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 1wzx_1_C DATA FIRST_RESID 8 DATA SEQUENCE LLDVQIFKDS PVVGWSGSGM GELETIGDTL PVDTTVTYNG LPTLRLNVQT DATA SEQUENCE TVQSGWWISL LTLRGWNTHD LSQYVENGYL EFDIKGKEGG EDFVIGFRDK DATA SEQUENCE VYERVYGLEI DVTTVISNYV TVTTDWQHVK IPLRDLMKIN NGFDPSSVTC DATA SEQUENCE LVFSKRYADP FTVWFSDIKI TSE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.832 176.870 -0.064 0.000 1.165 8 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 8 L CB 0.000 41.961 42.059 -0.164 0.000 0.961 9 L N 0.177 121.403 121.223 0.005 0.000 2.325 9 L HA 0.735 5.075 4.340 -0.000 0.000 0.279 9 L C -0.355 176.643 176.870 0.212 0.000 1.054 9 L CA -0.434 54.467 54.840 0.101 0.000 0.804 9 L CB 0.850 42.983 42.059 0.124 0.000 1.200 9 L HN 0.478 nan 8.230 nan 0.000 0.436 10 D N 2.009 122.513 120.400 0.173 0.000 2.423 10 D HA 0.288 4.928 4.640 -0.000 0.000 0.238 10 D C -0.394 176.020 176.300 0.190 0.000 1.142 10 D CA 0.203 54.322 54.000 0.198 0.000 0.884 10 D CB 1.572 42.449 40.800 0.128 0.000 1.199 10 D HN 0.441 nan 8.370 nan 0.000 0.438 11 V N 1.993 122.002 119.914 0.157 0.000 2.349 11 V HA 0.208 4.328 4.120 -0.000 0.000 0.284 11 V C 0.015 176.158 176.094 0.082 0.000 1.014 11 V CA -0.971 61.375 62.300 0.076 0.000 0.826 11 V CB 1.222 32.995 31.823 -0.083 0.000 1.009 11 V HN 0.265 nan 8.190 nan 0.000 0.431 12 Q N 2.714 122.561 119.800 0.079 0.000 2.293 12 Q HA 0.480 4.819 4.340 -0.000 0.000 0.263 12 Q C 0.409 176.458 176.000 0.082 0.000 1.002 12 Q CA 0.295 56.142 55.803 0.074 0.000 0.910 12 Q CB 1.239 30.000 28.738 0.037 0.000 1.185 12 Q HN 0.751 nan 8.270 nan 0.000 0.401 13 I N 3.057 123.698 120.570 0.119 0.000 2.512 13 I HA 0.151 4.320 4.170 -0.000 0.000 0.247 13 I C 0.402 176.628 176.117 0.181 0.000 1.094 13 I CA 0.310 61.684 61.300 0.124 0.000 1.427 13 I CB 0.208 38.291 38.000 0.138 0.000 1.149 13 I HN 0.514 nan 8.210 nan 0.000 0.438 14 F N 0.109 120.088 119.950 0.048 0.000 2.613 14 F HA 0.460 4.987 4.527 0.000 0.000 0.310 14 F C 0.125 175.973 175.800 0.080 0.000 1.085 14 F CA -0.739 57.286 58.000 0.041 0.000 0.945 14 F CB 1.716 40.722 39.000 0.010 0.000 1.298 14 F HN -0.309 nan 8.300 nan 0.000 0.455 15 K N 0.567 120.238 120.400 -1.215 0.000 2.625 15 K HA 0.159 4.479 4.320 -0.000 0.000 0.202 15 K C -0.313 175.463 176.600 -1.374 0.000 1.412 15 K CA 0.814 56.517 56.287 -0.974 0.000 0.989 15 K CB 0.478 32.745 32.500 -0.388 0.000 1.682 15 K HN 0.773 nan 8.250 nan 0.000 0.496 16 D N -0.060 119.822 120.400 -0.863 0.000 2.619 16 D HA 0.040 4.680 4.640 -0.000 0.000 0.300 16 D C -1.128 175.257 176.300 0.141 0.000 1.502 16 D CA -0.004 53.878 54.000 -0.197 0.000 0.865 16 D CB 0.201 40.921 40.800 -0.133 0.000 1.343 16 D HN 0.094 nan 8.370 nan 0.000 0.447 17 S N -0.239 115.647 115.700 0.310 0.000 2.579 17 S HA 0.526 4.995 4.470 -0.000 0.000 0.290 17 S C -3.162 171.583 174.600 0.241 0.000 1.123 17 S CA -0.970 57.357 58.200 0.211 0.000 0.894 17 S CB 1.509 64.766 63.200 0.095 0.000 1.095 17 S HN -0.018 nan 8.310 nan 0.000 0.450 18 P HA 0.252 nan 4.420 nan 0.000 0.267 18 P C -0.539 176.789 177.300 0.047 0.000 1.200 18 P CA -0.243 62.889 63.100 0.053 0.000 0.772 18 P CB 0.602 32.309 31.700 0.011 0.000 0.855 19 V N 2.979 122.888 119.914 -0.008 0.000 2.713 19 V HA 0.148 4.267 4.120 -0.000 0.000 0.307 19 V C 0.368 176.424 176.094 -0.064 0.000 1.052 19 V CA -0.858 61.428 62.300 -0.024 0.000 0.967 19 V CB 2.153 33.963 31.823 -0.021 0.000 1.019 19 V HN 0.289 nan 8.190 nan 0.000 0.459 20 V N 4.323 124.192 119.914 -0.075 0.000 2.555 20 V HA 0.741 4.861 4.120 -0.000 0.000 0.286 20 V C 0.862 176.831 176.094 -0.207 0.000 1.044 20 V CA 1.205 63.456 62.300 -0.082 0.000 1.026 20 V CB 0.173 31.956 31.823 -0.066 0.000 0.981 20 V HN 1.185 nan 8.190 nan 0.000 0.480 21 G N 3.019 111.761 108.800 -0.097 0.000 2.649 21 G HA2 0.334 4.294 3.960 -0.000 0.000 0.078 21 G HA3 0.334 4.294 3.960 -0.000 0.000 0.078 21 G C -1.805 173.326 174.900 0.385 0.000 1.110 21 G CA -0.061 44.947 45.100 -0.153 0.000 1.269 21 G HN 0.726 nan 8.290 nan 0.000 0.581 22 W N 0.476 121.817 121.300 0.069 0.000 3.499 22 W HA 0.527 5.187 4.660 -0.000 0.000 0.288 22 W C -1.245 175.332 176.519 0.097 0.000 1.258 22 W CA 0.406 57.851 57.345 0.166 0.000 1.203 22 W CB 1.488 31.157 29.460 0.348 0.000 1.325 22 W HN 1.089 nan 8.180 nan 0.000 0.564 23 S N 2.843 118.374 115.700 -0.283 0.000 2.560 23 S HA 0.885 5.355 4.470 -0.000 0.000 0.283 23 S C -0.716 173.480 174.600 -0.673 0.000 1.141 23 S CA -0.396 57.725 58.200 -0.131 0.000 0.902 23 S CB 1.348 64.485 63.200 -0.105 0.000 1.104 23 S HN 1.296 nan 8.310 nan 0.000 0.454 24 G N 0.783 109.377 108.800 -0.344 0.000 2.466 24 G HA2 0.696 4.656 3.960 -0.000 0.000 0.291 24 G HA3 0.696 4.656 3.960 -0.000 0.000 0.291 24 G C -1.320 173.449 174.900 -0.218 0.000 1.460 24 G CA -0.227 44.617 45.100 -0.428 0.000 0.791 24 G HN 1.422 nan 8.290 nan 0.000 0.505 25 S N -1.068 114.352 115.700 -0.465 0.000 2.627 25 S HA 0.817 5.287 4.470 -0.000 0.000 0.283 25 S C 1.128 175.108 174.600 -1.035 0.000 1.127 25 S CA -0.016 57.646 58.200 -0.896 0.000 0.863 25 S CB 1.421 64.347 63.200 -0.457 0.000 1.121 25 S HN 1.710 nan 8.310 nan 0.000 0.479 26 G N 0.989 109.019 108.800 -1.283 0.000 2.700 26 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.179 26 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.179 26 G C 0.536 175.474 174.900 0.064 0.000 1.497 26 G CA 0.505 45.583 45.100 -0.038 0.000 0.839 26 G HN 0.654 nan 8.290 nan 0.000 0.540 27 M N 1.599 121.219 119.600 0.034 0.000 3.201 27 M HA 0.321 4.801 4.480 -0.000 0.000 0.194 27 M C 1.330 177.597 176.300 -0.056 0.000 1.313 27 M CA 0.868 56.176 55.300 0.015 0.000 1.332 27 M CB -0.130 32.488 32.600 0.030 0.000 1.542 27 M HN 0.640 nan 8.290 nan 0.000 0.428 28 G N -0.166 108.569 108.800 -0.108 0.000 2.221 28 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 28 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 28 G C 0.552 175.348 174.900 -0.174 0.000 1.041 28 G CA 0.343 45.360 45.100 -0.139 0.000 0.807 28 G HN 0.522 nan 8.290 nan 0.000 0.502 29 E N -1.060 119.018 120.200 -0.204 0.000 2.106 29 