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 2o73_1_A DATA FIRST_RESID 2 DATA SEQUENCE DINVVNALAY EDFVKLFGNV VEKCPLISAA IWSYRPFKDL ADIEARISEF DATA SEQUENCE IHSLPDSGKE GILRCHPDLA GRDLQSGTLT PESQEEQSQA GMTTLDSAEI DATA SEQUENCE VHMYRLNSEY KERFGFPFVI CARLNNKADI VRQLSERLKN RRTAELECAI DATA SEQUENCE EEVKKICSLR LHSIV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.350 176.300 0.083 0.000 2.045 2 D CA 0.000 54.035 54.000 0.058 0.000 0.868 2 D CB 0.000 40.831 40.800 0.052 0.000 0.688 3 I N 3.897 124.515 120.570 0.079 0.000 2.454 3 I HA -0.072 4.074 4.170 -0.040 0.000 0.254 3 I C 1.644 177.833 176.117 0.120 0.000 1.156 3 I CA 1.510 62.875 61.300 0.109 0.000 1.433 3 I CB -0.286 37.771 38.000 0.095 0.000 1.082 3 I HN 0.445 nan 8.210 nan 0.000 0.432 4 N N -0.684 118.067 118.700 0.085 0.000 2.104 4 N HA -0.214 4.501 4.740 -0.040 0.000 0.190 4 N C 2.006 177.573 175.510 0.094 0.000 1.024 4 N CA 1.440 54.534 53.050 0.073 0.000 0.853 4 N CB -0.194 38.323 38.487 0.050 0.000 1.008 4 N HN 0.354 nan 8.380 nan 0.000 0.424 5 V N 0.674 120.650 119.914 0.104 0.000 2.453 5 V HA -0.120 3.976 4.120 -0.040 0.000 0.247 5 V C 1.974 178.180 176.094 0.186 0.000 1.048 5 V CA 1.264 63.635 62.300 0.119 0.000 1.049 5 V CB -0.154 31.727 31.823 0.097 0.000 0.672 5 V HN 0.068 nan 8.190 nan 0.000 0.457 6 V N 1.233 121.287 119.914 0.235 0.000 2.343 6 V HA -0.207 3.889 4.120 -0.040 0.000 0.247 6 V C 2.391 178.723 176.094 0.397 0.000 1.051 6 V CA 2.406 64.935 62.300 0.380 0.000 1.036 6 V CB -1.043 31.013 31.823 0.388 0.000 0.654 6 V HN 0.601 nan 8.190 nan 0.000 0.451 7 N N 0.257 119.113 118.700 0.261 0.000 2.453 7 N HA -0.051 4.665 4.740 -0.040 0.000 0.183 7 N C 1.516 177.081 175.510 0.092 0.000 1.041 7 N CA 1.339 54.473 53.050 0.139 0.000 0.900 7 N CB -0.133 38.384 38.487 0.050 0.000 0.961 7 N HN 0.535 nan 8.380 nan 0.000 0.443 8 A N -0.023 122.885 122.820 0.147 0.000 2.220 8 A HA 0.220 4.516 4.320 -0.040 0.000 0.211 8 A C 0.801 178.502 177.584 0.195 0.000 1.176 8 A CA -0.277 51.836 52.037 0.126 0.000 0.834 8 A CB 0.009 19.065 19.000 0.094 0.000 0.868 8 A HN 0.118 nan 8.150 nan 0.000 0.488 9 L N 0.883 122.286 121.223 0.299 0.000 2.485 9 L HA 0.261 4.577 4.340 -0.040 0.000 0.275 9 L C 0.995 178.123 176.870 0.430 0.000 1.207 9 L CA -0.370 54.681 54.840 0.351 0.000 0.855 9 L CB 0.398 42.748 42.059 0.485 0.000 1.114 9 L HN 0.313 nan 8.230 nan 0.000 0.485 10 A N 2.938 125.898 122.820 0.234 0.000 2.386 10 A HA 0.123 4.419 4.320 -0.040 0.000 0.248 10 A C 0.750 178.261 177.584 -0.121 0.000 1.082 10 A CA -0.159 51.935 52.037 0.095 0.000 0.789 10 A CB 0.025 18.954 19.000 -0.118 0.000 1.025 10 A HN 0.820 nan 8.150 nan 0.000 0.490 11 Y N -0.396 119.526 120.300 -0.629 0.000 2.256 11 Y HA -0.195 4.332 4.550 -0.038 0.000 0.288 11 Y C 1.610 177.245 175.900 -0.442 0.000 1.155 11 Y CA 1.795 59.130 58.100 -1.275 0.000 1.203 11 Y CB -0.560 36.707 38.460 -1.988 0.000 0.980 11 Y HN 0.758 nan 8.280 nan 0.000 0.530 12 E N 0.566 120.382 120.200 -0.639 0.000 2.118 12 E HA -0.184 4.141 4.350 -0.040 0.000 0.195 12 E C 1.520 178.058 176.600 -0.103 0.000 0.992 12 E CA 1.380 57.614 56.400 -0.276 0.000 0.804 12 E CB -0.138 29.346 29.700 -0.359 0.000 0.741 12 E HN 0.615 nan 8.360 nan 0.000 0.458 13 D N -0.127 120.226 120.400 -0.078 0.000 2.183 13 D HA -0.087 4.528 4.640 -0.040 0.000 0.205 13 D C 1.638 177.994 176.300 0.094 0.000 0.962 13 D CA 0.461 54.464 54.000 0.005 0.000 0.849 13 D CB -0.223 40.593 40.800 0.027 0.000 0.978 13 D HN 0.082 nan 8.370 nan 0.000 0.488 14 F N 1.697 121.685 119.950 0.063 0.000 2.134 14 F HA -0.210 4.291 4.527 -0.043 0.000 0.299 14 F C 2.165 178.091 175.800 0.209 0.000 1.097 14 F CA 1.070 59.222 58.000 0.253 0.000 1.264 14 F CB -0.070 39.150 39.000 0.366 0.000 1.001 14 F HN -0.242 nan 8.300 nan 0.000 0.479 15 V N 0.034 120.101 119.914 0.256 0.000 2.427 15 V HA -0.272 3.824 4.120 -0.040 0.000 0.248 15 V C 2.331 178.428 176.094 0.005 0.000 1.051 15 V CA 2.033 64.417 62.300 0.140 0.000 1.048 15 V CB -0.663 31.233 31.823 0.121 0.000 0.666 15 V HN 0.178 nan 8.190 nan 0.000 0.456 16 K N 0.028 120.412 120.400 -0.027 0.000 2.063 16 K HA -0.177 4.119 4.320 -0.040 0.000 0.208 16 K C 1.910 178.411 176.600 -0.165 0.000 1.048 16 K CA 1.560 57.799 56.287 -0.080 0.000 0.928 16 K CB -0.424 32.032 32.500 -0.073 0.000 0.713 16 K HN 0.367 nan 8.250 nan 0.000 0.442 17 L N -1.068 119.990 121.223 -0.275 0.000 2.162 17 L HA 0.136 4.452 4.340 -0.040 0.000 0.205 17 L C 1.057 177.501 176.870 -0.711 0.000 1.086 17 L CA 1.583 56.094 54.840 -0.548 0.000 0.778 17 L CB -0.027 41.561 42.059 -0.785 0.000 0.928 17 L HN 0.097 nan 8.230 nan 0.000 0.446 18 F N -1.018 118.734 119.950 -0.330 0.000 2.682 18 F HA 0.387 4.892 4.527 -0.036 0.000 0.308 18 F C 2.181 177.863 175.800 -0.196 0.000 1.093 18 F CA 0.223 58.018 58.000 -0.342 0.000 1.244 18 F CB -0.630 37.979 39.000 -0.652 0.000 1.052 18 F HN 0.036 nan 8.300 nan 0.000 0.573 19 G N -0.164 108.625 108.800 -0.018 0.000 2.527 19 G HA2 -0.278 3.658 3.960 -0.040 0.000 0.219 19 G HA3 -0.278 3.658 3.960 -0.040 0.000 0.219 19 G C 1.229 176.123 174.900 -0.010 0.000 1.117 19 G CA 0.733 45.836 45.100 0.004 0.000 0.759 19 G HN 0.415 nan 8.290 nan 0.000 0.556 20 N N 0.000 118.685 118.700 -0.025 0.000 2.291 20 N HA 0.074 4.789 4.740 -0.040 0.000 0.244 20 N C 1.962 177.462 175.510 -0.015 0.000 1.216 20 N CA 0.204 53.236 53.050 -0.031 0.000 0.879 20 N CB 0.745 39.204 38.487 -0.046 0.000 1.167 20 N HN 0.151 nan 8.380 nan 0.000 0.515 21 V N -1.760 118.163 119.914 0.015 0.000 2.667 21 V HA 0.105 4.201 4.120 -0.040 0.000 0.252 21 V C 0.718 176.829 176.094 0.029 0.000 1.065 21 V CA 0.786 63.105 62.300 0.033 0.000 1.083 21 V CB -0.260 31.600 31.823 0.062 0.000 0.692 21 V HN -0.109 nan 8.190 nan 0.000 