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 2i5t_1_B DATA FIRST_RESID 15 DATA SEQUENCE ESFLYFAYGS NLLTERIHLR NPSAAFFCVA RLQDFKLDFG NSQGKTSQTW DATA SEQUENCE HGGIATIFQS PGDEVWGVVW KXNKSNLNSL DEQEGVKSGX YVVIEVKVAT DATA SEQUENCE QEGKEITCRS YLXTNYESAP PSPQYKKIIC XGAKENGLPL EYQEKLKAIE DATA SEQUENCE PNDYTGKVSE EIEDIIKKG 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.654 176.600 0.090 0.000 1.382 15 E CA 0.000 56.437 56.400 0.061 0.000 0.976 15 E CB 0.000 29.728 29.700 0.047 0.000 0.812 16 S N 0.486 116.237 115.700 0.086 0.000 2.600 16 S HA 0.833 5.303 4.470 -0.000 0.000 0.300 16 S C -0.989 173.706 174.600 0.159 0.000 1.087 16 S CA -0.670 57.581 58.200 0.085 0.000 0.965 16 S CB 1.086 64.287 63.200 0.001 0.000 1.089 16 S HN 0.336 nan 8.310 nan 0.000 0.496 17 F N -0.222 119.715 119.950 -0.022 0.000 2.650 17 F HA 0.797 5.324 4.527 -0.000 0.000 0.320 17 F C -1.820 173.949 175.800 -0.051 0.000 1.091 17 F CA -1.369 56.608 58.000 -0.038 0.000 0.962 17 F CB 0.651 39.646 39.000 -0.009 0.000 1.363 17 F HN 0.314 nan 8.300 nan 0.000 0.482 18 L N 2.579 123.787 121.223 -0.026 0.000 2.307 18 L HA 0.439 4.779 4.340 -0.000 0.000 0.284 18 L C -1.493 175.466 176.870 0.149 0.000 1.023 18 L CA -1.065 53.685 54.840 -0.151 0.000 0.810 18 L CB 1.700 43.590 42.059 -0.280 0.000 1.231 18 L HN 0.750 nan 8.230 nan 0.000 0.423 19 Y N 3.798 124.099 120.300 0.001 0.000 2.350 19 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 19 Y C -1.357 174.687 175.900 0.240 0.000 0.961 19 Y CA -1.595 56.622 58.100 0.195 0.000 1.100 19 Y CB 1.462 40.051 38.460 0.215 0.000 1.179 19 Y HN 0.391 nan 8.280 nan 0.000 0.454 20 F N 6.569 126.354 119.950 -0.276 0.000 2.361 20 F HA 0.778 5.305 4.527 -0.000 0.000 0.364 20 F C -0.566 174.928 175.800 -0.511 0.000 1.120 20 F CA -0.793 57.010 58.000 -0.328 0.000 1.102 20 F CB 0.197 39.110 39.000 -0.146 0.000 1.183 20 F HN 0.697 nan 8.300 nan 0.000 0.476 21 A N 5.846 128.062 122.820 -1.006 0.000 2.305 21 A HA 0.499 4.819 4.320 -0.000 0.000 0.322 21 A C -0.983 176.172 177.584 -0.714 0.000 1.187 21 A CA -0.412 51.141 52.037 -0.806 0.000 0.825 21 A CB 0.166 18.944 19.000 -0.370 0.000 1.164 21 A HN 0.955 nan 8.150 nan 0.000 0.498 22 Y N 0.342 120.381 120.300 -0.436 0.000 2.610 22 Y HA 0.533 5.083 4.550 -0.000 0.000 0.254 22 Y C 0.711 176.538 175.900 -0.121 0.000 1.110 22 Y CA -0.230 57.681 58.100 -0.316 0.000 1.238 22 Y CB -0.385 37.907 38.460 -0.280 0.000 1.322 22 Y HN 0.668 nan 8.280 nan 0.000 0.547 23 G N 0.874 109.492 108.800 -0.303 0.000 3.310 23 G HA2 0.241 4.201 3.960 -0.000 0.000 0.176 23 G HA3 0.241 4.201 3.960 -0.000 0.000 0.176 23 G C 0.894 175.660 174.900 -0.223 0.000 1.307 23 G CA 0.010 44.983 45.100 -0.211 0.000 0.935 23 G HN 0.223 nan 8.290 nan 0.000 0.628 24 S N 0.252 115.805 115.700 -0.245 0.000 2.447 24 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 24 S C 1.525 176.108 174.600 -0.028 0.000 1.006 24 S CA 1.070 59.160 58.200 -0.183 0.000 0.957 24 S CB -0.227 62.914 63.200 -0.098 0.000 0.773 24 S HN 0.335 nan 8.310 nan 0.000 0.507 25 N N 1.657 120.345 118.700 -0.019 0.000 2.575 25 N HA 0.181 4.921 4.740 -0.000 0.000 0.192 25 N C 1.136 176.742 175.510 0.160 0.000 1.200 25 N CA 0.257 53.316 53.050 0.016 0.000 0.897 25 N CB -0.530 37.991 38.487 0.058 0.000 0.990 25 N HN 0.493 nan 8.380 nan 0.000 0.449 26 L N -0.401 120.886 121.223 0.106 0.000 2.275 26 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 26 L C 0.628 177.651 176.870 0.256 0.000 1.119 26 L CA 0.343 55.293 54.840 0.184 0.000 0.790 26 L CB -0.126 41.977 42.059 0.072 0.000 0.919 26 L HN 0.130 nan 8.230 nan 0.000 0.443 27 L N -0.747 120.571 121.223 0.159 0.000 2.264 27 L HA 0.174 4.513 4.340 -0.000 0.000 0.289 27 L C 1.244 178.164 176.870 0.083 0.000 1.044 27 L CA 0.370 55.286 54.840 0.126 0.000 0.807 27 L CB 1.202 43.301 42.059 0.066 0.000 1.192 27 L HN -0.066 nan 8.230 nan 0.000 0.425 28 T N 1.941 116.575 114.554 0.134 0.000 2.624 28 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 28 T C 1.412 175.951 174.700 -0.267 0.000 1.041 28 T CA 2.148 64.200 62.100 -0.079 0.000 1.159 28 T CB -0.086 68.836 68.868 0.090 0.000 0.863 28 T HN 0.786 nan 8.240 nan 0.000 0.434 29 E N 0.426 120.594 120.200 -0.053 0.000 2.153 29 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 29 E C 2.340 178.937 176.600 -0.004 0.000 0.988 29 E CA 0.929 57.334 56.400 0.009 0.000 0.811 29 E CB 0.027 29.757 29.700 0.050 0.000 0.746 29 E HN 0.204 nan 8.360 nan 0.000 0.466 30 R N 0.958 121.448 120.500 -0.016 0.000 2.062 30 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 30 R C 2.230 178.495 176.300 -0.059 0.000 1.128 30 R CA 1.445 57.556 56.100 0.019 0.000 0.960 30 R CB -0.858 29.496 30.300 0.090 0.000 0.855 30 R HN 0.354 nan 8.270 nan 0.000 0.432 31 I N 0.099 120.544 120.570 -0.208 0.000 2.286 31 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 31 I C 1.398 177.394 176.117 -0.202 0.000 1.115 31 I CA 1.723 62.825 61.300 -0.331 0.000 1.392 31 I CB -0.135 37.395 38.000 -0.784 0.000 1.065 31 I HN 0.412 nan 8.210 nan 0.000 0.418 32 H N 0.032 118.978 119.070 -0.206 0.000 2.546 32 H HA -0.051 4.505 4.556 -0.000 0.000 0.277 32 H C 2.184 177.462 175.328 -0.083 0.000 1.004 32 H CA 0.279 56.245 56.048 -0.136 0.000 1.231 32 H CB 0.220 29.929 29.762 -0.088 0.000 1.382 32 H HN 0.366 nan 8.280 nan 0.000 0.580 33 L N 0.130 121.380 121.223 0.045 0.000 1.989 33 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 33 L C 2.227 179.093 176.870 -0.007 0.000 1.071 33 L CA 1.356 56.206 54.840 0.016 0.000 0.749 33 L CB -0.097 41.966 42.059 0.006 