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 3cwz_1_A DATA FIRST_RESID 12 DATA SEQUENCE RKFKLVFLGE QSVGKTSLIT RFMYDSFDNT YQATIGIDFL SKTMYLEDRT DATA SEQUENCE VRLQLWDTAG LERFRSLIPS YIRDSTVAVV VYDITNVNSF QQTTKWIDDV DATA SEQUENCE RTERGSDVII MLVGNKTDLA DKRQVSIEEG ERKAKELNVM FIETSAKAGY DATA SEQUENCE NVKQLFRRVA AALPGM 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.271 176.300 -0.048 0.000 0.893 12 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 12 R CB 0.000 30.305 30.300 0.009 0.000 0.687 13 K N 1.226 121.502 120.400 -0.207 0.000 2.318 13 K HA 0.856 5.176 4.320 0.000 0.000 0.249 13 K C -1.246 175.113 176.600 -0.400 0.000 0.942 13 K CA -0.790 55.428 56.287 -0.115 0.000 0.808 13 K CB 2.160 34.645 32.500 -0.026 0.000 1.189 13 K HN 0.402 nan 8.250 nan 0.000 0.428 14 F N 1.344 121.332 119.950 0.063 0.000 2.529 14 F HA 0.349 4.876 4.527 0.000 0.000 0.320 14 F C 0.073 175.923 175.800 0.084 0.000 1.118 14 F CA -0.832 57.200 58.000 0.053 0.000 0.915 14 F CB 1.851 40.876 39.000 0.041 0.000 1.161 14 F HN 0.234 nan 8.300 nan 0.000 0.445 15 K N 3.621 124.116 120.400 0.160 0.000 2.211 15 K HA 0.709 5.029 4.320 0.000 0.000 0.275 15 K C -1.717 174.920 176.600 0.061 0.000 1.024 15 K CA -0.500 55.846 56.287 0.098 0.000 0.887 15 K CB 0.737 33.169 32.500 -0.114 0.000 1.084 15 K HN 0.610 nan 8.250 nan 0.000 0.463 16 L N 4.879 126.187 121.223 0.142 0.000 2.372 16 L HA 0.331 4.671 4.340 0.000 0.000 0.273 16 L C -0.982 175.975 176.870 0.144 0.000 0.989 16 L CA -0.661 54.223 54.840 0.073 0.000 0.841 16 L CB 1.874 44.003 42.059 0.117 0.000 1.225 16 L HN 0.348 nan 8.230 nan 0.000 0.414 17 V N 3.542 123.437 119.914 -0.031 0.000 2.481 17 V HA 0.411 4.531 4.120 0.000 0.000 0.286 17 V C -0.380 175.686 176.094 -0.047 0.000 1.042 17 V CA -0.332 62.012 62.300 0.074 0.000 0.928 17 V CB 1.312 33.133 31.823 -0.004 0.000 0.986 17 V HN 0.388 nan 8.190 nan 0.000 0.462 18 F N 5.398 125.358 119.950 0.016 0.000 2.388 18 F HA 0.654 5.181 4.527 0.000 0.000 0.358 18 F C -0.049 175.701 175.800 -0.082 0.000 1.122 18 F CA -0.418 57.552 58.000 -0.051 0.000 1.056 18 F CB 1.294 40.264 39.000 -0.050 0.000 1.155 18 F HN 0.206 nan 8.300 nan 0.000 0.461 19 L N 3.047 124.218 121.223 -0.086 0.000 2.354 19 L HA 1.016 5.356 4.340 0.000 0.000 0.269 19 L C 0.083 176.568 176.870 -0.642 0.000 1.005 19 L CA -0.735 53.893 54.840 -0.353 0.000 0.819 19 L CB 2.133 43.994 42.059 -0.330 0.000 1.311 19 L HN 0.740 nan 8.230 nan 0.000 0.423 20 G N 0.376 108.607 108.800 -0.947 0.000 2.356 20 G HA2 0.307 4.267 3.960 0.000 0.000 0.294 20 G HA3 0.307 4.267 3.960 0.000 0.000 0.294 20 G C -1.742 172.981 174.900 -0.296 0.000 1.423 20 G CA -0.648 44.041 45.100 -0.685 0.000 0.806 20 G HN 0.296 nan 8.290 nan 0.000 0.527 21 E N 0.388 120.590 120.200 0.004 0.000 2.371 21 E HA 0.172 4.522 4.350 0.000 0.000 0.257 21 E C 0.315 177.006 176.600 0.152 0.000 1.134 21 E CA -0.449 56.074 56.400 0.204 0.000 0.919 21 E CB 0.668 30.505 29.700 0.228 0.000 1.025 21 E HN 0.449 nan 8.360 nan 0.000 0.438 22 Q N 1.050 120.954 119.800 0.173 0.000 2.275 22 Q HA -0.097 4.243 4.340 0.000 0.000 0.293 22 Q C -0.186 175.864 176.000 0.084 0.000 1.129 22 Q CA 0.708 56.597 55.803 0.143 0.000 0.971 22 Q CB -0.110 28.704 28.738 0.126 0.000 1.098 22 Q HN 0.652 nan 8.270 nan 0.000 0.386 23 S N 1.980 117.755 115.700 0.124 0.000 3.808 23 S HA -0.161 4.309 4.470 0.000 0.000 0.312 23 S C 0.554 175.210 174.600 0.093 0.000 1.134 23 S CA 0.658 58.919 58.200 0.102 0.000 0.884 23 S CB -1.441 61.674 63.200 -0.141 0.000 0.918 23 S HN 0.663 nan 8.310 nan 0.000 0.523 24 V N -1.450 118.522 119.914 0.097 0.000 2.878 24 V HA 0.633 4.753 4.120 0.000 0.000 0.250 24 V C 1.766 177.906 176.094 0.077 0.000 1.075 24 V CA 1.326 63.675 62.300 0.082 0.000 1.096 24 V CB -0.178 31.689 31.823 0.073 0.000 0.724 24 V HN 1.958 nan 8.190 nan 0.000 0.467 25 G N 0.326 109.180 108.800 0.091 0.000 2.245 25 G HA2 -0.128 3.832 3.960 0.000 0.000 0.116 25 G HA3 -0.128 3.832 3.960 0.000 0.000 0.116 25 G C 0.331 175.276 174.900 0.075 0.000 1.054 25 G CA 0.157 45.315 45.100 0.097 0.000 0.728 25 G HN 0.440 nan 8.290 nan 0.000 0.483 26 K N -0.376 120.059 120.400 0.058 0.000 2.021 26 K HA 0.009 4.329 4.320 0.000 0.000 0.205 26 K C 2.499 179.064 176.600 -0.059 0.000 1.047 26 K CA 1.771 58.085 56.287 0.045 0.000 0.943 26 K CB -0.195 32.334 32.500 0.048 0.000 0.725 26 K HN 0.255 nan 8.250 nan 0.000 0.439 27 T N 0.964 115.484 114.554 -0.057 0.000 2.867 27 T HA -0.068 4.282 4.350 0.000 0.000 0.268 27 T C 2.062 176.723 174.700 -0.064 0.000 1.057 27 T CA 1.250 63.288 62.100 -0.103 0.000 1.136 27 T CB -0.131 68.674 68.868 -0.106 0.000 0.874 27 T HN 0.080 nan 8.240 nan 0.000 0.466 28 S N 1.413 117.112 115.700 -0.001 0.000 2.402 28 S HA 0.102 4.572 4.470 0.000 0.000 0.229 28 S C 1.931 176.600 174.600 0.115 0.000 1.021 28 S CA 0.658 58.892 58.200 0.056 0.000 0.974 28 S CB -0.381 62.904 63.200 0.143 0.000 0.800 28 S HN 0.380 nan 8.310 nan 0.000 0.484 29 L N 0.860 122.134 121.223 0.085 0.000 2.217 29 L HA -0.011 4.329 4.340 0.000 0.000 0.211 29 L C 1.863 178.788 176.870 0.092 0.000 1.107 29 L CA 0.544 55.456 54.840 0.121 0.000 0.783 29 L CB -0.351 41.788 42.059 0.133 0.000 0.919 29 L HN 0.310 nan 8.230 nan 0.000 0.442 30 I N -0.495 120.043 120.570 -0.054 0.000 2.406 30 I HA -0.163 4.007 4.170 0.000 0.000 0.249 30 I C 2.425 178.522 176.117 -0.033 0.000 1.122 30 I CA 1.389 62.636 61.300 -0.089 0.000 1.431 30 I CB -1.382 36.480 38.000 -0.231 0.000 1.087 30 I HN 0.223 nan 8.210 nan 0.000 0.424 31 T N 0.692 115.246 114.554 0.001 0.000 2.904 31 T HA -0.147 4.203 4.350 0.000 0.000 0.267 31 T C 2.009 176.746 174.700 0.063 0.000 1.059 31 T CA 1.062 63.191 62.100 0.049 0.000 1.137 31 T CB -0.182 68.736 68.868 0.084 0.000 0.879 31 T HN 0.108 nan 8.240 nan 0.000 0.467 32 R N 1.048 121.615 120.500 0.111 0.000 2.081 32 