E HA 0.091 4.441 4.350 -0.000 0.000 0.192 29 E C 1.495 177.914 176.600 -0.302 0.000 0.984 29 E CA 0.413 56.684 56.400 -0.215 0.000 0.806 29 E CB 0.074 29.661 29.700 -0.188 0.000 0.750 29 E HN 0.526 nan 8.360 nan 0.000 0.458 30 L N 2.158 123.166 121.223 -0.359 0.000 2.361 30 L HA 0.064 4.403 4.340 -0.000 0.000 0.278 30 L C 0.084 176.727 176.870 -0.377 0.000 1.113 30 L CA 0.074 54.642 54.840 -0.453 0.000 0.849 30 L CB 0.390 42.178 42.059 -0.450 0.000 1.155 30 L HN 0.006 nan 8.230 nan 0.000 0.452 31 E N 3.385 123.343 120.200 -0.404 0.000 2.341 31 E HA 0.030 4.380 4.350 -0.000 0.000 0.256 31 E C -0.655 175.753 176.600 -0.321 0.000 1.125 31 E CA 0.268 56.468 56.400 -0.332 0.000 0.939 31 E CB 0.312 29.805 29.700 -0.345 0.000 0.991 31 E HN 0.707 nan 8.360 nan 0.000 0.458 32 T N 3.597 117.988 114.554 -0.272 0.000 2.926 32 T HA 0.677 5.027 4.350 -0.000 0.000 0.289 32 T C -1.052 173.527 174.700 -0.201 0.000 1.054 32 T CA -0.580 61.364 62.100 -0.261 0.000 1.015 32 T CB 0.885 69.572 68.868 -0.303 0.000 1.167 32 T HN 0.406 nan 8.240 nan 0.000 0.526 33 I N 0.898 121.359 120.570 -0.183 0.000 2.627 33 I HA 0.478 4.648 4.170 -0.000 0.000 0.288 33 I C 0.658 176.700 176.117 -0.126 0.000 1.202 33 I CA 0.149 61.368 61.300 -0.135 0.000 1.050 33 I CB 1.701 39.637 38.000 -0.107 0.000 1.264 33 I HN 0.872 nan 8.210 nan 0.000 0.429 34 G N 4.381 113.117 108.800 -0.107 0.000 2.269 34 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.277 34 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.277 34 G C 0.494 175.321 174.900 -0.123 0.000 1.008 34 G CA 0.619 45.670 45.100 -0.082 0.000 0.774 34 G HN 0.864 nan 8.290 nan 0.000 0.511 35 D N -1.990 118.279 120.400 -0.219 0.000 3.090 35 D HA -0.149 4.491 4.640 -0.000 0.000 0.215 35 D C 0.674 176.779 176.300 -0.325 0.000 1.140 35 D CA 1.922 55.686 54.000 -0.394 0.000 0.937 35 D CB -1.341 39.214 40.800 -0.409 0.000 1.108 35 D HN 0.661 nan 8.370 nan 0.000 0.420 36 T N -0.502 113.931 114.554 -0.202 0.000 2.804 36 T HA 0.537 4.887 4.350 -0.000 0.000 0.272 36 T C -0.313 174.258 174.700 -0.215 0.000 0.986 36 T CA -0.706 61.281 62.100 -0.189 0.000 0.999 36 T CB 1.413 70.206 68.868 -0.124 0.000 1.307 36 T HN -0.112 nan 8.240 nan 0.000 0.586 37 L N 3.451 124.541 121.223 -0.222 0.000 2.397 37 L HA 0.389 4.729 4.340 -0.000 0.000 0.271 37 L C -1.821 174.910 176.870 -0.233 0.000 1.148 37 L CA -2.063 52.620 54.840 -0.262 0.000 0.825 37 L CB 0.168 42.040 42.059 -0.311 0.000 1.117 37 L HN 0.483 nan 8.230 nan 0.000 0.456 38 P HA 0.056 nan 4.420 nan 0.000 0.276 38 P C -0.432 176.778 177.300 -0.150 0.000 1.230 38 P CA -0.243 62.760 63.100 -0.162 0.000 0.776 38 P CB 1.308 32.912 31.700 -0.159 0.000 0.888 39 V N 3.710 123.578 119.914 -0.077 0.000 2.432 39 V HA 0.148 4.268 4.120 -0.000 0.000 0.271 39 V C 0.124 176.257 176.094 0.064 0.000 1.046 39 V CA -0.177 62.117 62.300 -0.010 0.000 0.945 39 V CB 0.600 32.460 31.823 0.062 0.000 0.992 39 V HN 0.550 nan 8.190 nan 0.000 0.471 40 D N 3.912 124.399 120.400 0.145 0.000 2.210 40 D HA 0.259 4.899 4.640 -0.000 0.000 0.249 40 D C 0.677 177.105 176.300 0.215 0.000 1.078 40 D CA 0.403 54.535 54.000 0.219 0.000 0.875 40 D CB 2.352 43.404 40.800 0.418 0.000 1.175 40 D HN 0.673 nan 8.370 nan 0.000 0.440 41 T N -0.196 114.453 114.554 0.158 0.000 3.056 41 T HA -0.048 4.301 4.350 -0.000 0.000 0.243 41 T C 1.499 176.260 174.700 0.102 0.000 0.995 41 T CA 1.078 63.251 62.100 0.122 0.000 1.091 41 T CB -0.240 68.680 68.868 0.087 0.000 0.990 41 T HN 0.419 nan 8.240 nan 0.000 0.464 42 T N 0.384 114.995 114.554 0.095 0.000 3.160 42 T HA 0.258 4.608 4.350 -0.000 0.000 0.257 42 T C 0.501 175.235 174.700 0.055 0.000 1.147 42 T CA 0.068 62.209 62.100 0.067 0.000 1.064 42 T CB -0.184 68.720 68.868 0.060 0.000 0.949 42 T HN 0.193 nan 8.240 nan 0.000 0.526 43 V N 1.872 121.833 119.914 0.080 0.000 2.313 43 V HA 0.317 4.437 4.120 -0.000 0.000 0.262 43 V C 0.495 176.651 176.094 0.103 0.000 1.011 43 V CA -0.679 61.633 62.300 0.020 0.000 0.858 43 V CB 0.468 32.214 31.823 -0.128 0.000 1.104 43 V HN 0.400 nan 8.190 nan 0.000 0.456 44 T N 1.980 116.586 114.554 0.088 0.000 2.732 44 T HA 0.441 4.791 4.350 -0.000 0.000 0.287 44 T C -1.245 173.509 174.700 0.090 0.000 0.993 44 T CA 0.130 62.288 62.100 0.097 0.000 0.966 44 T CB 0.683 69.579 68.868 0.047 0.000 1.047 44 T HN 0.516 nan 8.240 nan 0.000 0.527 45 Y N 2.295 122.487 120.300 -0.179 0.000 2.275 45 Y HA 0.259 4.809 4.550 0.000 0.000 0.319 45 Y C -0.636 175.092 175.900 -0.287 0.000 1.204 45 Y CA -1.272 56.567 58.100 -0.435 0.000 1.136 45 Y CB -0.052 37.780 38.460 -1.047 0.000 1.228 45 Y HN 0.944 nan 8.280 nan 0.000 0.413 46 N N 3.446 121.820 118.700 -0.544 0.000 2.614 46 N HA -0.085 4.655 4.740 -0.000 0.000 0.276 46 N C 0.899 176.267 175.510 -0.237 0.000 1.119 46 N CA 1.925 54.718 53.050 -0.428 0.000 0.742 46 N CB -1.262 36.895 38.487 -0.550 0.000 0.900 46 N HN 1.780 nan 8.380 nan 0.000 0.549 47 G N -0.030 108.682 108.800 -0.148 0.000 4.825 47 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.224 47 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.224 47 G C 0.193 175.062 174.900 -0.052 0.000 1.356 47 G CA 0.683 45.733 45.100 -0.084 0.000 0.966 47 G HN 0.702 nan 8.290 nan 0.000 0.690 48 L N 3.739 124.926 121.223 -0.060 0.000 2.436 48 L HA 0.374 4.714 4.340 -0.000 0.000 0.265 48 L C -1.103 175.808 176.870 0.068 0.000 1.168 48 L CA -1.682 53.153 54.840 -0.008 0.000 0.815 48 L CB 0.570 42.603 42.059 -0.043 0.000 1.109 48 L HN 0.301 nan 8.230 nan 0.000 0.462 49 P HA 0.191 nan 4.420 nan 0.000 0.277 49 P C -0.806 176.734 177.300 0.401 0.000 1.276 49 P CA -0.245 62.992 63.100 0.228 0.000 0.788 49 P CB 0.732 32.557 31.700 0.209 0.000 1.114 50 T N -1.698 113.132 114.554 0.459 0.000 2.916 50 T HA 0.505 4.855 4.350 -0.000 0.000 0.292 50 T C -0.518 174.365 174.700 0.305 0.000 1.064 50 T CA -0.812 61.628 62.100 0.567 0.000 1.011 50 T CB 1.032 70.306 68.868 0.676 0.000 1.152 50 T HN 0.246 nan 8.240 nan 0.000 0.510 51 L N 1.897 123.148 121.223 0.047 0.000 2.289 51 L HA 0.627 4.966 4.340 -0.000 0.000 0.285 51 L C 0.119 176.892 176.870 -0.162 