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 1ylk_1_C DATA FIRST_RESID 1 DATA SEQUENCE GTVTDDYLAN NVDYASGFKG PLPMPPSKHI AIVACMDARL DVYRMLGIKE DATA SEQUENCE GEAHVIRNAG CVVTDDVIRS LAISQRLLGT REIILLHHTD CGMLTFTDDD DATA SEQUENCE FKRAIQDETG IRPTWSPESY PDAVEDVRQS LRRIEVNPFV TKHTSLRGFV DATA SEQUENCE FDVATGKLNE VTP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.873 174.900 -0.046 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 T N -1.261 113.258 114.554 -0.058 0.000 2.926 2 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 2 T C 1.097 175.721 174.700 -0.127 0.000 1.054 2 T CA 0.206 62.256 62.100 -0.082 0.000 1.015 2 T CB 1.895 70.719 68.868 -0.074 0.000 1.167 2 T HN 0.404 nan 8.240 nan 0.000 0.526 3 V N 1.037 120.838 119.914 -0.188 0.000 2.515 3 V HA -0.131 3.989 4.120 -0.000 0.000 0.250 3 V C 2.892 178.736 176.094 -0.417 0.000 1.058 3 V CA 2.355 64.444 62.300 -0.352 0.000 1.064 3 V CB -1.366 30.197 31.823 -0.432 0.000 0.675 3 V HN 1.096 nan 8.190 nan 0.000 0.461 4 T N -0.143 114.270 114.554 -0.236 0.000 2.720 4 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 4 T C 1.645 176.314 174.700 -0.052 0.000 1.037 4 T CA 1.778 63.809 62.100 -0.114 0.000 1.144 4 T CB -0.381 68.454 68.868 -0.054 0.000 0.864 4 T HN 0.494 nan 8.240 nan 0.000 0.444 5 D N 1.295 121.658 120.400 -0.062 0.000 2.104 5 D HA -0.101 4.539 4.640 -0.000 0.000 0.194 5 D C 1.968 178.262 176.300 -0.010 0.000 0.994 5 D CA 1.041 55.024 54.000 -0.028 0.000 0.830 5 D CB -0.450 40.330 40.800 -0.033 0.000 0.959 5 D HN 0.339 nan 8.370 nan 0.000 0.452 6 D N -0.127 120.246 120.400 -0.045 0.000 2.104 6 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 6 D C 2.033 178.417 176.300 0.139 0.000 0.994 6 D CA 0.843 54.844 54.000 0.002 0.000 0.830 6 D CB -0.438 40.320 40.800 -0.070 0.000 0.959 6 D HN 0.289 nan 8.370 nan 0.000 0.452 7 Y N 0.660 120.944 120.300 -0.027 0.000 2.314 7 Y HA 0.037 4.587 4.550 -0.000 0.000 0.293 7 Y C 2.444 178.322 175.900 -0.037 0.000 1.129 7 Y CA 0.037 58.115 58.100 -0.038 0.000 1.201 7 Y CB -0.787 37.643 38.460 -0.049 0.000 0.999 7 Y HN -0.008 nan 8.280 nan 0.000 0.541 8 L N -0.949 120.353 121.223 0.131 0.000 2.056 8 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 8 L C 2.647 179.546 176.870 0.048 0.000 1.078 8 L CA 1.107 55.983 54.840 0.060 0.000 0.749 8 L CB -0.806 41.273 42.059 0.035 0.000 0.901 8 L HN 0.102 nan 8.230 nan 0.000 0.433 9 A N 0.345 123.197 122.820 0.054 0.000 1.933 9 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 9 A C 2.019 179.633 177.584 0.051 0.000 1.175 9 A CA 1.840 53.904 52.037 0.044 0.000 0.628 9 A CB -0.541 18.482 19.000 0.038 0.000 0.814 9 A HN 0.430 nan 8.150 nan 0.000 0.444 10 N N 0.522 119.262 118.700 0.067 0.000 2.166 10 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 10 N C 1.617 177.157 175.510 0.050 0.000 1.019 10 N CA 1.251 54.332 53.050 0.052 0.000 0.856 10 N CB -0.726 37.783 38.487 0.036 0.000 0.993 10 N HN 0.707 nan 8.380 nan 0.000 0.426 11 N N 1.147 119.868 118.700 0.036 0.000 2.166 11 N HA -0.112 4.627 4.740 -0.000 0.000 0.186 11 N C 1.456 177.022 175.510 