R HA 0.028 4.368 4.340 0.000 0.000 0.235 32 R C 1.893 178.232 176.300 0.064 0.000 1.131 32 R CA 1.362 57.539 56.100 0.129 0.000 0.960 32 R CB -1.065 29.344 30.300 0.182 0.000 0.856 32 R HN 0.443 nan 8.270 nan 0.000 0.436 33 F N -0.382 119.487 119.950 -0.136 0.000 2.187 33 F HA 0.017 4.544 4.527 0.000 0.000 0.295 33 F C 1.789 177.367 175.800 -0.369 0.000 1.091 33 F CA 1.069 58.880 58.000 -0.315 0.000 1.308 33 F CB -0.038 38.597 39.000 -0.609 0.000 1.030 33 F HN -0.046 nan 8.300 nan 0.000 0.487 34 M N -0.448 118.938 119.600 -0.357 0.000 2.077 34 M HA -0.155 4.325 4.480 0.000 0.000 0.261 34 M C 0.861 176.662 176.300 -0.832 0.000 1.070 34 M CA 1.855 56.703 55.300 -0.753 0.000 1.125 34 M CB -1.315 30.639 32.600 -1.078 0.000 1.339 34 M HN 0.226 nan 8.290 nan 0.000 0.409 35 Y N -0.615 119.624 120.300 -0.103 0.000 2.716 35 Y HA 0.277 4.827 4.550 0.000 0.000 0.260 35 Y C 0.002 175.864 175.900 -0.064 0.000 1.141 35 Y CA -1.695 56.353 58.100 -0.085 0.000 1.168 35 Y CB -0.516 37.910 38.460 -0.057 0.000 1.189 35 Y HN 0.242 nan 8.280 nan 0.000 0.549 36 D N 2.666 123.062 120.400 -0.007 0.000 2.982 36 D HA -0.182 4.458 4.640 0.000 0.000 0.207 36 D C -0.329 176.013 176.300 0.071 0.000 1.258 36 D CA 1.658 55.665 54.000 0.011 0.000 0.758 36 D CB -0.316 40.468 40.800 -0.027 0.000 0.886 36 D HN 0.532 nan 8.370 nan 0.000 0.389 37 S N 0.540 116.309 115.700 0.114 0.000 2.595 37 S HA 0.710 5.180 4.470 0.000 0.000 0.270 37 S C -1.064 173.665 174.600 0.215 0.000 1.145 37 S CA -1.145 57.138 58.200 0.139 0.000 0.825 37 S CB 2.015 65.278 63.200 0.105 0.000 1.107 37 S HN 0.213 nan 8.310 nan 0.000 0.461 38 F N 1.337 121.308 119.950 0.034 0.000 2.565 38 F HA 0.679 5.206 4.527 -0.000 0.000 0.313 38 F C -1.533 174.282 175.800 0.025 0.000 1.091 38 F CA -0.321 57.698 58.000 0.033 0.000 0.915 38 F CB 1.845 40.864 39.000 0.032 0.000 1.208 38 F HN 0.794 nan 8.300 nan 0.000 0.453 39 D N 3.943 123.895 120.400 -0.746 0.000 2.549 39 D HA 0.173 4.813 4.640 0.000 0.000 0.251 39 D C -0.230 175.549 176.300 -0.869 0.000 1.153 39 D CA -0.399 53.283 54.000 -0.531 0.000 0.861 39 D CB 1.197 41.822 40.800 -0.293 0.000 1.207 39 D HN 0.731 nan 8.370 nan 0.000 0.543 40 N N 1.287 119.670 118.700 -0.528 0.000 2.461 40 N HA -0.032 4.708 4.740 0.000 0.000 0.188 40 N C 0.077 175.521 175.510 -0.109 0.000 1.134 40 N CA -0.024 52.855 53.050 -0.286 0.000 0.878 40 N CB 0.027 38.582 38.487 0.112 0.000 0.972 40 N HN 0.116 nan 8.380 nan 0.000 0.456 41 T N 0.936 115.418 114.554 -0.120 0.000 2.851 41 T HA -0.013 4.337 4.350 0.000 0.000 0.298 41 T C -0.686 174.002 174.700 -0.021 0.000 0.977 41 T CA -0.320 61.757 62.100 -0.038 0.000 1.126 41 T CB 0.260 69.096 68.868 -0.053 0.000 0.916 41 T HN 0.232 nan 8.240 nan 0.000 0.529 42 Y N 3.439 123.707 120.300 -0.054 0.000 2.402 42 Y HA 0.374 4.924 4.550 -0.000 0.000 0.333 42 Y C 0.138 176.016 175.900 -0.036 0.000 1.076 42 Y CA -0.715 57.361 58.100 -0.041 0.000 1.299 42 Y CB 0.607 39.060 38.460 -0.010 0.000 1.197 42 Y HN 0.471 nan 8.280 nan 0.000 0.517 43 Q N 5.360 124.638 119.800 -0.870 0.000 2.327 43 Q HA 0.638 4.978 4.340 0.000 0.000 0.270 43 Q C -1.253 174.125 176.000 -1.036 0.000 1.022 43 Q CA -0.653 54.705 55.803 -0.742 0.000 0.773 43 Q CB 1.457 29.974 28.738 -0.368 0.000 1.251 43 Q HN 0.850 nan 8.270 nan 0.000 0.457 44 A N 3.401 125.730 122.820 -0.818 0.000 2.450 44 A HA 0.453 4.773 4.320 0.000 0.000 0.255 44 A C -0.225 177.243 177.584 -0.193 0.000 1.096 44 A CA -0.074 51.751 52.037 -0.353 0.000 0.778 44 A CB 0.130 19.148 19.000 0.030 0.000 1.031 44 A HN 0.743 nan 8.150 nan 0.000 0.494 45 T N 3.264 117.742 114.554 -0.126 0.000 2.749 45 T HA 0.366 4.716 4.350 0.000 0.000 0.295 45 T C -0.048 174.489 174.700 -0.272 0.000 0.936 45 T CA 0.235 62.227 62.100 -0.180 0.000 1.060 45 T CB 0.126 68.900 68.868 -0.157 0.000 0.904 45 T HN 0.346 nan 8.240 nan 0.000 0.500 46 I N 4.300 124.667 120.570 -0.337 0.000 2.257 46 I HA 0.414 4.584 4.170 0.000 0.000 0.290 46 I C 1.254 176.904 176.117 -0.777 0.000 1.137 46 I CA 0.525 61.499 61.300 -0.543 0.000 1.255 46 I CB -0.435 37.459 38.000 -0.177 0.000 1.485 46 I HN 0.990 nan 8.210 nan 0.000 0.534 47 G N 4.982 112.999 108.800 -1.304 0.000 3.594 47 G HA2 -0.255 3.705 3.960 0.000 0.000 0.285 47 G HA3 -0.255 3.705 3.960 0.000 0.000 0.285 47 G C -0.248 174.384 174.900 -0.447 0.000 1.551 47 G CA 0.193 44.897 45.100 -0.661 0.000 1.061 47 G HN 0.462 nan 8.290 nan 0.000 0.624 48 I N 1.549 121.809 120.570 -0.517 0.000 2.656 48 I HA 0.692 4.862 4.170 0.000 0.000 0.292 48 I C -1.863 173.782 176.117 -0.787 0.000 1.144 48 I CA -1.170 59.640 61.300 -0.816 0.000 1.038 48 I CB 2.243 39.516 38.000 -1.211 0.000 1.244 48 I HN 0.423 nan 8.210 nan 0.000 0.420 49 D N 6.378 126.328 120.400 -0.751 0.000 2.362 49 D HA 0.413 5.053 4.640 0.000 0.000 0.247 49 D C -1.286 174.592 176.300 -0.703 0.000 1.050 49 D CA 0.120 53.770 54.000 -0.582 0.000 0.839 49 D CB 1.576 42.179 40.800 -0.327 0.000 1.283 49 D HN 0.136 nan 8.370 nan 0.000 0.477 50 F N 1.771 121.549 119.950 -0.287 0.000 2.450 50 F HA 0.586 5.113 4.527 0.000 0.000 0.332 50 F C 0.047 175.742 175.800 -0.175 0.000 1.093 50 F CA -0.825 56.981 58.000 -0.323 0.000 1.003 50 F CB 1.226 40.002 39.000 -0.373 0.000 1.151 50 F HN 0.060 nan 8.300 nan 0.000 0.474 51 L N 2.424 123.689 121.223 0.070 0.000 2.592 51 L HA 0.591 4.931 4.340 0.000 0.000 0.258 51 L C -0.927 175.996 176.870 0.087 0.000 0.926 51 L CA -0.347 54.525 54.840 0.053 0.000 0.885 51 L CB 2.073 44.136 42.059 0.006 0.000 1.380 51 L HN 0.634 nan 8.230 nan 0.000 0.415 52 S N 2.555 118.301 115.700 0.076 0.000 2.599 52 S HA 1.014 5.484 4.470 0.000 0.000 0.294 52 S C -0.896 173.747 174.600 0.070 0.000 1.094 52 S CA -0.734 57.525 58.200 0.098 0.000 0.931 52 S CB 2.756 66.008 63.200 0.087 0.000 1.093 52 S HN 0.652 nan 8.310 nan 0.000 0.488 53 K N -0.161 120.293 120.400 