0.000 0.890 33 L HN 0.282 nan 8.230 nan 0.000 0.431 34 R N -0.559 119.927 120.500 -0.024 0.000 2.265 34 R HA 0.153 4.492 4.340 -0.000 0.000 0.194 34 R C 0.057 176.333 176.300 -0.039 0.000 0.931 34 R CA 0.268 56.345 56.100 -0.038 0.000 1.032 34 R CB 0.053 30.319 30.300 -0.056 0.000 0.980 34 R HN 0.395 nan 8.270 nan 0.000 0.497 35 N N 1.612 120.292 118.700 -0.033 0.000 2.813 35 N HA 0.150 4.890 4.740 -0.000 0.000 0.282 35 N C -2.198 173.323 175.510 0.018 0.000 1.748 35 N CA -1.112 51.922 53.050 -0.026 0.000 0.860 35 N CB 1.658 40.105 38.487 -0.068 0.000 1.204 35 N HN -0.037 nan 8.380 nan 0.000 0.490 36 P HA -0.107 nan 4.420 nan 0.000 0.222 36 P C 1.194 178.340 177.300 -0.256 0.000 1.147 36 P CA 1.135 64.132 63.100 -0.172 0.000 0.790 36 P CB 0.277 31.899 31.700 -0.131 0.000 0.780 37 S N -1.561 114.085 115.700 -0.089 0.000 2.593 37 S HA 0.329 4.799 4.470 -0.000 0.000 0.217 37 S C 1.082 175.712 174.600 0.049 0.000 0.966 37 S CA -0.322 57.851 58.200 -0.045 0.000 0.914 37 S CB -0.781 62.410 63.200 -0.015 0.000 0.776 37 S HN 0.154 nan 8.310 nan 0.000 0.523 38 A N 1.319 124.206 122.820 0.113 0.000 2.498 38 A HA 0.663 4.983 4.320 -0.000 0.000 0.239 38 A C 0.409 178.249 177.584 0.427 0.000 1.068 38 A CA 0.121 52.275 52.037 0.194 0.000 0.766 38 A CB -0.096 18.906 19.000 0.004 0.000 1.003 38 A HN 1.021 nan 8.150 nan 0.000 0.497 39 A N 1.944 125.050 122.820 0.476 0.000 2.356 39 A HA 0.594 4.914 4.320 -0.000 0.000 0.310 39 A C -0.444 177.497 177.584 0.594 0.000 1.075 39 A CA -0.583 51.764 52.037 0.516 0.000 0.746 39 A CB 0.469 19.649 19.000 0.299 0.000 1.221 39 A HN 1.247 nan 8.150 nan 0.000 0.443 40 F N 2.772 122.938 119.950 0.360 0.000 2.608 40 F HA 0.257 4.784 4.527 0.000 0.000 0.380 40 F C 0.459 176.257 175.800 -0.002 0.000 1.083 40 F CA 0.532 58.447 58.000 -0.142 0.000 1.266 40 F CB 0.292 39.162 39.000 -0.216 0.000 1.076 40 F HN 0.631 nan 8.300 nan 0.000 0.574 41 F N 5.569 124.952 119.950 -0.945 0.000 2.480 41 F HA 0.266 4.793 4.527 -0.000 0.000 0.280 41 F C 0.486 175.791 175.800 -0.824 0.000 1.002 41 F CA 0.721 58.357 58.000 -0.606 0.000 1.325 41 F CB 0.416 39.199 39.000 -0.363 0.000 1.134 41 F HN 0.692 nan 8.300 nan 0.000 0.646 42 C N -1.159 117.479 119.300 -1.103 0.000 3.176 42 C HA 0.652 5.112 4.460 -0.000 0.000 0.343 42 C C -0.993 173.706 174.990 -0.484 0.000 1.332 42 C CA -1.559 57.027 59.018 -0.720 0.000 1.200 42 C CB 0.391 27.940 27.740 -0.318 0.000 1.440 42 C HN 0.018 nan 8.230 nan 0.000 0.458 43 V N 1.837 121.713 119.914 -0.063 0.000 2.567 43 V HA 0.811 4.931 4.120 -0.000 0.000 0.289 43 V C 0.741 176.939 176.094 0.173 0.000 1.049 43 V CA 1.064 63.426 62.300 0.103 0.000 0.969 43 V CB 1.279 33.226 31.823 0.206 0.000 0.995 43 V HN 1.658 nan 8.190 nan 0.000 0.471 44 A N 4.915 127.883 122.820 0.246 0.000 2.609 44 A HA 0.859 5.179 4.320 -0.000 0.000 0.291 44 A C -0.839 176.649 177.584 -0.160 0.000 1.096 44 A CA -0.857 51.225 52.037 0.075 0.000 0.684 44 A CB 1.732 20.719 19.000 -0.021 0.000 1.282 44 A HN 0.748 nan 8.150 nan 0.000 0.412 45 R N 0.697 120.775 120.500 -0.703 0.000 2.494 45 R HA 0.623 4.963 4.340 -0.000 0.000 0.305 45 R C -1.852 173.990 176.300 -0.763 0.000 0.959 45 R CA -0.655 54.707 56.100 -1.231 0.000 0.864 45 R CB 1.244 30.472 30.300 -1.786 0.000 1.159 45 R HN 0.670 nan 8.270 nan 0.000 0.446 46 L N 4.091 124.919 121.223 -0.659 0.000 2.262 46 L HA 0.322 4.662 4.340 -0.000 0.000 0.288 46 L C -0.578 176.112 176.870 -0.300 0.000 1.035 46 L CA -0.238 54.272 54.840 -0.550 0.000 0.820 46 L CB 1.221 42.885 42.059 -0.659 0.000 1.204 46 L HN 0.634 nan 8.230 nan 0.000 0.424 47 Q N 3.052 122.724 119.800 -0.212 0.000 2.340 47 Q HA 0.234 4.574 4.340 -0.000 0.000 0.249 47 Q C -0.125 175.901 176.000 0.043 0.000 0.957 47 Q CA 0.633 56.373 55.803 -0.105 0.000 0.882 47 Q CB 0.673 29.344 28.738 -0.111 0.000 1.235 47 Q HN 0.688 nan 8.270 nan 0.000 0.439 48 D N 1.510 121.911 120.400 0.002 0.000 2.870 48 D HA -0.226 4.414 4.640 -0.000 0.000 0.228 48 D C -1.132 175.089 176.300 -0.133 0.000 1.147 48 D CA 0.933 54.902 54.000 -0.051 0.000 0.757 48 D CB -1.502 39.248 40.800 -0.083 0.000 1.091 48 D HN 0.293 nan 8.370 nan 0.000 0.429 49 F N 0.133 119.984 119.950 -0.164 0.000 2.577 49 F HA 0.497 5.024 4.527 -0.000 0.000 0.318 49 F C 0.660 176.291 175.800 -0.280 0.000 1.065 49 F CA -0.854 57.013 58.000 -0.221 0.000 0.929 49 F CB 1.849 40.716 39.000 -0.223 0.000 1.237 49 F HN -0.364 nan 8.300 nan 0.000 0.468 50 K N 2.185 122.396 120.400 -0.315 0.000 2.324 50 K HA 0.627 4.947 4.320 -0.000 0.000 0.253 50 K C -1.590 174.744 176.600 -0.443 0.000 0.932 50 K CA -0.897 55.139 56.287 -0.418 0.000 0.799 50 K CB 1.825 33.892 32.500 -0.721 0.000 1.154 50 K HN 0.622 nan 8.250 nan 0.000 0.425 51 L N 3.080 124.183 121.223 -0.200 0.000 2.349 51 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 51 L C -0.701 176.097 176.870 -0.119 0.000 1.115 51 L CA 0.606 55.340 54.840 -0.176 0.000 0.820 51 L CB 1.059 43.094 42.059 -0.039 0.000 1.135 51 L HN 0.750 nan 8.230 nan 0.000 0.445 52 D N 2.562 122.869 120.400 -0.155 0.000 2.592 52 D HA 0.521 5.161 4.640 -0.000 0.000 0.263 52 D C -1.677 174.462 176.300 -0.269 0.000 1.132 52 D CA -0.230 53.799 54.000 0.048 0.000 0.996 52 D CB 1.306 42.343 40.800 0.394 0.000 1.442 52 D HN 0.259 nan 8.370 nan 0.000 0.486 53 F N -0.235 119.816 119.950 0.168 0.000 2.565 53 F HA 0.771 5.298 4.527 0.000 0.000 0.313 53 F C 0.902 176.772 175.800 0.117 0.000 1.091 53 F CA -0.244 57.832 58.000 0.126 0.000 0.915 53 F CB 2.568 41.657 39.000 0.150 0.000 1.208 53 F HN 0.389 nan 8.300 nan 0.000 0.453 54 G N 1.183 