0.000 1.049 51 L CA -0.715 53.923 54.840 -0.338 0.000 0.804 51 L CB 0.911 42.489 42.059 -0.803 0.000 1.195 51 L HN 0.813 nan 8.230 nan 0.000 0.428 52 R N 5.196 125.502 120.500 -0.325 0.000 2.360 52 R HA 0.545 4.885 4.340 -0.000 0.000 0.318 52 R C -1.632 174.325 176.300 -0.571 0.000 0.950 52 R CA -0.772 54.976 56.100 -0.587 0.000 0.837 52 R CB 1.115 30.977 30.300 -0.730 0.000 1.165 52 R HN 0.620 nan 8.270 nan 0.000 0.458 53 L N 5.320 126.196 121.223 -0.578 0.000 2.314 53 L HA 0.392 4.732 4.340 -0.000 0.000 0.275 53 L C -1.187 175.212 176.870 -0.784 0.000 1.068 53 L CA -0.043 54.424 54.840 -0.622 0.000 0.894 53 L CB 0.606 42.333 42.059 -0.554 0.000 1.275 53 L HN 0.740 nan 8.230 nan 0.000 0.432 54 N N 3.541 121.776 118.700 -0.774 0.000 2.342 54 N HA 0.320 5.060 4.740 -0.000 0.000 0.293 54 N C -1.597 173.424 175.510 -0.815 0.000 1.026 54 N CA -0.458 52.126 53.050 -0.777 0.000 0.857 54 N CB 2.500 40.645 38.487 -0.571 0.000 1.256 54 N HN 0.390 nan 8.380 nan 0.000 0.484 55 V N 4.783 124.145 119.914 -0.921 0.000 2.276 55 V HA 0.149 4.269 4.120 -0.000 0.000 0.268 55 V C 0.952 176.762 176.094 -0.472 0.000 1.032 55 V CA -0.222 61.621 62.300 -0.763 0.000 0.810 55 V CB 0.699 31.959 31.823 -0.939 0.000 1.060 55 V HN 0.821 nan 8.190 nan 0.000 0.446 56 Q N 2.861 122.447 119.800 -0.357 0.000 1.910 56 Q HA -0.203 4.137 4.340 -0.000 0.000 0.241 56 Q C 1.322 177.225 176.000 -0.161 0.000 1.057 56 Q CA 3.145 58.812 55.803 -0.226 0.000 0.898 56 Q CB -0.386 28.242 28.738 -0.184 0.000 1.016 56 Q HN 0.993 nan 8.270 nan 0.000 0.424 57 T N -3.484 110.988 114.554 -0.137 0.000 2.910 57 T HA 0.368 4.718 4.350 -0.000 0.000 0.279 57 T C 0.092 174.758 174.700 -0.058 0.000 0.989 57 T CA -0.389 61.664 62.100 -0.079 0.000 0.968 57 T CB 1.469 70.302 68.868 -0.057 0.000 1.135 57 T HN 0.256 nan 8.240 nan 0.000 0.562 58 T N 0.993 115.538 114.554 -0.015 0.000 2.799 58 T HA 0.222 4.572 4.350 -0.000 0.000 0.296 58 T C -0.033 174.687 174.700 0.033 0.000 0.947 58 T CA -0.544 61.571 62.100 0.024 0.000 1.141 58 T CB -0.259 68.629 68.868 0.033 0.000 0.891 58 T HN 0.639 nan 8.240 nan 0.000 0.533 59 V N 6.133 126.088 119.914 0.069 0.000 2.397 59 V HA 0.206 4.326 4.120 -0.000 0.000 0.262 59 V C 0.815 176.966 176.094 0.096 0.000 1.047 59 V CA 0.139 62.488 62.300 0.082 0.000 1.003 59 V CB 0.772 32.682 31.823 0.145 0.000 1.037 59 V HN 1.021 nan 8.190 nan 0.000 0.480 60 Q N 3.140 122.987 119.800 0.078 0.000 2.247 60 Q HA 0.074 4.414 4.340 -0.000 0.000 0.211 60 Q C 1.984 178.054 176.000 0.116 0.000 0.861 60 Q CA 0.861 56.719 55.803 0.092 0.000 0.949 60 Q CB 0.378 29.160 28.738 0.072 0.000 1.115 60 Q HN 1.024 nan 8.270 nan 0.000 0.507 61 S N -1.179 114.605 115.700 0.141 0.000 2.359 61 S HA -0.085 4.384 4.470 -0.000 0.000 0.223 61 S C 1.613 176.388 174.600 0.292 0.000 1.039 61 S CA 1.167 59.508 58.200 0.235 0.000 1.042 61 S CB -0.623 62.752 63.200 0.292 0.000 0.915 61 S HN 0.592 nan 8.310 nan 0.000 0.439 62 G N 0.389 109.344 108.800 0.257 0.000 2.131 62 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.201 62 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.201 62 G C -0.282 174.804 174.900 0.310 0.000 1.000 62 G CA 0.009 45.249 45.100 0.234 0.000 0.680 62 G HN 1.191 nan 8.290 nan 0.000 0.514 63 W N -0.531 120.814 121.300 0.075 0.000 3.167 63 W HA 0.781 5.441 4.660 -0.000 0.000 0.324 63 W C -0.816 175.798 176.519 0.159 0.000 1.230 63 W CA -1.666 55.689 57.345 0.016 0.000 1.184 63 W CB 0.277 29.747 29.460 0.016 0.000 1.414 63 W HN 0.644 nan 8.180 nan 0.000 0.551 64 W N 2.902 124.188 121.300 -0.023 0.000 3.057 64 W HA 0.707 5.367 4.660 -0.000 0.000 0.328 64 W C -2.673 173.919 176.519 0.122 0.000 1.232 64 W CA -1.247 55.961 57.345 -0.228 0.000 1.187 64 W CB 0.562 29.838 29.460 -0.306 0.000 1.417 64 W HN 0.595 nan 8.180 nan 0.000 0.569 65 I N 1.481 122.432 120.570 0.634 0.000 2.841 65 I HA 0.660 4.830 4.170 -0.000 0.000 0.298 65 I C -1.699 174.767 176.117 0.581 0.000 1.304 65 I CA -0.202 61.431 61.300 0.555 0.000 1.019 65 I CB 2.315 40.587 38.000 0.453 0.000 1.282 65 I HN 0.490 nan 8.210 nan 0.000 0.432 66 S N 5.875 121.871 115.700 0.494 0.000 2.571 66 S HA 0.836 5.305 4.470 -0.000 0.000 0.284 66 S C -1.632 173.019 174.600 0.085 0.000 1.128 66 S CA -0.518 57.851 58.200 0.281 0.000 0.970 66 S CB 0.914 64.235 63.200 0.202 0.000 1.039 66 S HN 0.498 nan 8.310 nan 0.000 0.485 67 L N 4.636 125.920 121.223 0.102 0.000 2.305 67 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 67 L C -0.657 176.111 176.870 -0.169 0.000 1.013 67 L CA -0.410 54.406 54.840 -0.039 0.000 0.819 67 L CB 1.185 43.297 42.059 0.089 0.000 1.227 67 L HN 0.454 nan 8.230 nan 0.000 0.417 68 L N 3.095 124.148 121.223 -0.283 0.000 2.280 68 L HA 0.497 4.836 4.340 -0.000 0.000 0.287 68 L C 0.721 177.435 176.870 -0.261 0.000 1.023 68 L CA -0.470 54.202 54.840 -0.280 0.000 0.819 68 L CB 1.784 43.658 42.059 -0.308 0.000 1.212 68 L HN 0.800 nan 8.230 nan 0.000 0.420 69 T N 0.250 114.593 114.554 -0.352 0.000 2.813 69 T HA 0.362 4.711 4.350 -0.000 0.000 0.297 69 T C 0.935 175.536 174.700 -0.165 0.000 1.036 69 T CA -0.364 61.510 62.100 -0.377 0.000 1.044 69 T CB 1.315 69.802 68.868 -0.635 0.000 0.993 69 T HN 0.504 nan 8.240 nan 0.000 0.535 70 L N -0.035 121.135 121.223 -0.089 0.000 2.577 70 L HA 0.384 4.724 4.340 -0.000 0.000 0.225 70 L C 1.721 178.605 176.870 0.022 0.000 1.053 70 L CA -0.048 54.799 54.840 0.011 0.000 0.866 70 L CB 0.165 42.271 42.059 0.079 0.000 1.132 70 L HN 0.550 nan 8.230 nan 0.000 0.486 71 R N 0.515 121.009 120.500 -0.010 0.000 2.647 71 R HA 0.235 4.575 4.340 -0.000 0.000 0.295 71 R C 0.049 176.344 176.300 -0.009 0.000 1.267 71 R CA 0.145 56.237 56.100 -0.014 0.000 1.386 71 R CB 0.927 31.209 30.300 -0.029 0.000 1.309 71 R HN 0.182 nan 8.270 nan 0.000 0.692 72 G N 1.377 110.137 108.800 -0.066 0.000 2.396 72 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.288 72 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.288 72 G C 0.154 175.092 174.900 0.063 0.000 0.926 72 G CA 0.822 45.874 45.100 -0.079 0.000 1.211 72 G HN 0.782 nan 8.290 nan 0.000 0.496 73 W N -2.500 118.820 