0.091 0.000 2.555 53 K HA 0.652 4.972 4.320 0.000 0.000 0.279 53 K C -1.660 174.947 176.600 0.012 0.000 0.986 53 K CA -0.276 56.036 56.287 0.041 0.000 0.880 53 K CB 2.047 34.600 32.500 0.089 0.000 1.474 53 K HN 0.752 nan 8.250 nan 0.000 0.433 54 T N 2.698 117.183 114.554 -0.115 0.000 2.772 54 T HA 0.400 4.750 4.350 0.000 0.000 0.288 54 T C -0.488 173.919 174.700 -0.488 0.000 0.994 54 T CA -0.677 61.266 62.100 -0.262 0.000 0.951 54 T CB 0.470 69.137 68.868 -0.336 0.000 0.933 54 T HN 0.291 nan 8.240 nan 0.000 0.447 55 M N 3.598 123.028 119.600 -0.284 0.000 2.162 55 M HA 0.291 4.771 4.480 0.000 0.000 0.356 55 M C -1.030 175.076 176.300 -0.322 0.000 1.303 55 M CA -0.424 54.758 55.300 -0.196 0.000 1.116 55 M CB 0.263 32.863 32.600 0.001 0.000 1.632 55 M HN 0.567 nan 8.290 nan 0.000 0.469 56 Y N 4.652 124.968 120.300 0.025 0.000 2.504 56 Y HA 0.507 5.057 4.550 0.000 0.000 0.339 56 Y C -0.126 175.780 175.900 0.010 0.000 0.974 56 Y CA -0.322 57.783 58.100 0.009 0.000 1.232 56 Y CB 0.538 38.993 38.460 -0.009 0.000 1.108 56 Y HN 0.478 nan 8.280 nan 0.000 0.509 57 L N 2.281 123.581 121.223 0.128 0.000 2.354 57 L HA 0.418 4.758 4.340 0.000 0.000 0.269 57 L C 0.916 177.827 176.870 0.068 0.000 1.005 57 L CA -0.957 53.929 54.840 0.077 0.000 0.819 57 L CB 2.122 44.203 42.059 0.035 0.000 1.311 57 L HN 0.412 nan 8.230 nan 0.000 0.423 58 E N 0.597 120.826 120.200 0.048 0.000 2.097 58 E HA -0.251 4.099 4.350 0.000 0.000 0.196 58 E C 1.067 177.687 176.600 0.032 0.000 1.000 58 E CA 1.800 58.222 56.400 0.036 0.000 0.804 58 E CB 0.020 29.734 29.700 0.024 0.000 0.740 58 E HN 0.685 nan 8.360 nan 0.000 0.454 59 D N -0.774 119.642 120.400 0.026 0.000 2.087 59 D HA -0.021 4.619 4.640 0.000 0.000 0.201 59 D C 0.787 177.103 176.300 0.028 0.000 0.980 59 D CA 0.979 54.992 54.000 0.022 0.000 0.849 59 D CB 0.369 41.178 40.800 0.014 0.000 1.001 59 D HN -0.056 nan 8.370 nan 0.000 0.452 60 R N -1.772 118.742 120.500 0.023 0.000 2.930 60 R HA 0.597 4.937 4.340 0.000 0.000 0.257 60 R C -1.426 174.891 176.300 0.028 0.000 1.107 60 R CA -0.612 55.505 56.100 0.028 0.000 0.999 60 R CB 2.046 32.358 30.300 0.020 0.000 1.209 60 R HN 0.009 nan 8.270 nan 0.000 0.486 61 T N 1.338 115.913 114.554 0.034 0.000 3.170 61 T HA 0.410 4.760 4.350 0.000 0.000 0.315 61 T C -1.510 173.196 174.700 0.011 0.000 0.967 61 T CA -0.529 61.581 62.100 0.016 0.000 1.024 61 T CB 1.342 70.262 68.868 0.087 0.000 1.018 61 T HN 0.251 nan 8.240 nan 0.000 0.449 62 V N 1.307 121.210 119.914 -0.018 0.000 3.078 62 V HA 0.902 5.022 4.120 0.000 0.000 0.311 62 V C 0.412 176.531 176.094 0.041 0.000 1.138 62 V CA -1.410 60.928 62.300 0.064 0.000 1.007 62 V CB 1.893 33.849 31.823 0.222 0.000 1.045 62 V HN 1.006 nan 8.190 nan 0.000 0.432 63 R N 2.119 122.683 120.500 0.107 0.000 2.490 63 R HA 0.764 5.104 4.340 0.000 0.000 0.280 63 R C -0.739 175.685 176.300 0.206 0.000 1.077 63 R CA -0.203 55.957 56.100 0.101 0.000 1.065 63 R CB 0.112 30.463 30.300 0.085 0.000 1.003 63 R HN 0.700 nan 8.270 nan 0.000 0.470 64 L N 2.629 123.959 121.223 0.177 0.000 2.294 64 L HA 0.357 4.697 4.340 0.000 0.000 0.283 64 L C 0.387 177.406 176.870 0.248 0.000 1.015 64 L CA -0.607 54.376 54.840 0.239 0.000 0.831 64 L CB 1.876 44.063 42.059 0.212 0.000 1.217 64 L HN 0.803 nan 8.230 nan 0.000 0.420 65 Q N 4.421 124.392 119.800 0.286 0.000 2.307 65 Q HA 0.440 4.780 4.340 0.000 0.000 0.259 65 Q C -1.181 175.084 176.000 0.441 0.000 0.998 65 Q CA -0.425 55.567 55.803 0.316 0.000 0.923 65 Q CB 0.888 29.833 28.738 0.345 0.000 1.196 65 Q HN 0.589 nan 8.270 nan 0.000 0.416 66 L N 3.999 125.445 121.223 0.372 0.000 2.325 66 L HA 0.431 4.771 4.340 0.000 0.000 0.279 66 L C -0.936 176.194 176.870 0.432 0.000 1.054 66 L CA -0.755 54.339 54.840 0.424 0.000 0.804 66 L CB 0.819 43.020 42.059 0.236 0.000 1.200 66 L HN 0.666 nan 8.230 nan 0.000 0.436 67 W N 1.614 123.022 121.300 0.180 0.000 2.393 67 W HA 0.274 4.934 4.660 0.000 0.000 0.315 67 W C -0.443 176.066 176.519 -0.017 0.000 1.009 67 W CA -0.763 56.607 57.345 0.041 0.000 1.313 67 W CB 1.112 30.618 29.460 0.077 0.000 1.269 67 W HN 0.307 nan 8.180 nan 0.000 0.420 68 D N 2.557 122.916 120.400 -0.069 0.000 2.428 68 D HA 0.216 4.856 4.640 0.000 0.000 0.221 68 D C 0.439 176.615 176.300 -0.207 0.000 1.123 68 D CA 0.088 54.018 54.000 -0.116 0.000 0.869 68 D CB 0.781 41.453 40.800 -0.213 0.000 1.032 68 D HN 0.205 nan 8.370 nan 0.000 0.506 69 T N 0.506 115.003 114.554 -0.095 0.000 2.874 69 T HA 0.695 5.045 4.350 0.000 0.000 0.281 69 T C 0.382 175.054 174.700 -0.046 0.000 0.994 69 T CA -0.903 61.121 62.100 -0.125 0.000 1.015 69 T CB 1.432 70.370 68.868 0.115 0.000 1.028 69 T HN 0.291 nan 8.240 nan 0.000 0.523 70 A N 0.333 123.147 122.820 -0.010 0.000 2.316 70 A HA 0.641 4.961 4.320 0.000 0.000 0.284 70 A C 1.326 179.029 177.584 0.198 0.000 1.115 70 A CA -0.359 51.689 52.037 0.018 0.000 0.812 70 A CB 0.203 19.098 19.000 -0.175 0.000 1.064 70 A HN 1.208 nan 8.150 nan 0.000 0.489 71 G N 1.050 109.969 108.800 0.199 0.000 3.088 71 G HA2 0.343 4.303 3.960 0.000 0.000 0.217 71 G HA3 0.343 4.303 3.960 0.000 0.000 0.217 71 G C 0.392 175.475 174.900 0.305 0.000 1.159 71 G CA -0.214 45.039 45.100 0.255 0.000 0.760 71 G HN 0.547 nan 8.290 nan 0.000 0.550 72 L N 0.771 122.199 121.223 0.342 0.000 2.426 72 L HA 0.179 4.519 4.340 0.000 0.000 0.271 72 L C 1.527 178.579 176.870 0.304 0.000 1.169 72 L CA -0.697 54.349 54.840 0.342 0.000 0.836 72 L CB 1.072 43.410 42.059 0.466 0.000 1.112 72 L HN 0.058 nan 8.230 nan 0.000 0.465 73 E N 2.216 122.526 120.200 0.183 0.000 2.077 73 E HA -0.168 4.182 4.350 0.000 0.000 0.193 73 E C 2.000 178.626 176.600 0.043 0.000 0.989 73 E CA 1.147 57.613 56.400 0.110 0.000 0.800 73 E CB 0.017 29.754 29.700 0.061 0.000 0.746 73 E HN 0.505 nan 8.360 nan 0.000 0.452 74 R N -0.310 120.167 120.500 -0.039 0.000 2.185 74 R HA -0.141 