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 3kx9_1_T DATA FIRST_RESID 3 DATA SEQUENCE SISEKMVEAL NRQINAEIYS AYLYLSMASY FDSIGLKGFS NWMRVQWQEE DATA SEQUENCE LMHAMKMFDF VSERGGRVKL YAVEEPPSEW DSPLAAFEHV YEHEVNVTKR DATA SEQUENCE IHELVEMAMQ EKDFATYNFL QWYVAEQVEE EASALDIVEK LRLIGEDKRA DATA SEQUENCE LLFLDKELSL RQF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.551 174.600 -0.081 0.000 1.055 3 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 3 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 4 I N 3.951 124.461 120.570 -0.100 0.000 2.581 4 I HA 0.447 4.618 4.170 0.001 0.000 0.288 4 I C 0.688 176.769 176.117 -0.059 0.000 1.047 4 I CA -0.012 61.239 61.300 -0.081 0.000 1.374 4 I CB 1.070 39.000 38.000 -0.117 0.000 1.423 4 I HN 0.738 nan 8.210 nan 0.000 0.549 5 S N 4.394 120.071 115.700 -0.038 0.000 2.585 5 S HA 0.063 4.534 4.470 0.001 0.000 0.273 5 S C 0.920 175.507 174.600 -0.022 0.000 1.339 5 S CA -0.250 57.932 58.200 -0.029 0.000 1.028 5 S CB 1.557 64.745 63.200 -0.021 0.000 0.906 5 S HN 0.803 nan 8.310 nan 0.000 0.528 6 E N 2.190 122.377 120.200 -0.020 0.000 2.085 6 E HA -0.162 4.189 4.350 0.001 0.000 0.194 6 E C 1.511 178.111 176.600 -0.000 0.000 0.994 6 E CA 1.825 58.216 56.400 -0.014 0.000 0.801 6 E CB -0.313 29.380 29.700 -0.012 0.000 0.743 6 E HN 0.759 nan 8.360 nan 0.000 0.453 7 K N -0.325 120.077 120.400 0.003 0.000 2.063 7 K HA -0.117 4.204 4.320 0.001 0.000 0.208 7 K C 1.979 178.592 176.600 0.022 0.000 1.048 7 K CA 1.682 57.977 56.287 0.012 0.000 0.928 7 K CB -0.409 32.096 32.500 0.010 0.000 0.713 7 K HN 0.199 nan 8.250 nan 0.000 0.442 8 M N 0.258 119.871 119.600 0.022 0.000 2.132 8 M HA -0.062 4.419 4.480 0.001 0.000 0.263 8 M C 1.717 178.040 176.300 0.039 0.000 1.065 8 M CA 1.299 56.623 55.300 0.040 0.000 1.122 8 M CB -0.164 32.466 32.600 0.050 0.000 1.365 8 M HN -0.052 nan 8.290 nan 0.000 0.411 9 V N 0.469 120.391 119.914 0.013 0.000 2.282 9 V HA -0.338 3.783 4.120 0.001 0.000 0.249 9 V C 2.167 178.279 176.094 0.030 0.000 1.057 9 V CA 2.367 64.666 62.300 -0.001 0.000 1.032 9 V CB -0.982 30.821 31.823 -0.033 0.000 0.645 9 V HN 0.531 nan 8.190 nan 0.000 0.447 10 E N 0.114 120.341 120.200 0.045 0.000 2.051 10 E HA -0.191 4.159 4.350 0.001 0.000 0.192 10 E C 2.332 178.985 176.600 0.089 0.000 0.991 10 E CA 1.371 57.821 56.400 0.083 0.000 0.799 10 E CB -0.411 29.326 29.700 0.062 0.000 0.748 10 E HN 0.610 nan 8.360 nan 0.000 0.449 11 A N 1.013 123.869 122.820 0.060 0.000 1.902 11 A HA -0.156 4.165 4.320 0.001 0.000 0.217 11 A C 2.187 179.811 177.584 0.068 0.000 1.181 11 A CA 1.066 53.137 52.037 0.056 0.000 0.623 11 A CB -0.597 18.431 19.000 0.047 0.000 0.818 11 A HN 0.130 nan 8.150 nan 0.000 0.443 12 L N -0.371 120.895 121.223 0.070 0.000 2.056 12 L HA -0.189 4.152 4.340 0.001 0.000 0.207 12 L C 2.282 179.201 176.870 0.082 0.000 1.078 12 L CA 1.183 56.066 54.840 0.072 0.000 0.749 12 L CB -0.727 41.385 42.059 0.087 0.000 0.901 12 L HN 0.357 nan 8.230 nan 0.000 0.433 13 N N 0.438 119.193 118.700 0.092 0.000 2.104 13 N HA -0.182 4.559 4.740 0.001 0.000 0.190 13 N C 1.904 177.563 175.510 0.248 0.000 1.024 13 N CA 1.270 54.400 53.050 0.133 0.000 0.853 13 N CB -0.279 38.280 38.487 0.121 0.000 1.008 13 N HN 0.299 nan 8.380 nan 0.000 0.424 14 R N 0.329 120.965 120.500 0.227 0.000 2.096 14 R HA -0.114 4.227 4.340 0.001 0.000 0.235 14 R C 2.138 178.513 176.300 0.125 0.000 1.127 14 R CA 1.130 57.327 56.100 0.162 0.000 0.968 14 R CB -0.160 30.169 30.300 0.049 0.000 0.861 14 R HN 0.196 nan 8.270 nan 0.000 0.440 15 Q N 1.112 120.968 119.800 0.094 0.000 2.079 15 Q HA -0.086 4.255 4.340 0.001 0.000 0.200 15 Q C 1.812 177.873 176.000 0.102 0.000 0.974 15 Q CA 1.490 57.336 55.803 0.071 0.000 0.840 15 Q CB -0.167 28.578 28.738 0.011 0.000 0.898 15 Q HN 0.332 nan 8.270 nan 0.000 0.430 16 I N 0.518 121.160 120.570 0.119 0.000 2.194 16 I HA -0.323 3.848 4.170 0.001 0.000 0.246 16 I C 2.118 178.334 176.117 0.165 0.000 1.093 16 I CA 1.548 62.938 61.300 0.150 0.000 1.355 16 I CB -0.371 37.726 38.000 0.162 0.000 1.046 16 I HN 0.360 nan 8.210 nan 0.000 0.413 17 N N 0.766 119.576 118.700 0.183 0.000 2.120 17 N HA -0.165 4.576 4.740 0.001 0.000 0.188 17 N C 1.858 177.491 175.510 0.205 0.000 1.024 17 N CA 1.516 54.685 53.050 0.198 0.000 0.852 17 N CB -0.096 38.541 38.487 0.251 0.000 1.003 17 N HN 0.324 nan 8.380 nan 0.000 0.424 18 A N 0.834 123.765 122.820 0.184 0.000 1.908 18 A HA -0.167 4.154 4.320 0.001 0.000 0.218 18 A C 2.022 179.765 177.584 0.265 0.000 1.181 18 A CA 1.497 53.664 52.037 0.217 0.000 0.627 18 A CB -0.602 18.488 19.000 0.150 0.000 0.818 18 A HN 0.400 nan 8.150 nan 0.000 0.445 19 E N -0.141 120.188 120.200 0.214 0.000 2.077 19 E HA -0.151 4.200 4.350 0.001 0.000 0.193 19 E C 2.030 178.738 176.600 0.179 0.000 0.989 19 E CA 1.230 57.763 56.400 0.221 0.000 0.800 19 E CB -0.388 29.449 29.700 0.229 0.000 0.746 19 E HN 0.748 nan 8.360 nan 0.000 0.452 20 I N 0.406 121.071 120.570 0.158 0.000 2.252 20 I HA -0.282 3.889 4.170 0.001 0.000 0.245 20 I C 2.549 178.766 176.117 0.166 0.000 1.102 20 I CA 1.045 62.410 61.300 0.108 0.000 1.385 20 I CB -0.375 37.669 38.000 0.074 0.000 1.064 20 I HN 0.050 nan 8.210 nan 0.000 0.414 21 Y N 1.704 122.076 120.300 0.120 0.000 2.165 21 Y HA -0.302 4.249 4.550 0.001 0.000 0.286 21 Y C 2.770 178.720 175.900 0.083 0.000 1.155 21 Y CA 1.794 59.983 58.100 0.149 0.000 1.164 21 Y CB -0.363 38.183 38.460 0.143 0.000 0.978 21 Y HN 0.045 nan 8.280 nan 0.000 0.513 22 S N 0.405 116.130 115.700 0.043 0.000 2.359 22 S HA -0.304 4.167 4.470 0.001 0.000 0.223 22 S C 2.302 176.597 174.600 -0.508 0.000 1.039 22 S CA 1.425 59.490 58.200 -0.224 0.000 1.042 22 S CB -1.024 62.289 63.200 0.189 0.000 0.915 