121.300 0.034 0.000 3.834 73 W HA -0.228 4.432 4.660 -0.000 0.000 0.320 73 W C 0.753 177.284 176.519 0.019 0.000 1.201 73 W CA 0.387 57.746 57.345 0.024 0.000 0.701 73 W CB -2.163 27.308 29.460 0.019 0.000 2.264 73 W HN 0.665 nan 8.180 nan 0.000 1.413 74 N N -0.037 118.773 118.700 0.185 0.000 2.489 74 N HA 0.417 5.157 4.740 -0.000 0.000 0.284 74 N C 0.456 176.026 175.510 0.100 0.000 1.158 74 N CA -0.047 53.077 53.050 0.125 0.000 0.965 74 N CB 0.723 39.250 38.487 0.068 0.000 1.195 74 N HN 0.020 nan 8.380 nan 0.000 0.506 75 T N 0.308 114.914 114.554 0.087 0.000 2.928 75 T HA -0.083 4.267 4.350 -0.000 0.000 0.305 75 T C -0.579 174.166 174.700 0.075 0.000 1.035 75 T CA 0.233 62.381 62.100 0.080 0.000 1.145 75 T CB 0.074 68.983 68.868 0.068 0.000 0.963 75 T HN 0.373 nan 8.240 nan 0.000 0.545 76 H N 2.985 122.050 119.070 -0.008 0.000 2.622 76 H HA 0.419 4.975 4.556 -0.000 0.000 0.363 76 H C -0.950 174.358 175.328 -0.032 0.000 1.151 76 H CA -1.075 54.953 56.048 -0.033 0.000 1.184 76 H CB 1.980 31.696 29.762 -0.077 0.000 1.643 76 H HN 0.834 nan 8.280 nan 0.000 0.531 77 D N 4.361 125.004 120.400 0.404 0.000 2.280 77 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 77 D C 0.237 176.585 176.300 0.080 0.000 1.082 77 D CA -0.317 53.788 54.000 0.174 0.000 0.834 77 D CB 1.046 41.929 40.800 0.139 0.000 1.100 77 D HN 0.536 nan 8.370 nan 0.000 0.486 78 L N 2.918 124.120 121.223 -0.036 0.000 2.547 78 L HA -0.056 4.284 4.340 -0.000 0.000 0.218 78 L C 2.360 179.259 176.870 0.049 0.000 1.048 78 L CA 0.100 54.853 54.840 -0.146 0.000 0.859 78 L CB -0.658 41.206 42.059 -0.325 0.000 1.128 78 L HN 0.555 nan 8.230 nan 0.000 0.483 79 S N 0.865 116.594 115.700 0.048 0.000 2.705 79 S HA -0.423 4.047 4.470 -0.000 0.000 0.359 79 S C 1.905 176.561 174.600 0.092 0.000 1.373 79 S CA 2.640 60.881 58.200 0.069 0.000 1.179 79 S CB -0.487 62.757 63.200 0.072 0.000 1.312 79 S HN 0.521 nan 8.310 nan 0.000 0.458 80 Q N -0.364 119.519 119.800 0.138 0.000 2.077 80 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 80 Q C 2.024 178.084 176.000 0.101 0.000 0.989 80 Q CA 2.261 58.131 55.803 0.111 0.000 0.853 80 Q CB -1.001 27.804 28.738 0.111 0.000 0.907 80 Q HN 0.855 nan 8.270 nan 0.000 0.418 81 Y N 1.147 121.423 120.300 -0.041 0.000 2.293 81 Y HA -0.158 4.392 4.550 -0.001 0.000 0.291 81 Y C 2.614 178.477 175.900 -0.062 0.000 1.137 81 Y CA 0.546 58.617 58.100 -0.049 0.000 1.202 81 Y CB -0.827 37.584 38.460 -0.083 0.000 0.990 81 Y HN -0.130 nan 8.280 nan 0.000 0.537 82 V N 0.737 120.701 119.914 0.084 0.000 2.223 82 V HA -0.359 3.760 4.120 -0.000 0.000 0.253 82 V C 1.575 177.651 176.094 -0.031 0.000 1.061 82 V CA 2.472 64.769 62.300 -0.005 0.000 1.035 82 V CB -1.160 30.651 31.823 -0.021 0.000 0.653 82 V HN 0.467 nan 8.190 nan 0.000 0.454 83 E N 2.224 122.411 120.200 -0.022 0.000 2.335 83 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 83 E C 0.399 176.972 176.600 -0.045 0.000 1.150 83 E CA 0.673 57.051 56.400 -0.035 0.000 1.001 83 E CB -0.801 28.888 29.700 -0.017 0.000 1.127 83 E HN 0.925 nan 8.360 nan 0.000 0.462 84 N N -1.608 117.053 118.700 -0.065 0.000 3.045 84 N HA -0.003 4.737 4.740 -0.000 0.000 0.174 84 N C -0.093 175.390 175.510 -0.045 0.000 1.214 84 N CA 0.176 53.187 53.050 -0.065 0.000 2.333 84 N CB -0.836 37.656 38.487 0.007 0.000 1.173 84 N HN 0.138 nan 8.380 nan 0.000 0.737 85 G N -0.096 108.654 108.800 -0.084 0.000 2.477 85 G HA2 0.583 4.542 3.960 -0.000 0.000 0.304 85 G HA3 0.583 4.542 3.960 -0.000 0.000 0.304 85 G C -1.493 173.344 174.900 -0.106 0.000 1.175 85 G CA -0.327 44.803 45.100 0.049 0.000 0.907 85 G HN 0.126 nan 8.290 nan 0.000 0.509 86 Y N -0.331 120.040 120.300 0.119 0.000 2.307 86 Y HA 0.244 4.794 4.550 -0.000 0.000 0.323 86 Y C 0.023 176.021 175.900 0.163 0.000 1.100 86 Y CA -1.007 57.163 58.100 0.116 0.000 1.140 86 Y CB 1.572 40.094 38.460 0.104 0.000 1.159 86 Y HN 0.591 nan 8.280 nan 0.000 0.436 87 L N 5.272 126.693 121.223 0.330 0.000 2.628 87 L HA 0.143 4.483 4.340 -0.000 0.000 0.274 87 L C 0.071 177.156 176.870 0.359 0.000 1.209 87 L CA 0.874 55.947 54.840 0.388 0.000 0.930 87 L CB 0.165 42.493 42.059 0.447 0.000 1.183 87 L HN 0.828 nan 8.230 nan 0.000 0.492 88 E N 5.066 125.482 120.200 0.360 0.000 2.383 88 E HA 0.742 5.092 4.350 -0.000 0.000 0.275 88 E C -1.151 175.624 176.600 0.291 0.000 0.918 88 E CA -0.845 55.685 56.400 0.217 0.000 0.764 88 E CB 1.771 31.570 29.700 0.165 0.000 1.252 88 E HN 0.523 nan 8.360 nan 0.000 0.449 89 F N -0.737 119.160 119.950 -0.090 0.000 3.332 89 F HA 0.619 5.146 4.527 -0.001 0.000 0.327 89 F C -1.971 173.745 175.800 -0.139 0.000 1.128 89 F CA -1.031 56.951 58.000 -0.031 0.000 0.854 89 F CB 0.731 39.864 39.000 0.223 0.000 1.500 89 F HN 0.400 nan 8.300 nan 0.000 0.485 90 D N 0.487 121.180 120.400 0.488 0.000 2.523 90 D HA 0.792 5.432 4.640 -0.000 0.000 0.236 90 D C -1.498 175.165 176.300 0.606 0.000 1.094 90 D CA -0.311 53.941 54.000 0.419 0.000 0.942 90 D CB 2.859 43.998 40.800 0.565 0.000 1.447 90 D HN 0.931 nan 8.370 nan 0.000 0.479 91 I N 0.509 121.308 120.570 0.382 0.000 2.750 91 I HA 0.244 4.413 4.170 -0.000 0.000 0.284 91 I C -2.093 173.736 176.117 -0.479 0.000 1.498 91 I CA -0.510 60.757 61.300 -0.055 0.000 1.078 91 I CB 1.017 38.992 38.000 -0.042 0.000 1.423 91 I HN 0.330 nan 8.210 nan 0.000 0.423 92 K N 5.978 125.784 120.400 -0.991 0.000 2.281 92 K HA 0.930 5.250 4.320 -0.000 0.000 0.242 92 K C -0.849 175.525 176.600 -0.377 0.000 0.971 92 K CA -0.445 55.232 56.287 -1.018 0.000 0.834 92 K CB 2.266 33.419 32.500 -2.245 0.000 1.181 92 K HN 0.692 nan 8.250 nan 0.000 0.435 93 G N 1.190 109.876 108.800 -0.189 0.000 2.605 93 G HA2 0.186 4.146 3.960 -0.000 0.000 0.296 93 G HA3 0.186 4.146 3.960 -0.000 0.000 0.296 93 G C -0.319 174.666 174.900 0.142 0.000 1.304 93 G CA -0.667 44.481 45.100 0.079 0.000 0.941 93 G HN 0.721 nan 8.290 nan 0.000 0.475 94 K N -0.560 120.013 120.400 0.288 0.000 2.103 94 K HA -0.018 4.301 4.320 -0.000 0.000 0.204 94 K C 0.512 177.167 176.600 0.092 0.000 1.052 94 K CA 1.911 58.352 56.287 0.257 0.000 0.945 94 K CB 0.133 32.840 32.500 0.345 