4.199 4.340 0.000 0.000 0.247 74 R C 1.750 177.820 176.300 -0.383 0.000 1.159 74 R CA 1.148 57.086 56.100 -0.270 0.000 0.988 74 R CB -0.345 29.670 30.300 -0.475 0.000 0.871 74 R HN 0.203 nan 8.270 nan 0.000 0.458 75 F N -0.647 119.361 119.950 0.097 0.000 2.695 75 F HA 0.208 4.735 4.527 -0.000 0.000 0.303 75 F C 2.079 177.947 175.800 0.114 0.000 1.091 75 F CA -0.480 57.590 58.000 0.118 0.000 1.300 75 F CB 0.181 39.286 39.000 0.176 0.000 1.071 75 F HN -0.227 nan 8.300 nan 0.000 0.578 76 R N 1.457 122.077 120.500 0.200 0.000 2.091 76 R HA -0.177 4.163 4.340 0.000 0.000 0.238 76 R C 2.259 178.594 176.300 0.058 0.000 1.136 76 R CA 2.046 58.226 56.100 0.134 0.000 0.959 76 R CB -0.940 29.393 30.300 0.056 0.000 0.856 76 R HN 0.257 nan 8.270 nan 0.000 0.437 77 S N -0.603 115.110 115.700 0.022 0.000 2.537 77 S HA -0.059 4.411 4.470 0.000 0.000 0.240 77 S C 1.705 176.283 174.600 -0.036 0.000 0.981 77 S CA 0.962 59.153 58.200 -0.016 0.000 0.948 77 S CB -0.299 62.887 63.200 -0.024 0.000 0.759 77 S HN 0.380 nan 8.310 nan 0.000 0.531 78 L N 0.022 121.224 121.223 -0.034 0.000 2.463 78 L HA 0.322 4.662 4.340 0.000 0.000 0.219 78 L C 2.170 178.804 176.870 -0.394 0.000 1.088 78 L CA 0.135 54.846 54.840 -0.215 0.000 0.849 78 L CB -0.431 41.498 42.059 -0.216 0.000 1.012 78 L HN 0.241 nan 8.230 nan 0.000 0.468 79 I N 1.425 121.938 120.570 -0.095 0.000 2.236 79 I HA -0.232 3.938 4.170 0.000 0.000 0.249 79 I C -0.184 175.971 176.117 0.064 0.000 1.102 79 I CA 1.556 62.917 61.300 0.102 0.000 1.365 79 I CB -1.479 36.693 38.000 0.287 0.000 1.051 79 I HN 0.262 nan 8.210 nan 0.000 0.420 80 P HA -0.081 nan 4.420 nan 0.000 0.219 80 P C 1.584 178.880 177.300 -0.008 0.000 1.150 80 P CA 1.357 64.459 63.100 0.004 0.000 0.814 80 P CB 0.045 31.732 31.700 -0.022 0.000 0.787 81 S N -0.774 114.880 115.700 -0.076 0.000 2.402 81 S HA -0.113 4.357 4.470 0.000 0.000 0.229 81 S C 1.783 176.433 174.600 0.084 0.000 1.021 81 S CA 0.956 59.128 58.200 -0.046 0.000 0.974 81 S CB -1.011 62.115 63.200 -0.124 0.000 0.800 81 S HN 0.131 nan 8.310 nan 0.000 0.484 82 Y N 1.366 121.763 120.300 0.162 0.000 2.439 82 Y HA 0.128 4.678 4.550 0.000 0.000 0.292 82 Y C 1.955 177.818 175.900 -0.061 0.000 1.130 82 Y CA -0.478 57.742 58.100 0.200 0.000 1.254 82 Y CB -0.522 38.120 38.460 0.303 0.000 1.000 82 Y HN 0.250 nan 8.280 nan 0.000 0.554 83 I N -0.368 120.261 120.570 0.098 0.000 2.716 83 I HA -0.080 4.090 4.170 0.000 0.000 0.259 83 I C 1.276 177.335 176.117 -0.097 0.000 1.172 83 I CA 0.228 61.514 61.300 -0.024 0.000 1.478 83 I CB -0.958 37.061 38.000 0.032 0.000 1.104 83 I HN 0.026 nan 8.210 nan 0.000 0.439 84 R N 3.191 123.657 120.500 -0.058 0.000 2.481 84 R HA -0.169 4.171 4.340 0.000 0.000 0.291 84 R C 0.003 176.235 176.300 -0.114 0.000 0.934 84 R CA 0.848 56.914 56.100 -0.057 0.000 1.116 84 R CB -0.072 30.224 30.300 -0.007 0.000 0.895 84 R HN 0.302 nan 8.270 nan 0.000 0.410 85 D N 1.139 121.486 120.400 -0.088 0.000 3.059 85 D HA -0.166 4.474 4.640 0.000 0.000 0.220 85 D C -0.511 175.700 176.300 -0.149 0.000 1.169 85 D CA 1.675 55.616 54.000 -0.097 0.000 0.902 85 D CB -1.193 39.563 40.800 -0.073 0.000 1.116 85 D HN 0.645 nan 8.370 nan 0.000 0.417 86 S N -0.901 114.691 115.700 -0.180 0.000 2.474 86 S HA 0.367 4.837 4.470 0.000 0.000 0.276 86 S C 1.429 175.961 174.600 -0.113 0.000 1.227 86 S CA -0.200 57.873 58.200 -0.210 0.000 1.050 86 S CB 1.813 64.868 63.200 -0.243 0.000 0.939 86 S HN 0.055 nan 8.310 nan 0.000 0.490 87 T N 2.782 117.289 114.554 -0.078 0.000 2.867 87 T HA 0.049 4.399 4.350 0.000 0.000 0.268 87 T C 0.522 175.221 174.700 -0.001 0.000 1.057 87 T CA 0.895 62.988 62.100 -0.011 0.000 1.136 87 T CB -0.164 68.742 68.868 0.064 0.000 0.874 87 T HN 0.598 nan 8.240 nan 0.000 0.466 88 V N -0.109 119.785 119.914 -0.034 0.000 3.012 88 V HA 0.766 4.886 4.120 0.000 0.000 0.307 88 V C -1.220 174.799 176.094 -0.125 0.000 1.166 88 V CA -1.383 60.877 62.300 -0.068 0.000 0.974 88 V CB 2.072 33.855 31.823 -0.066 0.000 1.040 88 V HN 0.284 nan 8.190 nan 0.000 0.428 89 A N 2.651 125.381 122.820 -0.149 0.000 2.374 89 A HA 0.883 5.203 4.320 0.000 0.000 0.305 89 A C -1.265 176.156 177.584 -0.271 0.000 1.053 89 A CA -0.555 51.374 52.037 -0.180 0.000 0.726 89 A CB 1.943 20.890 19.000 -0.090 0.000 1.229 89 A HN 0.810 nan 8.150 nan 0.000 0.431 90 V N 3.506 123.155 119.914 -0.442 0.000 2.305 90 V HA 0.250 4.370 4.120 0.000 0.000 0.275 90 V C -0.175 175.688 176.094 -0.386 0.000 1.020 90 V CA -0.539 61.435 62.300 -0.543 0.000 0.811 90 V CB 1.115 32.279 31.823 -1.099 0.000 1.031 90 V HN 0.652 nan 8.190 nan 0.000 0.439 91 V N 5.808 125.603 119.914 -0.197 0.000 2.508 91 V HA 0.311 4.431 4.120 0.000 0.000 0.281 91 V C 0.135 176.185 176.094 -0.073 0.000 1.041 91 V CA -0.095 62.129 62.300 -0.128 0.000 1.016 91 V CB 1.508 33.327 31.823 -0.007 0.000 0.984 91 V HN 0.582 nan 8.190 nan 0.000 0.478 92 V N 6.808 126.659 119.914 -0.104 0.000 2.487 92 V HA 0.559 4.679 4.120 0.000 0.000 0.298 92 V C -0.762 175.336 176.094 0.007 0.000 1.028 92 V CA -0.724 61.537 62.300 -0.064 0.000 0.860 92 V CB 1.406 33.212 31.823 -0.028 0.000 0.991 92 V HN 0.851 nan 8.190 nan 0.000 0.427 93 Y N 1.036 121.341 120.300 0.008 0.000 2.512 93 Y HA 0.763 5.313 4.550 0.000 0.000 0.348 93 Y C -0.490 175.461 175.900 0.084 0.000 0.990 93 Y CA -1.494 56.643 58.100 0.062 0.000 1.033 93 Y CB 1.247 39.801 38.460 0.157 0.000 1.259 93 Y HN 0.544 nan 8.280 nan 0.000 0.461 94 D N 2.391 122.911 120.400 0.199 0.000 2.362 94 D HA 0.120 4.760 4.640 0.000 0.000 0.242 94 D C 0.737 177.159 176.300 0.202 0.000 1.132 94 D CA -0.006 54.062 54.000 0.113 0.000 0.907 94 D CB 1.212 42.083 40.800 0.117 0.000 1.195 94 D HN 0.823 nan 8.370 nan 0.000 0.429 95 I N -0.699 119.916 120.570 0.075 0.000 4.181 95 I HA 0.120 4.290 4.170 0.000 0.000 0.331 95 I C 1.509 177.644 176.117 0.031 0.000 1.312 