0.468 22 V N 1.687 121.613 119.914 0.019 0.000 2.357 22 V HA 0.417 4.513 4.120 -0.040 0.000 0.284 22 V C 0.042 176.098 176.094 -0.063 0.000 1.018 22 V CA -0.694 61.619 62.300 0.021 0.000 0.841 22 V CB 1.076 32.931 31.823 0.053 0.000 0.991 22 V HN 0.522 nan 8.190 nan 0.000 0.437 23 E N 5.075 125.162 120.200 -0.188 0.000 2.694 23 E HA -0.042 4.284 4.350 -0.040 0.000 0.250 23 E C 0.622 177.066 176.600 -0.260 0.000 0.963 23 E CA 0.642 56.849 56.400 -0.322 0.000 0.949 23 E CB -0.137 29.154 29.700 -0.682 0.000 0.911 23 E HN 0.581 nan 8.360 nan 0.000 0.500 24 K N 2.340 122.655 120.400 -0.141 0.000 3.020 24 K HA -0.221 4.075 4.320 -0.040 0.000 0.266 24 K C -0.800 175.770 176.600 -0.050 0.000 1.067 24 K CA 0.829 57.066 56.287 -0.084 0.000 0.780 24 K CB -2.217 30.235 32.500 -0.081 0.000 1.220 24 K HN 0.490 nan 8.250 nan 0.000 0.483 25 C N 0.422 119.698 119.300 -0.040 0.000 3.163 25 C HA 0.159 4.594 4.460 -0.040 0.000 0.228 25 C C -0.688 174.305 174.990 0.005 0.000 1.593 25 C CA -1.098 57.919 59.018 -0.002 0.000 1.489 25 C CB 0.184 27.937 27.740 0.020 0.000 2.294 25 C HN 0.318 nan 8.230 nan 0.000 0.508 26 P HA -0.156 nan 4.420 nan 0.000 0.221 26 P C 1.624 178.931 177.300 0.012 0.000 1.145 26 P CA 0.953 64.061 63.100 0.012 0.000 0.795 26 P CB 0.259 31.965 31.700 0.009 0.000 0.775 27 L N -0.178 121.047 121.223 0.004 0.000 2.079 27 L HA -0.159 4.156 4.340 -0.040 0.000 0.210 27 L C 2.398 179.196 176.870 -0.119 0.000 1.081 27 L CA 1.793 56.623 54.840 -0.016 0.000 0.752 27 L CB -1.147 40.934 42.059 0.036 0.000 0.896 27 L HN -0.175 nan 8.230 nan 0.000 0.433 28 I N -0.605 119.887 120.570 -0.130 0.000 2.202 28 I HA -0.261 3.884 4.170 -0.040 0.000 0.242 28 I C 2.703 178.717 176.117 -0.173 0.000 1.091 28 I CA 1.308 62.417 61.300 -0.319 0.000 1.368 28 I CB -0.771 37.169 38.000 -0.100 0.000 1.058 28 I HN 0.511 nan 8.210 nan 0.000 0.410 29 S N 1.836 117.541 115.700 0.008 0.000 2.353 29 S HA -0.227 4.219 4.470 -0.040 0.000 0.222 29 S C 2.326 177.118 174.600 0.321 0.000 1.035 29 S CA 1.143 59.458 58.200 0.193 0.000 1.025 29 S CB -0.728 62.575 63.200 0.173 0.000 0.902 29 S HN 0.400 nan 8.310 nan 0.000 0.440 30 A N 2.562 125.482 122.820 0.168 0.000 1.892 30 A HA 0.107 4.403 4.320 -0.040 0.000 0.218 30 A C 2.645 180.272 177.584 0.071 0.000 1.188 30 A CA 2.482 54.588 52.037 0.115 0.000 0.631 30 A CB -1.740 17.267 19.000 0.011 0.000 0.822 30 A HN 1.077 nan 8.150 nan 0.000 0.447 31 A N 0.629 123.412 122.820 -0.061 0.000 1.865 31 A HA -0.162 4.133 4.320 -0.040 0.000 0.217 31 A C 2.161 179.788 177.584 0.072 0.000 1.191 31 A CA 1.861 53.841 52.037 -0.096 0.000 0.623 31 A CB -0.956 17.743 19.000 -0.502 0.000 0.826 31 A HN 1.120 nan 8.150 nan 0.000 0.444 32 I N -4.474 116.180 120.570 0.140 0.000 2.614 32 I HA -0.147 3.998 4.170 -0.040 0.000 0.258 32 I C 2.219 178.569 176.117 0.388 0.000 1.189 32 I CA 1.411 62.944 61.300 0.390 0.000 1.462 32 I CB -0.424 37.763 38.000 0.313 0.000 1.092 32 I HN 0.505 nan 8.210 nan 0.000 0.442 33 W N 2.324 123.591 121.300 -0.056 0.000 2.341 33 W HA -0.210 4.423 4.660 -0.046 0.000 0.283 33 W C 2.410 178.744 176.519 -0.307 0.000 1.215 33 W CA 1.977 59.105 57.345 -0.362 0.000 1.211 33 W CB -0.145 29.041 29.460 -0.457 0.000 1.131 33 W HN 0.091 nan 8.180 nan 0.000 0.552 34 S N -0.774 114.848 115.700 -0.131 0.000 2.440 34 S HA -0.223 4.222 4.470 -0.040 0.000 0.238 34 S C 0.888 175.117 174.600 -0.619 0.000 1.010 34 S CA 1.302 59.245 58.200 -0.430 0.000 0.972 34 S CB -0.544 62.350 63.200 -0.510 0.000 0.774 34 S HN 0.409 nan 8.310 nan 0.000 0.501 35 Y N 1.708 121.838 120.300 -0.284 0.000 2.468 35 Y HA 0.219 4.746 4.550 -0.038 0.000 0.268 35 Y C 1.052 176.582 175.900 -0.617 0.000 1.177 35 Y CA -0.627 57.291 58.100 -0.302 0.000 1.265 35 Y CB -0.289 38.115 38.460 -0.094 0.000 1.103 35 Y HN 0.195 nan 8.280 nan 0.000 0.522 36 R N 1.969 121.945 120.500 -0.873 0.000 2.784 36 R HA 0.192 4.507 4.340 -0.040 0.000 0.266 36 R C -2.458 173.472 176.300 -0.616 0.000 1.044 36 R CA -1.377 54.053 56.100 -1.117 0.000 1.151 36 R CB -0.673 28.916 30.300 -1.186 0.000 1.037 36 R HN -0.045 nan 8.270 nan 0.000 0.478 37 P HA 0.086 nan 4.420 nan 0.000 0.275 37 P C -1.051 175.982 177.300 -0.446 0.000 1.228 37 P CA -0.192 62.636 63.100 -0.454 0.000 0.786 37 P CB 0.389 31.960 31.700 -0.215 0.000 0.927 38 F N 1.074 120.981 119.950 -0.071 0.000 2.410 38 F HA 0.281 4.779 4.527 -0.048 0.000 0.348 38 F C 2.070 177.851 175.800 -0.032 0.000 1.106 38 F CA -0.432 57.541 58.000 -0.045 0.000 1.163 38 F CB 0.862 39.840 39.000 -0.037 0.000 1.129 38 F HN 0.276 nan 8.300 nan 0.000 0.516 39 K N 0.610 121.094 120.400 0.140 0.000 2.063 39 K HA -0.154 4.141 4.320 -0.040 0.000 0.208 39 K C -0.397 176.249 176.600 0.077 0.000 1.048 39 K CA 1.844 58.176 56.287 0.075 0.000 0.928 39 K CB -0.088 32.441 32.500 0.048 0.000 0.713 39 K HN 0.866 nan 8.250 nan 0.000 0.442 40 D N -3.349 117.102 120.400 0.084 0.000 2.725 40 D HA -0.051 4.565 4.640 -0.040 0.000 0.292 40 D C 0.249 176.541 176.300 -0.013 0.000 1.288 40 D CA -0.712 53.310 54.000 0.037 0.000 0.784 40 D CB 0.082 40.895 40.800 0.020 0.000 1.308 40 D HN -0.177 nan 8.370 nan 0.000 0.429 41 L N 0.689 121.877 121.223 -0.059 0.000 2.089 41 L HA -0.037 4.279 4.340 -0.040 0.000 0.213 41 L C 2.124 178.920 176.870 -0.123 0.000 1.079 41 L CA 2.899 57.655 54.840 -0.139 0.000 0.758 41 L CB -1.071 40.880 42.059 -0.179 0.000 0.891 41 L HN 0.683 nan 8.230 nan 0.000 0.433 42 A N -1.230 121.556 122.820 -0.057 0.000 1.930 42 A HA -0.232 4.064 4.320 -0.040 0.000 0.217 42 A C 2.100 179.663 177.584 -0.035 0.000 1.175 42 A CA 1.623 53.640 52.037 -0.033 0.000 0.627 42 A CB -0.794 18.203 19.000 -0.005 0.000 0.815 42 A HN 0.551 nan 8.150 nan 0.000 0.443 43 D N 0.241 120.632 120.400 -0.015 0.000 2.117 43 D