0.000 0.722 94 K HN 0.453 nan 8.250 nan 0.000 0.443 95 E N -0.622 119.623 120.200 0.076 0.000 3.586 95 E HA 0.293 4.643 4.350 -0.000 0.000 0.175 95 E C -0.182 176.426 176.600 0.013 0.000 0.980 95 E CA -0.111 56.306 56.400 0.029 0.000 1.391 95 E CB 0.273 29.989 29.700 0.026 0.000 1.101 95 E HN 0.400 nan 8.360 nan 0.000 0.440 96 G N -0.130 108.669 108.800 -0.000 0.000 2.785 96 G HA2 0.240 4.200 3.960 -0.000 0.000 0.685 96 G HA3 0.240 4.200 3.960 -0.000 0.000 0.685 96 G C 0.809 175.694 174.900 -0.025 0.000 1.480 96 G CA 0.006 45.091 45.100 -0.026 0.000 0.915 96 G HN 1.491 nan 8.290 nan 0.000 0.576 97 G N -0.207 108.568 108.800 -0.041 0.000 2.321 97 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.287 97 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.287 97 G C 0.258 175.121 174.900 -0.062 0.000 1.018 97 G CA 1.669 46.743 45.100 -0.043 0.000 0.855 97 G HN 1.265 nan 8.290 nan 0.000 0.507 98 E N -0.185 119.947 120.200 -0.113 0.000 2.319 98 E HA 0.612 4.962 4.350 -0.000 0.000 0.268 98 E C -0.195 176.229 176.600 -0.293 0.000 1.050 98 E CA -0.499 55.756 56.400 -0.242 0.000 0.878 98 E CB 1.237 30.727 29.700 -0.351 0.000 1.066 98 E HN 0.215 nan 8.360 nan 0.000 0.406 99 D N 0.882 121.080 120.400 -0.336 0.000 2.859 99 D HA 0.452 5.092 4.640 -0.000 0.000 0.223 99 D C -1.661 174.537 176.300 -0.171 0.000 1.218 99 D CA -0.521 53.298 54.000 -0.302 0.000 0.850 99 D CB 0.727 41.412 40.800 -0.192 0.000 1.656 99 D HN 0.317 nan 8.370 nan 0.000 0.484 100 F N 0.472 120.338 119.950 -0.139 0.000 2.923 100 F HA 0.758 5.284 4.527 -0.000 0.000 0.323 100 F C -0.992 174.821 175.800 0.023 0.000 1.189 100 F CA -1.175 56.843 58.000 0.030 0.000 0.930 100 F CB 0.298 39.493 39.000 0.325 0.000 1.414 100 F HN 0.103 nan 8.300 nan 0.000 0.496 101 V N 0.903 120.990 119.914 0.289 0.000 2.973 101 V HA 0.796 4.916 4.120 -0.000 0.000 0.314 101 V C -0.562 175.752 176.094 0.365 0.000 1.066 101 V CA -0.849 61.547 62.300 0.160 0.000 1.021 101 V CB 1.654 33.508 31.823 0.052 0.000 1.076 101 V HN 0.997 nan 8.190 nan 0.000 0.462 102 I N 0.246 120.950 120.570 0.224 0.000 2.913 102 I HA 0.904 5.074 4.170 -0.000 0.000 0.302 102 I C -0.082 176.043 176.117 0.013 0.000 1.246 102 I CA 0.466 61.936 61.300 0.284 0.000 1.010 102 I CB 1.940 40.152 38.000 0.352 0.000 1.259 102 I HN 1.195 nan 8.210 nan 0.000 0.434 103 G N 4.041 112.711 108.800 -0.216 0.000 2.404 103 G HA2 0.287 4.247 3.960 -0.000 0.000 0.253 103 G HA3 0.287 4.247 3.960 -0.000 0.000 0.253 103 G C -1.990 172.433 174.900 -0.794 0.000 1.253 103 G CA -0.637 44.177 45.100 -0.478 0.000 0.917 103 G HN 0.509 nan 8.290 nan 0.000 0.480 104 F N -0.053 119.975 119.950 0.130 0.000 2.593 104 F HA 0.895 5.422 4.527 -0.000 0.000 0.320 104 F C 0.518 176.535 175.800 0.362 0.000 1.060 104 F CA -0.738 57.392 58.000 0.217 0.000 0.940 104 F CB 2.482 41.631 39.000 0.249 0.000 1.268 104 F HN 0.533 nan 8.300 nan 0.000 0.475 105 R N 0.140 120.892 120.500 0.420 0.000 2.892 105 R HA 0.551 4.891 4.340 -0.000 0.000 0.265 105 R C -1.382 174.877 176.300 -0.069 0.000 1.025 105 R CA -0.621 55.551 56.100 0.121 0.000 0.982 105 R CB 1.849 32.200 30.300 0.086 0.000 1.185 105 R HN 0.848 nan 8.270 nan 0.000 0.484 106 D N -0.103 120.082 120.400 -0.358 0.000 2.961 106 D HA 0.392 5.032 4.640 -0.000 0.000 0.257 106 D C -1.250 174.908 176.300 -0.237 0.000 1.211 106 D CA -0.578 53.203 54.000 -0.366 0.000 1.066 106 D CB 0.919 41.294 40.800 -0.708 0.000 1.291 106 D HN 0.273 nan 8.370 nan 0.000 0.629 107 K N -0.501 119.755 120.400 -0.241 0.000 2.582 107 K HA 0.517 4.836 4.320 -0.000 0.000 0.259 107 K C -2.363 174.092 176.600 -0.241 0.000 0.973 107 K CA -0.626 55.502 56.287 -0.266 0.000 0.880 107 K CB 1.796 34.156 32.500 -0.233 0.000 1.310 107 K HN 0.316 nan 8.250 nan 0.000 0.443 108 V N 5.319 125.061 119.914 -0.286 0.000 2.668 108 V HA 0.275 4.394 4.120 -0.000 0.000 0.304 108 V C -0.428 175.539 176.094 -0.212 0.000 1.071 108 V CA -0.545 61.654 62.300 -0.168 0.000 0.894 108 V CB 1.714 33.465 31.823 -0.121 0.000 1.008 108 V HN 0.826 nan 8.190 nan 0.000 0.425 109 Y N 1.853 122.104 120.300 -0.082 0.000 2.301 109 Y HA -0.027 4.523 4.550 -0.000 0.000 0.295 109 Y C 2.039 177.886 175.900 -0.087 0.000 1.119 109 Y CA 1.120 59.170 58.100 -0.082 0.000 1.162 109 Y CB 0.205 38.628 38.460 -0.063 0.000 1.046 109 Y HN 0.674 nan 8.280 nan 0.000 0.538 110 E N 0.776 121.033 120.200 0.095 0.000 2.209 110 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 110 E C 0.792 177.366 176.600 -0.043 0.000 0.993 110 E CA 0.570 56.985 56.400 0.026 0.000 0.819 110 E CB -0.284 29.428 29.700 0.021 0.000 0.745 110 E HN 0.318 nan 8.360 nan 0.000 0.477 111 R N 0.061 120.495 120.500 -0.111 0.000 2.490 111 R HA 0.210 4.550 4.340 -0.000 0.000 0.280 111 R C 0.421 176.526 176.300 -0.326 0.000 1.077 111 R CA -0.130 55.816 56.100 -0.257 0.000 1.065 111 R CB 0.934 31.043 30.300 -0.319 0.000 1.003 111 R HN -0.125 nan 8.270 nan 0.000 0.470 112 V N 3.240 122.887 119.914 -0.445 0.000 2.581 112 V HA -0.057 4.063 4.120 -0.000 0.000 0.240 112 V C 0.785 176.741 176.094 -0.230 0.000 1.054 112 V CA 0.751 62.909 62.300 -0.236 0.000 1.076 112 V CB -0.471 31.327 31.823 -0.041 0.000 0.748 112 V HN 0.918 nan 8.190 nan 0.000 0.474 113 Y N 0.325 120.611 120.300 -0.022 0.000 2.583 113 Y HA 0.707 5.257 4.550 -0.000 0.000 0.294 113 Y C 0.468 176.347 175.900 -0.035 0.000 1.170 113 Y CA -0.644 57.442 58.100 -0.024 0.000 1.265 113 Y CB -0.280 38.171 38.460 -0.015 0.000 1.119 113 Y HN 0.079 nan 8.280 nan 0.000 0.522 114 G N -0.163 108.482 108.800 -0.258 0.000 2.405 114 G HA2 0.254 4.214 3.960 -0.000 0.000 0.303 114 G HA3 0.254 4.214 3.960 -0.000 0.000 0.303 114 G C -1.109 173.645 174.900 -0.244 0.000 1.644 114 G CA -0.646 44.361 45.100 -0.155 0.000 0.899 114 G HN 0.065 nan 8.290 nan 0.000 0.667 115 L N 0.282 121.385 121.223 -0.200 0.000 2.276 115 L HA 0.449 4.789 4.340 -0.000 0.000 0.194 115 L C 1.133 177.845 176.870 -0.263 0.000 1.099 115 L CA 1.528 56.216 54.840 -0.253 0.000 0.800 115 L CB -0.522 41.387 42.059 -0.250 0.000 0.994 115 L HN 0.661 nan 8.230 nan 0.000 0.475 116 E N 0.498 120.569 