95 I CA -0.212 61.129 61.300 0.067 0.000 1.146 95 I CB 0.289 38.278 38.000 -0.018 0.000 1.074 95 I HN 0.208 nan 8.210 nan 0.000 0.402 96 T N 1.103 115.679 114.554 0.036 0.000 3.148 96 T HA 0.127 4.477 4.350 0.000 0.000 0.253 96 T C 0.339 175.067 174.700 0.047 0.000 1.134 96 T CA 0.279 62.395 62.100 0.026 0.000 1.051 96 T CB -0.519 68.361 68.868 0.020 0.000 0.959 96 T HN 0.309 nan 8.240 nan 0.000 0.525 97 N N -0.251 118.499 118.700 0.083 0.000 2.295 97 N HA 0.330 5.070 4.740 0.000 0.000 0.293 97 N C 0.703 176.301 175.510 0.148 0.000 1.040 97 N CA -0.466 52.643 53.050 0.100 0.000 0.840 97 N CB 2.123 40.671 38.487 0.102 0.000 1.468 97 N HN -0.150 nan 8.380 nan 0.000 0.478 98 V N 2.662 122.655 119.914 0.132 0.000 2.379 98 V HA -0.177 3.943 4.120 0.000 0.000 0.245 98 V C 1.820 178.032 176.094 0.197 0.000 1.044 98 V CA 1.950 64.358 62.300 0.180 0.000 1.036 98 V CB -0.751 31.148 31.823 0.128 0.000 0.664 98 V HN 0.793 nan 8.190 nan 0.000 0.453 99 N N 2.261 121.044 118.700 0.138 0.000 2.120 99 N HA -0.207 4.533 4.740 0.000 0.000 0.188 99 N C 1.748 177.345 175.510 0.145 0.000 1.024 99 N CA 1.907 55.026 53.050 0.115 0.000 0.852 99 N CB -1.015 37.526 38.487 0.090 0.000 1.003 99 N HN 0.546 nan 8.380 nan 0.000 0.424 100 S N -0.481 115.330 115.700 0.185 0.000 2.382 100 S HA -0.175 4.295 4.470 0.000 0.000 0.228 100 S C 1.814 176.566 174.600 0.253 0.000 1.027 100 S CA 0.760 59.096 58.200 0.227 0.000 0.991 100 S CB -1.078 62.262 63.200 0.234 0.000 0.823 100 S HN 0.468 nan 8.310 nan 0.000 0.469 101 F N 2.069 122.067 119.950 0.080 0.000 2.367 101 F HA 0.066 4.593 4.527 0.000 0.000 0.298 101 F C 2.545 178.291 175.800 -0.089 0.000 1.094 101 F CA 0.902 58.848 58.000 -0.089 0.000 1.409 101 F CB -0.236 38.728 39.000 -0.060 0.000 1.064 101 F HN 0.177 nan 8.300 nan 0.000 0.528 102 Q N 1.134 120.886 119.800 -0.080 0.000 1.956 102 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 102 Q C 2.025 177.910 176.000 -0.191 0.000 0.998 102 Q CA 2.562 58.269 55.803 -0.160 0.000 0.855 102 Q CB -0.631 28.098 28.738 -0.016 0.000 0.928 102 Q HN 0.574 nan 8.270 nan 0.000 0.418 103 Q N -0.045 119.726 119.800 -0.049 0.000 2.373 103 Q HA 0.002 4.342 4.340 0.000 0.000 0.206 103 Q C 1.193 177.254 176.000 0.101 0.000 0.942 103 Q CA 1.061 56.854 55.803 -0.017 0.000 0.953 103 Q CB -0.362 28.374 28.738 -0.003 0.000 1.022 103 Q HN 0.567 nan 8.270 nan 0.000 0.502 104 T N -0.629 113.942 114.554 0.027 0.000 2.737 104 T HA -0.244 4.106 4.350 0.000 0.000 0.269 104 T C 1.971 176.749 174.700 0.129 0.000 1.040 104 T CA 2.213 64.379 62.100 0.109 0.000 1.142 104 T CB -0.938 67.755 68.868 -0.291 0.000 0.861 104 T HN 0.527 nan 8.240 nan 0.000 0.456 105 T N -0.003 114.527 114.554 -0.041 0.000 2.904 105 T HA 0.054 4.404 4.350 0.000 0.000 0.267 105 T C 1.884 176.584 174.700 -0.001 0.000 1.059 105 T CA 1.104 63.184 62.100 -0.033 0.000 1.137 105 T CB -0.367 68.440 68.868 -0.102 0.000 0.879 105 T HN 0.469 nan 8.240 nan 0.000 0.467 106 K N -0.204 120.169 120.400 -0.046 0.000 2.211 106 K HA -0.097 4.223 4.320 0.000 0.000 0.204 106 K C 1.802 178.319 176.600 -0.138 0.000 1.047 106 K CA 1.196 57.400 56.287 -0.138 0.000 0.935 106 K CB -0.229 32.120 32.500 -0.251 0.000 0.728 106 K HN 0.554 nan 8.250 nan 0.000 0.452 107 W N 0.796 122.082 121.300 -0.023 0.000 2.413 107 W HA -0.004 4.656 4.660 0.000 0.000 0.315 107 W C 1.818 178.333 176.519 -0.007 0.000 1.186 107 W CA 0.596 57.941 57.345 -0.000 0.000 1.326 107 W CB -0.307 29.166 29.460 0.021 0.000 1.153 107 W HN -0.055 nan 8.180 nan 0.000 0.489 108 I N 0.297 121.005 120.570 0.229 0.000 2.248 108 I HA -0.317 3.853 4.170 0.000 0.000 0.248 108 I C 1.681 177.836 176.117 0.063 0.000 1.107 108 I CA 1.614 62.986 61.300 0.118 0.000 1.373 108 I CB -0.747 37.301 38.000 0.079 0.000 1.055 108 I HN -0.047 nan 8.210 nan 0.000 0.418 109 D N 1.087 121.508 120.400 0.035 0.000 2.097 109 D HA -0.180 4.460 4.640 0.000 0.000 0.195 109 D C 1.868 178.167 176.300 -0.002 0.000 0.989 109 D CA 1.275 55.275 54.000 -0.000 0.000 0.827 109 D CB -0.215 40.568 40.800 -0.029 0.000 0.966 109 D HN 0.282 nan 8.370 nan 0.000 0.456 110 D N -0.220 120.179 120.400 -0.003 0.000 2.178 110 D HA -0.090 4.550 4.640 0.000 0.000 0.201 110 D C 2.171 178.485 176.300 0.024 0.000 0.980 110 D CA 0.348 54.344 54.000 -0.006 0.000 0.842 110 D CB 0.005 40.787 40.800 -0.030 0.000 0.948 110 D HN 0.100 nan 8.370 nan 0.000 0.472 111 V N 0.857 120.803 119.914 0.053 0.000 2.237 111 V HA -0.218 3.902 4.120 0.000 0.000 0.245 111 V C 2.485 178.589 176.094 0.015 0.000 1.046 111 V CA 1.547 63.874 62.300 0.044 0.000 1.007 111 V CB -0.387 31.468 31.823 0.053 0.000 0.638 111 V HN 0.046 nan 8.190 nan 0.000 0.445 112 R N -0.445 120.062 120.500 0.012 0.000 2.328 112 R HA -0.099 4.241 4.340 0.000 0.000 0.207 112 R C 1.992 178.289 176.300 -0.004 0.000 1.056 112 R CA 1.408 57.509 56.100 0.001 0.000 1.016 112 R CB -0.212 30.089 30.300 0.001 0.000 0.872 112 R HN 0.581 nan 8.270 nan 0.000 0.471 113 T N -0.586 113.966 114.554 -0.004 0.000 2.976 113 T HA -0.045 4.305 4.350 0.000 0.000 0.257 113 T C 1.322 176.016 174.700 -0.010 0.000 1.051 113 T CA 1.084 63.177 62.100 -0.011 0.000 1.141 113 T CB 0.065 68.923 68.868 -0.017 0.000 0.881 113 T HN 0.250 nan 8.240 nan 0.000 0.461 114 E N 0.823 121.019 120.200 -0.007 0.000 2.075 114 E HA 0.089 4.439 4.350 0.000 0.000 0.190 114 E C 1.117 177.709 176.600 -0.013 0.000 0.969 114 E CA 0.656 57.050 56.400 -0.009 0.000 0.815 114 E CB 0.284 29.982 29.700 -0.004 0.000 0.776 114 E HN -0.002 nan 8.360 nan 0.000 0.457 115 R N -0.131 120.361 120.500 -0.014 0.000 2.553 115 R HA 0.456 4.796 4.340 0.000 0.000 0.263 115 R C 0.640 176.932 176.300 -0.014 0.000 1.066 115 R CA 0.152 56.240 56.100 -0.019 0.000 1.135 115 R CB 0.838 31.123 30.300 -0.025 0.000 1.148 115 R HN 0.274 nan 8.270 nan 0.000 0.558 116 G N -0.414 108.378 