1.216 172 P CA -0.147 62.966 63.100 0.022 0.000 0.776 172 P CB 0.385 32.055 31.700 -0.049 0.000 0.881 173 F N -1.557 118.335 119.950 -0.098 0.000 2.745 173 F HA 0.775 5.303 4.527 0.001 0.000 0.316 173 F C -1.425 174.237 175.800 -0.231 0.000 1.155 173 F CA -0.885 57.048 58.000 -0.111 0.000 0.937 173 F CB 1.074 40.054 39.000 -0.033 0.000 1.361 173 F HN 0.141 nan 8.300 nan 0.000 0.472 174 T N 1.838 116.360 114.554 -0.053 0.000 3.071 174 T HA 0.623 4.973 4.350 0.001 0.000 0.311 174 T C -1.049 173.468 174.700 -0.305 0.000 1.042 174 T CA -0.597 61.272 62.100 -0.385 0.000 1.028 174 T CB 1.467 70.013 68.868 -0.537 0.000 1.068 174 T HN 1.110 nan 8.240 nan 0.000 0.451 175 V N -0.590 119.068 119.914 -0.427 0.000 3.074 175 V HA 0.829 4.950 4.120 0.001 0.000 0.314 175 V C -1.412 174.280 176.094 -0.670 0.000 1.117 175 V CA -1.058 61.001 62.300 -0.401 0.000 1.014 175 V CB 2.439 34.121 31.823 -0.234 0.000 1.057 175 V HN 0.879 nan 8.190 nan 0.000 0.438 176 W N 1.017 122.123 121.300 -0.324 0.000 2.785 176 W HA 0.693 5.353 4.660 0.001 0.000 0.333 176 W C -1.514 174.917 176.519 -0.146 0.000 1.062 176 W CA -0.668 56.584 57.345 -0.154 0.000 1.233 176 W CB 2.222 31.634 29.460 -0.080 0.000 1.413 176 W HN 0.556 nan 8.180 nan 0.000 0.489 177 F N 1.426 121.571 119.950 0.324 0.000 2.492 177 F HA 0.472 4.999 4.527 0.001 0.000 0.327 177 F C 0.493 176.611 175.800 0.529 0.000 1.079 177 F CA -0.572 57.651 58.000 0.372 0.000 0.967 177 F CB 2.071 41.130 39.000 0.098 0.000 1.169 177 F HN -0.025 nan 8.300 nan 0.000 0.472 178 S N 1.082 117.238 115.700 0.759 0.000 2.548 178 S HA 0.385 4.855 4.470 0.001 0.000 0.276 178 S C -1.181 173.753 174.600 0.556 0.000 1.129 178 S CA -0.596 57.964 58.200 0.598 0.000 0.931 178 S CB 0.925 64.251 63.200 0.211 0.000 1.068 178 S HN 0.738 nan 8.310 nan 0.000 0.480 179 D N 2.353 123.034 120.400 0.468 0.000 2.812 179 D HA -0.169 4.472 4.640 0.001 0.000 0.237 179 D C -0.520 176.012 176.300 0.388 0.000 1.162 179 D CA 0.793 54.982 54.000 0.315 0.000 0.740 179 D CB -1.389 39.560 40.800 0.247 0.000 1.000 179 D HN 0.575 nan 8.370 nan 0.000 0.416 180 I N 1.423 122.254 120.570 0.435 0.000 2.396 180 I HA 0.184 4.355 4.170 0.001 0.000 0.289 180 I C 0.927 177.204 176.117 0.266 0.000 1.056 180 I CA 0.154 61.688 61.300 0.390 0.000 1.365 180 I CB 0.613 38.793 38.000 0.299 0.000 1.407 180 I HN 0.147 nan 8.210 nan 0.000 0.509 181 K N 5.941 126.506 120.400 0.274 0.000 2.551 181 K HA 0.576 4.896 4.320 0.001 0.000 0.269 181 K C -1.615 175.121 176.600 0.227 0.000 0.949 181 K CA -0.944 55.466 56.287 0.205 0.000 0.849 181 K CB 2.108 34.720 32.500 0.186 0.000 1.411 181 K HN 0.208 nan 8.250 nan 0.000 0.432 182 I N 2.771 123.438 120.570 0.162 0.000 2.321 182 I HA 0.248 4.419 4.170 0.001 0.000 0.291 182 I C 0.207 176.455 176.117 0.220 0.000 0.998 182 I CA -0.145 61.249 61.300 0.157 0.000 1.227 182 I CB 0.861 38.848 38.000 -0.022 0.000 1.368 182 I HN 0.905 nan 8.210 nan 0.000 0.466 183 T N 1.926 116.667 114.554 0.311 0.000 2.924 183 T HA 0.700 5.051 4.350 0.001 0.000 0.291 183 T C -0.357 174.577 174.700 0.391 0.000 1.045 183 T CA -0.879 61.429 62.100 0.346 0.000 1.015 183 T CB 2.276 71.312 68.868 0.281 0.000 1.103 183 T HN 0.460 nan 8.240 nan 0.000 0.496 184 S N -0.078 115.787 115.700 0.275 0.000 2.668 184 S HA 0.320 4.790 4.470 0.001 0.000 0.277 184 S C 0.086 174.735 174.600 0.080 0.000 1.170 184 S CA -0.523 57.759 58.200 0.138 0.000 0.994 184 S CB 1.735 64.888 63.200 -0.078 0.000 1.051 184 S HN 0.895 nan 8.310 nan 0.000 0.484 185 E N 2.652 122.926 120.200 0.123 0.000 2.516 185 E HA 0.071 4.421 4.350 0.001 0.000 0.199 185 E C -0.199 176.420 176.600 0.032 0.000 1.069 185 E CA 0.516 56.969 56.400 0.087 0.000 0.876 185 E CB 0.072 29.849 29.700 0.127 0.000 0.843 185 E HN 0.627 nan 8.360 nan 0.000 0.530 186 D N 0.012 120.407 120.400 -0.008 0.000 2.362 186 D HA 0.179 4.819 4.640 0.001 0.000 0.242 186 D C -0.229 176.034 176.300 -0.061 0.000 1.132 186 D CA 0.097 54.071 54.000 -0.042 0.000 0.907 186 D CB 0.715 41.469 40.800 -0.077 0.000 1.195 186 D HN 0.045 nan 8.370 nan 0.000 0.429 187 N N 0.000 118.670 118.700 -0.050 0.000 1.763 187 N HA 0.000 4.740 4.740 0.001 0.000 0.220 187 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 187 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 187 N HN 0.000 nan 8.380 nan 0.000 0.667