110.087 108.800 0.174 0.000 2.548 54 G HA2 0.320 4.280 3.960 -0.000 0.000 0.301 54 G HA3 0.320 4.280 3.960 -0.000 0.000 0.301 54 G C -2.046 172.925 174.900 0.119 0.000 1.349 54 G CA -1.005 44.218 45.100 0.207 0.000 0.792 54 G HN 0.359 nan 8.290 nan 0.000 0.481 55 N N 0.919 119.720 118.700 0.169 0.000 2.501 55 N HA 0.400 5.140 4.740 -0.000 0.000 0.245 55 N C -0.180 175.391 175.510 0.102 0.000 0.974 55 N CA -0.257 52.849 53.050 0.095 0.000 0.941 55 N CB 1.751 40.286 38.487 0.080 0.000 1.122 55 N HN 0.361 nan 8.380 nan 0.000 0.507 56 S N 2.071 117.792 115.700 0.035 0.000 2.563 56 S HA -0.065 4.405 4.470 -0.000 0.000 0.294 56 S C 0.572 175.195 174.600 0.039 0.000 1.279 56 S CA 0.189 58.402 58.200 0.022 0.000 1.069 56 S CB 0.083 63.256 63.200 -0.045 0.000 0.828 56 S HN 0.459 nan 8.310 nan 0.000 0.497 57 Q N 1.875 121.704 119.800 0.048 0.000 2.436 57 Q HA -0.268 4.072 4.340 -0.000 0.000 0.264 57 Q C 0.914 176.931 176.000 0.029 0.000 1.093 57 Q CA 1.071 56.893 55.803 0.032 0.000 0.994 57 Q CB -2.571 26.180 28.738 0.022 0.000 1.434 57 Q HN 1.481 nan 8.270 nan 0.000 0.520 58 G N -0.369 108.456 108.800 0.042 0.000 2.166 58 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.260 58 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.260 58 G C 0.029 174.948 174.900 0.031 0.000 0.986 58 G CA 1.013 46.135 45.100 0.037 0.000 0.683 58 G HN 0.394 nan 8.290 nan 0.000 0.527 59 K N 1.044 121.460 120.400 0.027 0.000 2.211 59 K HA 0.467 4.787 4.320 -0.000 0.000 0.275 59 K C 0.228 176.834 176.600 0.011 0.000 1.024 59 K CA -0.366 55.930 56.287 0.015 0.000 0.887 59 K CB 1.142 33.647 32.500 0.008 0.000 1.084 59 K HN 0.089 nan 8.250 nan 0.000 0.463 60 T N 1.698 116.254 114.554 0.003 0.000 2.834 60 T HA -0.031 4.319 4.350 -0.000 0.000 0.298 60 T C 0.435 175.101 174.700 -0.057 0.000 0.966 60 T CA -0.078 62.013 62.100 -0.015 0.000 1.141 60 T CB 0.797 69.660 68.868 -0.010 0.000 0.905 60 T HN 0.549 nan 8.240 nan 0.000 0.535 61 S N 2.948 118.607 115.700 -0.069 0.000 2.575 61 S HA -0.055 4.415 4.470 -0.000 0.000 0.295 61 S C 1.271 175.710 174.600 -0.268 0.000 1.267 61 S CA -0.341 57.794 58.200 -0.108 0.000 1.074 61 S CB 0.334 63.507 63.200 -0.046 0.000 0.829 61 S HN 0.571 nan 8.310 nan 0.000 0.497 62 Q N 3.616 123.248 119.800 -0.280 0.000 2.425 62 Q HA 0.037 4.377 4.340 -0.000 0.000 0.204 62 Q C 1.858 177.503 176.000 -0.592 0.000 0.933 62 Q CA 0.736 56.280 55.803 -0.432 0.000 0.939 62 Q CB -0.319 28.304 28.738 -0.193 0.000 1.044 62 Q HN 0.819 nan 8.270 nan 0.000 0.513 63 T N -1.122 113.149 114.554 -0.471 0.000 2.770 63 T HA -0.072 4.278 4.350 -0.000 0.000 0.258 63 T C 1.106 175.402 174.700 -0.673 0.000 1.039 63 T CA 0.884 62.645 62.100 -0.565 0.000 1.143 63 T CB -0.134 68.368 68.868 -0.609 0.000 0.866 63 T HN 0.416 nan 8.240 nan 0.000 0.428 64 W N -0.110 120.971 121.300 -0.365 0.000 2.907 64 W HA 0.260 4.920 4.660 -0.000 0.000 0.271 64 W C 0.400 176.760 176.519 -0.265 0.000 1.253 64 W CA -0.394 56.803 57.345 -0.246 0.000 1.501 64 W CB 0.096 29.337 29.460 -0.367 0.000 1.047 64 W HN 0.398 nan 8.180 nan 0.000 0.610 65 H N -0.750 118.228 119.070 -0.154 0.000 2.839 65 H HA -0.063 4.493 4.556 -0.000 0.000 0.298 65 H C 0.378 175.547 175.328 -0.264 0.000 1.224 65 H CA 0.788 56.588 56.048 -0.413 0.000 1.144 65 H CB -1.603 27.444 29.762 -1.191 0.000 1.372 65 H HN 0.253 nan 8.280 nan 0.000 0.408 66 G N -1.905 106.868 108.800 -0.046 0.000 2.548 66 G HA2 0.543 4.503 3.960 -0.000 0.000 0.301 66 G HA3 0.543 4.503 3.960 -0.000 0.000 0.301 66 G C 0.030 174.926 174.900 -0.006 0.000 1.349 66 G CA -0.340 44.762 45.100 0.002 0.000 0.792 66 G HN 0.514 nan 8.290 nan 0.000 0.481 67 G N -0.683 108.152 108.800 0.058 0.000 2.491 67 G HA2 0.546 4.506 3.960 -0.000 0.000 0.242 67 G HA3 0.546 4.506 3.960 -0.000 0.000 0.242 67 G C 0.293 175.265 174.900 0.119 0.000 1.266 67 G CA 0.185 45.357 45.100 0.121 0.000 0.844 67 G HN 1.143 nan 8.290 nan 0.000 0.571 68 I N -0.556 120.055 120.570 0.069 0.000 2.863 68 I HA 0.817 4.987 4.170 -0.000 0.000 0.311 68 I C 0.508 176.771 176.117 0.243 0.000 1.026 68 I CA -1.441 59.877 61.300 0.030 0.000 1.077 68 I CB 2.043 39.921 38.000 -0.203 0.000 1.262 68 I HN 0.559 nan 8.210 nan 0.000 0.461 69 A N 2.199 125.230 122.820 0.352 0.000 2.425 69 A HA 0.602 4.921 4.320 -0.000 0.000 0.249 69 A C 0.096 177.799 177.584 0.198 0.000 1.084 69 A CA 0.120 52.144 52.037 -0.021 0.000 0.781 69 A CB 0.382 19.417 19.000 0.058 0.000 1.019 69 A HN 0.887 nan 8.150 nan 0.000 0.490 70 T N 0.524 115.110 114.554 0.055 0.000 2.792 70 T HA 0.633 4.983 4.350 -0.000 0.000 0.303 70 T C -1.009 173.658 174.700 -0.055 0.000 1.310 70 T CA -0.117 62.076 62.100 0.155 0.000 1.007 70 T CB 0.747 69.479 68.868 -0.227 0.000 1.335 70 T HN 1.146 nan 8.240 nan 0.000 0.504 71 I N 0.480 121.023 120.570 -0.044 0.000 2.934 71 I HA 0.952 5.122 4.170 -0.000 0.000 0.306 71 I C -1.474 174.794 176.117 0.252 0.000 1.110 71 I CA -1.439 59.805 61.300 -0.094 0.000 1.019 71 I CB 2.251 40.050 38.000 -0.335 0.000 1.227 71 I HN 0.705 nan 8.210 nan 0.000 0.434 72 F N 0.428 120.498 119.950 0.200 0.000 2.645 72 F HA 0.605 5.132 4.527 -0.000 0.000 0.310 72 F C -0.896 174.810 175.800 -0.157 0.000 1.102 72 F CA -1.067 56.999 58.000 0.110 0.000 0.952 72 F CB 1.143 40.202 39.000 0.099 0.000 1.326 72 F HN 0.549 nan 8.300 nan 0.000 0.456 73 Q N 1.285 120.933 119.800 -0.253 0.000 2.337 73 Q HA 0.454 4.794 4.340 -0.000 0.000 0.270 73 Q C -0.536 175.373 176.000 -0.151 0.000 1.002 73 Q CA 0.013 55.449 55.803 -0.610 0.000 0.888 73 Q CB 1.140 29.538 28.738 -0.566 0.000 1.222 73 Q HN 0.705 