0.093 0.000 1.019 11 N CA 0.910 53.992 53.050 0.053 0.000 0.856 11 N CB 0.110 38.602 38.487 0.007 0.000 0.993 11 N HN -0.048 nan 8.380 nan 0.000 0.426 12 V N 1.995 121.944 119.914 0.057 0.000 2.252 12 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 12 V C 1.994 178.119 176.094 0.052 0.000 1.056 12 V CA 1.977 64.303 62.300 0.044 0.000 1.022 12 V CB -0.645 31.196 31.823 0.029 0.000 0.641 12 V HN 0.332 nan 8.190 nan 0.000 0.445 13 D N -1.253 119.184 120.400 0.063 0.000 2.117 13 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 13 D C 1.982 178.333 176.300 0.084 0.000 0.987 13 D CA 1.814 55.850 54.000 0.061 0.000 0.829 13 D CB -0.228 40.608 40.800 0.060 0.000 0.961 13 D HN 0.616 nan 8.370 nan 0.000 0.460 14 Y N 1.796 122.095 120.300 -0.002 0.000 2.181 14 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 14 Y C 2.266 178.192 175.900 0.043 0.000 1.146 14 Y CA 1.712 59.818 58.100 0.011 0.000 1.164 14 Y CB -0.340 38.108 38.460 -0.019 0.000 0.982 14 Y HN -0.068 nan 8.280 nan 0.000 0.515 15 A N -0.840 121.986 122.820 0.010 0.000 2.125 15 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 15 A C 2.341 179.894 177.584 -0.051 0.000 1.156 15 A CA 1.647 53.644 52.037 -0.065 0.000 0.671 15 A CB -0.976 18.017 19.000 -0.012 0.000 0.794 15 A HN 0.522 nan 8.150 nan 0.000 0.459 16 S N -0.657 115.018 115.700 -0.041 0.000 2.359 16 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 16 S C 1.714 176.288 174.600 -0.043 0.000 1.035 16 S CA 1.346 59.529 58.200 -0.028 0.000 1.018 16 S CB -0.294 62.897 63.200 -0.016 0.000 0.876 16 S HN 0.770 nan 8.310 nan 0.000 0.448 17 G N -0.090 108.658 108.800 -0.087 0.000 3.690 17 G HA2 0.320 4.280 3.960 -0.000 0.000 0.283 17 G HA3 0.320 4.280 3.960 -0.000 0.000 0.283 17 G C -0.095 174.721 174.900 -0.139 0.000 1.057 17 G CA -0.547 44.495 45.100 -0.096 0.000 0.821 17 G HN 0.344 nan 8.290 nan 0.000 0.526 18 F N 1.768 121.536 119.950 -0.303 0.000 2.495 18 F HA 0.441 4.968 4.527 -0.000 0.000 0.365 18 F C 0.491 176.195 175.800 -0.160 0.000 1.090 18 F CA -0.666 57.137 58.000 -0.329 0.000 1.235 18 F CB 1.023 39.808 39.000 -0.358 0.000 1.119 18 F HN -0.210 nan 8.300 nan 0.000 0.562 19 K N 4.960 124.763 120.400 -0.995 0.000 2.268 19 K HA 0.580 4.900 4.320 -0.000 0.000 0.276 19 K C -0.425 175.604 176.600 -0.951 0.000 1.080 19 K CA -0.145 55.721 56.287 -0.702 0.000 0.910 19 K CB 0.496 32.730 32.500 -0.444 0.000 1.163 19 K HN 0.961 nan 8.250 nan 0.000 0.465 20 G N 3.892 112.432 108.800 -0.432 0.000 2.523 20 G HA2 0.386 4.346 3.960 -0.000 0.000 0.291 20 G HA3 0.386 4.346 3.960 -0.000 0.000 0.291 20 G C -2.848 172.087 174.900 0.058 0.000 1.450 20 G CA -0.826 44.209 45.100 -0.109 0.000 0.790 20 G HN 0.449 nan 8.290 nan 0.000 0.496 21 P HA 0.581 nan 4.420 nan 0.000 0.290 21 P C -0.256 177.066 177.300 0.036 0.000 1.276 21 P CA -0.517 62.644 63.100 0.103 0.000 0.808 21 P CB 1.366 33.123 31.700 0.096 0.000 0.966 22 L N 3.721 124.964 121.223 0.035 0.000 2.439 22 L HA 0.387 4.727 4.340 -0.000 0.000 0.261 22 L C -1.635 175.251 176.870 0.025 0.000 1.153 22 L CA -1.947 52.898 54.840 0.007 0.000 0.808 22 L CB -0.247 41.809 42.059 -0.005 0.000 1.126 22 L HN 0.311 nan 8.230 nan 0.000 0.460 23 P HA 0.077 nan 4.420 nan 0.000 0.269 23 P C 0.485 177.796 177.300 0.018 0.000 1.215 23 P CA -0.310 62.798 63.100 0.013 0.000 0.780 23 P CB 0.667 32.367 31.700 -0.000 0.000 0.898 24 M N 1.791 121.409 119.600 0.030 0.000 2.099 24 M HA 0.015 4.495 4.480 -0.000 0.000 0.262 24 M C -1.338 174.979 176.300 0.028 0.000 1.067 24 M CA 0.939 56.267 55.300 0.048 0.000 1.124 24 M CB -1.187 31.449 32.600 0.061 0.000 1.353 24 M HN 0.251 nan 8.290 nan 0.000 0.410 25 P HA 0.119 nan 4.420 nan 0.000 0.264 25 P C -2.466 174.742 177.300 -0.152 0.000 1.193 25 P CA -0.636 62.438 63.100 -0.043 0.000 0.763 25 P CB -0.350 31.347 31.700 -0.005 0.000 0.810 26 P HA -0.052 nan 4.420 nan 0.000 0.261 26 P C 0.874 177.917 177.300 -0.428 0.000 1.183 26 P CA 0.458 63.345 63.100 -0.355 0.000 0.761 26 P CB 0.221 31.631 31.700 -0.483 0.000 0.785 27 S N 2.993 118.485 115.700 -0.347 0.000 2.515 27 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 27 S C 1.095 175.383 174.600 -0.520 0.000 0.987 27 S CA 0.726 58.693 58.200 -0.389 0.000 0.936 27 S CB -0.375 62.713 63.200 -0.187 0.000 0.766 27 S HN 0.327 nan 8.310 nan 0.000 0.528 28 K N 0.543 120.687 120.400 -0.426 0.000 2.373 28 K HA 0.130 4.450 4.320 -0.000 0.000 0.202 28 K C -0.555 175.962 176.600 -0.139 0.000 1.025 28 K CA -0.165 55.986 56.287 -0.226 0.000 1.115 28 K CB -0.009 32.415 32.500 -0.127 0.000 0.858 28 K HN 0.521 nan 8.250 nan 0.000 0.525 29 H N -0.069 118.958 119.070 -0.072 0.000 2.692 29 H HA -0.207 4.349 4.556 -0.000 0.000 0.316 29 H C -0.145 175.162 175.328 -0.035 0.000 1.176 29 H CA 0.799 56.816 56.048 -0.052 0.000 1.142 29 H CB -2.052 27.696 29.762 -0.022 0.000 1.475 29 H HN 0.318 nan 8.280 nan 0.000 0.423 30 I N -0.445 120.116 120.570 -0.016 0.000 2.769 30 I HA 0.664 4.834 4.170 -0.000 0.000 0.298 30 I C -0.781 175.334 176.117 -0.004 0.000 1.128 30 I CA -0.698 60.605 61.300 0.005 0.000 1.031 30 I CB 1.908 39.897 38.000 -0.018 0.000 1.235 30 I HN 0.267 nan 8.210 nan 0.000 0.423 31 A N 7.708 130.555 122.820 0.045 0.000 2.355 31 A HA 0.798 5.118 4.320 -0.000 0.000 0.317 31 A C -1.196 176.414 177.584 0.044 0.000 1.094 31 A CA -0.567 51.518 52.037 0.080 0.000 0.764 31 A CB 1.110 20.184 19.000 0.125 0.000 1.230 31 A HN 0.484 nan 8.150 nan 0.000 0.448 32 I N 2.626 123.220 120.570 0.040 0.000 2.404 32 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 32 I C -0.457 175.684 176.117 0.040 0.000 0.992 32 I CA -0.691 60.623 61.300 0.024 0.000 1.149 32 I CB 1.218 39.210 38.000 -0.013 0.000 1.315 32 I HN 0.276 nan 8.210 nan 0.000 0.446 33 V N 5.124 125.068 119.914 0.051 0.000 2.398 33 V HA 0.860 4.980 4.120 -0.000 0.000 0.286 33 V C 0.330 176.469 176.094 0.074 0.000 1.026 33 V CA -0.430 61.904 62.300 0.057 0.000 0.868 33 V CB 1.290 33.150 31.823 0.062 0.000 0.982 33 V HN 0.953 nan 8.190 nan 0.000 0.443 34 A N 3.171 126.023 122.820 0.053 0.000 2.532 34 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 34 A C -0.406 177.201 177.584 0.039 0.000 1.143 34 A CA -0.494 51.575 52.037 0.053 0.000 0.728 34 A CB 1.496 