HA -0.129 4.487 4.640 -0.040 0.000 0.197 43 D C 1.790 178.077 176.300 -0.020 0.000 0.987 43 D CA 1.244 55.262 54.000 0.029 0.000 0.829 43 D CB -0.267 40.607 40.800 0.122 0.000 0.961 43 D HN 0.480 nan 8.370 nan 0.000 0.460 44 I N 0.677 121.130 120.570 -0.194 0.000 2.151 44 I HA -0.253 3.892 4.170 -0.040 0.000 0.243 44 I C 2.344 178.329 176.117 -0.220 0.000 1.080 44 I CA 1.277 62.313 61.300 -0.439 0.000 1.339 44 I CB -0.325 37.275 38.000 -0.666 0.000 1.039 44 I HN 0.119 nan 8.210 nan 0.000 0.409 45 E N 0.727 120.838 120.200 -0.148 0.000 2.106 45 E HA -0.182 4.144 4.350 -0.040 0.000 0.192 45 E C 2.326 178.898 176.600 -0.047 0.000 0.984 45 E CA 1.191 57.542 56.400 -0.081 0.000 0.806 45 E CB -0.109 29.562 29.700 -0.048 0.000 0.750 45 E HN 0.520 nan 8.360 nan 0.000 0.458 46 A N 1.624 124.417 122.820 -0.044 0.000 1.898 46 A HA -0.153 4.143 4.320 -0.040 0.000 0.216 46 A C 2.077 179.642 177.584 -0.032 0.000 1.181 46 A CA 0.961 52.977 52.037 -0.035 0.000 0.620 46 A CB -0.201 18.780 19.000 -0.030 0.000 0.819 46 A HN 0.020 nan 8.150 nan 0.000 0.442 47 R N -0.301 120.182 120.500 -0.029 0.000 2.092 47 R HA 0.007 4.323 4.340 -0.040 0.000 0.231 47 R C 2.002 178.326 176.300 0.039 0.000 1.119 47 R CA 1.227 57.309 56.100 -0.031 0.000 0.970 47 R CB -0.856 29.466 30.300 0.037 0.000 0.864 47 R HN 0.642 nan 8.270 nan 0.000 0.440 48 I N 0.332 120.919 120.570 0.029 0.000 2.142 48 I HA -0.298 3.848 4.170 -0.040 0.000 0.240 48 I C 2.609 178.794 176.117 0.114 0.000 1.078 48 I CA 1.418 62.760 61.300 0.070 0.000 1.343 48 I CB -0.405 37.605 38.000 0.016 0.000 1.046 48 I HN 0.134 nan 8.210 nan 0.000 0.405 49 S N 0.420 116.152 115.700 0.053 0.000 2.359 49 S HA -0.253 4.192 4.470 -0.040 0.000 0.224 49 S C 1.897 176.537 174.600 0.068 0.000 1.035 49 S CA 1.883 60.107 58.200 0.041 0.000 1.018 49 S CB -0.271 62.920 63.200 -0.016 0.000 0.876 49 S HN 0.439 nan 8.310 nan 0.000 0.448 50 E N -0.580 119.651 120.200 0.052 0.000 2.106 50 E HA -0.102 4.224 4.350 -0.040 0.000 0.192 50 E C 1.760 178.425 176.600 0.107 0.000 0.984 50 E CA 1.205 57.638 56.400 0.054 0.000 0.806 50 E CB -0.267 29.423 29.700 -0.016 0.000 0.750 50 E HN 0.653 nan 8.360 nan 0.000 0.458 51 F N 1.391 121.350 119.950 0.016 0.000 2.102 51 F HA -0.166 4.377 4.527 0.027 0.000 0.298 51 F C 2.002 177.837 175.800 0.057 0.000 1.105 51 F CA 1.339 59.368 58.000 0.049 0.000 1.239 51 F CB -0.052 38.994 39.000 0.075 0.000 0.991 51 F HN -0.098 nan 8.300 nan 0.000 0.474 52 I N -0.643 120.050 120.570 0.206 0.000 2.226 52 I HA -0.352 3.793 4.170 -0.040 0.000 0.245 52 I C 2.537 178.667 176.117 0.022 0.000 1.100 52 I CA 1.669 63.033 61.300 0.107 0.000 1.374 52 I CB -0.785 37.298 38.000 0.138 0.000 1.057 52 I HN 0.260 nan 8.210 nan 0.000 0.413 53 H N 0.383 119.425 119.070 -0.048 0.000 2.457 53 H HA -0.131 4.384 4.556 -0.068 0.000 0.294 53 H C 2.414 177.686 175.328 -0.093 0.000 1.064 53 H CA 1.598 57.609 56.048 -0.060 0.000 1.330 53 H CB 0.348 30.086 29.762 -0.040 0.000 1.395 53 H HN 0.361 nan 8.280 nan 0.000 0.541 54 S N 0.252 115.891 115.700 -0.102 0.000 2.515 54 S HA 0.019 4.465 4.470 -0.040 0.000 0.231 54 S C 1.016 175.477 174.600 -0.232 0.000 0.987 54 S CA -0.160 57.934 58.200 -0.177 0.000 0.936 54 S CB -0.353 62.731 63.200 -0.193 0.000 0.766 54 S HN 0.177 nan 8.310 nan 0.000 0.528 55 L N 2.395 123.467 121.223 -0.253 0.000 2.453 55 L HA 0.385 4.701 4.340 -0.040 0.000 0.261 55 L C -1.846 174.934 176.870 -0.151 0.000 1.179 55 L CA -2.302 52.412 54.840 -0.211 0.000 0.813 55 L CB -0.057 41.895 42.059 -0.178 0.000 1.110 55 L HN 0.114 nan 8.230 nan 0.000 0.466 56 P HA 0.026 nan 4.420 nan 0.000 0.272 56 P C -0.258 176.998 177.300 -0.074 0.000 1.240 56 P CA -0.341 62.709 63.100 -0.083 0.000 0.791 56 P CB 0.625 32.293 31.700 -0.053 0.000 0.978 57 D N 0.018 120.382 120.400 -0.061 0.000 2.158 57 D HA -0.156 4.460 4.640 -0.040 0.000 0.197 57 D C 1.958 178.243 176.300 -0.026 0.000 0.995 57 D CA 2.007 55.980 54.000 -0.045 0.000 0.846 57 D CB -0.562 40.226 40.800 -0.021 0.000 0.941 57 D HN 0.465 nan 8.370 nan 0.000 0.456 58 S N -0.131 115.562 115.700 -0.010 0.000 2.382 58 S HA -0.106 4.340 4.470 -0.040 0.000 0.228 58 S C 2.247 176.848 174.600 0.001 0.000 1.027 58 S CA 1.389 59.595 58.200 0.009 0.000 0.991 58 S CB -0.896 62.314 63.200 0.016 0.000 0.823 58 S HN 0.270 nan 8.310 nan 0.000 0.469 59 G N 1.869 110.658 108.800 -0.017 0.000 2.418 59 G HA2 -0.132 3.804 3.960 -0.040 0.000 0.217 59 G HA3 -0.132 3.804 3.960 -0.040 0.000 0.217 59 G C 1.534 176.423 174.900 -0.018 0.000 1.158 59 G CA 0.795 45.887 45.100 -0.012 0.000 0.771 59 G HN 0.574 nan 8.290 nan 0.000 0.545 60 K N 0.458 120.828 120.400 -0.051 0.000 2.026 60 K HA -0.065 4.230 4.320 -0.040 0.000 0.208 60 K C 2.476 178.992 176.600 -0.140 0.000 1.048 60 K CA 1.438 57.675 56.287 -0.084 0.000 0.929 60 K CB -0.170 32.267 32.500 -0.105 0.000 0.713 60 K HN 0.395 nan 8.250 nan 0.000 0.439 61 E N -0.015 120.104 120.200 -0.135 0.000 2.085 61 E HA -0.176 4.150 4.350 -0.040 0.000 0.194 61 E C 2.219 178.801 176.600 -0.030 0.000 0.994 61 E CA 1.150 57.463 56.400 -0.145 0.000 0.801 61 E CB -0.274 29.453 29.700 0.044 0.000 0.743 61 E HN 0.475 nan 8.360 nan 0.000 0.453 62 G N 1.434 110.242 108.800 0.013 0.000 2.440 62 G HA2 -0.259 3.676 3.960 -0.040 0.000 0.218 62 G HA3 -0.259 3.676 3.960 -0.040 0.000 0.218 62 G C 1.609 176.542 174.900 0.056 0.000 1.154 62 G CA 0.739 45.868 45.100 0.047 0.000 0.767 62 G HN 0.125 nan 8.290 nan 0.000 0.552 63 I N 0.368 120.963 120.570 0.042 0.000 2.179 63 I HA -0.159 3.987 4.170 -0.040 0.000 0.242 63 I C 2.747 178.969 176.117 0.175 0.000 1.088 63 I CA 0.769 62.123 61.300 0.090 0.000 1.357 63 I CB -0.251 37.798 38.000 0.082 0.000 1.051 63 I HN 0.139 nan 8.210 nan 0.000 0.409 64 L N 0.163 121.413 