22 S HN 0.679 nan 8.310 nan 0.000 0.439 23 A N 0.375 123.147 122.820 -0.080 0.000 1.917 23 A HA -0.174 4.147 4.320 0.001 0.000 0.219 23 A C 2.016 179.822 177.584 0.369 0.000 1.182 23 A CA 1.796 53.934 52.037 0.168 0.000 0.633 23 A CB -0.954 18.091 19.000 0.074 0.000 0.819 23 A HN 0.556 nan 8.150 nan 0.000 0.448 24 Y N -0.313 120.013 120.300 0.043 0.000 2.242 24 Y HA -0.097 4.453 4.550 0.001 0.000 0.291 24 Y C 2.084 177.822 175.900 -0.270 0.000 1.137 24 Y CA 1.155 59.241 58.100 -0.024 0.000 1.181 24 Y CB -0.502 37.929 38.460 -0.048 0.000 0.989 24 Y HN 0.280 nan 8.280 nan 0.000 0.527 25 L N -0.691 120.207 121.223 -0.543 0.000 2.042 25 L HA -0.261 4.080 4.340 0.001 0.000 0.210 25 L C 1.878 178.603 176.870 -0.241 0.000 1.076 25 L CA 1.974 56.472 54.840 -0.570 0.000 0.749 25 L CB -1.183 40.335 42.059 -0.902 0.000 0.893 25 L HN 0.171 nan 8.230 nan 0.000 0.432 26 Y N -1.311 118.948 120.300 -0.068 0.000 2.314 26 Y HA -0.094 4.457 4.550 0.002 0.000 0.293 26 Y C 2.310 178.198 175.900 -0.020 0.000 1.129 26 Y CA 0.688 58.788 58.100 0.001 0.000 1.201 26 Y CB -1.009 37.513 38.460 0.104 0.000 0.999 26 Y HN 0.192 nan 8.280 nan 0.000 0.541 27 L N -0.680 120.558 121.223 0.024 0.000 2.046 27 L HA -0.183 4.158 4.340 0.001 0.000 0.208 27 L C 2.614 179.382 176.870 -0.171 0.000 1.077 27 L CA 1.876 56.567 54.840 -0.249 0.000 0.747 27 L CB -1.037 40.614 42.059 -0.679 0.000 0.896 27 L HN 0.180 nan 8.230 nan 0.000 0.432 28 S N -1.180 114.421 115.700 -0.165 0.000 2.368 28 S HA -0.220 4.250 4.470 0.001 0.000 0.225 28 S C 2.037 176.723 174.600 0.144 0.000 1.030 28 S CA 1.676 59.847 58.200 -0.049 0.000 0.999 28 S CB -0.211 62.965 63.200 -0.039 0.000 0.844 28 S HN 0.485 nan 8.310 nan 0.000 0.459 29 M N 0.778 120.425 119.600 0.078 0.000 2.159 29 M HA -0.084 4.397 4.480 0.001 0.000 0.263 29 M C 2.404 178.804 176.300 0.168 0.000 1.063 29 M CA 1.381 56.627 55.300 -0.090 0.000 1.110 29 M CB -0.525 31.906 32.600 -0.281 0.000 1.374 29 M HN 0.491 nan 8.290 nan 0.000 0.411 30 A N -0.479 122.453 122.820 0.187 0.000 1.933 30 A HA -0.191 4.130 4.320 0.001 0.000 0.218 30 A C 2.255 179.939 177.584 0.167 0.000 1.175 30 A CA 2.247 54.418 52.037 0.223 0.000 0.628 30 A CB -0.870 18.189 19.000 0.098 0.000 0.814 30 A HN 0.492 nan 8.150 nan 0.000 0.444 31 S N -1.782 113.975 115.700 0.094 0.000 2.368 31 S HA -0.207 4.263 4.470 0.001 0.000 0.224 31 S C 1.931 176.591 174.600 0.099 0.000 1.029 31 S CA 1.582 59.821 58.200 0.065 0.000 0.988 31 S CB -0.607 62.605 63.200 0.019 0.000 0.838 31 S HN 0.696 nan 8.310 nan 0.000 0.462 32 Y N 1.123 121.432 120.300 0.015 0.000 2.128 32 Y HA -0.133 4.417 4.550 0.001 0.000 0.284 32 Y C 1.719 177.551 175.900 -0.114 0.000 1.154 32 Y CA 2.036 60.106 58.100 -0.050 0.000 1.149 32 Y CB -0.855 37.602 38.460 -0.005 0.000 0.976 32 Y HN 0.368 nan 8.280 nan 0.000 0.505 33 F N 0.602 120.505 119.950 -0.078 0.000 2.171 33 F HA -0.213 4.315 4.527 0.002 0.000 0.300 33 F C 2.251 177.966 175.800 -0.141 0.000 1.090 33 F CA 1.330 59.214 58.000 -0.195 0.000 1.293 33 F CB -0.327 38.703 39.000 0.050 0.000 1.013 33 F HN 0.089 nan 8.300 nan 0.000 0.486 34 D N -0.151 120.311 120.400 0.105 0.000 2.123 34 D HA -0.169 4.471 4.640 0.001 0.000 0.196 34 D C 2.373 178.662 176.300 -0.018 0.000 0.992 34 D CA 1.822 55.853 54.000 0.051 0.000 0.833 34 D CB -0.524 40.303 40.800 0.044 0.000 0.954 34 D HN 0.277 nan 8.370 nan 0.000 0.455 35 S N 0.412 116.066 115.700 -0.076 0.000 2.515 35 S HA -0.092 4.379 4.470 0.001 0.000 0.231 35 S C 1.783 176.306 174.600 -0.128 0.000 0.987 35 S CA 0.310 58.455 58.200 -0.092 0.000 0.936 35 S CB -0.571 62.578 63.200 -0.086 0.000 0.766 35 S HN 0.502 nan 8.310 nan 0.000 0.528 36 I N -3.426 117.033 120.570 -0.184 0.000 3.927 36 I HA 0.637 4.807 4.170 0.001 0.000 0.332 36 I C 1.154 177.228 176.117 -0.070 0.000 1.485 36 I CA -0.137 61.069 61.300 -0.157 0.000 1.131 36 I CB -0.176 37.663 38.000 -0.268 0.000 1.092 36 I HN 0.256 nan 8.210 nan 0.000 0.410 37 G N 2.274 111.056 108.800 -0.031 0.000 2.148 37 G HA2 -0.255 3.706 3.960 0.001 0.000 0.254 37 G HA3 -0.255 3.706 3.960 0.001 0.000 0.254 37 G C 0.096 175.021 174.900 0.041 0.000 0.981 37 G CA 0.205 45.309 45.100 0.006 0.000 0.670 37 G HN 0.445 nan 8.290 nan 0.000 0.528 38 L N 0.014 121.278 121.223 0.068 0.000 2.512 38 L HA 0.382 4.723 4.340 0.001 0.000 0.247 38 L C 1.596 178.573 176.870 0.179 0.000 1.204 38 L CA -0.686 54.237 54.840 0.140 0.000 1.153 38 L CB 0.811 42.932 42.059 0.104 0.000 1.415 38 L HN -0.060 nan 8.230 nan 0.000 0.406 39 K N 1.304 121.777 120.400 0.123 0.000 2.217 39 K HA -0.007 4.314 4.320 0.001 0.000 0.202 39 K C 1.982 178.638 176.600 0.094 0.000 1.051 39 K CA 0.892 57.241 56.287 0.103 0.000 0.952 39 K CB -0.117 32.422 32.500 0.065 0.000 0.736 39 K HN 0.558 nan 8.250 nan 0.000 0.453 40 G N -0.306 108.542 108.800 0.080 0.000 2.421 40 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 40 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 40 G C 1.317 176.206 174.900 -0.019 0.000 1.171 40 G CA 0.522 45.626 45.100 0.008 0.000 0.775 40 G HN 0.196 nan 8.290 nan 0.000 0.543 41 F N 1.241 121.092 119.950 -0.166 0.000 2.126 41 F HA -0.077 4.451 4.527 0.001 0.000 0.299 41 F C 3.143 178.831 175.800 -0.186 0.000 1.096 41 F CA 1.513 59.279 58.000 -0.391 0.000 1.255 41 F CB -0.483 37.844 39.000 -1.122 0.000 0.997 41 F HN 0.197 nan 8.300 nan 0.000 0.479 42 S N 0.020 115.824 115.700 0.172 0.000 2.370 42 S HA -0.290 4.181 4.470 0.001 0.000 0.226 42 S C 2.036 176.747 174.600 0.186 0.000 1.033 42 S CA 1.832 60.180 58.200 0.247 0.000 1.011 42 S CB -0.618 62.710 63.200 0.212 0.000 0.852 42 S HN 0.487 nan 8.310 nan 0.000 0.457 43 N N -0.199 118.584 118.700 0.137 0.000 2.069 43 N HA -0.181 4.560 