108.800 -0.014 0.000 2.679 116 G HA2 -0.010 3.950 3.960 0.000 0.000 0.202 116 G HA3 -0.010 3.950 3.960 0.000 0.000 0.202 116 G C 0.361 175.256 174.900 -0.009 0.000 1.566 116 G CA -0.098 44.995 45.100 -0.011 0.000 1.074 116 G HN 0.508 nan 8.290 nan 0.000 0.564 117 S N 0.300 115.996 115.700 -0.007 0.000 2.523 117 S HA 0.048 4.518 4.470 0.000 0.000 0.217 117 S C 1.646 176.244 174.600 -0.003 0.000 0.996 117 S CA 0.594 58.791 58.200 -0.005 0.000 0.921 117 S CB 0.189 63.387 63.200 -0.003 0.000 0.829 117 S HN 0.736 nan 8.310 nan 0.000 0.495 118 D N 1.396 121.794 120.400 -0.004 0.000 2.317 118 D HA -0.019 4.621 4.640 0.000 0.000 0.211 118 D C 0.791 177.091 176.300 -0.001 0.000 0.966 118 D CA 0.170 54.170 54.000 -0.001 0.000 0.876 118 D CB -0.387 40.413 40.800 -0.000 0.000 0.927 118 D HN 0.230 nan 8.370 nan 0.000 0.519 119 V N 2.430 122.340 119.914 -0.008 0.000 2.450 119 V HA 0.013 4.133 4.120 0.000 0.000 0.281 119 V C 0.116 176.201 176.094 -0.015 0.000 1.019 119 V CA -0.525 61.767 62.300 -0.014 0.000 1.062 119 V CB -0.080 31.729 31.823 -0.023 0.000 0.979 119 V HN -0.004 nan 8.190 nan 0.000 0.477 120 I N 8.775 129.335 120.570 -0.016 0.000 2.494 120 I HA 0.217 4.387 4.170 0.000 0.000 0.289 120 I C 0.391 176.479 176.117 -0.049 0.000 1.106 120 I CA 0.616 61.901 61.300 -0.025 0.000 1.369 120 I CB -0.264 37.721 38.000 -0.025 0.000 1.410 120 I HN 0.464 nan 8.210 nan 0.000 0.523 121 I N 7.143 127.690 120.570 -0.039 0.000 2.525 121 I HA 0.539 4.709 4.170 0.000 0.000 0.301 121 I C 0.004 176.095 176.117 -0.044 0.000 0.992 121 I CA -0.624 60.647 61.300 -0.047 0.000 1.162 121 I CB 2.108 40.098 38.000 -0.017 0.000 1.332 121 I HN 0.499 nan 8.210 nan 0.000 0.458 122 M N 6.042 125.601 119.600 -0.069 0.000 2.238 122 M HA 0.404 4.884 4.480 0.000 0.000 0.278 122 M C -1.969 174.318 176.300 -0.022 0.000 1.040 122 M CA -0.773 54.498 55.300 -0.048 0.000 0.969 122 M CB 2.007 34.539 32.600 -0.113 0.000 1.694 122 M HN 0.475 nan 8.290 nan 0.000 0.472 123 L N 5.487 126.770 121.223 0.100 0.000 2.397 123 L HA 0.689 5.029 4.340 0.000 0.000 0.271 123 L C -1.322 175.608 176.870 0.100 0.000 1.148 123 L CA 0.123 55.091 54.840 0.213 0.000 0.825 123 L CB 1.455 43.777 42.059 0.440 0.000 1.117 123 L HN 0.575 nan 8.230 nan 0.000 0.456 124 V N 3.494 123.438 119.914 0.050 0.000 2.668 124 V HA 0.559 4.679 4.120 0.000 0.000 0.304 124 V C 0.118 175.909 176.094 -0.506 0.000 1.071 124 V CA -0.473 61.699 62.300 -0.214 0.000 0.894 124 V CB 1.676 33.378 31.823 -0.202 0.000 1.008 124 V HN 0.870 nan 8.190 nan 0.000 0.425 125 G N 2.509 110.922 108.800 -0.644 0.000 2.547 125 G HA2 0.447 4.407 3.960 0.000 0.000 0.327 125 G HA3 0.447 4.407 3.960 0.000 0.000 0.327 125 G C -0.430 174.181 174.900 -0.483 0.000 1.118 125 G CA -0.330 44.180 45.100 -0.983 0.000 1.022 125 G HN 0.615 nan 8.290 nan 0.000 0.464 126 N N 1.231 119.698 118.700 -0.388 0.000 2.364 126 N HA 0.279 5.019 4.740 0.000 0.000 0.264 126 N C 0.630 176.060 175.510 -0.134 0.000 1.263 126 N CA -0.368 52.571 53.050 -0.186 0.000 0.959 126 N CB 0.379 38.810 38.487 -0.094 0.000 1.204 126 N HN 0.454 nan 8.380 nan 0.000 0.550 127 K N -1.327 119.024 120.400 -0.082 0.000 3.181 127 K HA -0.139 4.181 4.320 0.000 0.000 0.269 127 K C -0.215 176.322 176.600 -0.105 0.000 1.097 127 K CA 0.870 57.117 56.287 -0.066 0.000 0.783 127 K CB -2.310 30.177 32.500 -0.022 0.000 1.267 127 K HN 0.813 nan 8.250 nan 0.000 0.484 128 T N -2.925 111.536 114.554 -0.155 0.000 3.144 128 T HA -0.019 4.331 4.350 0.000 0.000 0.249 128 T C 1.246 175.823 174.700 -0.205 0.000 1.089 128 T CA 0.469 62.444 62.100 -0.208 0.000 0.989 128 T CB 0.050 68.716 68.868 -0.337 0.000 0.992 128 T HN 0.374 nan 8.240 nan 0.000 0.540 129 D N 1.744 122.051 120.400 -0.156 0.000 2.103 129 D HA -0.031 4.609 4.640 0.000 0.000 0.199 129 D C 0.673 176.912 176.300 -0.101 0.000 0.978 129 D CA 0.388 54.307 54.000 -0.135 0.000 0.829 129 D CB -0.110 40.597 40.800 -0.154 0.000 0.981 129 D HN 0.406 nan 8.370 nan 0.000 0.464 130 L N 0.399 121.573 121.223 -0.082 0.000 2.317 130 L HA 0.495 4.835 4.340 0.000 0.000 0.281 130 L C 0.859 177.698 176.870 -0.052 0.000 1.024 130 L CA -0.712 54.096 54.840 -0.055 0.000 0.810 130 L CB 2.104 44.144 42.059 -0.033 0.000 1.240 130 L HN -0.051 nan 8.230 nan 0.000 0.427 131 A N 0.848 123.642 122.820 -0.044 0.000 2.308 131 A HA 0.092 4.412 4.320 0.000 0.000 0.217 131 A C 0.330 177.899 177.584 -0.026 0.000 1.216 131 A CA -0.169 51.844 52.037 -0.040 0.000 0.864 131 A CB -0.228 18.748 19.000 -0.039 0.000 0.902 131 A HN 0.692 nan 8.150 nan 0.000 0.499 132 D N 1.548 121.937 120.400 -0.019 0.000 2.363 132 D HA 0.179 4.819 4.640 0.000 0.000 0.263 132 D C -0.045 176.252 176.300 -0.005 0.000 1.258 132 D CA 0.474 54.469 54.000 -0.009 0.000 0.907 132 D CB 0.286 41.084 40.800 -0.004 0.000 1.107 132 D HN 0.301 nan 8.370 nan 0.000 0.495 133 K N 0.900 121.297 120.400 -0.004 0.000 3.291 133 K HA -0.227 4.093 4.320 0.000 0.000 0.290 133 K C 0.381 176.980 176.600 -0.002 0.000 1.235 133 K CA 0.289 56.576 56.287 0.000 0.000 0.848 133 K CB -0.883 31.621 32.500 0.007 0.000 1.295 133 K HN 0.409 nan 8.250 nan 0.000 0.497 134 R N 1.745 122.237 120.500 -0.013 0.000 2.288 134 R HA 0.049 4.389 4.340 0.000 0.000 0.330 134 R C 0.640 176.926 176.300 -0.024 0.000 1.069 134 R CA 0.219 56.306 56.100 -0.022 0.000 0.941 134 R CB 0.426 30.704 30.300 -0.036 0.000 0.998 134 R HN 0.243 nan 8.270 nan 0.000 0.452 135 Q N 2.395 122.182 119.800 -0.023 0.000 2.352 135 Q HA 0.133 4.473 4.340 0.000 0.000 0.212 135 Q C -0.220 175.736 176.000 -0.074 0.000 0.888 135 Q CA 0.106 55.892 55.803 -0.027 0.000 0.934 135 Q CB 1.293 30.032 28.738 0.002 0.000 1.093 135 Q HN 0.401 nan 8.270 nan 0.000 0.523 136 V N 1.266 121.106 119.914 -0.124 0.000 2.630 136 V HA 0.356 4.476 4.120 0.000 0.000 0.305 136 V C 0.080 176.073 176.094 -0.168 0.000 1.046 136 V CA -0.652 