nan 8.270 nan 0.000 0.400 74 S N 3.129 118.697 115.700 -0.220 0.000 2.382 74 S HA 0.319 4.789 4.470 -0.000 0.000 0.228 74 S C -2.776 171.774 174.600 -0.083 0.000 0.996 74 S CA -1.328 56.836 58.200 -0.061 0.000 1.094 74 S CB 0.744 63.913 63.200 -0.052 0.000 1.209 74 S HN 0.250 nan 8.310 nan 0.000 0.420 75 P HA 0.317 nan 4.420 nan 0.000 0.264 75 P C 1.082 178.367 177.300 -0.025 0.000 1.193 75 P CA 1.533 64.603 63.100 -0.049 0.000 0.763 75 P CB 0.524 32.203 31.700 -0.035 0.000 0.810 76 G N 1.856 110.643 108.800 -0.022 0.000 2.234 76 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.235 76 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.235 76 G C 0.101 175.004 174.900 0.006 0.000 0.997 76 G CA -0.245 44.853 45.100 -0.003 0.000 0.623 76 G HN 0.512 nan 8.290 nan 0.000 0.514 77 D N 1.227 121.622 120.400 -0.009 0.000 2.388 77 D HA 0.573 5.213 4.640 -0.000 0.000 0.254 77 D C 0.500 176.802 176.300 0.002 0.000 1.111 77 D CA 0.454 54.456 54.000 0.003 0.000 0.993 77 D CB 1.197 41.978 40.800 -0.033 0.000 1.118 77 D HN 0.727 nan 8.370 nan 0.000 0.502 78 E N -1.449 118.771 120.200 0.034 0.000 2.413 78 E HA 0.589 4.939 4.350 -0.000 0.000 0.277 78 E C -1.706 174.910 176.600 0.028 0.000 0.958 78 E CA -0.927 55.462 56.400 -0.019 0.000 0.779 78 E CB 1.733 31.389 29.700 -0.074 0.000 1.278 78 E HN 0.064 nan 8.360 nan 0.000 0.456 79 V N 1.474 121.317 119.914 -0.119 0.000 2.709 79 V HA 0.421 4.541 4.120 -0.000 0.000 0.308 79 V C -1.374 174.535 176.094 -0.308 0.000 1.062 79 V CA -0.651 61.604 62.300 -0.075 0.000 0.901 79 V CB 1.383 33.184 31.823 -0.037 0.000 1.003 79 V HN 0.690 nan 8.190 nan 0.000 0.425 80 W N 2.298 123.199 121.300 -0.665 0.000 2.627 80 W HA 0.816 5.476 4.660 0.000 0.000 0.339 80 W C 0.534 176.900 176.519 -0.255 0.000 1.058 80 W CA 0.050 57.100 57.345 -0.491 0.000 1.223 80 W CB 2.234 31.150 29.460 -0.907 0.000 1.389 80 W HN 0.856 nan 8.180 nan 0.000 0.541 81 G N -0.032 108.854 108.800 0.144 0.000 2.706 81 G HA2 0.581 4.541 3.960 -0.000 0.000 0.307 81 G HA3 0.581 4.541 3.960 -0.000 0.000 0.307 81 G C -2.172 172.650 174.900 -0.131 0.000 1.307 81 G CA -0.781 44.178 45.100 -0.235 0.000 0.790 81 G HN 0.243 nan 8.290 nan 0.000 0.503 82 V N 0.326 120.036 119.914 -0.340 0.000 2.459 82 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 82 V C -0.079 175.724 176.094 -0.486 0.000 1.029 82 V CA -0.653 61.415 62.300 -0.386 0.000 0.874 82 V CB 1.485 33.027 31.823 -0.469 0.000 0.985 82 V HN 0.552 nan 8.190 nan 0.000 0.438 83 V N 4.250 123.914 119.914 -0.417 0.000 2.432 83 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 83 V C -0.684 175.132 176.094 -0.463 0.000 1.043 83 V CA -0.457 61.685 62.300 -0.264 0.000 0.925 83 V CB 1.006 32.805 31.823 -0.040 0.000 0.985 83 V HN 0.879 nan 8.190 nan 0.000 0.466 84 W N 3.907 125.127 121.300 -0.132 0.000 2.573 84 W HA 0.611 5.271 4.660 -0.000 0.000 0.326 84 W C 0.279 176.720 176.519 -0.130 0.000 1.049 84 W CA -0.596 56.713 57.345 -0.060 0.000 1.220 84 W CB 1.588 31.076 29.460 0.047 0.000 1.373 84 W HN 0.401 nan 8.180 nan 0.000 0.507 88 K N 0.132 120.715 120.400 0.305 0.000 2.211 88 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 88 K C 1.746 178.420 176.600 0.122 0.000 1.047 88 K CA 1.641 58.077 56.287 0.247 0.000 0.935 88 K CB -0.044 32.532 32.500 0.127 0.000 0.728 88 K HN 0.618 nan 8.250 nan 0.000 0.452 89 S N 0.525 116.290 115.700 0.107 0.000 2.440 89 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 89 S C 1.223 175.864 174.600 0.069 0.000 1.010 89 S CA 1.469 59.708 58.200 0.064 0.000 0.972 89 S CB -0.370 62.860 63.200 0.050 0.000 0.774 89 S HN 0.363 nan 8.310 nan 0.000 0.501 90 N N 0.695 119.477 118.700 0.136 0.000 2.336 90 N HA 0.357 5.097 4.740 -0.000 0.000 0.189 90 N C 1.217 176.789 175.510 0.104 0.000 1.113 90 N CA 0.019 53.145 53.050 0.126 0.000 0.858 90 N CB -0.125 38.449 38.487 0.145 0.000 0.970 90 N HN 0.300 nan 8.380 nan 0.000 0.471 91 L N 0.555 121.788 121.223 0.015 0.000 2.012 91 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 91 L C 1.792 178.614 176.870 -0.081 0.000 1.073 91 L CA 1.059 55.800 54.840 -0.165 0.000 0.748 91 L CB -0.267 41.605 42.059 -0.312 0.000 0.891 91 L HN 0.284 nan 8.230 nan 0.000 0.431 92 N N -1.029 117.641 118.700 -0.050 0.000 2.244 92 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 92 N C 2.055 177.544 175.510 -0.035 0.000 1.016 92 N CA 1.351 54.379 53.050 -0.037 0.000 0.866 92 N CB -0.185 38.285 38.487 -0.028 0.000 0.980 92 N HN 0.167 nan 8.380 nan 0.000 0.430 93 S N 0.615 116.297 115.700 -0.029 0.000 2.368 93 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 93 S C 1.855 176.409 174.600 -0.077 0.000 1.030 93 S CA 0.547 58.722 58.200 -0.042 0.000 0.999 93 S CB -0.271 62.913 63.200 -0.027 0.000 0.844 93 S HN 0.177 nan 8.310 nan 0.000 0.459 94 L N 2.161 123.341 121.223 -0.072 0.000 2.017 94 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 94 L C 1.783 178.521 176.870 -0.220 0.000 1.073 94 L CA 2.228 56.977 54.840 -0.151 0.000 0.745 94 L CB -1.108 40.909 42.059 -0.071 0.000 0.894 94 L HN 0.214 nan 8.230 nan 0.000 0.432 95 D N -0.493 119.859 120.400 -0.080 0.000 2.116 95 D HA -0.236 4.404 4.640 -0.000 0.000 0.193 95 D C 2.139 178.371 176.300 -0.114 0.000 0.998 95 D CA 1.393 55.363 54.000 -0.051 0.000 0.836 95 D CB -0.210 40.611 40.800 0.035 0.000 0.951 95 D HN 0.425 nan 8.370 nan 0.000 0.449 96 E N 0.719 120.866 120.200 -0.089 0.000 2.077 96 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 96 E C 1.894 178.427 176.600 -0.111 0.000 0.989 96 E CA 1.040 57.394 56.400 -0.076 0.000 0.800 96 