4.740 0.001 0.000 0.191 43 N C 1.435 177.027 175.510 0.136 0.000 1.031 43 N CA 2.004 55.120 53.050 0.109 0.000 0.852 43 N CB -0.675 37.854 38.487 0.070 0.000 1.018 43 N HN 0.671 nan 8.380 nan 0.000 0.423 44 W N 0.393 121.674 121.300 -0.030 0.000 2.335 44 W HA -0.159 4.501 4.660 0.001 0.000 0.311 44 W C 2.017 178.539 176.519 0.006 0.000 1.213 44 W CA 1.475 58.805 57.345 -0.025 0.000 1.274 44 W CB -0.119 29.308 29.460 -0.054 0.000 1.148 44 W HN 0.091 nan 8.180 nan 0.000 0.498 45 M N 0.212 120.064 119.600 0.420 0.000 2.117 45 M HA -0.150 4.330 4.480 0.001 0.000 0.262 45 M C 1.950 178.344 176.300 0.158 0.000 1.065 45 M CA 1.776 57.255 55.300 0.298 0.000 1.114 45 M CB -1.499 31.303 32.600 0.337 0.000 1.361 45 M HN 0.102 nan 8.290 nan 0.000 0.408 46 R N -0.483 120.095 120.500 0.130 0.000 2.075 46 R HA -0.073 4.268 4.340 0.001 0.000 0.232 46 R C 2.268 178.623 176.300 0.092 0.000 1.126 46 R CA 1.152 57.333 56.100 0.135 0.000 0.963 46 R CB -0.666 29.691 30.300 0.095 0.000 0.858 46 R HN 0.180 nan 8.270 nan 0.000 0.435 47 V N 1.059 120.947 119.914 -0.044 0.000 2.332 47 V HA -0.289 3.831 4.120 0.001 0.000 0.248 47 V C 2.338 178.260 176.094 -0.286 0.000 1.055 47 V CA 1.990 64.186 62.300 -0.172 0.000 1.038 47 V CB -0.515 31.209 31.823 -0.164 0.000 0.651 47 V HN 0.270 nan 8.190 nan 0.000 0.450 48 Q N -0.360 119.256 119.800 -0.307 0.000 2.119 48 Q HA -0.203 4.138 4.340 0.001 0.000 0.201 48 Q C 2.006 178.007 176.000 0.002 0.000 0.972 48 Q CA 2.011 57.632 55.803 -0.303 0.000 0.847 48 Q CB -0.483 27.921 28.738 -0.558 0.000 0.903 48 Q HN 0.826 nan 8.270 nan 0.000 0.433 49 W N 0.747 122.009 121.300 -0.063 0.000 2.358 49 W HA -0.221 4.440 4.660 0.001 0.000 0.303 49 W C 1.134 177.535 176.519 -0.196 0.000 1.208 49 W CA 1.651 58.980 57.345 -0.026 0.000 1.274 49 W CB -0.316 29.149 29.460 0.008 0.000 1.138 49 W HN 0.275 nan 8.180 nan 0.000 0.515 50 Q N 0.541 120.009 119.800 -0.554 0.000 2.079 50 Q HA -0.195 4.146 4.340 0.001 0.000 0.200 50 Q C 2.210 177.672 176.000 -0.898 0.000 0.974 50 Q CA 2.045 57.234 55.803 -1.024 0.000 0.840 50 Q CB -0.405 27.394 28.738 -1.565 0.000 0.898 50 Q HN 0.463 nan 8.270 nan 0.000 0.430 51 E N 0.611 120.415 120.200 -0.660 0.000 2.077 51 E HA -0.182 4.168 4.350 0.001 0.000 0.193 51 E C 1.987 178.229 176.600 -0.597 0.000 0.989 51 E CA 0.791 56.960 56.400 -0.385 0.000 0.800 51 E CB 0.042 29.604 29.700 -0.232 0.000 0.746 51 E HN 0.311 nan 8.360 nan 0.000 0.452 52 E N 0.941 120.909 120.200 -0.387 0.000 2.077 52 E HA -0.168 4.183 4.350 0.001 0.000 0.193 52 E C 2.341 178.843 176.600 -0.163 0.000 0.989 52 E CA 0.767 57.041 56.400 -0.210 0.000 0.800 52 E CB -0.301 29.415 29.700 0.026 0.000 0.746 52 E HN 0.331 nan 8.360 nan 0.000 0.452 53 L N 0.393 121.433 121.223 -0.306 0.000 2.083 53 L HA -0.121 4.220 4.340 0.001 0.000 0.209 53 L C 2.764 179.554 176.870 -0.134 0.000 1.083 53 L CA 1.016 55.684 54.840 -0.286 0.000 0.752 53 L CB -0.441 41.295 42.059 -0.537 0.000 0.899 53 L HN 0.157 nan 8.230 nan 0.000 0.433 54 M N -0.555 118.976 119.600 -0.114 0.000 2.108 54 M HA -0.247 4.234 4.480 0.001 0.000 0.261 54 M C 2.275 178.688 176.300 0.188 0.000 1.066 54 M CA 1.920 57.253 55.300 0.055 0.000 1.107 54 M CB -0.305 32.398 32.600 0.173 0.000 1.356 54 M HN 0.324 nan 8.290 nan 0.000 0.406 55 H N -0.572 118.566 119.070 0.114 0.000 2.353 55 H HA -0.078 4.479 4.556 0.001 0.000 0.300 55 H C 2.186 177.675 175.328 0.268 0.000 1.090 55 H CA 0.862 57.035 56.048 0.210 0.000 1.327 55 H CB -0.121 29.852 29.762 0.352 0.000 1.383 55 H HN 0.567 nan 8.280 nan 0.000 0.508 56 A N 1.498 124.499 122.820 0.302 0.000 1.883 56 A HA -0.206 4.115 4.320 0.001 0.000 0.217 56 A C 2.329 180.047 177.584 0.223 0.000 1.186 56 A CA 1.645 53.818 52.037 0.227 0.000 0.624 56 A CB -0.380 18.693 19.000 0.121 0.000 0.822 56 A HN 0.219 nan 8.150 nan 0.000 0.444 57 M N -0.432 119.247 119.600 0.132 0.000 2.159 57 M HA -0.118 4.363 4.480 0.001 0.000 0.263 57 M C 2.059 178.477 176.300 0.196 0.000 1.063 57 M CA 1.933 57.286 55.300 0.088 0.000 1.110 57 M CB -1.145 31.435 32.600 -0.032 0.000 1.374 57 M HN 0.619 nan 8.290 nan 0.000 0.411 58 K N 0.164 120.682 120.400 0.196 0.000 2.057 58 K HA -0.167 4.153 4.320 0.001 0.000 0.207 58 K C 2.077 178.929 176.600 0.420 0.000 1.049 58 K CA 1.408 57.828 56.287 0.221 0.000 0.931 58 K CB -0.102 32.415 32.500 0.028 0.000 0.714 58 K HN 0.237 nan 8.250 nan 0.000 0.440 59 M N -0.177 119.708 119.600 0.474 0.000 2.200 59 M HA -0.069 4.411 4.480 0.001 0.000 0.265 59 M C 1.844 178.310 176.300 0.276 0.000 1.066 59 M CA 1.214 56.771 55.300 0.428 0.000 1.127 59 M CB -0.128 32.648 32.600 0.295 0.000 1.379 59 M HN 0.241 nan 8.290 nan 0.000 0.420 60 F N 1.434 121.455 119.950 0.118 0.000 2.091 60 F HA -0.342 4.185 4.527 0.001 0.000 0.299 60 F C 1.709 177.526 175.800 0.029 0.000 1.103 60 F CA 2.180 60.212 58.000 0.053 0.000 1.228 60 F CB -0.278 38.743 39.000 0.036 0.000 0.984 60 F HN 0.225 nan 8.300 nan 0.000 0.477 61 D N -0.146 120.479 120.400 0.376 0.000 2.144 61 D HA -0.214 4.427 4.640 0.001 0.000 0.199 61 D C 1.988 178.316 176.300 0.047 0.000 0.984 61 D CA 1.401 55.529 54.000 0.214 0.000 0.834 61 D CB -0.734 40.181 40.800 0.191 0.000 0.955 61 D HN 0.379 nan 8.370 nan 0.000 0.465 62 F N 1.543 121.399 119.950 -0.157 0.000 2.084 62 F HA -0.207 4.321 4.527 0.001 0.000 0.296 62 F C 2.227 177.834 175.800 -0.321 0.000 1.111 62 F CA 1.014 58.773 58.000 -0.401 0.000 1.224 62 F CB -0.395 37.955 39.000 -1.083 0.000 0.991 62 F HN -0.229 nan 8.300 nan 0.000 0.471 63 V N -0.323 119.464 119.914 -0.212 0.000 2.282 63 V HA -0.366 3.755 4.120 0.001 0.000 0.249 63 V C 2.685 178.583 176.094 -0.328 0.000 1.057 63 V CA 2.212 64.342 62.300 -0.284 0.000 1.032 63 V CB -1.356 30.353 