61.490 62.300 -0.264 0.000 0.934 136 V CB 1.768 33.286 31.823 -0.509 0.000 1.003 136 V HN 0.172 nan 8.190 nan 0.000 0.451 137 S N 2.897 118.500 115.700 -0.162 0.000 2.664 137 S HA 0.611 5.081 4.470 0.000 0.000 0.304 137 S C 0.783 175.366 174.600 -0.028 0.000 1.099 137 S CA -0.808 57.348 58.200 -0.073 0.000 1.003 137 S CB 1.459 64.629 63.200 -0.050 0.000 1.092 137 S HN 0.470 nan 8.310 nan 0.000 0.525 138 I N 0.841 121.432 120.570 0.035 0.000 2.361 138 I HA -0.147 4.023 4.170 0.000 0.000 0.251 138 I C 2.356 178.512 176.117 0.065 0.000 1.133 138 I CA 1.145 62.529 61.300 0.139 0.000 1.413 138 I CB -0.403 37.682 38.000 0.141 0.000 1.073 138 I HN 0.654 nan 8.210 nan 0.000 0.424 139 E N 1.156 121.360 120.200 0.007 0.000 2.047 139 E HA -0.209 4.141 4.350 0.000 0.000 0.191 139 E C 2.034 178.600 176.600 -0.056 0.000 0.987 139 E CA 1.233 57.617 56.400 -0.027 0.000 0.799 139 E CB -0.300 29.391 29.700 -0.014 0.000 0.752 139 E HN 0.585 nan 8.360 nan 0.000 0.449 140 E N 0.059 120.233 120.200 -0.044 0.000 2.160 140 E HA -0.127 4.223 4.350 0.000 0.000 0.195 140 E C 2.063 178.693 176.600 0.050 0.000 0.991 140 E CA 0.997 57.396 56.400 -0.001 0.000 0.810 140 E CB -0.169 29.500 29.700 -0.052 0.000 0.742 140 E HN 0.293 nan 8.360 nan 0.000 0.466 141 G N 0.895 109.670 108.800 -0.042 0.000 2.426 141 G HA2 -0.238 3.722 3.960 0.000 0.000 0.214 141 G HA3 -0.238 3.722 3.960 0.000 0.000 0.214 141 G C 1.478 175.971 174.900 -0.677 0.000 1.156 141 G CA 0.364 45.412 45.100 -0.087 0.000 0.802 141 G HN 0.112 nan 8.290 nan 0.000 0.534 142 E N 0.822 120.568 120.200 -0.756 0.000 2.110 142 E HA -0.063 4.287 4.350 0.000 0.000 0.193 142 E C 2.557 178.958 176.600 -0.331 0.000 0.988 142 E CA 0.921 56.903 56.400 -0.697 0.000 0.804 142 E CB -0.134 29.380 29.700 -0.310 0.000 0.745 142 E HN 0.407 nan 8.360 nan 0.000 0.458 143 R N 0.024 120.407 120.500 -0.195 0.000 2.066 143 R HA -0.104 4.236 4.340 0.000 0.000 0.232 143 R C 2.351 178.597 176.300 -0.091 0.000 1.131 143 R CA 1.928 57.966 56.100 -0.103 0.000 0.955 143 R CB -0.306 29.962 30.300 -0.052 0.000 0.851 143 R HN 0.214 nan 8.270 nan 0.000 0.432 144 K N -0.157 120.190 120.400 -0.089 0.000 2.432 144 K HA 0.143 4.463 4.320 0.000 0.000 0.196 144 K C 1.675 178.233 176.600 -0.070 0.000 1.038 144 K CA 1.115 57.358 56.287 -0.073 0.000 0.986 144 K CB 0.245 32.696 32.500 -0.082 0.000 0.782 144 K HN 0.044 nan 8.250 nan 0.000 0.485 145 A N 1.375 124.125 122.820 -0.116 0.000 2.123 145 A HA 0.038 4.358 4.320 0.000 0.000 0.214 145 A C 2.218 179.781 177.584 -0.035 0.000 1.152 145 A CA 1.135 53.136 52.037 -0.060 0.000 0.728 145 A CB -0.412 18.508 19.000 -0.134 0.000 0.814 145 A HN 0.416 nan 8.150 nan 0.000 0.464 146 K N 0.319 120.682 120.400 -0.062 0.000 2.284 146 K HA 0.112 4.432 4.320 0.000 0.000 0.198 146 K C 1.618 178.204 176.600 -0.024 0.000 1.048 146 K CA 1.061 57.327 56.287 -0.034 0.000 0.987 146 K CB -0.479 31.995 32.500 -0.043 0.000 0.800 146 K HN 0.683 nan 8.250 nan 0.000 0.486 147 E N -0.146 120.036 120.200 -0.030 0.000 2.047 147 E HA 0.042 4.392 4.350 0.000 0.000 0.191 147 E C 0.281 176.871 176.600 -0.016 0.000 0.987 147 E CA 0.471 56.857 56.400 -0.024 0.000 0.799 147 E CB -0.111 29.570 29.700 -0.031 0.000 0.752 147 E HN 0.428 nan 8.360 nan 0.000 0.449 148 L N 1.418 122.633 121.223 -0.013 0.000 2.360 148 L HA 0.190 4.530 4.340 0.000 0.000 0.271 148 L C 0.286 177.159 176.870 0.005 0.000 1.057 148 L CA -0.730 54.108 54.840 -0.004 0.000 0.803 148 L CB 0.800 42.858 42.059 -0.002 0.000 1.207 148 L HN -0.053 nan 8.230 nan 0.000 0.445 149 N N 2.134 120.837 118.700 0.005 0.000 2.670 149 N HA 0.148 4.888 4.740 0.000 0.000 0.296 149 N C -1.202 174.317 175.510 0.016 0.000 1.216 149 N CA 0.162 53.218 53.050 0.009 0.000 1.123 149 N CB 0.047 38.537 38.487 0.005 0.000 1.459 149 N HN 0.325 nan 8.380 nan 0.000 0.509 150 V N 4.163 124.094 119.914 0.028 0.000 2.733 150 V HA 0.374 4.494 4.120 0.000 0.000 0.306 150 V C -0.332 175.806 176.094 0.074 0.000 1.084 150 V CA -0.971 61.354 62.300 0.043 0.000 0.905 150 V CB 1.570 33.424 31.823 0.052 0.000 1.010 150 V HN 0.317 nan 8.190 nan 0.000 0.424 151 M N 5.197 124.838 119.600 0.067 0.000 2.167 151 M HA 0.371 4.851 4.480 0.000 0.000 0.300 151 M C -0.547 175.873 176.300 0.200 0.000 1.171 151 M CA 0.487 55.843 55.300 0.094 0.000 1.171 151 M CB 0.529 33.148 32.600 0.031 0.000 1.396 151 M HN 0.728 nan 8.290 nan 0.000 0.466 152 F N 1.297 121.256 119.950 0.014 0.000 2.601 152 F HA 0.722 5.249 4.527 0.000 0.000 0.309 152 F C -1.694 174.122 175.800 0.026 0.000 1.089 152 F CA -1.272 56.749 58.000 0.035 0.000 0.940 152 F CB 1.328 40.364 39.000 0.059 0.000 1.273 152 F HN 0.421 nan 8.300 nan 0.000 0.450 153 I N 3.836 123.878 120.570 -0.881 0.000 2.752 153 I HA 0.286 4.456 4.170 0.000 0.000 0.290 153 I C -1.690 174.002 176.117 -0.709 0.000 1.507 153 I CA -0.237 60.694 61.300 -0.614 0.000 1.038 153 I CB 1.952 39.798 38.000 -0.257 0.000 1.390 153 I HN 0.524 nan 8.210 nan 0.000 0.435 154 E N 4.648 124.590 120.200 -0.430 0.000 2.283 154 E HA 0.671 5.021 4.350 0.000 0.000 0.278 154 E C -0.905 175.660 176.600 -0.057 0.000 1.027 154 E CA -0.207 56.029 56.400 -0.273 0.000 0.843 154 E CB 1.512 31.116 29.700 -0.161 0.000 1.062 154 E HN 0.638 nan 8.360 nan 0.000 0.401 155 T N 0.392 114.885 114.554 -0.102 0.000 2.843 155 T HA 0.476 4.826 4.350 0.000 0.000 0.302 155 T C -0.775 173.903 174.700 -0.037 0.000 1.232 155 T CA -0.767 61.349 62.100 0.026 0.000 1.009 155 T CB 1.936 70.802 68.868 -0.005 0.000 1.254 155 T HN 0.289 nan 8.240 nan 0.000 0.504 156 S N -0.756 114.963 115.700 0.033 0.000 2.543 156 S HA 0.650 5.120 4.470 0.000 0.000 0.271 156 S C 0.475 175.071 174.600 -0.007 0.000 1.148 156 S CA -0.036 58.147 58.200 -0.028 0.000 0.914 156 S CB 1.274 64.427 63.200 -0.079 0.000 1.096 156 S HN 0.935 nan 8.310 nan 0.000 0.471 157 A N 4.073 126.872 