E CB -0.013 29.653 29.700 -0.057 0.000 0.746 96 E HN 0.420 nan 8.360 nan 0.000 0.452 97 Q N -0.095 119.609 119.800 -0.160 0.000 2.124 97 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 97 Q C 1.692 177.552 176.000 -0.233 0.000 0.977 97 Q CA 1.143 56.840 55.803 -0.178 0.000 0.850 97 Q CB 0.051 28.666 28.738 -0.205 0.000 0.901 97 Q HN 0.172 nan 8.270 nan 0.000 0.429 98 E N -0.517 119.459 120.200 -0.374 0.000 2.502 98 E HA 0.037 4.387 4.350 -0.000 0.000 0.194 98 E C 0.715 177.237 176.600 -0.130 0.000 1.062 98 E CA 0.590 56.696 56.400 -0.489 0.000 0.867 98 E CB 0.377 29.418 29.700 -1.098 0.000 0.888 98 E HN 0.473 nan 8.360 nan 0.000 0.510 99 G N 1.476 110.241 108.800 -0.058 0.000 2.273 99 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.280 99 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.280 99 G C 1.129 176.078 174.900 0.081 0.000 1.047 99 G CA 0.484 45.606 45.100 0.037 0.000 0.869 99 G HN 0.256 nan 8.290 nan 0.000 0.502 100 V N 0.346 120.298 119.914 0.064 0.000 2.295 100 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 100 V C 2.906 179.048 176.094 0.080 0.000 1.049 100 V CA 2.512 64.880 62.300 0.114 0.000 1.024 100 V CB -0.352 31.553 31.823 0.137 0.000 0.648 100 V HN 0.517 nan 8.190 nan 0.000 0.447 101 K N 0.947 121.377 120.400 0.049 0.000 2.147 101 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 101 K C 2.164 178.785 176.600 0.035 0.000 1.049 101 K CA 1.750 58.059 56.287 0.036 0.000 0.936 101 K CB -0.454 32.058 32.500 0.020 0.000 0.722 101 K HN 0.658 nan 8.250 nan 0.000 0.446 102 S N -0.267 115.455 115.700 0.037 0.000 2.631 102 S HA 0.204 4.674 4.470 -0.000 0.000 0.217 102 S C 0.831 175.456 174.600 0.042 0.000 0.958 102 S CA 0.259 58.479 58.200 0.033 0.000 0.920 102 S CB -0.127 63.089 63.200 0.026 0.000 0.776 102 S HN 0.451 nan 8.310 nan 0.000 0.517 106 V N 2.907 123.037 119.914 0.360 0.000 2.612 106 V HA 0.631 4.751 4.120 -0.000 0.000 0.301 106 V C -0.673 175.589 176.094 0.280 0.000 1.046 106 V CA -0.676 61.784 62.300 0.267 0.000 0.946 106 V CB 1.646 33.572 31.823 0.171 0.000 1.003 106 V HN 0.580 nan 8.190 nan 0.000 0.459 107 V N 7.680 127.688 119.914 0.158 0.000 2.572 107 V HA 0.240 4.360 4.120 -0.000 0.000 0.291 107 V C 0.320 176.369 176.094 -0.074 0.000 1.039 107 V CA 0.363 62.603 62.300 -0.099 0.000 1.055 107 V CB 0.650 32.411 31.823 -0.102 0.000 0.969 107 V HN 0.747 nan 8.190 nan 0.000 0.482 108 I N 1.333 121.820 120.570 -0.138 0.000 2.957 108 I HA 0.763 4.933 4.170 -0.000 0.000 0.310 108 I C -0.422 175.648 176.117 -0.079 0.000 1.063 108 I CA -0.893 60.380 61.300 -0.045 0.000 1.033 108 I CB 2.242 40.261 38.000 0.032 0.000 1.230 108 I HN 0.595 nan 8.210 nan 0.000 0.447 109 E N 3.006 123.180 120.200 -0.043 0.000 2.183 109 E HA 0.654 5.004 4.350 -0.000 0.000 0.271 109 E C -1.431 175.131 176.600 -0.064 0.000 0.919 109 E CA -0.819 55.550 56.400 -0.051 0.000 0.781 109 E CB 2.304 31.981 29.700 -0.039 0.000 1.140 109 E HN 0.664 nan 8.360 nan 0.000 0.402 110 V N 0.465 120.312 119.914 -0.112 0.000 3.078 110 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 110 V C -1.084 174.885 176.094 -0.208 0.000 1.138 110 V CA -1.109 61.076 62.300 -0.192 0.000 1.007 110 V CB 1.864 33.464 31.823 -0.373 0.000 1.045 110 V HN 0.599 nan 8.190 nan 0.000 0.432 111 K N 2.160 122.433 120.400 -0.212 0.000 2.307 111 K HA 0.761 5.081 4.320 -0.000 0.000 0.263 111 K C -0.632 175.790 176.600 -0.297 0.000 0.973 111 K CA -0.599 55.566 56.287 -0.202 0.000 0.846 111 K CB 1.985 34.410 32.500 -0.124 0.000 1.100 111 K HN 0.917 nan 8.250 nan 0.000 0.438 112 V N -0.953 118.759 119.914 -0.338 0.000 3.019 112 V HA 0.918 5.038 4.120 -0.000 0.000 0.317 112 V C -0.715 175.207 176.094 -0.287 0.000 1.094 112 V CA -1.105 60.930 62.300 -0.441 0.000 1.000 112 V CB 1.775 33.177 31.823 -0.701 0.000 1.060 112 V HN 0.733 nan 8.190 nan 0.000 0.443 113 A N 1.641 124.279 122.820 -0.303 0.000 2.319 113 A HA 0.797 5.117 4.320 -0.000 0.000 0.310 113 A C 0.223 177.709 177.584 -0.163 0.000 1.152 113 A CA -0.022 51.893 52.037 -0.203 0.000 0.783 113 A CB 0.943 19.821 19.000 -0.203 0.000 1.184 113 A HN 1.579 nan 8.150 nan 0.000 0.474 114 T N 0.237 114.750 114.554 -0.069 0.000 2.766 114 T HA 0.171 4.521 4.350 -0.000 0.000 0.295 114 T C 0.886 175.620 174.700 0.055 0.000 1.024 114 T CA 0.077 62.180 62.100 0.006 0.000 1.018 114 T CB 0.426 69.296 68.868 0.003 0.000 1.002 114 T HN 0.636 nan 8.240 nan 0.000 0.532 115 Q N -0.177 119.710 119.800 0.145 0.000 2.364 115 Q HA -0.091 4.249 4.340 -0.000 0.000 0.209 115 Q C 1.330 177.377 176.000 0.078 0.000 0.977 115 Q CA 1.181 57.083 55.803 0.164 0.000 0.885 115 Q CB -0.066 28.775 28.738 0.172 0.000 0.941 115 Q HN 0.716 nan 8.270 nan 0.000 0.464 116 E N -0.961 119.264 120.200 0.042 0.000 2.476 116 E HA 0.099 4.449 4.350 -0.000 0.000 0.191 116 E C 0.747 177.352 176.600 0.008 0.000 1.064 116 E CA 0.481 56.892 56.400 0.019 0.000 0.866 116 E CB 0.409 30.112 29.700 0.006 0.000 0.952 116 E HN 0.399 nan 8.360 nan 0.000 0.492 117 G N 1.189 109.992 108.800 0.005 0.000 2.153 117 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.252 117 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.252 117 G C -0.065 174.820 174.900 -0.025 0.000 0.994 117 G CA 0.257 45.348 45.100 -0.015 0.000 0.698 117 G HN 0.253 nan 8.290 nan 0.000 0.521 118 K N 0.482 120.869 120.400 -0.022 0.000 2.249 118 K HA 0.450 4.770 4.320 -0.000 0.000 0.280 118 K C 0.313 176.891 176.600 -0.037 0.000 1.033 118 K CA -0.397 55.877 56.287 -0.022 0.000 0.946 118 K CB 1.325 33.820 32.500 -0.009 0.000 1.005 118 K HN 0.383 nan 8.250 