121.223 0.046 0.000 2.042 64 L HA -0.226 4.090 4.340 -0.040 0.000 0.210 64 L C 2.585 179.564 176.870 0.182 0.000 1.076 64 L CA 1.484 56.333 54.840 0.015 0.000 0.749 64 L CB -0.628 41.265 42.059 -0.277 0.000 0.893 64 L HN 0.193 nan 8.230 nan 0.000 0.432 65 R N -1.167 119.427 120.500 0.156 0.000 2.285 65 R HA -0.068 4.247 4.340 -0.040 0.000 0.213 65 R C 2.011 178.392 176.300 0.135 0.000 1.068 65 R CA 0.749 56.949 56.100 0.167 0.000 1.004 65 R CB -0.383 30.006 30.300 0.148 0.000 0.873 65 R HN 0.396 nan 8.270 nan 0.000 0.467 66 C N -0.386 118.990 119.300 0.127 0.000 2.618 66 C HA 0.100 4.536 4.460 -0.040 0.000 0.264 66 C C 0.490 175.465 174.990 -0.026 0.000 1.334 66 C CA -0.301 58.738 59.018 0.035 0.000 1.731 66 C CB -1.249 26.479 27.740 -0.021 0.000 1.852 66 C HN 0.356 nan 8.230 nan 0.000 0.566 67 H N 1.369 120.452 119.070 0.021 0.000 2.525 67 H HA 0.336 4.866 4.556 -0.043 0.000 0.339 67 H C -2.014 173.330 175.328 0.026 0.000 1.109 67 H CA -0.948 55.107 56.048 0.012 0.000 1.352 67 H CB 0.381 30.137 29.762 -0.011 0.000 1.461 67 H HN 0.177 nan 8.280 nan 0.000 0.533 68 P HA 0.073 nan 4.420 nan 0.000 0.276 68 P C -0.523 176.835 177.300 0.098 0.000 1.244 68 P CA -0.584 62.569 63.100 0.089 0.000 0.801 68 P CB 1.042 32.777 31.700 0.058 0.000 1.006 69 D N 0.509 120.958 120.400 0.081 0.000 2.382 69 D HA 0.148 4.764 4.640 -0.040 0.000 0.245 69 D C 0.314 176.658 176.300 0.073 0.000 1.120 69 D CA 0.025 54.070 54.000 0.074 0.000 0.890 69 D CB 0.128 40.957 40.800 0.048 0.000 1.201 69 D HN 0.239 nan 8.370 nan 0.000 0.433 70 L N 1.893 123.166 121.223 0.083 0.000 2.584 70 L HA 0.078 4.394 4.340 -0.040 0.000 0.272 70 L C 1.273 178.178 176.870 0.059 0.000 1.195 70 L CA 0.171 55.056 54.840 0.076 0.000 0.920 70 L CB -0.075 42.045 42.059 0.103 0.000 1.173 70 L HN 0.666 nan 8.230 nan 0.000 0.489 71 A N 2.381 125.235 122.820 0.058 0.000 2.887 71 A HA -0.146 4.150 4.320 -0.040 0.000 0.257 71 A C 0.844 178.475 177.584 0.079 0.000 1.372 71 A CA 0.765 52.838 52.037 0.060 0.000 0.879 71 A CB -2.286 16.747 19.000 0.056 0.000 1.082 71 A HN 0.901 nan 8.150 nan 0.000 0.703 72 G N -1.778 107.070 108.800 0.081 0.000 2.543 72 G HA2 0.467 4.403 3.960 -0.040 0.000 0.267 72 G HA3 0.467 4.403 3.960 -0.040 0.000 0.267 72 G C 0.705 175.665 174.900 0.101 0.000 1.406 72 G CA 0.244 45.409 45.100 0.108 0.000 1.048 72 G HN 0.513 nan 8.290 nan 0.000 0.548 73 R N -0.770 119.799 120.500 0.115 0.000 2.103 73 R HA -0.140 4.176 4.340 -0.040 0.000 0.242 73 R C 1.977 178.314 176.300 0.061 0.000 1.142 73 R CA 2.277 58.430 56.100 0.089 0.000 0.960 73 R CB -0.349 30.006 30.300 0.093 0.000 0.858 73 R HN 0.531 nan 8.270 nan 0.000 0.439 74 D N 0.328 120.763 120.400 0.057 0.000 2.097 74 D HA -0.176 4.440 4.640 -0.040 0.000 0.195 74 D C 1.797 178.119 176.300 0.037 0.000 0.989 74 D CA 0.895 54.921 54.000 0.042 0.000 0.827 74 D CB -0.263 40.560 40.800 0.039 0.000 0.966 74 D HN 0.166 nan 8.370 nan 0.000 0.456 75 L N 0.692 121.940 121.223 0.042 0.000 2.012 75 L HA -0.221 4.094 4.340 -0.040 0.000 0.210 75 L C 1.973 178.863 176.870 0.033 0.000 1.073 75 L CA 1.621 56.482 54.840 0.036 0.000 0.748 75 L CB -0.331 41.753 42.059 0.042 0.000 0.891 75 L HN -0.075 nan 8.230 nan 0.000 0.431 76 Q N -0.925 118.898 119.800 0.039 0.000 2.170 76 Q HA -0.169 4.147 4.340 -0.040 0.000 0.203 76 Q C 2.451 178.466 176.000 0.024 0.000 0.976 76 Q CA 1.659 57.481 55.803 0.032 0.000 0.858 76 Q CB -0.634 28.126 28.738 0.036 0.000 0.907 76 Q HN 0.608 nan 8.270 nan 0.000 0.433 77 S N -0.795 114.921 115.700 0.026 0.000 2.528 77 S HA 0.152 4.598 4.470 -0.040 0.000 0.219 77 S C 1.115 175.725 174.600 0.017 0.000 0.985 77 S CA 0.801 59.014 58.200 0.021 0.000 0.914 77 S CB -0.164 63.050 63.200 0.023 0.000 0.776 77 S HN 0.570 nan 8.310 nan 0.000 0.526 78 G N 1.361 110.172 108.800 0.018 0.000 2.221 78 G HA2 -0.247 3.689 3.960 -0.040 0.000 0.265 78 G HA3 -0.247 3.689 3.960 -0.040 0.000 0.265 78 G C 0.369 175.276 174.900 0.011 0.000 1.041 78 G CA 0.661 45.769 45.100 0.013 0.000 0.807 78 G HN 0.992 nan 8.290 nan 0.000 0.502 79 T N -2.200 112.363 114.554 0.014 0.000 3.248 79 T HA 0.643 4.968 4.350 -0.040 0.000 0.271 79 T C 0.567 175.273 174.700 0.010 0.000 1.005 79 T CA -0.520 61.587 62.100 0.011 0.000 0.902 79 T CB 0.624 69.500 68.868 0.013 0.000 1.102 79 T HN 0.220 nan 8.240 nan 0.000 0.548 80 L N 3.265 124.494 121.223 0.010 0.000 2.436 80 L HA 0.431 4.746 4.340 -0.040 0.000 0.265 80 L C 1.265 178.133 176.870 -0.002 0.000 1.168 80 L CA -0.157 54.687 54.840 0.007 0.000 0.815 80 L CB 0.421 42.487 42.059 0.012 0.000 1.109 80 L HN 0.434 nan 8.230 nan 0.000 0.462 81 T N -0.682 113.866 114.554 -0.010 0.000 2.903 81 T HA 0.104 4.430 4.350 -0.040 0.000 0.314 81 T C -1.806 172.885 174.700 -0.014 0.000 1.078 81 T CA -1.035 61.054 62.100 -0.018 0.000 1.114 81 T CB 0.287 69.137 68.868 -0.030 0.000 0.987 81 T HN 0.465 nan 8.240 nan 0.000 0.548 82 P HA -0.143 nan 4.420 nan 0.000 0.216 82 P C 1.343 178.635 177.300 -0.013 0.000 1.157 82 P CA 1.336 64.426 63.100 -0.017 0.000 0.880 82 P CB 0.045 31.730 31.700 -0.025 0.000 0.791 83 E N -0.774 119.417 120.200 -0.016 0.000 2.031 83 E HA -0.116 4.210 4.350 -0.040 0.000 0.193 83 E C 2.248 178.849 176.600 0.001 0.000 0.994 83 E CA 1.459 57.854 56.400 -0.009 0.000 0.800 83 E CB -1.111 28.581 29.700 -0.012 0.000 0.752 83 E HN 0.091 nan 8.360 nan 0.000 0.447 84 S N 0.489 116.189 115.700 0.001 0.000 2.374 84 S HA -0.274 4.172 4.470 -0.040 0.000 0.227 84 S C 2.000 176.609 174.600 0.015 0.000 1.037 84 S CA 1.616 59.824 58.200 0.013 0.000 1.024 84 S CB -0.300 62.907 63.200 0.012 0.000 0.861 84 S HN 0.211 nan 8.310 nan 0.000 0.456 85 Q N 1.454 121.259 119.800 0.009 0.000 2.061 85 Q HA -0.143 4.172 4.340 -0.040 0.000 0.204 85 Q C 1.772 177.779 176.000 