122.820 -0.035 0.000 1.997 157 A HA 0.243 4.563 4.320 0.000 0.000 0.212 157 A C 1.839 179.200 177.584 -0.372 0.000 1.178 157 A CA 0.704 52.751 52.037 0.017 0.000 0.698 157 A CB -0.358 18.814 19.000 0.285 0.000 0.842 157 A HN 0.796 nan 8.150 nan 0.000 0.458 158 K N -0.175 119.665 120.400 -0.932 0.000 2.097 158 K HA 0.007 4.327 4.320 0.000 0.000 0.205 158 K C 1.863 178.119 176.600 -0.573 0.000 1.050 158 K CA 1.169 56.537 56.287 -1.531 0.000 0.938 158 K CB -0.168 31.656 32.500 -1.126 0.000 0.718 158 K HN 0.367 nan 8.250 nan 0.000 0.442 159 A N -0.270 122.371 122.820 -0.299 0.000 2.095 159 A HA 0.230 4.550 4.320 0.000 0.000 0.212 159 A C 1.269 178.833 177.584 -0.033 0.000 1.162 159 A CA 0.784 52.752 52.037 -0.116 0.000 0.753 159 A CB -0.011 18.959 19.000 -0.050 0.000 0.840 159 A HN 0.468 nan 8.150 nan 0.000 0.468 160 G N -1.563 107.227 108.800 -0.017 0.000 2.198 160 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 160 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 160 G C 0.016 174.962 174.900 0.076 0.000 1.042 160 G CA 0.199 45.324 45.100 0.042 0.000 0.791 160 G HN 0.911 nan 8.290 nan 0.000 0.502 161 Y N 1.371 121.649 120.300 -0.036 0.000 2.828 161 Y HA 0.232 4.782 4.550 0.000 0.000 0.364 161 Y C 1.011 176.905 175.900 -0.011 0.000 1.277 161 Y CA 0.338 58.420 58.100 -0.031 0.000 1.713 161 Y CB -0.472 37.957 38.460 -0.051 0.000 1.278 161 Y HN 0.400 nan 8.280 nan 0.000 0.502 162 N N 2.928 121.486 118.700 -0.237 0.000 2.689 162 N HA -0.223 4.517 4.740 0.000 0.000 0.263 162 N C 0.566 176.078 175.510 0.004 0.000 0.987 162 N CA 0.966 53.915 53.050 -0.168 0.000 0.782 162 N CB -0.931 37.360 38.487 -0.327 0.000 0.903 162 N HN 0.503 nan 8.380 nan 0.000 0.547 163 V N -0.275 119.695 119.914 0.094 0.000 2.667 163 V HA -0.205 3.915 4.120 0.000 0.000 0.252 163 V C 2.008 178.300 176.094 0.330 0.000 1.065 163 V CA 1.504 63.930 62.300 0.210 0.000 1.083 163 V CB -0.139 31.830 31.823 0.243 0.000 0.692 163 V HN 0.495 nan 8.190 nan 0.000 0.468 164 K N -0.036 120.509 120.400 0.242 0.000 2.148 164 K HA -0.207 4.113 4.320 0.000 0.000 0.204 164 K C 2.261 178.991 176.600 0.217 0.000 1.050 164 K CA 1.293 57.745 56.287 0.275 0.000 0.942 164 K CB -0.135 32.460 32.500 0.158 0.000 0.724 164 K HN 0.484 nan 8.250 nan 0.000 0.446 165 Q N 1.324 121.187 119.800 0.105 0.000 2.084 165 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 165 Q C 2.154 178.170 176.000 0.027 0.000 0.978 165 Q CA 1.072 56.899 55.803 0.040 0.000 0.844 165 Q CB -0.066 28.659 28.738 -0.022 0.000 0.898 165 Q HN 0.345 nan 8.270 nan 0.000 0.426 166 L N -0.186 121.053 121.223 0.026 0.000 2.043 166 L HA -0.223 4.117 4.340 0.000 0.000 0.212 166 L C 1.741 178.483 176.870 -0.214 0.000 1.075 166 L CA 1.437 56.209 54.840 -0.112 0.000 0.752 166 L CB -0.151 41.827 42.059 -0.135 0.000 0.891 166 L HN 0.265 nan 8.230 nan 0.000 0.432 167 F N -0.450 119.424 119.950 -0.126 0.000 2.147 167 F HA -0.021 4.506 4.527 0.000 0.000 0.291 167 F C 2.634 178.373 175.800 -0.102 0.000 1.093 167 F CA 0.847 58.740 58.000 -0.178 0.000 1.263 167 F CB -0.537 38.260 39.000 -0.337 0.000 1.036 167 F HN -0.145 nan 8.300 nan 0.000 0.481 168 R N 0.733 121.325 120.500 0.153 0.000 2.136 168 R HA -0.241 4.099 4.340 0.000 0.000 0.242 168 R C 2.278 178.584 176.300 0.010 0.000 1.131 168 R CA 2.392 58.537 56.100 0.075 0.000 0.937 168 R CB -0.705 29.635 30.300 0.067 0.000 0.863 168 R HN 0.360 nan 8.270 nan 0.000 0.435 169 R N 0.200 120.694 120.500 -0.010 0.000 2.189 169 R HA 0.007 4.347 4.340 0.000 0.000 0.218 169 R C 2.049 178.314 176.300 -0.058 0.000 1.074 169 R CA 1.165 57.246 56.100 -0.031 0.000 0.991 169 R CB -0.435 29.848 30.300 -0.028 0.000 0.883 169 R HN 0.134 nan 8.270 nan 0.000 0.457 170 V N 1.010 120.872 119.914 -0.087 0.000 2.788 170 V HA 0.086 4.206 4.120 0.000 0.000 0.251 170 V C 2.048 178.070 176.094 -0.121 0.000 1.068 170 V CA 1.543 63.772 62.300 -0.118 0.000 1.090 170 V CB 0.224 31.931 31.823 -0.194 0.000 0.710 170 V HN 0.500 nan 8.190 nan 0.000 0.467 171 A N -0.932 121.817 122.820 -0.119 0.000 2.178 171 A HA 0.423 4.743 4.320 0.000 0.000 0.211 171 A C 2.131 179.591 177.584 -0.207 0.000 1.157 171 A CA 1.200 53.122 52.037 -0.191 0.000 0.780 171 A CB -0.271 18.640 19.000 -0.148 0.000 0.828 171 A HN 0.657 nan 8.150 nan 0.000 0.476 172 A N -0.413 122.338 122.820 -0.116 0.000 1.997 172 A HA 0.539 4.859 4.320 0.000 0.000 0.212 172 A C 1.707 179.253 177.584 -0.064 0.000 1.178 172 A CA 0.827 52.813 52.037 -0.086 0.000 0.698 172 A CB -0.458 18.515 19.000 -0.045 0.000 0.842 172 A HN 0.919 nan 8.150 nan 0.000 0.458 173 A N 0.550 123.336 122.820 -0.057 0.000 2.958 173 A HA 0.501 4.821 4.320 0.000 0.000 0.247 173 A C -0.188 177.384 177.584 -0.020 0.000 1.679 173 A CA 0.042 52.060 52.037 -0.032 0.000 1.345 173 A CB -1.495 17.487 19.000 -0.029 0.000 1.013 173 A HN 1.001 nan 8.150 nan 0.000 0.641 174 L N -2.877 118.338 121.223 -0.013 0.000 2.612 174 L HA 0.687 5.027 4.340 0.000 0.000 0.256 174 L C -2.868 174.055 176.870 0.090 0.000 0.949 174 L CA -2.154 52.713 54.840 0.045 0.000 0.867 174 L CB 0.201 42.303 42.059 0.072 0.000 1.417 174 L HN 0.015 nan 8.230 nan 0.000 0.414 175 P HA 0.462 nan 4.420 nan 0.000 0.269 175 P C -0.255 177.182 177.300 0.229 0.000 1.217 175 P CA 0.166 63.343 63.100 0.129 0.000 0.783 175 P CB 0.980 32.735 31.700 0.092 0.000 0.898 176 G N -1.029 107.877 108.800 0.176 0.000 3.243 176 G HA2 0.638 4.598 3.960 0.000 0.000 0.248 176 G HA3 0.638 4.598 3.960 0.000 0.000 0.248 176 G C -0.218 174.765 174.900 0.139 0.000 1.267 176 G CA -0.223 45.020 45.100 0.237 0.000 0.906 176 G HN 0.699 nan 8.290 nan 0.000 0.592 177 M N 0.000 119.677 119.600 0.128 0.000 2.572 177 M HA 0.000 4.480 4.480 0.000 0.000 0.227 177 M CA 0.000 55.344 55.300 0.074 0.000 0.988 177 M CB 0.000 32.645 32.600 0.074 0.000 1.302 177 M HN 0.000 nan 8.290 nan 0.000 0.411