nan 0.000 0.469 119 E N 3.735 123.911 120.200 -0.040 0.000 2.229 119 E HA 0.154 4.504 4.350 -0.000 0.000 0.283 119 E C -0.784 175.790 176.600 -0.044 0.000 1.030 119 E CA -0.566 55.798 56.400 -0.062 0.000 0.836 119 E CB 0.573 30.236 29.700 -0.061 0.000 1.068 119 E HN 0.295 nan 8.360 nan 0.000 0.401 120 I N 3.821 124.352 120.570 -0.066 0.000 2.465 120 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 120 I C -0.077 175.982 176.117 -0.096 0.000 1.014 120 I CA -0.739 60.531 61.300 -0.049 0.000 1.093 120 I CB 1.578 39.569 38.000 -0.015 0.000 1.267 120 I HN 0.482 nan 8.210 nan 0.000 0.431 121 T N 5.154 119.661 114.554 -0.077 0.000 2.771 121 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 121 T C -0.154 174.506 174.700 -0.066 0.000 0.954 121 T CA -0.147 61.906 62.100 -0.079 0.000 1.045 121 T CB 0.543 69.380 68.868 -0.053 0.000 0.917 121 T HN 0.619 nan 8.240 nan 0.000 0.484 122 C N 2.562 121.824 119.300 -0.063 0.000 2.889 122 C HA 0.633 5.093 4.460 -0.000 0.000 0.307 122 C C 0.446 175.464 174.990 0.048 0.000 1.251 122 C CA -1.237 57.789 59.018 0.013 0.000 1.593 122 C CB 1.769 29.529 27.740 0.032 0.000 2.104 122 C HN 0.897 nan 8.230 nan 0.000 0.476 123 R N 1.106 121.697 120.500 0.151 0.000 2.441 123 R HA 0.603 4.943 4.340 -0.000 0.000 0.284 123 R C 0.025 176.422 176.300 0.162 0.000 1.070 123 R CA 0.416 56.572 56.100 0.094 0.000 1.047 123 R CB 0.932 31.311 30.300 0.131 0.000 1.016 123 R HN 0.919 nan 8.270 nan 0.000 0.477 124 S N 1.567 117.236 115.700 -0.053 0.000 2.929 124 S HA 0.569 5.038 4.470 -0.000 0.000 0.311 124 S C -2.031 172.345 174.600 -0.374 0.000 1.213 124 S CA -0.614 57.639 58.200 0.088 0.000 0.908 124 S CB 0.757 64.140 63.200 0.305 0.000 1.287 124 S HN 0.485 nan 8.310 nan 0.000 0.594 125 Y N 0.406 120.895 120.300 0.315 0.000 2.571 125 Y HA 0.685 5.235 4.550 -0.000 0.000 0.341 125 Y C -0.559 175.641 175.900 0.499 0.000 1.076 125 Y CA -0.972 57.304 58.100 0.294 0.000 1.029 125 Y CB 1.665 40.161 38.460 0.060 0.000 1.308 125 Y HN 0.746 nan 8.280 nan 0.000 0.461 129 N N 1.152 119.940 118.700 0.147 0.000 2.621 129 N HA 0.507 5.247 4.740 -0.000 0.000 0.271 129 N C -1.445 174.150 175.510 0.142 0.000 1.181 129 N CA -0.508 52.591 53.050 0.082 0.000 0.805 129 N CB 1.207 39.719 38.487 0.041 0.000 1.351 129 N HN 0.687 nan 8.380 nan 0.000 0.539 130 Y N -0.463 119.817 120.300 -0.032 0.000 2.624 130 Y HA 0.604 5.154 4.550 -0.000 0.000 0.334 130 Y C -1.411 174.481 175.900 -0.014 0.000 1.155 130 Y CA -0.976 57.108 58.100 -0.028 0.000 1.046 130 Y CB 1.040 39.478 38.460 -0.036 0.000 1.316 130 Y HN 0.106 nan 8.280 nan 0.000 0.457 131 E N 1.510 121.775 120.200 0.109 0.000 2.158 131 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 131 E C -1.029 175.693 176.600 0.204 0.000 0.911 131 E CA -1.186 55.227 56.400 0.021 0.000 0.767 131 E CB 2.030 31.748 29.700 0.029 0.000 1.120 131 E HN 0.621 nan 8.360 nan 0.000 0.405 132 S N 1.831 117.619 115.700 0.147 0.000 2.549 132 S HA 0.440 4.910 4.470 -0.000 0.000 0.286 132 S C -0.667 174.056 174.600 0.205 0.000 1.314 132 S CA -0.122 58.247 58.200 0.281 0.000 1.062 132 S CB 0.245 63.569 63.200 0.206 0.000 0.865 132 S HN 0.569 nan 8.310 nan 0.000 0.498 133 A N 5.865 128.824 122.820 0.232 0.000 2.565 133 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 133 A C -3.084 174.604 177.584 0.174 0.000 1.062 133 A CA -1.336 50.800 52.037 0.165 0.000 0.723 133 A CB 1.271 20.349 19.000 0.131 0.000 1.282 133 A HN 0.595 nan 8.150 nan 0.000 0.400 134 P HA 0.333 nan 4.420 nan 0.000 0.272 134 P C -2.715 174.592 177.300 0.011 0.000 1.223 134 P CA -1.019 62.110 63.100 0.048 0.000 0.784 134 P CB 0.024 31.736 31.700 0.020 0.000 0.923 135 P HA 0.007 nan 4.420 nan 0.000 0.274 135 P C 0.180 177.490 177.300 0.017 0.000 1.231 135 P CA 0.061 63.120 63.100 -0.068 0.000 0.790 135 P CB 0.357 31.864 31.700 -0.321 0.000 0.951 136 S N 1.798 117.564 115.700 0.111 0.000 2.584 136 S HA 0.165 4.635 4.470 -0.000 0.000 0.270 136 S C -1.666 173.037 174.600 0.172 0.000 1.346 136 S CA -0.777 57.534 58.200 0.184 0.000 1.018 136 S CB -0.345 63.008 63.200 0.254 0.000 0.899 136 S HN 0.270 nan 8.310 nan 0.000 0.542 137 P HA -0.110 nan 4.420 nan 0.000 0.216 137 P C 1.364 178.756 177.300 0.153 0.000 1.150 137 P CA 1.285 64.458 63.100 0.122 0.000 0.837 137 P CB -0.007 31.761 31.700 0.114 0.000 0.786 138 Q N -2.134 117.823 119.800 0.261 0.000 2.050 138 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 138 Q C 2.123 178.317 176.000 0.322 0.000 0.980 138 Q CA 1.410 57.408 55.803 0.325 0.000 0.840 138 Q CB -1.139 27.870 28.738 0.452 0.000 0.898 138 Q HN 0.256 nan 8.270 nan 0.000 0.424 139 Y N 1.460 121.824 120.300 0.106 0.000 2.145 139 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 139 Y C 2.210 177.971 175.900 -0.232 0.000 1.145 139 Y CA 1.864 59.760 58.100 -0.341 0.000 1.148 139 Y CB -0.195 38.011 38.460 -0.423 0.000 0.981 139 Y HN 0.008 nan 8.280 nan 0.000 0.507 140 K N 0.098 120.426 120.400 -0.120 0.000 2.074 140 K HA -0.294 4.026 4.320 -0.000 0.000 0.209 140 K C 2.222 178.745 176.600 -0.129 0.000 1.048 140 K CA 2.020 58.196 56.287 -0.184 0.000 0.926 140 K CB -0.201 32.220 32.500 -0.131 0.000 0.713 140 K HN 0.095 nan 8.250 nan 0.000 0.444 141 K N 0.926 121.299 120.400 -0.045 0.000 2.025 141 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 141 K C 1.907 178.492 176.600 -0.026 0.000 1.049 141 K CA 1.257 57.537 56.287 -0.011 0.000 0.933 141 K CB -0.236 32.293 32.500 0.047 0.000 0.714 141 K HN 0.120 nan 8.250 nan 0.000 0.438 142 I N 1.116 121.667 120.570 -0.032 0.000 2.127 142 