31.823 -0.191 0.000 0.645 63 V HN 0.541 nan 8.190 nan 0.000 0.447 64 S N -0.939 114.586 115.700 -0.292 0.000 2.370 64 S HA -0.292 4.179 4.470 0.001 0.000 0.226 64 S C 2.105 176.575 174.600 -0.216 0.000 1.033 64 S CA 2.136 60.191 58.200 -0.242 0.000 1.011 64 S CB -0.324 62.762 63.200 -0.190 0.000 0.852 64 S HN 0.727 nan 8.310 nan 0.000 0.457 65 E N 0.014 120.069 120.200 -0.241 0.000 2.110 65 E HA -0.095 4.256 4.350 0.001 0.000 0.193 65 E C 1.768 178.188 176.600 -0.300 0.000 0.988 65 E CA 0.661 56.922 56.400 -0.233 0.000 0.804 65 E CB 0.034 29.602 29.700 -0.221 0.000 0.745 65 E HN 0.300 nan 8.360 nan 0.000 0.458 66 R N -0.643 119.585 120.500 -0.453 0.000 2.323 66 R HA 0.020 4.361 4.340 0.001 0.000 0.198 66 R C 1.227 177.375 176.300 -0.254 0.000 0.988 66 R CA 0.811 56.665 56.100 -0.410 0.000 1.041 66 R CB 0.071 30.028 30.300 -0.571 0.000 0.926 66 R HN 0.367 nan 8.270 nan 0.000 0.476 67 G N 0.144 108.814 108.800 -0.217 0.000 2.143 67 G HA2 -0.242 3.719 3.960 0.001 0.000 0.249 67 G HA3 -0.242 3.719 3.960 0.001 0.000 0.249 67 G C 0.480 175.290 174.900 -0.149 0.000 0.981 67 G CA 0.128 45.135 45.100 -0.155 0.000 0.665 67 G HN 0.604 nan 8.290 nan 0.000 0.528 68 G N -0.796 107.895 108.800 -0.182 0.000 2.504 68 G HA2 0.616 4.577 3.960 0.001 0.000 0.288 68 G HA3 0.616 4.577 3.960 0.001 0.000 0.288 68 G C -0.125 174.672 174.900 -0.172 0.000 1.182 68 G CA -0.332 44.673 45.100 -0.159 0.000 0.894 68 G HN 0.588 nan 8.290 nan 0.000 0.521 69 R N 0.273 120.682 120.500 -0.152 0.000 2.295 69 R HA 0.429 4.770 4.340 0.001 0.000 0.324 69 R C -0.540 175.634 176.300 -0.209 0.000 0.968 69 R CA -0.527 55.471 56.100 -0.170 0.000 0.837 69 R CB 1.059 31.288 30.300 -0.120 0.000 1.133 69 R HN 0.245 nan 8.270 nan 0.000 0.450 70 V N 5.685 125.407 119.914 -0.319 0.000 2.521 70 V HA 0.182 4.303 4.120 0.001 0.000 0.286 70 V C 0.379 176.315 176.094 -0.262 0.000 1.034 70 V CA 0.085 62.166 62.300 -0.366 0.000 1.045 70 V CB 0.843 32.218 31.823 -0.746 0.000 0.974 70 V HN 0.528 nan 8.190 nan 0.000 0.480 71 K N 5.779 126.023 120.400 -0.261 0.000 2.307 71 K HA 0.503 4.824 4.320 0.001 0.000 0.263 71 K C -0.956 175.315 176.600 -0.548 0.000 0.973 71 K CA -0.504 55.573 56.287 -0.351 0.000 0.846 71 K CB 1.327 33.615 32.500 -0.354 0.000 1.100 71 K HN 0.566 nan 8.250 nan 0.000 0.438 72 L N 5.512 126.498 121.223 -0.395 0.000 2.292 72 L HA 0.377 4.718 4.340 0.001 0.000 0.284 72 L C -0.208 176.430 176.870 -0.387 0.000 1.065 72 L CA -0.841 53.812 54.840 -0.312 0.000 0.806 72 L CB 0.474 42.488 42.059 -0.076 0.000 1.175 72 L HN 0.519 nan 8.230 nan 0.000 0.431 73 Y N 1.002 121.323 120.300 0.036 0.000 2.534 73 Y HA 0.583 5.133 4.550 0.001 0.000 0.329 73 Y C 0.720 176.635 175.900 0.026 0.000 1.154 73 Y CA -1.080 57.035 58.100 0.026 0.000 1.192 73 Y CB 1.283 39.756 38.460 0.022 0.000 1.275 73 Y HN 0.617 nan 8.280 nan 0.000 0.491 74 A N 0.895 123.836 122.820 0.201 0.000 2.531 74 A HA 0.331 4.652 4.320 0.001 0.000 0.236 74 A C -0.554 177.097 177.584 0.113 0.000 1.062 74 A CA -0.331 51.774 52.037 0.115 0.000 0.760 74 A CB -0.328 18.725 19.000 0.090 0.000 0.995 74 A HN 0.503 nan 8.150 nan 0.000 0.501 75 V N 4.563 124.524 119.914 0.079 0.000 2.364 75 V HA 0.172 4.292 4.120 0.001 0.000 0.272 75 V C 0.452 176.658 176.094 0.187 0.000 1.036 75 V CA -0.644 61.722 62.300 0.109 0.000 0.880 75 V CB 0.742 32.539 31.823 -0.043 0.000 0.991 75 V HN 0.981 nan 8.190 nan 0.000 0.460 76 E N 3.314 123.647 120.200 0.223 0.000 2.409 76 E HA 0.115 4.465 4.350 0.001 0.000 0.257 76 E C -0.013 176.828 176.600 0.401 0.000 1.150 76 E CA -0.406 56.106 56.400 0.188 0.000 0.942 76 E CB 1.233 30.910 29.700 -0.038 0.000 0.979 76 E HN 0.761 nan 8.360 nan 0.000 0.447 77 E N 2.135 122.493 120.200 0.263 0.000 2.257 77 E HA 0.137 4.488 4.350 0.001 0.000 0.278 77 E C -2.100 174.637 176.600 0.228 0.000 1.049 77 E CA -1.763 54.777 56.400 0.233 0.000 0.876 77 E CB 0.527 30.292 29.700 0.109 0.000 1.035 77 E HN 0.152 nan 8.360 nan 0.000 0.419 78 P HA 0.379 nan 4.420 nan 0.000 0.283 78 P C -2.639 174.630 177.300 -0.052 0.000 1.271 78 P CA -1.804 61.367 63.100 0.118 0.000 0.841 78 P CB 0.126 31.757 31.700 -0.115 0.000 1.122 79 P HA 0.060 nan 4.420 nan 0.000 0.268 79 P C 0.483 177.470 177.300 -0.523 0.000 1.208 79 P CA 0.130 62.997 63.100 -0.389 0.000 0.777 79 P CB 0.177 31.528 31.700 -0.582 0.000 0.875 80 S N -1.301 114.025 115.700 -0.623 0.000 2.603 80 S HA 0.214 4.684 4.470 0.001 0.000 0.232 80 S C 0.294 174.550 174.600 -0.573 0.000 1.016 80 S CA -0.205 57.725 58.200 -0.449 0.000 0.976 80 S CB 0.149 63.214 63.200 -0.224 0.000 0.921 80 S HN 0.322 nan 8.310 nan 0.000 0.516 81 E N 0.540 120.108 120.200 -1.054 0.000 2.314 81 E HA 0.445 4.796 4.350 0.001 0.000 0.272 81 E C -1.600 174.263 176.600 -1.227 0.000 0.884 81 E CA -0.390 55.542 56.400 -0.781 0.000 0.753 81 E CB 1.658 31.126 29.700 -0.387 0.000 1.213 81 E HN 0.374 nan 8.360 nan 0.000 0.432 82 W N 0.879 121.749 121.300 -0.716 0.000 2.975 82 W HA 0.217 4.878 4.660 0.002 0.000 0.342 82 W C 0.550 176.857 176.519 -0.354 0.000 1.168 82 W CA -0.546 56.440 57.345 -0.598 0.000 1.141 82 W CB 1.215 30.214 29.460 -0.767 0.000 1.445 82 W HN 0.445 nan 8.180 nan 0.000 0.560 83 D N 0.692 121.119 120.400 0.045 0.000 2.178 83 D HA -0.078 4.562 4.640 0.001 0.000 0.202 83 D C 0.947 177.326 176.300 0.132 0.000 0.974 83 D CA 1.615 55.659 54.000 0.072 0.000 0.841 83 D CB 0.431 41.276 40.800 0.076 0.000 0.953 83 D HN 0.234 nan 8.370 nan 0.000 0.478 84 S N -2.662 113.132 115.700 0.158 0.000 2.615 84 S HA 0.317 4.787 4.470 0.001 0.000 0.268 84 S C -2.618 172.113 174.600 0.218 0.000 1.146 84 S CA -1.048 57.272 58.200 0.200 0.000 0.818 84 S CB 1.815 65.092 63.200 0.129 0.000 1.111 84 S HN -0.340 nan 