120.200 -0.214 0.000 2.175 116 E HA 0.435 4.785 4.350 -0.000 0.000 0.278 116 E C -0.914 175.593 176.600 -0.154 0.000 0.969 116 E CA -0.303 55.978 56.400 -0.197 0.000 0.796 116 E CB 2.060 31.667 29.700 -0.154 0.000 1.104 116 E HN 0.165 nan 8.360 nan 0.000 0.395 117 I N 1.790 122.245 120.570 -0.192 0.000 2.797 117 I HA 0.240 4.409 4.170 -0.000 0.000 0.307 117 I C -0.662 175.419 176.117 -0.060 0.000 1.033 117 I CA -1.019 60.220 61.300 -0.101 0.000 1.071 117 I CB 1.804 39.786 38.000 -0.030 0.000 1.255 117 I HN 0.367 nan 8.210 nan 0.000 0.445 118 D N 3.299 123.751 120.400 0.087 0.000 2.252 118 D HA 0.556 5.196 4.640 -0.000 0.000 0.245 118 D C -0.689 175.797 176.300 0.311 0.000 1.009 118 D CA -0.571 53.554 54.000 0.209 0.000 0.870 118 D CB 1.832 42.706 40.800 0.124 0.000 1.251 118 D HN 0.272 nan 8.370 nan 0.000 0.460 119 V N -1.348 118.795 119.914 0.381 0.000 2.540 119 V HA 0.908 5.028 4.120 -0.000 0.000 0.302 119 V C -0.046 176.116 176.094 0.115 0.000 1.035 119 V CA -0.725 61.703 62.300 0.214 0.000 0.873 119 V CB 1.083 32.944 31.823 0.064 0.000 0.992 119 V HN 0.875 nan 8.190 nan 0.000 0.428 120 T N 0.077 114.675 114.554 0.073 0.000 2.883 120 T HA 0.805 5.155 4.350 -0.000 0.000 0.301 120 T C -0.458 174.267 174.700 0.042 0.000 1.158 120 T CA -0.281 61.844 62.100 0.042 0.000 1.007 120 T CB 2.169 71.062 68.868 0.042 0.000 1.186 120 T HN 1.020 nan 8.240 nan 0.000 0.499 121 T N -0.146 114.431 114.554 0.039 0.000 2.742 121 T HA 0.689 5.038 4.350 -0.000 0.000 0.282 121 T C -1.142 173.579 174.700 0.035 0.000 1.025 121 T CA -0.448 61.688 62.100 0.061 0.000 1.020 121 T CB 1.348 70.304 68.868 0.147 0.000 1.317 121 T HN 1.094 nan 8.240 nan 0.000 0.538 122 V N 3.426 123.356 119.914 0.026 0.000 2.394 122 V HA 0.430 4.549 4.120 -0.000 0.000 0.282 122 V C 1.917 177.990 176.094 -0.036 0.000 1.031 122 V CA -0.809 61.453 62.300 -0.064 0.000 0.881 122 V CB 0.811 32.575 31.823 -0.098 0.000 0.982 122 V HN 0.857 nan 8.190 nan 0.000 0.451 123 I N 2.456 122.921 120.570 -0.176 0.000 2.614 123 I HA -0.108 4.062 4.170 -0.000 0.000 0.258 123 I C 2.296 178.378 176.117 -0.057 0.000 1.189 123 I CA 2.069 63.304 61.300 -0.109 0.000 1.462 123 I CB -1.301 36.527 38.000 -0.287 0.000 1.092 123 I HN 0.867 nan 8.210 nan 0.000 0.442 124 S N 2.509 118.132 115.700 -0.129 0.000 2.380 124 S HA -0.313 4.156 4.470 -0.000 0.000 0.229 124 S C 1.690 176.257 174.600 -0.054 0.000 1.043 124 S CA 2.087 60.233 58.200 -0.090 0.000 1.038 124 S CB -1.312 61.834 63.200 -0.090 0.000 0.872 124 S HN 0.706 nan 8.310 nan 0.000 0.456 125 N N -0.190 118.489 118.700 -0.034 0.000 2.289 125 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 125 N C 0.791 176.072 175.510 -0.383 0.000 1.016 125 N CA 1.604 54.539 53.050 -0.192 0.000 0.872 125 N CB -0.184 38.170 38.487 -0.222 0.000 0.973 125 N HN 0.703 nan 8.380 nan 0.000 0.433 126 Y N -0.297 119.978 120.300 -0.042 0.000 2.481 126 Y HA 0.300 4.850 4.550 -0.000 0.000 0.247 126 Y C 0.026 175.896 175.900 -0.051 0.000 1.151 126 Y CA -0.749 57.334 58.100 -0.029 0.000 1.238 126 Y CB 0.834 39.291 38.460 -0.005 0.000 1.179 126 Y HN -0.186 nan 8.280 nan 0.000 0.524 127 V N -2.402 117.550 119.914 0.063 0.000 3.204 127 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 127 V C -0.357 175.711 176.094 -0.043 0.000 1.328 127 V CA -1.350 60.947 62.300 -0.006 0.000 1.035 127 V CB 1.364 33.173 31.823 -0.023 0.000 1.095 127 V HN 0.054 nan 8.190 nan 0.000 0.442 128 T N -0.289 114.240 114.554 -0.043 0.000 2.909 128 T HA 0.741 5.091 4.350 -0.000 0.000 0.286 128 T C -0.234 174.430 174.700 -0.060 0.000 1.002 128 T CA -0.658 61.411 62.100 -0.052 0.000 1.074 128 T CB 1.597 70.441 68.868 -0.040 0.000 0.984 128 T HN 0.774 nan 8.240 nan 0.000 0.495 129 V N 3.379 123.250 119.914 -0.073 0.000 2.427 129 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 129 V C 0.853 176.900 176.094 -0.080 0.000 1.034 129 V CA -0.826 61.423 62.300 -0.085 0.000 0.893 129 V CB 1.168 32.934 31.823 -0.096 0.000 0.982 129 V HN 1.218 nan 8.190 nan 0.000 0.452 130 T N 0.235 114.728 114.554 -0.102 0.000 2.945 130 T HA 0.269 4.618 4.350 -0.000 0.000 0.286 130 T C 0.581 175.198 174.700 -0.139 0.000 1.025 130 T CA -0.566 61.474 62.100 -0.099 0.000 1.039 130 T CB 1.313 70.128 68.868 -0.090 0.000 1.068 130 T HN 0.527 nan 8.240 nan 0.000 0.497 131 T N 2.044 116.528 114.554 -0.116 0.000 3.722 131 T HA 0.210 4.559 4.350 -0.000 0.000 0.247 131 T C -0.642 173.928 174.700 -0.216 0.000 1.004 131 T CA 0.260 62.270 62.100 -0.150 0.000 0.947 131 T CB -1.117 67.694 68.868 -0.095 0.000 1.114 131 T HN 0.654 nan 8.240 nan 0.000 0.633 132 D N -1.097 119.141 120.400 -0.271 0.000 2.736 132 D HA 0.355 4.995 4.640 -0.000 0.000 0.223 132 D C -0.936 175.161 176.300 -0.338 0.000 1.231 132 D CA -0.669 53.176 54.000 -0.259 0.000 0.818 132 D CB 1.324 42.073 40.800 -0.085 0.000 1.587 132 D HN 0.243 nan 8.370 nan 0.000 0.463 133 W N 1.694 122.881 121.300 -0.188 0.000 2.148 133 W HA 0.324 4.985 4.660 0.001 0.000 0.347 133 W C 0.265 176.721 176.519 -0.105 0.000 1.288 133 W CA 0.404 57.576 57.345 -0.288 0.000 1.252 133 W CB 0.585 29.702 29.460 -0.572 0.000 1.156 133 W HN 0.189 nan 8.180 nan 0.000 0.580 134 Q N 2.481 122.437 119.800 0.260 0.000 3.067 134 Q HA -0.071 4.269 4.340 -0.000 0.000 0.196 134 Q C -0.924 175.181 176.000 0.175 0.000 0.878 134 Q CA -0.564 55.336 55.803 0.162 0.000 1.278 134 Q CB 0.287 29.047 28.738 0.036 0.000 1.633 134 Q HN 0.599 nan 8.270 nan 0.000 0.621 135 H N 2.079 121.215 119.070 0.111 0.000 2.836 135 H HA 0.516 5.072 4.556 -0.001 0.000 0.368 135 H C -1.078 174.194 175.328 -0.095 0.000 1.164 135 H CA 1.146 57.223 56.048 0.048 0.000 1.425 135 H CB 1.430 31.228 29.762 0.059 0.000 1.414 135 H HN 0.434 nan 8.280 nan 0.000 0.614 136 V N 3.968 123.658 119.914 -0.373 0.000 3.077 136 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 136 V C -1.736 174.175 176.094 -0.305 0.000 1.276 136 V CA -0.825 61.301 62.300 -0.289 0.000 0.993 136 V CB 2.217 33.742 31.823 -0.496 0.000 1.076 136 V HN 0.781 nan 8.190 nan 0.000 0.434 137 K N 6.413 126.794 120.400 -0.031 0.000 2.613 137 K HA 0.571 