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 142 I C 2.296 178.346 176.117 -0.111 0.000 1.075 142 I CA 1.376 62.657 61.300 -0.033 0.000 1.334 142 I CB -0.867 37.145 38.000 0.020 0.000 1.040 142 I HN 0.179 nan 8.210 nan 0.000 0.405 143 I N 0.343 120.765 120.570 -0.247 0.000 2.118 143 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 143 I C 1.820 177.894 176.117 -0.072 0.000 1.070 143 I CA 0.858 62.042 61.300 -0.193 0.000 1.327 143 I CB -0.337 37.507 38.000 -0.261 0.000 1.034 143 I HN 0.235 nan 8.210 nan 0.000 0.405 147 A N 1.107 123.957 122.820 0.049 0.000 1.908 147 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 147 A C 2.050 179.651 177.584 0.028 0.000 1.181 147 A CA 2.481 54.558 52.037 0.067 0.000 0.627 147 A CB -0.433 18.625 19.000 0.095 0.000 0.818 147 A HN 0.393 nan 8.150 nan 0.000 0.445 148 K N -0.282 120.124 120.400 0.009 0.000 2.025 148 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 148 K C 2.120 178.707 176.600 -0.022 0.000 1.049 148 K CA 1.597 57.877 56.287 -0.012 0.000 0.933 148 K CB -0.229 32.263 32.500 -0.013 0.000 0.714 148 K HN 0.607 nan 8.250 nan 0.000 0.438 149 E N 0.513 120.706 120.200 -0.012 0.000 2.097 149 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 149 E C 0.657 177.214 176.600 -0.071 0.000 1.000 149 E CA 1.701 58.084 56.400 -0.028 0.000 0.804 149 E CB -0.023 29.679 29.700 0.003 0.000 0.740 149 E HN 0.422 nan 8.360 nan 0.000 0.454 150 N N -0.872 117.799 118.700 -0.049 0.000 2.268 150 N HA 0.152 4.892 4.740 -0.000 0.000 0.204 150 N C 0.044 175.522 175.510 -0.053 0.000 1.124 150 N CA 0.382 53.376 53.050 -0.092 0.000 0.838 150 N CB 1.181 39.681 38.487 0.022 0.000 0.994 150 N HN 0.264 nan 8.380 nan 0.000 0.489 151 G N 0.997 109.763 108.800 -0.057 0.000 2.272 151 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 151 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 151 G C -0.143 174.713 174.900 -0.072 0.000 1.067 151 G CA -0.275 44.787 45.100 -0.065 0.000 0.902 151 G HN 0.120 nan 8.290 nan 0.000 0.500 152 L N 0.361 121.550 121.223 -0.057 0.000 2.483 152 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 152 L C -1.252 175.459 176.870 -0.265 0.000 1.220 152 L CA -1.361 53.399 54.840 -0.133 0.000 0.833 152 L CB -0.069 41.997 42.059 0.011 0.000 1.102 152 L HN 0.018 nan 8.230 nan 0.000 0.490 153 P HA -0.078 nan 4.420 nan 0.000 0.266 153 P C 0.816 177.976 177.300 -0.233 0.000 1.193 153 P CA -0.203 62.609 63.100 -0.479 0.000 0.770 153 P CB 0.430 31.645 31.700 -0.808 0.000 0.836 154 L N 2.564 123.694 121.223 -0.155 0.000 2.079 154 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 154 L C 1.813 178.645 176.870 -0.063 0.000 1.081 154 L CA 2.224 57.011 54.840 -0.088 0.000 0.752 154 L CB -1.270 40.747 42.059 -0.071 0.000 0.896 154 L HN 0.426 nan 8.230 nan 0.000 0.433 155 E N -1.426 118.737 120.200 -0.062 0.000 2.110 155 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 155 E C 1.946 178.556 176.600 0.017 0.000 0.988 155 E CA 1.242 57.632 56.400 -0.016 0.000 0.804 155 E CB -0.415 29.287 29.700 0.004 0.000 0.745 155 E HN 0.470 nan 8.360 nan 0.000 0.458 156 Y N 1.299 121.517 120.300 -0.138 0.000 2.243 156 Y HA -0.130 4.420 4.550 -0.000 0.000 0.293 156 Y C 2.018 177.894 175.900 -0.040 0.000 1.124 156 Y CA 1.480 59.534 58.100 -0.077 0.000 1.159 156 Y CB 0.016 38.372 38.460 -0.174 0.000 1.008 156 Y HN -0.001 nan 8.280 nan 0.000 0.527 157 Q N -0.057 119.733 119.800 -0.018 0.000 2.112 157 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 157 Q C 1.961 177.901 176.000 -0.100 0.000 0.987 157 Q CA 1.696 57.460 55.803 -0.066 0.000 0.858 157 Q CB -0.157 28.562 28.738 -0.032 0.000 0.905 157 Q HN 0.479 nan 8.270 nan 0.000 0.420 158 E N 0.955 121.108 120.200 -0.078 0.000 2.077 158 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 158 E C 1.802 178.349 176.600 -0.088 0.000 0.989 158 E CA 1.074 57.434 56.400 -0.066 0.000 0.800 158 E CB -0.063 29.612 29.700 -0.041 0.000 0.746 158 E HN 0.343 nan 8.360 nan 0.000 0.452 159 K N 0.378 120.700 120.400 -0.131 0.000 2.057 159 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 159 K C 2.394 178.887 176.600 -0.179 0.000 1.050 159 K CA 0.732 56.929 56.287 -0.149 0.000 0.935 159 K CB -0.193 32.195 32.500 -0.185 0.000 0.715 159 K HN 0.097 nan 8.250 nan 0.000 0.439 160 L N 0.982 122.044 121.223 -0.270 0.000 2.083 160 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 160 L C 2.154 178.959 176.870 -0.109 0.000 1.083 160 L CA 1.375 56.105 54.840 -0.184 0.000 0.752 160 L CB -0.339 41.609 42.059 -0.184 0.000 0.899 160 L HN 0.081 nan 8.230 nan 0.000 0.433 161 K N 0.109 120.452 120.400 -0.094 0.000 2.211 161 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 161 K C 2.027 178.594 176.600 -0.056 0.000 1.050 161 K CA 1.079 57.327 56.287 -0.065 0.000 0.945 161 K CB -0.148 32.321 32.500 -0.051 0.000 0.732 161 K HN 0.277 nan 8.250 nan 0.000 0.451 162 A N 0.889 123.676 122.820 -0.056 0.000 2.169 162 A HA 0.085 4.405 4.320 -0.000 0.000 0.212 162 A C 0.724 178.287 177.584 -0.036 0.000 1.153 162 A CA -0.016 51.998 52.037 -0.038 0.000 0.756 162 A CB -0.311 18.671 19.000 -0.030 0.000 0.813 162 A HN 0.130 nan 8.150 nan 0.000 0.471 163 I N 1.518 122.056 120.570 -0.054 0.000 2.741 163 I HA -0.068 4.102 4.170 -0.000 0.000 0.288 163 I C 0.748 176.820 176.117 -0.075 0.000 1.192 163 I CA 0.120 61.381 61.300 -0.065 0.000 1.426 163 I CB 0.450 38.375 38.000 -0.126 0.000 1.367 163 I HN 0.428 nan 8.210 nan 0.000 0.563 164 E N 10.099 130.270 120.200 -0.048 0.000 2.265 164 E HA 0.201 4.551 4.350 -0.000 0.000 0.272 164 E C -2.246 