8.310 nan 0.000 0.465 85 P HA -0.082 nan 4.420 nan 0.000 0.216 85 P C 1.777 179.260 177.300 0.305 0.000 1.153 85 P CA 0.874 64.164 63.100 0.317 0.000 0.858 85 P CB -0.059 31.661 31.700 0.032 0.000 0.789 86 L N -0.171 121.167 121.223 0.191 0.000 2.012 86 L HA -0.153 4.188 4.340 0.001 0.000 0.210 86 L C 2.207 179.189 176.870 0.187 0.000 1.073 86 L CA 2.297 57.242 54.840 0.174 0.000 0.748 86 L CB -1.623 40.499 42.059 0.106 0.000 0.891 86 L HN -0.098 nan 8.230 nan 0.000 0.431 87 A N -0.491 122.430 122.820 0.167 0.000 1.902 87 A HA -0.084 4.237 4.320 0.001 0.000 0.217 87 A C 2.471 180.163 177.584 0.180 0.000 1.181 87 A CA 1.920 54.082 52.037 0.207 0.000 0.623 87 A CB -1.223 17.912 19.000 0.225 0.000 0.818 87 A HN 0.624 nan 8.150 nan 0.000 0.443 88 A N -1.095 121.690 122.820 -0.060 0.000 1.865 88 A HA -0.089 4.232 4.320 0.001 0.000 0.217 88 A C 1.998 179.427 177.584 -0.260 0.000 1.191 88 A CA 1.650 53.355 52.037 -0.555 0.000 0.623 88 A CB -0.824 17.758 19.000 -0.698 0.000 0.826 88 A HN 0.488 nan 8.150 nan 0.000 0.444 89 F N 0.120 120.072 119.950 0.003 0.000 2.293 89 F HA -0.080 4.448 4.527 0.002 0.000 0.300 89 F C 2.433 178.275 175.800 0.069 0.000 1.086 89 F CA 1.588 59.598 58.000 0.015 0.000 1.375 89 F CB -0.102 38.887 39.000 -0.019 0.000 1.045 89 F HN 0.332 nan 8.300 nan 0.000 0.516 90 E N -1.053 119.282 120.200 0.224 0.000 2.110 90 E HA -0.228 4.123 4.350 0.001 0.000 0.193 90 E C 1.778 178.464 176.600 0.144 0.000 0.988 90 E CA 1.423 57.921 56.400 0.163 0.000 0.804 90 E CB -0.238 29.515 29.700 0.089 0.000 0.745 90 E HN 0.537 nan 8.360 nan 0.000 0.458 91 H N -0.362 118.787 119.070 0.132 0.000 2.389 91 H HA -0.070 4.487 4.556 0.002 0.000 0.299 91 H C 2.108 177.546 175.328 0.183 0.000 1.081 91 H CA 1.102 57.244 56.048 0.157 0.000 1.345 91 H CB 0.085 29.949 29.762 0.170 0.000 1.393 91 H HN -0.055 nan 8.280 nan 0.000 0.520 92 V N 0.384 120.423 119.914 0.207 0.000 2.252 92 V HA -0.350 3.771 4.120 0.001 0.000 0.249 92 V C 2.028 178.327 176.094 0.342 0.000 1.056 92 V CA 2.221 64.680 62.300 0.265 0.000 1.022 92 V CB -0.727 31.114 31.823 0.031 0.000 0.641 92 V HN 0.467 nan 8.190 nan 0.000 0.445 93 Y N 1.253 121.669 120.300 0.192 0.000 2.081 93 Y HA -0.299 4.252 4.550 0.001 0.000 0.280 93 Y C 2.578 178.567 175.900 0.149 0.000 1.163 93 Y CA 2.310 60.508 58.100 0.163 0.000 1.135 93 Y CB -0.425 38.105 38.460 0.118 0.000 0.970 93 Y HN 0.385 nan 8.280 nan 0.000 0.498 94 E N -1.330 118.945 120.200 0.125 0.000 2.070 94 E HA -0.341 4.010 4.350 0.001 0.000 0.197 94 E C 2.083 178.716 176.600 0.055 0.000 1.004 94 E CA 1.611 58.026 56.400 0.026 0.000 0.805 94 E CB -0.454 29.286 29.700 0.066 0.000 0.744 94 E HN 0.653 nan 8.360 nan 0.000 0.451 95 H N 1.017 120.151 119.070 0.107 0.000 2.319 95 H HA -0.093 4.463 4.556 0.001 0.000 0.299 95 H C 1.897 177.287 175.328 0.103 0.000 1.092 95 H CA 1.662 57.799 56.048 0.149 0.000 1.302 95 H CB 0.168 30.073 29.762 0.237 0.000 1.373 95 H HN 0.042 nan 8.280 nan 0.000 0.497 96 E N -0.040 120.174 120.200 0.023 0.000 2.204 96 E HA -0.104 4.247 4.350 0.001 0.000 0.195 96 E C 2.517 179.024 176.600 -0.156 0.000 0.990 96 E CA 0.935 57.307 56.400 -0.048 0.000 0.821 96 E CB -0.161 29.593 29.700 0.089 0.000 0.750 96 E HN 0.389 nan 8.360 nan 0.000 0.477 97 V N 2.370 122.132 119.914 -0.254 0.000 2.358 97 V HA -0.239 3.882 4.120 0.001 0.000 0.246 97 V C 1.938 177.947 176.094 -0.141 0.000 1.047 97 V CA 1.545 63.700 62.300 -0.240 0.000 1.035 97 V CB -0.485 31.142 31.823 -0.327 0.000 0.658 97 V HN 0.203 nan 8.190 nan 0.000 0.452 98 N N 0.385 119.008 118.700 -0.129 0.000 2.084 98 N HA -0.138 4.603 4.740 0.001 0.000 0.190 98 N C 1.815 177.262 175.510 -0.105 0.000 1.030 98 N CA 1.491 54.485 53.050 -0.093 0.000 0.849 98 N CB -0.693 37.763 38.487 -0.053 0.000 1.012 98 N HN 0.351 nan 8.380 nan 0.000 0.423 99 V N 1.212 121.015 119.914 -0.186 0.000 2.332 99 V HA -0.229 3.892 4.120 0.001 0.000 0.248 99 V C 2.228 178.308 176.094 -0.024 0.000 1.055 99 V CA 1.867 64.103 62.300 -0.106 0.000 1.038 99 V CB -1.055 30.701 31.823 -0.112 0.000 0.651 99 V HN 0.357 nan 8.190 nan 0.000 0.450 100 T N -0.419 114.114 114.554 -0.034 0.000 2.720 100 T HA -0.212 4.139 4.350 0.001 0.000 0.268 100 T C 1.918 176.634 174.700 0.026 0.000 1.037 100 T CA 1.519 63.620 62.100 0.000 0.000 1.144 100 T CB -0.223 68.629 68.868 -0.027 0.000 0.864 100 T HN 0.511 nan 8.240 nan 0.000 0.444 101 K N 0.685 121.081 120.400 -0.006 0.000 2.097 101 K HA -0.013 4.308 4.320 0.001 0.000 0.206 101 K C 2.627 179.269 176.600 0.070 0.000 1.049 101 K CA 0.903 57.198 56.287 0.013 0.000 0.933 101 K CB -0.129 32.356 32.500 -0.024 0.000 0.717 101 K HN 0.247 nan 8.250 nan 0.000 0.442 102 R N 0.617 121.141 120.500 0.040 0.000 2.080 102 R HA -0.104 4.236 4.340 0.001 0.000 0.236 102 R C 2.316 178.651 176.300 0.058 0.000 1.137 102 R CA 1.214 57.341 56.100 0.045 0.000 0.943 102 R CB -0.334 29.983 30.300 0.029 0.000 0.846 102 R HN 0.127 nan 8.270 nan 0.000 0.431 103 I N 0.158 120.762 120.570 0.057 0.000 2.163 103 I HA -0.298 3.872 4.170 0.001 0.000 0.243 103 I C 2.306 178.465 176.117 0.071 0.000 1.085 103 I CA 1.720 63.049 61.300 0.049 0.000 1.347 103 I CB -1.362 36.675 38.000 0.061 0.000 1.044 103 I HN 0.277 nan 8.210 nan 0.000 0.408 104 H N 1.222 120.297 119.070 0.009 0.000 2.319 104 H HA -0.205 4.352 4.556 0.001 0.000 0.297 104 H C 2.151 177.498 175.328 0.032 0.000 1.097 104 H CA 2.368 58.427 56.048 0.018 0.000 1.285 104 H CB 0.101 29.872 29.762 0.014 0.000 1.368 104 H HN 0.426 nan 8.280 nan 0.000 0.495 105 E N -0.033 120.253 120.200 0.143 0.000 2.150 105 E HA -0.112 4.239 4.350 0.001 0.000 0.193 105 E C 2.395 179.017 176.600 0.038 0.000 0.985 105 E CA 0.853 57.303 56.400 0.085 0.000 0.814 105 