4.891 4.320 -0.000 0.000 0.248 137 K C -1.466 175.257 176.600 0.205 0.000 0.959 137 K CA -0.388 55.975 56.287 0.127 0.000 0.855 137 K CB 1.852 34.425 32.500 0.121 0.000 1.143 137 K HN 0.703 nan 8.250 nan 0.000 0.437 138 I N 5.134 125.791 120.570 0.145 0.000 2.362 138 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 138 I C -2.127 173.995 176.117 0.008 0.000 0.994 138 I CA -2.543 58.709 61.300 -0.079 0.000 1.158 138 I CB 1.931 39.772 38.000 -0.265 0.000 1.315 138 I HN 0.191 nan 8.210 nan 0.000 0.451 139 P HA -0.012 nan 4.420 nan 0.000 0.260 139 P C 0.903 178.097 177.300 -0.176 0.000 1.207 139 P CA 0.118 63.030 63.100 -0.313 0.000 0.780 139 P CB 0.702 32.324 31.700 -0.129 0.000 0.789 140 L N 3.037 124.156 121.223 -0.174 0.000 1.933 140 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 140 L C 2.533 179.346 176.870 -0.095 0.000 1.078 140 L CA 1.903 56.693 54.840 -0.084 0.000 0.773 140 L CB -1.048 40.968 42.059 -0.071 0.000 0.890 140 L HN 0.521 nan 8.230 nan 0.000 0.434 141 R N 0.250 120.684 120.500 -0.110 0.000 2.310 141 R HA -0.330 4.010 4.340 -0.000 0.000 0.200 141 R C 1.745 178.014 176.300 -0.053 0.000 1.076 141 R CA 2.668 58.719 56.100 -0.081 0.000 0.499 141 R CB -1.647 28.596 30.300 -0.093 0.000 0.797 141 R HN 0.465 nan 8.270 nan 0.000 0.279 142 D N 0.037 120.419 120.400 -0.031 0.000 2.133 142 D HA -0.162 4.478 4.640 -0.000 0.000 0.192 142 D C 2.190 178.494 176.300 0.007 0.000 1.001 142 D CA 1.722 55.733 54.000 0.019 0.000 0.844 142 D CB -0.341 40.518 40.800 0.098 0.000 0.944 142 D HN 0.244 nan 8.370 nan 0.000 0.447 143 L N -0.295 120.919 121.223 -0.015 0.000 1.982 143 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 143 L C 2.186 179.001 176.870 -0.091 0.000 1.078 143 L CA 0.937 55.756 54.840 -0.034 0.000 0.749 143 L CB -0.442 41.600 42.059 -0.028 0.000 0.894 143 L HN -0.089 nan 8.230 nan 0.000 0.436 144 M N 0.740 120.243 119.600 -0.162 0.000 2.843 144 M HA -0.034 4.446 4.480 -0.000 0.000 0.201 144 M C -0.429 175.789 176.300 -0.136 0.000 1.148 144 M CA 0.955 56.079 55.300 -0.292 0.000 1.054 144 M CB -0.146 32.246 32.600 -0.346 0.000 1.810 144 M HN 0.067 nan 8.290 nan 0.000 0.464 145 K N 1.226 121.586 120.400 -0.067 0.000 3.333 145 K HA 0.322 4.642 4.320 -0.000 0.000 0.173 145 K C -1.299 175.305 176.600 0.006 0.000 1.138 145 K CA -0.036 56.240 56.287 -0.018 0.000 0.771 145 K CB 0.581 33.068 32.500 -0.022 0.000 0.982 145 K HN 0.215 nan 8.250 nan 0.000 0.572 146 I N 0.127 120.711 120.570 0.024 0.000 2.560 146 I HA 0.122 4.292 4.170 -0.000 0.000 0.278 146 I C 0.667 176.814 176.117 0.050 0.000 1.089 146 I CA -0.970 60.350 61.300 0.034 0.000 1.086 146 I CB 1.138 39.158 38.000 0.034 0.000 1.202 146 I HN 0.074 nan 8.210 nan 0.000 0.471 147 N N 3.741 122.466 118.700 0.043 0.000 3.098 147 N HA -0.315 4.424 4.740 -0.000 0.000 0.211 147 N C 1.014 176.556 175.510 0.053 0.000 1.764 147 N CA 1.193 54.273 53.050 0.050 0.000 1.048 147 N CB -0.643 37.863 38.487 0.033 0.000 1.380 147 N HN 0.856 nan 8.380 nan 0.000 0.470 148 N N 0.054 118.796 118.700 0.069 0.000 2.513 148 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 148 N C 1.137 176.737 175.510 0.151 0.000 1.056 148 N CA 1.294 54.395 53.050 0.085 0.000 0.907 148 N CB -0.383 38.166 38.487 0.103 0.000 0.954 148 N HN 0.544 nan 8.380 nan 0.000 0.445 149 G N -0.055 108.849 108.800 0.173 0.000 2.201 149 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.212 149 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.212 149 G C -0.057 174.966 174.900 0.206 0.000 0.994 149 G CA -0.044 45.178 45.100 0.203 0.000 0.644 149 G HN 0.416 nan 8.290 nan 0.000 0.508 150 F N 2.322 122.316 119.950 0.073 0.000 2.612 150 F HA 0.379 4.906 4.527 -0.000 0.000 0.389 150 F C 0.413 176.237 175.800 0.040 0.000 1.055 150 F CA 0.432 58.465 58.000 0.055 0.000 1.232 150 F CB 0.620 39.655 39.000 0.059 0.000 1.044 150 F HN 0.088 nan 8.300 nan 0.000 0.560 151 D N 8.879 129.400 120.400 0.202 0.000 2.472 151 D HA 0.246 4.886 4.640 -0.000 0.000 0.234 151 D C -2.194 174.285 176.300 0.299 0.000 1.088 151 D CA -2.476 51.661 54.000 0.228 0.000 0.882 151 D CB 1.169 42.011 40.800 0.070 0.000 1.037 151 D HN 0.213 nan 8.370 nan 0.000 0.520 152 P HA 0.060 nan 4.420 nan 0.000 0.249 152 P C 0.386 177.768 177.300 0.138 0.000 1.544 152 P CA 0.035 63.338 63.100 0.338 0.000 0.932 152 P CB -0.132 31.640 31.700 0.119 0.000 1.524 153 S N -1.444 114.328 115.700 0.119 0.000 2.582 153 S HA 0.236 4.705 4.470 -0.000 0.000 0.234 153 S C 0.609 175.255 174.600 0.078 0.000 0.961 153 S CA -0.150 58.100 58.200 0.084 0.000 0.953 153 S CB -0.455 62.790 63.200 0.075 0.000 0.800 153 S HN 0.002 nan 8.310 nan 0.000 0.471 154 S N 0.387 116.130 115.700 0.072 0.000 2.952 154 S HA 0.189 4.659 4.470 -0.000 0.000 0.238 154 S C -0.269 174.339 174.600 0.012 0.000 0.780 154 S CA -0.480 57.744 58.200 0.040 0.000 1.150 154 S CB 0.400 63.605 63.200 0.009 0.000 1.320 154 S HN 0.337 nan 8.310 nan 0.000 0.540 155 V N 2.939 122.888 119.914 0.058 0.000 2.720 155 V HA 0.073 4.193 4.120 -0.000 0.000 0.307 155 V C 1.900 178.033 176.094 0.065 0.000 1.071 155 V CA 1.305 63.648 62.300 0.071 0.000 1.199 155 V CB 0.472 32.305 31.823 0.017 0.000 0.900 155 V HN 0.711 nan 8.190 nan 0.000 0.494 156 T N 0.496 115.094 114.554 0.072 0.000 3.046 156 T HA 0.151 4.501 4.350 -0.000 0.000 0.242 156 T C 0.513 175.264 174.700 0.085 0.000 1.018 156 T CA 0.722 62.883 62.100 0.103 0.000 1.131 156 T CB 0.280 69.244 68.868 0.161 0.000 0.904 156 T HN 1.116 nan 8.240 nan 0.000 0.459 157 C N -0.184 119.194 119.300 0.130 0.000 3.259 157 C HA 0.812 5.272 4.460 -0.000 0.000 0.344 157 C C -0.985 174.166 174.990 0.267 0.000 1.401 157 C CA -1.801 57.289 59.018 0.120 0.000 1.219 157 C CB 0.447 28.137 27.740 -0.084 0.000 1.521 157 C HN 0.571 nan 8.230 nan 0.000 0.455 158 L N 1.168 122.473 121.223 0.137 0.000 2.439 158 L HA 0.864 5.204 4.340 -0.000 0.000 0.261 158 L C -0.331 176.320 176.870 -0.365 0.000 1.153 158 L CA 0.188 54.915 54.840 -0.189 0.000 0.808 158 L CB 1.284 43.162 42.059 -0.301 0.000 1.126 158 L HN 0.775 nan 8.230 nan 0.000 0.460 159 V N 3.952 123.572 