174.320 176.600 -0.056 0.000 1.067 164 E CA -1.557 54.823 56.400 -0.033 0.000 0.900 164 E CB 0.662 30.360 29.700 -0.003 0.000 1.017 164 E HN 0.274 nan 8.360 nan 0.000 0.431 165 P HA 0.034 nan 4.420 nan 0.000 0.277 165 P C -0.694 176.611 177.300 0.008 0.000 1.271 165 P CA -0.521 62.557 63.100 -0.036 0.000 0.795 165 P CB 0.518 32.215 31.700 -0.006 0.000 1.101 166 N N 0.235 118.957 118.700 0.037 0.000 2.322 166 N HA -0.014 4.726 4.740 -0.000 0.000 0.270 166 N C -0.114 175.450 175.510 0.090 0.000 1.286 166 N CA -0.144 52.948 53.050 0.071 0.000 0.948 166 N CB -0.729 37.813 38.487 0.092 0.000 1.164 166 N HN 0.354 nan 8.380 nan 0.000 0.551 167 D N -3.444 117.017 120.400 0.101 0.000 2.615 167 D HA 0.051 4.691 4.640 -0.000 0.000 0.236 167 D C -0.556 175.814 176.300 0.116 0.000 1.233 167 D CA -0.602 53.450 54.000 0.086 0.000 0.829 167 D CB -0.850 39.982 40.800 0.052 0.000 1.024 167 D HN 0.455 nan 8.370 nan 0.000 0.490 168 Y N 1.876 122.198 120.300 0.037 0.000 2.712 168 Y HA 0.168 4.718 4.550 -0.000 0.000 0.333 168 Y C 1.255 177.166 175.900 0.018 0.000 1.225 168 Y CA 0.690 58.809 58.100 0.032 0.000 1.499 168 Y CB 0.976 39.476 38.460 0.066 0.000 1.288 168 Y HN 0.169 nan 8.280 nan 0.000 0.575 169 T N 1.297 115.520 114.554 -0.552 0.000 3.087 169 T HA 0.375 4.725 4.350 -0.000 0.000 0.283 169 T C 0.750 175.102 174.700 -0.580 0.000 0.956 169 T CA 0.083 61.938 62.100 -0.408 0.000 0.894 169 T CB -0.358 68.388 68.868 -0.203 0.000 1.160 169 T HN 0.751 nan 8.240 nan 0.000 0.532 170 G N 1.284 109.359 108.800 -1.208 0.000 2.489 170 G HA2 0.584 4.544 3.960 -0.000 0.000 0.271 170 G HA3 0.584 4.544 3.960 -0.000 0.000 0.271 170 G C -0.610 174.010 174.900 -0.467 0.000 1.427 170 G CA -0.775 43.816 45.100 -0.848 0.000 1.057 170 G HN 0.392 nan 8.290 nan 0.000 0.532 171 K N -1.603 118.726 120.400 -0.118 0.000 2.238 171 K HA 0.575 4.895 4.320 -0.000 0.000 0.239 171 K C 0.100 176.817 176.600 0.194 0.000 0.987 171 K CA -0.752 55.568 56.287 0.055 0.000 0.857 171 K CB 2.213 34.720 32.500 0.011 0.000 1.154 171 K HN 0.412 nan 8.250 nan 0.000 0.439 172 V N -1.846 118.178 119.914 0.182 0.000 3.302 172 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 172 V C 0.118 176.235 176.094 0.039 0.000 1.209 172 V CA -1.021 61.367 62.300 0.147 0.000 1.032 172 V CB 1.247 33.133 31.823 0.106 0.000 1.219 172 V HN 0.920 nan 8.190 nan 0.000 0.469 173 S N -1.025 114.645 115.700 -0.051 0.000 2.550 173 S HA -0.000 4.470 4.470 -0.000 0.000 0.285 173 S C 0.868 175.452 174.600 -0.028 0.000 1.326 173 S CA 0.895 59.060 58.200 -0.059 0.000 1.037 173 S CB -0.032 63.094 63.200 -0.123 0.000 0.838 173 S HN 0.853 nan 8.310 nan 0.000 0.519 174 E N 1.459 121.648 120.200 -0.018 0.000 2.097 174 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 174 E C 2.066 178.664 176.600 -0.003 0.000 1.000 174 E CA 1.927 58.324 56.400 -0.005 0.000 0.804 174 E CB -0.136 29.560 29.700 -0.006 0.000 0.740 174 E HN 0.858 nan 8.360 nan 0.000 0.454 175 E N 0.153 120.344 120.200 -0.015 0.000 2.051 175 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 175 E C 2.143 178.749 176.600 0.010 0.000 0.991 175 E CA 1.066 57.462 56.400 -0.006 0.000 0.799 175 E CB -0.094 29.595 29.700 -0.020 0.000 0.748 175 E HN 0.302 nan 8.360 nan 0.000 0.449 176 I N 1.252 121.817 120.570 -0.008 0.000 2.202 176 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 176 I C 2.350 178.513 176.117 0.077 0.000 1.091 176 I CA 0.869 62.194 61.300 0.042 0.000 1.368 176 I CB -0.172 37.813 38.000 -0.024 0.000 1.058 176 I HN 0.002 nan 8.210 nan 0.000 0.410 177 E N 0.849 121.082 120.200 0.054 0.000 2.118 177 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 177 E C 1.692 178.323 176.600 0.052 0.000 0.992 177 E CA 1.291 57.728 56.400 0.062 0.000 0.804 177 E CB -0.329 29.399 29.700 0.046 0.000 0.741 177 E HN 0.500 nan 8.360 nan 0.000 0.458 178 D N 0.417 120.842 120.400 0.041 0.000 2.123 178 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 178 D C 2.173 178.500 176.300 0.043 0.000 0.976 178 D CA 0.485 54.506 54.000 0.035 0.000 0.831 178 D CB -0.265 40.551 40.800 0.026 0.000 0.974 178 D HN 0.210 nan 8.370 nan 0.000 0.469 179 I N 0.881 121.484 120.570 0.055 0.000 2.151 179 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 179 I C 2.420 178.577 176.117 0.066 0.000 1.080 179 I CA 0.945 62.283 61.300 0.064 0.000 1.339 179 I CB -0.307 37.743 38.000 0.084 0.000 1.039 179 I HN -0.027 nan 8.210 nan 0.000 0.409 180 I N 0.638 121.256 120.570 0.080 0.000 2.226 180 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 180 I C 2.578 178.726 176.117 0.052 0.000 1.100 180 I CA 1.565 62.910 61.300 0.076 0.000 1.374 180 I CB -0.366 37.692 38.000 0.097 0.000 1.057 180 I HN 0.189 nan 8.210 nan 0.000 0.413 181 K N 1.024 121.451 120.400 0.045 0.000 2.026 181 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 181 K C 2.094 178.710 176.600 0.027 0.000 1.048 181 K CA 1.447 57.754 56.287 0.032 0.000 0.929 181 K CB -0.058 32.459 32.500 0.028 0.000 0.713 181 K HN 0.229 nan 8.250 nan 0.000 0.439 182 K N 0.367 120.784 120.400 0.028 0.000 2.103 182 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 182 K C 1.379 177.992 176.600 0.021 0.000 1.048 182 K CA 1.099 57.400 56.287 0.023 0.000 0.930 182 K CB -0.370 32.146 32.500 0.025 0.000 0.716 182 K HN 0.177 nan 8.250 nan 0.000 0.444 183 G N 0.000 108.815 108.800 0.026 0.000 5.446 183 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 183 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 183 G CA 0.000 45.113 45.100 0.022 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925