E CB 0.020 29.776 29.700 0.092 0.000 0.752 105 E HN 0.483 nan 8.360 nan 0.000 0.466 106 L N 0.603 121.847 121.223 0.035 0.000 2.046 106 L HA -0.180 4.161 4.340 0.001 0.000 0.208 106 L C 2.414 179.308 176.870 0.040 0.000 1.077 106 L CA 0.790 55.650 54.840 0.034 0.000 0.747 106 L CB -0.268 41.802 42.059 0.018 0.000 0.896 106 L HN 0.079 nan 8.230 nan 0.000 0.432 107 V N -0.276 119.642 119.914 0.007 0.000 2.358 107 V HA -0.256 3.865 4.120 0.001 0.000 0.246 107 V C 2.320 178.469 176.094 0.093 0.000 1.047 107 V CA 1.689 64.007 62.300 0.030 0.000 1.035 107 V CB -0.409 31.373 31.823 -0.069 0.000 0.658 107 V HN 0.458 nan 8.190 nan 0.000 0.452 108 E N -0.409 119.784 120.200 -0.010 0.000 2.077 108 E HA -0.276 4.075 4.350 0.001 0.000 0.193 108 E C 2.153 178.784 176.600 0.052 0.000 0.989 108 E CA 1.677 58.079 56.400 0.004 0.000 0.800 108 E CB -0.214 29.465 29.700 -0.036 0.000 0.746 108 E HN 0.580 nan 8.360 nan 0.000 0.452 109 M N 0.655 120.288 119.600 0.056 0.000 2.117 109 M HA -0.144 4.337 4.480 0.001 0.000 0.262 109 M C 2.265 178.617 176.300 0.087 0.000 1.065 109 M CA 1.637 56.973 55.300 0.061 0.000 1.114 109 M CB -0.025 32.608 32.600 0.054 0.000 1.361 109 M HN 0.116 nan 8.290 nan 0.000 0.408 110 A N 0.882 123.782 122.820 0.133 0.000 1.858 110 A HA -0.207 4.114 4.320 0.001 0.000 0.216 110 A C 2.096 179.793 177.584 0.187 0.000 1.190 110 A CA 2.041 54.193 52.037 0.191 0.000 0.617 110 A CB -0.781 18.392 19.000 0.289 0.000 0.827 110 A HN 0.637 nan 8.150 nan 0.000 0.443 111 M N -1.002 118.712 119.600 0.191 0.000 2.088 111 M HA -0.261 4.220 4.480 0.001 0.000 0.256 111 M C 2.541 178.883 176.300 0.069 0.000 1.071 111 M CA 2.194 57.545 55.300 0.085 0.000 1.097 111 M CB -0.502 32.123 32.600 0.041 0.000 1.315 111 M HN 0.573 nan 8.290 nan 0.000 0.406 112 Q N 0.998 120.832 119.800 0.057 0.000 2.124 112 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 112 Q C 1.145 177.157 176.000 0.022 0.000 0.977 112 Q CA 1.609 57.433 55.803 0.035 0.000 0.850 112 Q CB -0.103 28.654 28.738 0.032 0.000 0.901 112 Q HN 0.626 nan 8.270 nan 0.000 0.429 113 E N 0.275 120.490 120.200 0.024 0.000 2.489 113 E HA -0.000 4.350 4.350 0.001 0.000 0.193 113 E C -0.237 176.328 176.600 -0.058 0.000 1.057 113 E CA -0.183 56.212 56.400 -0.007 0.000 0.866 113 E CB 0.317 30.021 29.700 0.005 0.000 0.916 113 E HN 0.118 nan 8.360 nan 0.000 0.500 114 K N 1.970 122.341 120.400 -0.047 0.000 3.257 114 K HA -0.170 4.151 4.320 0.001 0.000 0.270 114 K C -0.656 175.722 176.600 -0.370 0.000 0.984 114 K CA 0.574 56.731 56.287 -0.215 0.000 0.739 114 K CB -1.494 30.817 32.500 -0.316 0.000 1.351 114 K HN 0.195 nan 8.250 nan 0.000 0.463 115 D N 0.466 120.827 120.400 -0.066 0.000 2.518 115 D HA 0.161 4.802 4.640 0.001 0.000 0.230 115 D C 0.950 177.399 176.300 0.248 0.000 1.138 115 D CA -0.590 53.419 54.000 0.016 0.000 0.964 115 D CB -0.026 40.829 40.800 0.091 0.000 1.011 115 D HN -0.057 nan 8.370 nan 0.000 0.517 116 F N 1.726 121.747 119.950 0.117 0.000 2.171 116 F HA -0.037 4.491 4.527 0.001 0.000 0.300 116 F C 2.443 178.383 175.800 0.232 0.000 1.090 116 F CA 0.688 58.779 58.000 0.151 0.000 1.293 116 F CB -1.249 37.802 39.000 0.084 0.000 1.013 116 F HN 0.424 nan 8.300 nan 0.000 0.486 117 A N -0.182 122.873 122.820 0.392 0.000 1.877 117 A HA -0.174 4.146 4.320 0.001 0.000 0.216 117 A C 2.317 180.187 177.584 0.477 0.000 1.186 117 A CA 2.365 54.631 52.037 0.383 0.000 0.620 117 A CB -1.302 17.873 19.000 0.291 0.000 0.822 117 A HN 0.344 nan 8.150 nan 0.000 0.443 118 T N -1.540 113.296 114.554 0.469 0.000 2.737 118 T HA -0.163 4.188 4.350 0.001 0.000 0.265 118 T C 1.785 176.654 174.700 0.282 0.000 1.038 118 T CA 1.594 63.935 62.100 0.403 0.000 1.144 118 T CB -0.491 68.587 68.868 0.350 0.000 0.866 118 T HN 0.558 nan 8.240 nan 0.000 0.434 119 Y N 2.762 123.189 120.300 0.213 0.000 2.114 119 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 119 Y C 2.404 178.384 175.900 0.133 0.000 1.165 119 Y CA 1.889 60.085 58.100 0.159 0.000 1.148 119 Y CB -0.553 38.017 38.460 0.183 0.000 0.972 119 Y HN 0.182 nan 8.280 nan 0.000 0.504 120 N N -0.282 118.571 118.700 0.255 0.000 2.142 120 N HA -0.243 4.498 4.740 0.001 0.000 0.186 120 N C 1.786 177.327 175.510 0.052 0.000 1.023 120 N CA 1.589 54.722 53.050 0.139 0.000 0.852 120 N CB -0.819 37.815 38.487 0.246 0.000 0.998 120 N HN 0.429 nan 8.380 nan 0.000 0.424 121 F N 1.073 120.968 119.950 -0.093 0.000 2.095 121 F HA -0.072 4.456 4.527 0.001 0.000 0.298 121 F C 1.795 177.537 175.800 -0.097 0.000 1.104 121 F CA 1.331 59.179 58.000 -0.254 0.000 1.232 121 F CB -0.413 38.032 39.000 -0.925 0.000 0.987 121 F HN 0.084 nan 8.300 nan 0.000 0.475 122 L N 0.032 121.179 121.223 -0.127 0.000 2.265 122 L HA -0.213 4.128 4.340 0.001 0.000 0.215 122 L C 2.438 179.256 176.870 -0.086 0.000 1.117 122 L CA 0.591 55.372 54.840 -0.099 0.000 0.782 122 L CB -0.743 41.257 42.059 -0.098 0.000 0.914 122 L HN 0.193 nan 8.230 nan 0.000 0.441 123 Q N -0.963 118.727 119.800 -0.184 0.000 2.181 123 Q HA -0.260 4.081 4.340 0.001 0.000 0.205 123 Q C 1.868 177.806 176.000 -0.102 0.000 0.980 123 Q CA 1.680 57.382 55.803 -0.168 0.000 0.862 123 Q CB -0.517 28.117 28.738 -0.173 0.000 0.905 123 Q HN 0.660 nan 8.270 nan 0.000 0.429 124 W N 0.362 121.480 121.300 -0.304 0.000 2.358 124 W HA -0.253 4.407 4.660 0.001 0.000 0.303 124 W C 1.534 177.790 176.519 -0.440 0.000 1.208 124 W CA 1.409 58.517 57.345 -0.396 0.000 1.274 124 W CB -0.331 28.792 29.460 -0.561 0.000 1.138 124 W HN 0.127 nan 8.180 nan 0.000 0.515 125 Y N -0.418 119.900 120.300 0.030 0.000 2.242 125 Y HA -0.221 4.330 4.550 0.002 0.000 0.291 125 Y C 2.490 178.284 175.900 -0.175 0.000 1.137 125 Y CA 1.647 59.715 58.100 -0.052 0.000 1.181 125 