0.010 0.000 0.984 85 Q CA 1.927 57.736 55.803 0.010 0.000 0.846 85 Q CB -0.392 28.349 28.738 0.005 0.000 0.902 85 Q HN 0.628 nan 8.270 nan 0.000 0.421 86 E N -0.187 120.017 120.200 0.006 0.000 2.150 86 E HA -0.179 4.147 4.350 -0.040 0.000 0.193 86 E C 1.996 178.602 176.600 0.010 0.000 0.985 86 E CA 1.165 57.569 56.400 0.006 0.000 0.814 86 E CB -0.033 29.668 29.700 0.002 0.000 0.752 86 E HN 0.518 nan 8.360 nan 0.000 0.466 87 E N 0.715 120.922 120.200 0.013 0.000 2.107 87 E HA -0.137 4.188 4.350 -0.040 0.000 0.191 87 E C 2.139 178.751 176.600 0.021 0.000 0.982 87 E CA 0.690 57.100 56.400 0.016 0.000 0.809 87 E CB 0.118 29.830 29.700 0.019 0.000 0.756 87 E HN 0.250 nan 8.360 nan 0.000 0.459 88 Q N 0.142 119.957 119.800 0.024 0.000 2.172 88 Q HA -0.099 4.217 4.340 -0.040 0.000 0.200 88 Q C 2.415 178.430 176.000 0.025 0.000 0.964 88 Q CA 1.457 57.277 55.803 0.029 0.000 0.855 88 Q CB 0.001 28.759 28.738 0.033 0.000 0.918 88 Q HN 0.239 nan 8.270 nan 0.000 0.444 89 S N 0.476 116.188 115.700 0.020 0.000 2.383 89 S HA -0.233 4.213 4.470 -0.040 0.000 0.227 89 S C 1.943 176.553 174.600 0.016 0.000 1.026 89 S CA 1.154 59.364 58.200 0.017 0.000 0.981 89 S CB -0.222 62.985 63.200 0.013 0.000 0.818 89 S HN 0.320 nan 8.310 nan 0.000 0.472 90 Q N 0.938 120.747 119.800 0.015 0.000 2.224 90 Q HA 0.140 4.456 4.340 -0.040 0.000 0.203 90 Q C 1.886 177.896 176.000 0.016 0.000 0.970 90 Q CA 1.066 56.877 55.803 0.013 0.000 0.865 90 Q CB -0.362 28.382 28.738 0.010 0.000 0.922 90 Q HN 0.765 nan 8.270 nan 0.000 0.445 91 A N -0.679 122.153 122.820 0.021 0.000 2.278 91 A HA 0.331 4.627 4.320 -0.040 0.000 0.212 91 A C 1.263 178.863 177.584 0.027 0.000 1.213 91 A CA 0.650 52.702 52.037 0.026 0.000 0.840 91 A CB -0.254 18.766 19.000 0.033 0.000 0.866 91 A HN 0.527 nan 8.150 nan 0.000 0.489 92 G N -1.260 107.555 108.800 0.024 0.000 2.136 92 G HA2 -0.250 3.686 3.960 -0.040 0.000 0.242 92 G HA3 -0.250 3.686 3.960 -0.040 0.000 0.242 92 G C 0.675 175.592 174.900 0.028 0.000 0.989 92 G CA 0.501 45.616 45.100 0.024 0.000 0.682 92 G HN 0.256 nan 8.290 nan 0.000 0.522 93 M N 0.932 120.550 119.600 0.030 0.000 2.595 93 M HA 0.075 4.531 4.480 -0.040 0.000 0.248 93 M C 2.324 178.643 176.300 0.032 0.000 1.119 93 M CA 1.870 57.191 55.300 0.034 0.000 1.079 93 M CB -0.846 31.777 32.600 0.039 0.000 1.472 93 M HN 0.565 nan 8.290 nan 0.000 0.501 94 T N -4.741 109.828 114.554 0.026 0.000 3.069 94 T HA 0.067 4.392 4.350 -0.040 0.000 0.252 94 T C 1.347 176.059 174.700 0.020 0.000 1.053 94 T CA 0.549 62.663 62.100 0.023 0.000 0.964 94 T CB -0.069 68.810 68.868 0.019 0.000 1.005 94 T HN 0.204 nan 8.240 nan 0.000 0.532 95 T N 1.573 116.140 114.554 0.021 0.000 3.288 95 T HA 0.447 4.772 4.350 -0.040 0.000 0.293 95 T C 0.065 174.777 174.700 0.021 0.000 1.008 95 T CA -0.545 61.566 62.100 0.018 0.000 0.929 95 T CB -0.534 68.343 68.868 0.015 0.000 1.152 95 T HN 0.323 nan 8.240 nan 0.000 0.517 96 L N 3.135 124.373 121.223 0.026 0.000 2.426 96 L HA 0.358 4.674 4.340 -0.040 0.000 0.271 96 L C 0.663 177.549 176.870 0.027 0.000 1.169 96 L CA -0.740 54.119 54.840 0.030 0.000 0.836 96 L CB 0.407 42.490 42.059 0.040 0.000 1.112 96 L HN 0.430 nan 8.230 nan 0.000 0.465 97 D N 0.465 120.880 120.400 0.025 0.000 2.411 97 D HA 0.022 4.638 4.640 -0.040 0.000 0.251 97 D C 0.991 177.305 176.300 0.024 0.000 1.201 97 D CA -0.583 53.429 54.000 0.020 0.000 0.996 97 D CB 0.847 41.656 40.800 0.014 0.000 1.101 97 D HN 0.378 nan 8.370 nan 0.000 0.504 98 S N -0.642 115.068 115.700 0.017 0.000 2.387 98 S HA -0.221 4.225 4.470 -0.040 0.000 0.230 98 S C 1.970 176.585 174.600 0.025 0.000 1.035 98 S CA 1.618 59.827 58.200 0.016 0.000 1.014 98 S CB -0.867 62.337 63.200 0.006 0.000 0.836 98 S HN 0.595 nan 8.310 nan 0.000 0.466 99 A N 0.967 123.801 122.820 0.023 0.000 1.883 99 A HA -0.137 4.158 4.320 -0.040 0.000 0.217 99 A C 1.999 179.622 177.584 0.064 0.000 1.186 99 A CA 1.791 53.846 52.037 0.029 0.000 0.624 99 A CB -0.717 18.288 19.000 0.007 0.000 0.822 99 A HN 0.715 nan 8.150 nan 0.000 0.444 100 E N -0.446 119.793 120.200 0.064 0.000 2.072 100 E HA -0.074 4.252 4.350 -0.040 0.000 0.190 100 E C 1.909 178.578 176.600 0.114 0.000 0.982 100 E CA 0.959 57.420 56.400 0.102 0.000 0.803 100 E CB -0.270 29.474 29.700 0.072 0.000 0.755 100 E HN 0.683 nan 8.360 nan 0.000 0.453 101 I N 0.831 121.449 120.570 0.080 0.000 2.163 101 I HA -0.274 3.872 4.170 -0.040 0.000 0.243 101 I C 2.355 178.536 176.117 0.106 0.000 1.085 101 I CA 0.898 62.246 61.300 0.080 0.000 1.347 101 I CB -0.231 37.801 38.000 0.054 0.000 1.044 101 I HN -0.005 nan 8.210 nan 0.000 0.408 102 V N 0.247 120.216 119.914 0.093 0.000 2.343 102 V HA -0.319 3.777 4.120 -0.040 0.000 0.247 102 V C 2.505 178.706 176.094 0.179 0.000 1.051 102 V CA 2.223 64.585 62.300 0.102 0.000 1.036 102 V CB -0.843 31.012 31.823 0.053 0.000 0.654 102 V HN 0.476 nan 8.190 nan 0.000 0.451 103 H N -0.725 118.381 119.070 0.061 0.000 2.389 103 H HA -0.117 4.415 4.556 -0.040 0.000 0.299 103 H C 2.179 177.538 175.328 0.052 0.000 1.081 103 H CA 1.771 57.849 56.048 0.050 0.000 1.345 103 H CB -0.060 29.716 29.762 0.023 0.000 1.393 103 H HN 0.136 nan 8.280 nan 0.000 0.520 104 M N -0.695 118.901 119.600 -0.006 0.000 2.117 104 M HA -0.178 4.278 4.480 -0.040 0.000 0.262 104 M C 2.005 178.279 176.300 -0.044 0.000 1.065 104 M CA 1.385 56.635 55.300 -0.083 0.000 1.114 104 M CB -1.291 31.311 32.600 0.003 0.000 1.361 104 M HN 0.410 nan 8.290 nan 0.000 0.408 105 Y N 1.261 121.533 120.300 -0.047 0.000 2.128 105 Y HA -0.256 4.271 4.550 -0.039 0.000 0.284 105 Y C 2.472 178.351 175.900 -0.034 0.000 1.154 105 Y CA 1.944 60.031 58.100 -0.022 0.000 1.149 105 Y CB -0.106 38.357 38.460 0.004 0.000 0.976 105 Y HN 0.171 nan 8.280 nan 0.000 0.505 106 R N -0.246 120.321 120.500 0.112 0.000 2.075 106 R HA -0.132 4.184 4.340 -0.040 0.000 0.232 106 R C 2.294 178.540 176.300 -0.091 0.000 1.126 106 R CA 1.637 57.763 56.100 0.043 0.000 0.963 106 R CB -0.611 29.750 30.300 0.102 0.000 0.858 106 R HN 0.383 nan 8.270 nan 0.000 0.435 107 L N 1.012 122.121 121.223 -0.190 0.000 2.046 107 L HA -0.202 4.114 4.340 -0.040 0.000 0.208 107 L C 2.117 178.895 176.870 -0.154 0.000 1.077 107 L CA 1.121 55.834 54.840 -0.213 0.000 0.747 107 L CB -0.510 41.337 42.059 -0.353 0.000 0.896 107 L HN 0.223 nan 8.230 nan 0.000 0.432 108 N N -0.749 117.841 118.700 -0.183 0.000 2.166 108 N HA -0.174 4.541 4.740 -0.040 0.000 0.186 108 N C 2.081 177.528 175.510 -0.105 0.000 1.019 108 N CA 1.457 54.427 53.050 -0.133 0.000 0.856 108 N CB -0.161 38.229 38.487 -0.161 0.000 0.993 108 N HN 0.149 nan 8.380 nan 0.000 0.426 109 S N 0.932 116.499 115.700 -0.221 0.000 2.359 109 S HA -0.118 4.328 4.470 -0.040 0.000 0.224 109 S C 1.682 176.244 174.600 -0.063 0.000 1.035 109 S CA 1.147 59.240 58.200 -0.177 0.000 1.018 109 S CB -0.044 63.041 63.200 -0.192 0.000 0.876 109 S HN 0.336 nan 8.310 nan 0.000 0.448 110 E N -0.890 119.285 120.200 -0.042 0.000 2.077 110 E HA -0.178 4.148 4.350 -0.040 0.000 0.193 110 E C 1.870 178.462 176.600 -0.014 0.000 0.989 110 E CA 1.415 57.795 56.400 -0.033 0.000 0.800 110 E CB -0.314 29.370 29.700 -0.028 0.000 0.746 110 E HN 0.740 nan 8.360 nan 0.000 0.452 111 Y N 2.538 122.809 120.300 -0.049 0.000 2.114 111 Y HA -0.272 4.253 4.550 -0.043 0.000 0.284 111 Y C 2.438 178.362 175.900 0.041 0.000 1.143 111 Y CA 2.305 60.444 58.100 0.065 0.000 1.135 111 Y CB 0.013 38.555 38.460 0.137 0.000 0.980 111 Y HN -0.102 nan 8.280 nan 0.000 0.499 112 K N -0.273 120.278 120.400 0.251 0.000 2.148 112 K HA -0.216 4.080 4.320 -0.040 0.000 0.204 112 K C 1.844 178.410 176.600 -0.056 0.000 1.050 112 K CA 1.671 58.034 56.287 0.127 0.000 0.942 112 K CB -0.302 32.275 32.500 0.128 0.000 0.724 112 K HN 0.273 nan 8.250 nan 0.000 0.446 113 E N 1.893 122.041 120.200 -0.087 0.000 2.106 113 E HA -0.180 4.146 4.350 -0.040 0.000 0.192 113 E C 2.159 178.619 176.600 -0.234 0.000 0.984 113 E CA 1.294 57.617 56.400 -0.128 0.000 0.806 113 E CB -0.041 29.598 29.700 -0.102 0.000 0.750 113 E HN 0.427 nan 8.360 nan 0.000 0.458 114 R N -1.337 118.936 120.500 -0.379 0.000 2.062 114 R HA -0.067 4.249 4.340 -0.040 0.000 0.231 114 R C 1.550 177.392 176.300 -0.762 0.000 1.136 114 R CA 1.704 57.411 56.100 -0.655 0.000 0.948 114 R CB -0.293 29.379 30.300 -1.047 0.000 0.845 114 R HN 0.237 nan 8.270 nan 0.000 0.430 115 F N -0.669 118.946 119.950 -0.557 0.000 2.714 115 F HA 0.365 4.868 4.527 -0.039 0.000 0.294 115 F C 1.454 176.769 175.800 -0.807 0.000 1.120 115 F CA 0.593 58.101 58.000 -0.821 0.000 1.398 115 F CB 0.533 38.703 39.000 -1.383 0.000 1.120 115 F HN 0.342 nan 8.300 nan 0.000 0.589 116 G N 1.120 109.723 108.800 -0.327 0.000 2.198 116 G HA2 -0.299 3.637 3.960 -0.040 0.000 0.260 116 G HA3 -0.299 3.637 3.960 -0.040 0.000 0.260 116 G C -0.065 174.864 174.900 0.048 0.000 1.025 116 G CA 0.513 45.548 45.100 -0.109 0.000 0.769 116 G HN 0.487 nan 8.290 nan 0.000 0.507 117 F N -3.499 116.571 119.950 0.200 0.000 2.713 117 F HA 0.775 5.282 4.527 -0.034 0.000 0.311 117 F C -2.904 173.067 175.800 0.285 0.000 1.141 117 F CA -2.957 55.159 58.000 0.193 0.000 0.939 117 F CB 0.416 39.504 39.000 0.147 0.000 1.325 117 F HN -0.036 nan 8.300 nan 0.000 0.453 118 P HA 0.123 nan 4.420 nan 0.000 0.272 118 P C -0.855 176.605 177.300 0.266 0.000 1.223 118 P CA -0.032 63.257 63.100 0.314 0.000 0.784 118 P CB 0.421 32.233 31.700 0.186 0.000 0.923 119 F N 3.043 122.826 119.950 -0.278 0.000 2.541 119 F HA 0.229 4.734 4.527 -0.037 0.000 0.378 119 F C -0.655 174.953 175.800 -0.321 0.000 1.068 119 F CA 0.265 57.807 58.000 -0.764 0.000 1.199 119 F CB 0.141 38.594 39.000 -0.910 0.000 1.091 119 F HN -0.049 nan 8.300 nan 0.000 0.555 120 V N 8.880 128.218 119.914 -0.962 0.000 2.487 120 V HA 0.501 4.596 4.120 -0.040 0.000 0.298 120 V C -0.369 175.163 176.094 -0.936 0.000 1.028 120 V CA -0.869 60.977 62.300 -0.757 0.000 0.860 120 V CB 1.571 33.046 31.823 -0.580 0.000 0.991 120 V HN 0.800 nan 8.190 nan 0.000 0.427 121 I N 3.341 123.520 120.570 -0.652 0.000 2.865 121 I HA 0.464 4.610 4.170 -0.040 0.000 0.302 121 I C -0.268 175.734 176.117 -0.192 0.000 1.140 121 I CA -0.569 60.483 61.300 -0.413 0.000 1.021 121 I CB 1.932 39.765 38.000 -0.277 0.000 1.233 121 I HN 0.752 nan 8.210 nan 0.000 0.427 122 C N 6.642 125.866 119.300 -0.126 0.000 2.663 122 C HA 0.368 4.804 4.460 -0.040 0.000 0.379 122 C C 1.661 176.634 174.990 -0.030 0.000 1.255 122 C CA 0.210 59.190 59.018 -0.065 0.000 1.503 122 C CB -0.990 26.719 27.740 -0.051 0.000 2.187 122 C HN 0.860 nan 8.230 nan 0.000 0.580 123 A N 5.507 128.319 122.820 -0.014 0.000 2.015 123 A HA -0.080 4.215 4.320 -0.040 0.000 0.219 123 A C 2.391 179.981 177.584 0.010 0.000 1.163 123 A CA 1.030 53.073 52.037 0.009 0.000 0.646 123 A CB -0.292 18.721 19.000 0.020 0.000 0.806 123 A HN 0.889 nan 8.150 nan 0.000 0.448 124 R N -0.770 119.732 120.500 0.004 0.000 2.316 124 R HA 0.142 4.458 4.340 -0.040 0.000 0.202 124 R C 0.521 176.820 176.300 -0.002 0.000 1.029 124 R CA 0.518 56.619 56.100 0.002 0.000 1.018 124 R CB -0.150 30.150 30.300 0.001 0.000 0.888 124 R HN 0.489 nan 8.270 nan 0.000 0.471 125 L N -0.215 121.006 121.223 -0.004 0.000 2.857 125 L HA 0.219 4.534 4.340 -0.040 0.000 0.249 125 L C -0.776 176.096 176.870 0.004 0.000 1.172 125 L CA -0.064 54.772 54.840 -0.006 0.000 0.980 125 L CB 0.258 42.308 42.059 -0.014 0.000 1.299 125 L HN 0.010 nan 8.230 nan 0.000 0.535 126 N N 0.256 118.963 118.700 0.012 0.000 2.336 126 N HA 0.221 4.937 4.740 -0.040 0.000 0.290 126 N C -0.889 174.637 175.510 0.026 