119.914 -0.490 0.000 2.888 159 V HA 0.493 4.613 4.120 -0.000 0.000 0.309 159 V C -1.026 174.951 176.094 -0.196 0.000 1.114 159 V CA -0.511 61.606 62.300 -0.305 0.000 0.940 159 V CB 1.974 33.750 31.823 -0.078 0.000 1.021 159 V HN 0.592 nan 8.190 nan 0.000 0.426 160 F N 2.591 122.607 119.950 0.111 0.000 2.562 160 F HA 0.661 5.188 4.527 -0.001 0.000 0.319 160 F C 0.272 176.173 175.800 0.169 0.000 1.154 160 F CA -0.578 57.572 58.000 0.250 0.000 0.931 160 F CB 2.423 41.604 39.000 0.302 0.000 1.198 160 F HN 0.579 nan 8.300 nan 0.000 0.444 161 S N 2.042 117.786 115.700 0.073 0.000 2.704 161 S HA 0.507 4.977 4.470 -0.000 0.000 0.296 161 S C -0.915 173.011 174.600 -1.124 0.000 1.138 161 S CA -1.237 56.516 58.200 -0.745 0.000 0.875 161 S CB 2.152 65.150 63.200 -0.338 0.000 1.151 161 S HN 0.603 nan 8.310 nan 0.000 0.500 162 K N -0.086 119.296 120.400 -1.696 0.000 2.485 162 K HA 0.144 4.464 4.320 -0.000 0.000 0.277 162 K C 0.776 177.254 176.600 -0.204 0.000 0.990 162 K CA -0.015 55.788 56.287 -0.806 0.000 0.994 162 K CB 0.474 32.571 32.500 -0.672 0.000 0.906 162 K HN 0.765 nan 8.250 nan 0.000 0.488 163 R N 2.424 122.944 120.500 0.034 0.000 2.502 163 R HA 0.117 4.457 4.340 -0.000 0.000 0.174 163 R C -0.403 175.913 176.300 0.026 0.000 1.201 163 R CA 0.083 56.122 56.100 -0.101 0.000 1.151 163 R CB 0.129 30.231 30.300 -0.331 0.000 1.202 163 R HN 0.482 nan 8.270 nan 0.000 0.509 164 Y N 0.733 121.131 120.300 0.164 0.000 2.361 164 Y HA 0.491 5.041 4.550 -0.000 0.000 0.332 164 Y C 0.813 176.834 175.900 0.201 0.000 1.101 164 Y CA -1.355 56.829 58.100 0.141 0.000 1.137 164 Y CB 1.758 40.278 38.460 0.100 0.000 1.207 164 Y HN 0.407 nan 8.280 nan 0.000 0.463 165 A N 1.460 124.479 122.820 0.333 0.000 2.259 165 A HA -0.087 4.233 4.320 -0.000 0.000 0.212 165 A C -0.107 177.624 177.584 0.244 0.000 1.178 165 A CA 0.504 52.698 52.037 0.261 0.000 0.734 165 A CB -1.149 17.960 19.000 0.181 0.000 0.774 165 A HN 0.726 nan 8.150 nan 0.000 0.481 166 D N 0.961 121.530 120.400 0.282 0.000 2.277 166 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 166 D C -2.532 173.944 176.300 0.294 0.000 1.134 166 D CA -1.401 52.737 54.000 0.230 0.000 0.863 166 D CB 0.473 41.391 40.800 0.196 0.000 1.143 166 D HN 0.132 nan 8.370 nan 0.000 0.458 167 P HA 0.338 nan 4.420 nan 0.000 0.272 167 P C -0.713 176.705 177.300 0.197 0.000 1.230 167 P CA -0.401 62.736 63.100 0.060 0.000 0.788 167 P CB 0.375 32.058 31.700 -0.028 0.000 0.949 168 F N -2.870 117.022 119.950 -0.096 0.000 0.000 168 F HA 0.715 5.242 4.527 -0.000 0.000 0.000 168 F C -1.476 174.221 175.800 -0.172 0.000 0.000 168 F CA -0.825 57.126 58.000 -0.081 0.000 0.000 168 F CB 0.484 39.469 39.000 -0.025 0.000 0.000 168 F HN 0.275 nan 8.300 nan 0.000 0.000 169 T N 0.651 115.212 114.554 0.011 0.000 2.865 169 T HA 0.825 5.175 4.350 -0.000 0.000 0.294 169 T C -0.872 173.851 174.700 0.039 0.000 1.119 169 T CA -0.332 61.606 62.100 -0.271 0.000 1.007 169 T CB 1.810 70.403 68.868 -0.458 0.000 1.225 169 T HN 1.584 nan 8.240 nan 0.000 0.515 170 V N -3.080 116.651 119.914 -0.306 0.000 3.226 170 V HA 0.793 4.913 4.120 -0.000 0.000 0.304 170 V C -1.828 174.047 176.094 -0.365 0.000 1.336 170 V CA -1.191 61.058 62.300 -0.085 0.000 1.066 170 V CB 2.164 34.000 31.823 0.020 0.000 1.087 170 V HN 0.975 nan 8.190 nan 0.000 0.451 171 W N -0.404 120.856 121.300 -0.066 0.000 3.029 171 W HA 0.806 5.466 4.660 -0.000 0.000 0.339 171 W C -1.692 174.956 176.519 0.215 0.000 1.198 171 W CA -0.447 56.995 57.345 0.162 0.000 1.148 171 W CB 2.385 31.957 29.460 0.187 0.000 1.451 171 W HN 0.559 nan 8.180 nan 0.000 0.564 172 F N 0.593 120.811 119.950 0.447 0.000 2.640 172 F HA 0.572 5.099 4.527 -0.001 0.000 0.324 172 F C 0.062 176.241 175.800 0.630 0.000 1.077 172 F CA -1.031 57.235 58.000 0.443 0.000 0.965 172 F CB 2.018 41.124 39.000 0.178 0.000 1.351 172 F HN -0.023 nan 8.300 nan 0.000 0.487 173 S N 0.661 116.881 115.700 0.865 0.000 2.563 173 S HA 0.395 4.865 4.470 -0.000 0.000 0.279 173 S C -1.743 173.186 174.600 0.549 0.000 1.155 173 S CA -0.682 57.939 58.200 0.701 0.000 0.928 173 S CB 0.824 64.377 63.200 0.587 0.000 1.107 173 S HN 0.810 nan 8.310 nan 0.000 0.462 174 D N 2.932 123.552 120.400 0.367 0.000 3.038 174 D HA -0.152 4.488 4.640 -0.000 0.000 0.229 174 D C -0.340 176.159 176.300 0.332 0.000 1.182 174 D CA 0.767 54.892 54.000 0.208 0.000 0.852 174 D CB -1.030 39.849 40.800 0.131 0.000 0.932 174 D HN 0.451 nan 8.370 nan 0.000 0.406 175 I N 2.286 123.081 120.570 0.376 0.000 2.325 175 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 175 I C 0.976 177.266 176.117 0.288 0.000 1.019 175 I CA -0.336 61.206 61.300 0.404 0.000 1.302 175 I CB 0.736 38.959 38.000 0.372 0.000 1.401 175 I HN 0.290 nan 8.210 nan 0.000 0.485 176 K N 6.316 126.889 120.400 0.289 0.000 2.466 176 K HA 0.625 4.945 4.320 -0.000 0.000 0.260 176 K C -1.288 175.457 176.600 0.242 0.000 1.011 176 K CA -0.786 55.635 56.287 0.222 0.000 0.871 176 K CB 2.710 35.319 32.500 0.182 0.000 1.404 176 K HN 0.274 nan 8.250 nan 0.000 0.450 177 I N 1.791 122.464 120.570 0.173 0.000 2.385 177 I HA 0.287 4.457 4.170 -0.000 0.000 0.294 177 I C 0.341 176.621 176.117 0.272 0.000 0.988 177 I CA -0.339 61.071 61.300 0.184 0.000 1.265 177 I CB 0.899 38.893 38.000 -0.009 0.000 1.388 177 I HN 0.862 nan 8.210 nan 0.000 0.480 178 T N 0.977 115.721 114.554 0.316 0.000 2.906 178 T HA 0.707 5.057 4.350 -0.000 0.000 0.295 178 T C -0.130 174.742 174.700 0.286 0.000 1.075 178 T CA -0.545 61.723 62.100 0.281 0.000 1.005 178 T CB 2.810 71.787 68.868 0.180 0.000 1.136 178 T HN 0.577 nan 8.240 nan 0.000 0.498 179 S N 0.317 116.081 115.700 0.106 0.000 3.865 179 S HA 0.410 4.880 4.470 -0.000 0.000 0.182 179 S C -0.422 174.177 174.600 -0.001 0.000 1.141 179 S CA 0.088 58.309 58.200 0.034 0.000 1.257 179 S CB -0.157 62.933 63.200 -0.184 0.000 1.779 179 S HN 1.048 nan 8.310 nan 0.000 0.816 180 E N 0.000 120.143 120.200 -0.095 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.361 56.400 -0.066 0.000 0.976 180 E CB 0.000 29.632 29.700 -0.113 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440