Y CB -1.248 37.219 38.460 0.012 0.000 0.989 125 Y HN -0.247 nan 8.280 nan 0.000 0.527 126 V N 0.038 119.945 119.914 -0.013 0.000 2.278 126 V HA -0.411 3.709 4.120 0.001 0.000 0.251 126 V C 2.475 178.485 176.094 -0.140 0.000 1.062 126 V CA 2.096 64.359 62.300 -0.062 0.000 1.038 126 V CB -1.316 30.462 31.823 -0.075 0.000 0.646 126 V HN 0.499 nan 8.190 nan 0.000 0.447 127 A N -0.530 122.138 122.820 -0.252 0.000 1.929 127 A HA -0.191 4.129 4.320 0.001 0.000 0.216 127 A C 2.168 179.521 177.584 -0.385 0.000 1.176 127 A CA 1.699 53.556 52.037 -0.300 0.000 0.628 127 A CB -0.472 18.317 19.000 -0.352 0.000 0.816 127 A HN 0.558 nan 8.150 nan 0.000 0.444 128 E N -0.052 119.779 120.200 -0.616 0.000 2.110 128 E HA -0.204 4.147 4.350 0.001 0.000 0.193 128 E C 2.116 178.571 176.600 -0.242 0.000 0.988 128 E CA 1.553 57.587 56.400 -0.610 0.000 0.804 128 E CB -0.216 28.848 29.700 -1.059 0.000 0.745 128 E HN 0.510 nan 8.360 nan 0.000 0.458 129 Q N -0.067 119.648 119.800 -0.141 0.000 2.084 129 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 129 Q C 2.386 178.376 176.000 -0.016 0.000 0.978 129 Q CA 1.378 57.166 55.803 -0.025 0.000 0.844 129 Q CB -0.613 28.128 28.738 0.005 0.000 0.898 129 Q HN 0.290 nan 8.270 nan 0.000 0.426 130 V N 1.307 121.193 119.914 -0.047 0.000 2.252 130 V HA -0.304 3.817 4.120 0.001 0.000 0.249 130 V C 2.353 178.446 176.094 -0.002 0.000 1.056 130 V CA 2.329 64.616 62.300 -0.021 0.000 1.022 130 V CB -0.610 31.185 31.823 -0.047 0.000 0.641 130 V HN 0.438 nan 8.190 nan 0.000 0.445 131 E N -0.327 119.848 120.200 -0.042 0.000 2.058 131 E HA -0.259 4.092 4.350 0.001 0.000 0.194 131 E C 2.260 178.891 176.600 0.051 0.000 0.997 131 E CA 1.690 58.081 56.400 -0.016 0.000 0.801 131 E CB -0.084 29.571 29.700 -0.075 0.000 0.746 131 E HN 0.704 nan 8.360 nan 0.000 0.450 132 E N 0.181 120.420 120.200 0.064 0.000 2.051 132 E HA -0.203 4.147 4.350 0.001 0.000 0.192 132 E C 2.110 178.826 176.600 0.193 0.000 0.991 132 E CA 1.216 57.702 56.400 0.144 0.000 0.799 132 E CB -0.045 29.752 29.700 0.163 0.000 0.748 132 E HN 0.345 nan 8.360 nan 0.000 0.449 133 E N 0.651 120.947 120.200 0.161 0.000 2.085 133 E HA -0.211 4.140 4.350 0.001 0.000 0.194 133 E C 2.112 178.887 176.600 0.291 0.000 0.994 133 E CA 0.929 57.472 56.400 0.238 0.000 0.801 133 E CB -0.156 29.642 29.700 0.163 0.000 0.743 133 E HN 0.216 nan 8.360 nan 0.000 0.453 134 A N 1.140 124.067 122.820 0.177 0.000 1.902 134 A HA -0.190 4.130 4.320 0.001 0.000 0.217 134 A C 2.373 180.028 177.584 0.118 0.000 1.181 134 A CA 1.739 53.849 52.037 0.123 0.000 0.623 134 A CB -0.456 18.587 19.000 0.072 0.000 0.818 134 A HN 0.125 nan 8.150 nan 0.000 0.443 135 S N -0.137 115.656 115.700 0.155 0.000 2.368 135 S HA -0.011 4.460 4.470 0.001 0.000 0.225 135 S C 2.288 176.997 174.600 0.181 0.000 1.030 135 S CA 1.157 59.465 58.200 0.181 0.000 0.999 135 S CB -0.439 62.926 63.200 0.274 0.000 0.844 135 S HN 0.793 nan 8.310 nan 0.000 0.459 136 A N 1.288 124.266 122.820 0.264 0.000 1.898 136 A HA 0.015 4.336 4.320 0.001 0.000 0.216 136 A C 2.100 179.763 177.584 0.131 0.000 1.181 136 A CA 1.133 53.337 52.037 0.278 0.000 0.620 136 A CB -0.693 18.560 19.000 0.421 0.000 0.819 136 A HN 0.395 nan 8.150 nan 0.000 0.442 137 L N 0.473 121.751 121.223 0.091 0.000 2.046 137 L HA -0.169 4.171 4.340 0.001 0.000 0.208 137 L C 2.069 178.874 176.870 -0.110 0.000 1.077 137 L CA 2.618 57.379 54.840 -0.131 0.000 0.747 137 L CB -0.691 41.252 42.059 -0.194 0.000 0.896 137 L HN 0.516 nan 8.230 nan 0.000 0.432 138 D N -0.236 120.127 120.400 -0.063 0.000 2.106 138 D HA -0.264 4.377 4.640 0.001 0.000 0.191 138 D C 2.166 178.372 176.300 -0.156 0.000 0.997 138 D CA 2.141 56.089 54.000 -0.086 0.000 0.834 138 D CB -0.184 40.585 40.800 -0.051 0.000 0.956 138 D HN 0.492 nan 8.370 nan 0.000 0.448 139 I N -0.183 120.242 120.570 -0.242 0.000 2.252 139 I HA -0.220 3.951 4.170 0.001 0.000 0.245 139 I C 2.656 178.571 176.117 -0.338 0.000 1.102 139 I CA 0.372 61.401 61.300 -0.453 0.000 1.385 139 I CB -0.106 37.300 38.000 -0.990 0.000 1.064 139 I HN -0.059 nan 8.210 nan 0.000 0.414 140 V N 0.851 120.644 119.914 -0.201 0.000 2.287 140 V HA -0.319 3.802 4.120 0.001 0.000 0.248 140 V C 2.380 178.416 176.094 -0.097 0.000 1.053 140 V CA 2.067 64.311 62.300 -0.093 0.000 1.027 140 V CB -0.644 31.137 31.823 -0.071 0.000 0.646 140 V HN 0.456 nan 8.190 nan 0.000 0.447 141 E N -0.400 119.731 120.200 -0.115 0.000 2.077 141 E HA -0.221 4.130 4.350 0.001 0.000 0.193 141 E C 2.355 178.908 176.600 -0.079 0.000 0.989 141 E CA 1.067 57.411 56.400 -0.092 0.000 0.800 141 E CB -0.155 29.491 29.700 -0.091 0.000 0.746 141 E HN 0.431 nan 8.360 nan 0.000 0.452 142 K N 0.721 121.061 120.400 -0.100 0.000 2.063 142 K HA -0.126 4.195 4.320 0.001 0.000 0.208 142 K C 2.236 178.803 176.600 -0.055 0.000 1.048 142 K CA 0.949 57.186 56.287 -0.083 0.000 0.928 142 K CB -0.505 31.926 32.500 -0.114 0.000 0.713 142 K HN 0.199 nan 8.250 nan 0.000 0.442 143 L N 0.532 121.720 121.223 -0.058 0.000 2.141 143 L HA -0.126 4.215 4.340 0.001 0.000 0.209 143 L C 2.591 179.462 176.870 0.001 0.000 1.094 143 L CA 1.053 55.889 54.840 -0.007 0.000 0.763 143 L CB -0.261 41.809 42.059 0.018 0.000 0.908 143 L HN 0.153 nan 8.230 nan 0.000 0.437 144 R N -0.453 120.039 120.500 -0.014 0.000 2.073 144 R HA -0.188 4.153 4.340 0.001 0.000 0.234 144 R C 2.212 178.504 176.300 -0.012 0.000 1.134 144 R CA 1.292 57.386 56.100 -0.010 0.000 0.952 144 R CB -0.581 29.707 30.300 -0.022 0.000 0.850 144 R HN 0.169 nan 8.270 nan 0.000 0.433 145 L N 1.246 122.456 121.223 -0.022 0.000 2.017 145 L HA -0.126 4.215 4.340 0.001 0.000 0.208 145 L C 2.053 178.913 176.870 -0.017 0.000 1.073 145 L CA 1.622 56.448 54.840 -0.024 0.000 