0.000 1.058 126 N CA -0.694 52.370 53.050 0.023 0.000 0.865 126 N CB 1.376 39.885 38.487 0.038 0.000 1.581 126 N HN 0.030 nan 8.380 nan 0.000 0.480 127 N N 0.192 118.908 118.700 0.026 0.000 2.413 127 N HA 0.164 4.879 4.740 -0.040 0.000 0.266 127 N C 0.890 176.419 175.510 0.032 0.000 1.238 127 N CA -0.682 52.383 53.050 0.026 0.000 0.972 127 N CB 0.835 39.334 38.487 0.020 0.000 1.210 127 N HN 0.583 nan 8.380 nan 0.000 0.547 128 K N -0.849 119.569 120.400 0.031 0.000 2.113 128 K HA -0.216 4.079 4.320 -0.040 0.000 0.208 128 K C 1.449 178.069 176.600 0.033 0.000 1.047 128 K CA 1.735 58.042 56.287 0.033 0.000 0.928 128 K CB -0.562 31.958 32.500 0.033 0.000 0.716 128 K HN 0.569 nan 8.250 nan 0.000 0.446 129 A N 1.255 124.093 122.820 0.030 0.000 1.968 129 A HA -0.104 4.192 4.320 -0.040 0.000 0.217 129 A C 1.485 179.086 177.584 0.029 0.000 1.169 129 A CA 1.549 53.603 52.037 0.029 0.000 0.638 129 A CB -0.355 18.660 19.000 0.024 0.000 0.812 129 A HN 0.456 nan 8.150 nan 0.000 0.446 130 D N 0.176 120.596 120.400 0.032 0.000 2.144 130 D HA -0.092 4.524 4.640 -0.040 0.000 0.200 130 D C 1.757 178.088 176.300 0.053 0.000 0.978 130 D CA 0.863 54.887 54.000 0.040 0.000 0.833 130 D CB -0.297 40.526 40.800 0.040 0.000 0.961 130 D HN 0.512 nan 8.370 nan 0.000 0.470 131 I N 0.301 120.903 120.570 0.053 0.000 2.142 131 I HA -0.238 3.908 4.170 -0.040 0.000 0.240 131 I C 2.323 178.418 176.117 -0.038 0.000 1.078 131 I CA 0.699 62.038 61.300 0.065 0.000 1.343 131 I CB -0.138 37.903 38.000 0.068 0.000 1.046 131 I HN -0.107 nan 8.210 nan 0.000 0.405 132 V N 0.833 120.723 119.914 -0.040 0.000 2.332 132 V HA -0.322 3.774 4.120 -0.040 0.000 0.248 132 V C 2.593 178.654 176.094 -0.056 0.000 1.055 132 V CA 2.085 64.343 62.300 -0.071 0.000 1.038 132 V CB -0.867 30.964 31.823 0.014 0.000 0.651 132 V HN 0.430 nan 8.190 nan 0.000 0.450 133 R N -0.515 119.981 120.500 -0.006 0.000 2.081 133 R HA -0.170 4.146 4.340 -0.040 0.000 0.235 133 R C 2.397 178.711 176.300 0.024 0.000 1.131 133 R CA 1.399 57.508 56.100 0.014 0.000 0.960 133 R CB -0.116 30.201 30.300 0.028 0.000 0.856 133 R HN 0.458 nan 8.270 nan 0.000 0.436 134 Q N 0.339 120.167 119.800 0.046 0.000 2.123 134 Q HA -0.112 4.204 4.340 -0.040 0.000 0.199 134 Q C 2.063 178.118 176.000 0.091 0.000 0.966 134 Q CA 0.671 56.549 55.803 0.125 0.000 0.845 134 Q CB -0.280 28.605 28.738 0.245 0.000 0.907 134 Q HN 0.252 nan 8.270 nan 0.000 0.439 135 L N 0.790 121.888 121.223 -0.209 0.000 2.043 135 L HA -0.156 4.159 4.340 -0.040 0.000 0.212 135 L C 2.069 178.877 176.870 -0.104 0.000 1.075 135 L CA 1.810 56.340 54.840 -0.516 0.000 0.752 135 L CB -1.015 40.600 42.059 -0.740 0.000 0.891 135 L HN 0.079 nan 8.230 nan 0.000 0.432 136 S N -0.995 114.675 115.700 -0.049 0.000 2.414 136 S HA -0.067 4.378 4.470 -0.040 0.000 0.227 136 S C 1.689 176.329 174.600 0.067 0.000 1.022 136 S CA 0.559 58.769 58.200 0.016 0.000 0.958 136 S CB -0.025 63.181 63.200 0.011 0.000 0.797 136 S HN 0.433 nan 8.310 nan 0.000 0.493 137 E N 1.659 121.906 120.200 0.079 0.000 2.072 137 E HA 0.024 4.350 4.350 -0.040 0.000 0.190 137 E C 2.094 178.781 176.600 0.145 0.000 0.982 137 E CA 0.760 57.218 56.400 0.096 0.000 0.803 137 E CB -0.192 29.559 29.700 0.084 0.000 0.755 137 E HN 0.423 nan 8.360 nan 0.000 0.453 138 R N 0.304 120.928 120.500 0.207 0.000 2.189 138 R HA -0.010 4.305 4.340 -0.040 0.000 0.218 138 R C 2.286 178.813 176.300 0.378 0.000 1.074 138 R CA 0.166 56.433 56.100 0.278 0.000 0.991 138 R CB -0.261 30.260 30.300 0.369 0.000 0.883 138 R HN 0.033 nan 8.270 nan 0.000 0.457 139 L N 1.754 123.203 121.223 0.376 0.000 2.189 139 L HA -0.214 4.101 4.340 -0.040 0.000 0.214 139 L C 1.351 178.346 176.870 0.207 0.000 1.097 139 L CA 1.832 56.869 54.840 0.328 0.000 0.764 139 L CB -0.089 42.072 42.059 0.170 0.000 0.900 139 L HN 0.030 nan 8.230 nan 0.000 0.436 140 K N -0.956 119.550 120.400 0.177 0.000 2.365 140 K HA 0.030 4.326 4.320 -0.040 0.000 0.197 140 K C 0.464 177.155 176.600 0.152 0.000 1.042 140 K CA -0.191 56.164 56.287 0.114 0.000 0.987 140 K CB -0.247 32.302 32.500 0.081 0.000 0.779 140 K HN 0.292 nan 8.250 nan 0.000 0.484 141 N N 2.305 121.150 118.700 0.241 0.000 2.416 141 N HA 0.011 4.727 4.740 -0.040 0.000 0.246 141 N C 0.030 175.704 175.510 0.273 0.000 1.260 141 N CA 0.320 53.498 53.050 0.214 0.000 0.897 141 N CB 0.478 39.057 38.487 0.154 0.000 1.110 141 N HN 0.051 nan 8.380 nan 0.000 0.439 142 R N 0.796 121.403 120.500 0.178 0.000 2.738 142 R HA 0.077 4.393 4.340 -0.040 0.000 0.268 142 R C 1.390 177.854 176.300 0.273 0.000 1.062 142 R CA -0.389 55.814 56.100 0.171 0.000 1.158 142 R CB 0.724 31.082 30.300 0.096 0.000 1.046 142 R HN 0.576 nan 8.270 nan 0.000 0.493 143 R N 0.684 121.344 120.500 0.267 0.000 2.066 143 R HA -0.146 4.170 4.340 -0.040 0.000 0.232 143 R C 1.987 178.415 176.300 0.213 0.000 1.131 143 R CA 2.334 58.634 56.100 0.333 0.000 0.955 143 R CB -0.503 29.936 30.300 0.232 0.000 0.851 143 R HN 0.902 nan 8.270 nan 0.000 0.432 144 T N -1.454 113.182 114.554 0.137 0.000 2.665 144 T HA -0.186 4.140 4.350 -0.040 0.000 0.268 144 T C 1.986 176.730 174.700 0.073 0.000 1.035 144 T CA 1.396 63.551 62.100 0.091 0.000 1.151 144 T CB -0.627 68.278 68.868 0.061 0.000 0.862 144 T HN 0.343 nan 8.240 nan 0.000 0.438 145 A N 1.405 124.269 122.820 0.073 0.000 1.929 145 A HA 0.065 4.361 4.320 -0.040 0.000 0.216 145 A C 2.287 179.885 177.584 0.024 0.000 1.176 145 A CA 1.667 53.732 52.037 0.047 0.000 0.628 145 A CB -0.697 18.334 19.000 0.052 0.000 0.816 145 A HN 0.544 nan 8.150 nan 0.000 0.444 146 E N -0.214 119.995 120.200 0.016 0.000 2.150 146 E HA -0.129 4.196 4.350 -0.040 0.000 0.193 146 E C 1.726 178.316 176.600 -0.018 0.000 0.985 146 E CA 0.918 57.264 56.400 -0.090 0.000 0.814 146 E CB -0.363 29.030 29.700 -0.512 0.000 0.752 146 E HN 0.384 nan 8.360 nan 0.000 0.466 147 L N 1.122 122.375 121.223 0.051 0.000 2.012 147 L HA -0.162 4.154 4.340 -0.040 0.000 0.210 147 L C 2.258 179.064 176.870 -0.106 0.000 1.073 147 L CA 2.540 57.338 54.840 -0.069 0.000 0.748 147 L CB -0.906 41.144 42.059 -0.015 0.000 0.891 147 L HN 0.252 nan 8.230 nan 0.000 0.431 148 E N -1.164 119.010 120.200 -0.044 0.000 2.051 148 E HA -0.264 4.062 4.350 -0.040 0.000 0.192 148 E C 2.390 178.960 176.600 -0.049 0.000 0.991 148 E CA 1.776 58.156 56.400 -0.032 0.000 0.799 148 E CB -0.854 28.847 29.700 0.002 0.000 0.748 148 E HN 0.620 nan 8.360 nan 0.000 0.449 149 C N 0.244 119.516 119.300 -0.047 0.000 2.413 149 C HA -0.036 4.399 4.460 -0.040 0.000 0.276 149 C C 2.838 177.767 174.990 -0.103 0.000 1.236 149 C CA 1.589 60.573 59.018 -0.056 0.000 1.735 149 C CB -1.434 26.285 27.740 -0.035 0.000 2.031 149 C HN 0.616 nan 8.230 nan 0.000 0.474 150 A N 0.516 123.255 122.820 -0.134 0.000 1.902 150 A HA -0.036 4.260 4.320 -0.040 0.000 0.217 150 A C 2.134 179.588 177.584 -0.217 0.000 1.181 150 A CA 1.839 53.750 52.037 -0.212 0.000 0.623 150 A CB -0.611 18.238 19.000 -0.252 0.000 0.818 150 A HN 0.584 nan 8.150 nan 0.000 0.443 151 I N 0.185 120.648 120.570 -0.177 0.000 2.286 151 I HA -0.168 3.977 4.170 -0.040 0.000 0.248 151 I C 2.311 178.374 176.117 -0.090 0.000 1.115 151 I CA 1.275 62.498 61.300 -0.129 0.000 1.392 151 I CB -1.284 36.663 38.000 -0.089 0.000 1.065 151 I HN 0.349 nan 8.210 nan 0.000 0.418 152 E N 0.762 120.914 120.200 -0.080 0.000 2.118 152 E HA -0.214 4.111 4.350 -0.040 0.000 0.195 152 E C 2.013 178.565 176.600 -0.080 0.000 0.992 152 E CA 0.998 57.360 56.400 -0.065 0.000 0.804 152 E CB -0.163 29.504 29.700 -0.054 0.000 0.741 152 E HN 0.473 nan 8.360 nan 0.000 0.458 153 E N 0.388 120.516 120.200 -0.120 0.000 2.106 153 E HA -0.087 4.239 4.350 -0.040 0.000 0.192 153 E C 2.352 178.875 176.600 -0.130 0.000 0.984 153 E CA 0.401 56.716 56.400 -0.141 0.000 0.806 153 E CB -0.286 29.281 29.700 -0.221 0.000 0.750 153 E HN 0.093 nan 8.360 nan 0.000 0.458 154 V N 1.695 121.521 119.914 -0.146 0.000 2.343 154 V HA -0.255 3.840 4.120 -0.040 0.000 0.247 154 V C 2.260 178.344 176.094 -0.016 0.000 1.051 154 V CA 1.755 64.001 62.300 -0.089 0.000 1.036 154 V CB -0.341 31.433 31.823 -0.081 0.000 0.654 154 V HN 0.228 nan 8.190 nan 0.000 0.451 155 K N -0.180 120.205 120.400 -0.025 0.000 2.097 155 K HA -0.164 4.132 4.320 -0.040 0.000 0.205 155 K C 2.216 178.813 176.600 -0.004 0.000 1.050 155 K CA 1.231 57.515 56.287 -0.005 0.000 0.938 155 K CB -0.183 32.311 32.500 -0.010 0.000 0.718 155 K HN 0.453 nan 8.250 nan 0.000 0.442 156 K N 0.829 121.216 120.400 -0.021 0.000 2.026 156 K HA -0.106 4.190 4.320 -0.040 0.000 0.208 156 K C 2.120 178.718 176.600 -0.003 0.000 1.048 156 K CA 1.324 57.600 56.287 -0.018 0.000 0.929 156 K CB -0.217 32.262 32.500 -0.036 0.000 0.713 156 K HN 0.095 nan 8.250 nan 0.000 0.439 157 I N 0.967 121.535 120.570 -0.004 0.000 2.163 157 I HA -0.392 3.754 4.170 -0.040 0.000 0.243 157 I C 2.839 178.979 176.117 0.038 0.000 1.085 157 I CA 0.951 62.262 61.300 0.018 0.000 1.347 157 I CB -0.459 37.562 38.000 0.036 0.000 1.044 157 I HN 0.361 nan 8.210 nan 0.000 0.408 158 C N -0.017 119.309 119.300 0.042 0.000 2.413 158 C HA -0.204 4.232 4.460 -0.040 0.000 0.276 158 C C 3.362 178.386 174.990 0.056 0.000 1.236 158 C CA 1.800 60.845 59.018 0.046 0.000 1.735 158 C CB -0.827 26.936 27.740 0.038 0.000 2.031 158 C HN 0.577 nan 8.230 nan 0.000 0.474 159 S N -0.171 115.566 115.700 0.063 0.000 2.359 159 S HA -0.132 4.314 4.470 -0.040 0.000 0.224 159 S C 1.763 176.489 174.600 0.211 0.000 1.035 159 S CA 2.015 60.292 58.200 0.127 0.000 1.018 159 S CB -0.393 62.866 63.200 0.098 0.000 0.876 159 S HN 0.692 nan 8.310 nan 0.000 0.448 160 L N 0.670 121.956 121.223 0.105 0.000 2.093 160 L HA -0.041 4.275 4.340 -0.040 0.000 0.208 160 L C 2.888 179.818 176.870 0.099 0.000 1.085 160 L CA 1.167 56.059 54.840 0.087 0.000 0.755 160 L CB -0.508 41.564 42.059 0.023 0.000 0.904 160 L HN 0.253 nan 8.230 nan 0.000 0.435 161 R N 0.107 120.651 120.500 0.073 0.000 2.091 161 R HA -0.154 4.161 4.340 -0.040 0.000 0.238 161 R C 2.326 178.669 176.300 0.071 0.000 1.136 161 R CA 1.289 57.422 56.100 0.056 0.000 0.959 161 R CB -0.474 29.851 30.300 0.041 0.000 0.856 161 R HN 0.326 nan 8.270 nan 0.000 0.437 162 L N -0.312 120.963 121.223 0.087 0.000 1.994 162 L HA -0.214 4.102 4.340 -0.040 0.000 0.208 162 L C 2.456 179.339 176.870 0.021 0.000 1.071 162 L CA 1.348 56.226 54.840 0.064 0.000 0.745 162 L CB -0.589 41.460 42.059 -0.018 0.000 0.892 162 L HN 0.351 nan 8.230 nan 0.000 0.431 163 H N -1.260 117.826 119.070 0.028 0.000 2.489 163 H HA -0.084 4.448 4.556 -0.041 0.000 0.293 163 H C 2.469 177.805 175.328 0.014 0.000 1.066 163 H CA 1.292 57.352 56.048 0.020 0.000 1.305 163 H CB 0.238 30.005 29.762 0.008 0.000 1.386 163 H HN 0.314 nan 8.280 nan 0.000 0.551 164 S N 0.223 115.992 115.700 0.115 0.000 2.395 164 S HA -0.026 4.420 4.470 -0.040 0.000 0.225 164 S C 2.314 176.923 174.600 0.016 0.000 1.027 164 S CA 0.226 58.458 58.200 0.053 0.000 0.965 164 S CB 0.072 63.292 63.200 0.033 0.000 0.812 164 S HN 0.259 nan 8.310 nan 0.000 0.482 165 I N 1.246 121.817 120.570 0.003 0.000 2.179 165 I HA -0.112 4.033 4.170 -0.040 0.000 0.242 165 I C 1.157 177.261 176.117 -0.021 0.000 1.088 165 I CA 0.538 61.809 61.300 -0.048 0.000 1.357 165 I CB -0.348 37.601 38.000 -0.085 0.000 1.051 165 I HN 0.084 nan 8.210 nan 0.000 0.409 166 V N 0.000 119.921 119.914 0.011 0.000 2.409 166 V HA 0.000 4.096 4.120 -0.040 0.000 0.244 166 V CA 0.000 62.308 62.300 0.014 0.000 1.235 166 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 166 V HN 0.000 nan 8.190 nan 0.000 0.556