0.745 145 L CB -0.332 41.706 42.059 -0.034 0.000 0.894 145 L HN 0.126 nan 8.230 nan 0.000 0.432 146 I N -0.693 119.871 120.570 -0.010 0.000 2.208 146 I HA -0.192 3.979 4.170 0.001 0.000 0.245 146 I C 1.970 178.092 176.117 0.007 0.000 1.097 146 I CA 0.999 62.300 61.300 0.002 0.000 1.363 146 I CB -1.025 36.989 38.000 0.023 0.000 1.051 146 I HN 0.566 nan 8.210 nan 0.000 0.413 147 G N 0.779 109.585 108.800 0.011 0.000 2.629 147 G HA2 -0.413 3.548 3.960 0.001 0.000 0.313 147 G HA3 -0.413 3.548 3.960 0.001 0.000 0.313 147 G C 0.592 175.503 174.900 0.019 0.000 1.217 147 G CA 0.827 45.936 45.100 0.014 0.000 0.994 147 G HN 0.408 nan 8.290 nan 0.000 0.549 148 E N 1.191 121.400 120.200 0.015 0.000 2.419 148 E HA 0.246 4.597 4.350 0.001 0.000 0.190 148 E C 0.083 176.693 176.600 0.016 0.000 1.040 148 E CA 0.127 56.537 56.400 0.017 0.000 0.900 148 E CB 0.366 30.075 29.700 0.014 0.000 1.054 148 E HN 0.383 nan 8.360 nan 0.000 0.462 149 D N 0.687 121.096 120.400 0.015 0.000 2.359 149 D HA 0.035 4.676 4.640 0.001 0.000 0.250 149 D C 1.175 177.491 176.300 0.026 0.000 1.264 149 D CA 0.173 54.181 54.000 0.013 0.000 0.911 149 D CB 0.695 41.497 40.800 0.003 0.000 1.056 149 D HN 0.130 nan 8.370 nan 0.000 0.499 150 K N 3.528 123.943 120.400 0.026 0.000 2.097 150 K HA -0.197 4.123 4.320 0.001 0.000 0.206 150 K C 2.287 178.919 176.600 0.053 0.000 1.049 150 K CA 1.972 58.281 56.287 0.036 0.000 0.933 150 K CB -1.000 31.517 32.500 0.028 0.000 0.717 150 K HN 0.543 nan 8.250 nan 0.000 0.442 151 R N 0.393 120.919 120.500 0.045 0.000 2.081 151 R HA 0.283 4.623 4.340 0.001 0.000 0.235 151 R C 2.792 179.147 176.300 0.092 0.000 1.131 151 R CA 1.966 58.103 56.100 0.061 0.000 0.960 151 R CB -1.459 28.860 30.300 0.032 0.000 0.856 151 R HN 0.822 nan 8.270 nan 0.000 0.436 152 A N 0.422 123.277 122.820 0.057 0.000 1.930 152 A HA 0.117 4.438 4.320 0.001 0.000 0.217 152 A C 2.369 180.039 177.584 0.143 0.000 1.175 152 A CA 1.453 53.529 52.037 0.065 0.000 0.627 152 A CB -0.360 18.643 19.000 0.006 0.000 0.815 152 A HN 0.466 nan 8.150 nan 0.000 0.443 153 L N -0.139 121.157 121.223 0.122 0.000 2.017 153 L HA -0.095 4.245 4.340 0.001 0.000 0.208 153 L C 2.275 179.270 176.870 0.210 0.000 1.073 153 L CA 1.715 56.651 54.840 0.160 0.000 0.745 153 L CB -0.571 41.544 42.059 0.092 0.000 0.894 153 L HN 0.400 nan 8.230 nan 0.000 0.432 154 L N -1.942 119.376 121.223 0.159 0.000 2.141 154 L HA -0.219 4.122 4.340 0.001 0.000 0.209 154 L C 2.400 179.348 176.870 0.131 0.000 1.094 154 L CA 1.201 56.124 54.840 0.138 0.000 0.763 154 L CB -0.594 41.525 42.059 0.099 0.000 0.908 154 L HN 0.280 nan 8.230 nan 0.000 0.437 155 F N 0.449 120.413 119.950 0.024 0.000 2.075 155 F HA -0.281 4.247 4.527 0.001 0.000 0.297 155 F C 2.288 178.069 175.800 -0.032 0.000 1.113 155 F CA 1.560 59.557 58.000 -0.004 0.000 1.218 155 F CB -0.128 38.866 39.000 -0.011 0.000 0.984 155 F HN -0.064 nan 8.300 nan 0.000 0.472 156 L N 0.966 122.305 121.223 0.193 0.000 2.042 156 L HA -0.236 4.105 4.340 0.001 0.000 0.210 156 L C 1.945 178.674 176.870 -0.236 0.000 1.076 156 L CA 2.477 57.304 54.840 -0.021 0.000 0.749 156 L CB -1.345 40.722 42.059 0.013 0.000 0.893 156 L HN 0.317 nan 8.230 nan 0.000 0.432 157 D N -0.760 119.610 120.400 -0.051 0.000 2.116 157 D HA -0.292 4.349 4.640 0.001 0.000 0.193 157 D C 2.181 178.390 176.300 -0.152 0.000 0.998 157 D CA 1.555 55.518 54.000 -0.061 0.000 0.836 157 D CB -0.033 40.892 40.800 0.209 0.000 0.951 157 D HN 0.181 nan 8.370 nan 0.000 0.449 158 K N 0.762 121.066 120.400 -0.161 0.000 2.026 158 K HA -0.144 4.177 4.320 0.001 0.000 0.208 158 K C 1.963 178.419 176.600 -0.239 0.000 1.048 158 K CA 1.580 57.746 56.287 -0.201 0.000 0.929 158 K CB -0.268 32.070 32.500 -0.270 0.000 0.713 158 K HN 0.333 nan 8.250 nan 0.000 0.439 159 E N -0.150 119.860 120.200 -0.317 0.000 2.058 159 E HA -0.197 4.153 4.350 0.001 0.000 0.194 159 E C 1.831 178.324 176.600 -0.178 0.000 0.997 159 E CA 1.184 57.433 56.400 -0.251 0.000 0.801 159 E CB -0.207 29.350 29.700 -0.239 0.000 0.746 159 E HN 0.089 nan 8.360 nan 0.000 0.450 160 L N 1.273 122.352 121.223 -0.240 0.000 2.191 160 L HA -0.148 4.193 4.340 0.001 0.000 0.212 160 L C 2.538 179.369 176.870 -0.065 0.000 1.103 160 L CA 1.797 56.533 54.840 -0.173 0.000 0.769 160 L CB -0.936 40.857 42.059 -0.444 0.000 0.908 160 L HN 0.138 nan 8.230 nan 0.000 0.438 161 S N -1.607 114.039 115.700 -0.091 0.000 2.507 161 S HA -0.074 4.396 4.470 0.001 0.000 0.235 161 S C 1.765 176.348 174.600 -0.028 0.000 0.988 161 S CA 0.602 58.778 58.200 -0.040 0.000 0.944 161 S CB -0.454 62.720 63.200 -0.044 0.000 0.762 161 S HN 0.475 nan 8.310 nan 0.000 0.526 162 L N 0.135 121.332 121.223 -0.042 0.000 2.446 162 L HA 0.261 4.602 4.340 0.001 0.000 0.219 162 L C 1.654 178.518 176.870 -0.011 0.000 1.116 162 L CA -0.125 54.696 54.840 -0.031 0.000 0.844 162 L CB -0.349 41.681 42.059 -0.049 0.000 0.970 162 L HN 0.225 nan 8.230 nan 0.000 0.457 163 R N 2.188 122.689 120.500 0.002 0.000 2.638 163 R HA 0.012 4.353 4.340 0.001 0.000 0.268 163 R C -0.488 175.815 176.300 0.005 0.000 1.006 163 R CA 0.537 56.637 56.100 0.001 0.000 1.088 163 R CB 0.427 30.721 30.300 -0.010 0.000 0.950 163 R HN 0.287 nan 8.270 nan 0.000 0.419 164 Q N 3.323 123.130 119.800 0.011 0.000 2.456 164 Q HA 0.333 4.673 4.340 0.001 0.000 0.283 164 Q C -1.173 174.886 176.000 0.097 0.000 1.084 164 Q CA -0.871 54.960 55.803 0.045 0.000 0.801 164 Q CB 1.784 30.536 28.738 0.023 0.000 1.434 164 Q HN 0.540 nan 8.270 nan 0.000 0.419 165 F N 0.000 119.925 119.950 -0.042 0.000 2.286 165 F HA 0.000 4.528 4.527 0.002 0.000 0.279 165 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 165 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574