20.497 19.000 0.002 0.000 1.317 34 A HN 0.900 nan 8.150 nan 0.000 0.414 35 C N 1.333 120.666 119.300 0.055 0.000 2.657 35 C HA 0.398 4.858 4.460 -0.000 0.000 0.404 35 C C 2.233 177.219 174.990 -0.006 0.000 1.291 35 C CA 0.287 59.336 59.018 0.052 0.000 2.218 35 C CB -0.423 27.424 27.740 0.178 0.000 2.687 35 C HN 0.895 nan 8.230 nan 0.000 0.634 36 M N 2.263 121.862 119.600 -0.002 0.000 2.630 36 M HA 0.066 4.546 4.480 -0.000 0.000 0.254 36 M C 0.735 177.013 176.300 -0.037 0.000 1.092 36 M CA 0.816 56.103 55.300 -0.022 0.000 1.087 36 M CB -0.598 31.992 32.600 -0.016 0.000 1.453 36 M HN 0.689 nan 8.290 nan 0.000 0.509 37 D N 2.017 122.386 120.400 -0.051 0.000 2.730 37 D HA -0.075 4.565 4.640 -0.000 0.000 0.225 37 D C 1.028 177.274 176.300 -0.089 0.000 1.107 37 D CA 0.857 54.804 54.000 -0.087 0.000 0.837 37 D CB 1.112 41.740 40.800 -0.287 0.000 1.171 37 D HN 0.444 nan 8.370 nan 0.000 0.498 38 A N 5.143 127.939 122.820 -0.040 0.000 2.070 38 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 38 A C 2.038 179.607 177.584 -0.025 0.000 1.159 38 A CA 1.103 53.127 52.037 -0.021 0.000 0.656 38 A CB -0.004 19.000 19.000 0.007 0.000 0.800 38 A HN 0.679 nan 8.150 nan 0.000 0.453 39 R N -1.592 118.890 120.500 -0.030 0.000 2.317 39 R HA 0.234 4.574 4.340 -0.000 0.000 0.208 39 R C -0.814 175.483 176.300 -0.004 0.000 0.914 39 R CA -0.130 55.980 56.100 0.017 0.000 1.060 39 R CB 0.078 30.422 30.300 0.072 0.000 1.015 39 R HN 0.271 nan 8.270 nan 0.000 0.498 40 L N 1.798 122.947 121.223 -0.123 0.000 2.287 40 L HA 0.142 4.482 4.340 -0.000 0.000 0.280 40 L C -0.374 176.378 176.870 -0.197 0.000 1.055 40 L CA -0.182 54.499 54.840 -0.266 0.000 0.863 40 L CB 1.088 42.943 42.059 -0.339 0.000 1.245 40 L HN -0.133 nan 8.230 nan 0.000 0.432 41 D N 2.580 122.875 120.400 -0.175 0.000 2.494 41 D HA 0.095 4.735 4.640 -0.000 0.000 0.217 41 D C 1.133 177.369 176.300 -0.107 0.000 1.153 41 D CA -0.109 53.828 54.000 -0.105 0.000 0.954 41 D CB 0.953 41.717 40.800 -0.061 0.000 1.034 41 D HN 0.230 nan 8.370 nan 0.000 0.518 42 V N 3.711 123.576 119.914 -0.081 0.000 2.332 42 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 42 V C 1.664 177.754 176.094 -0.005 0.000 1.055 42 V CA 1.458 63.709 62.300 -0.082 0.000 1.038 42 V CB -0.864 30.940 31.823 -0.032 0.000 0.651 42 V HN 0.537 nan 8.190 nan 0.000 0.450 43 Y N 0.519 120.756 120.300 -0.106 0.000 2.114 43 Y HA -0.177 4.373 4.550 -0.000 0.000 0.284 43 Y C 2.752 178.608 175.900 -0.073 0.000 1.143 43 Y CA 1.606 59.660 58.100 -0.077 0.000 1.135 43 Y CB -0.367 38.059 38.460 -0.057 0.000 0.980 43 Y HN 0.098 nan 8.280 nan 0.000 0.499 44 R N -0.252 120.302 120.500 0.090 0.000 2.092 44 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 44 R C 2.400 178.693 176.300 -0.011 0.000 1.119 44 R CA 1.290 57.410 56.100 0.032 0.000 0.970 44 R CB -1.248 29.067 30.300 0.025 0.000 0.864 44 R HN 0.457 nan 8.270 nan 0.000 0.440 45 M N -0.177 119.388 119.600 -0.059 0.000 2.144 45 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 45 M C 0.970 177.223 176.300 -0.079 0.000 1.067 45 M CA 1.771 57.016 55.300 -0.092 0.000 1.095 45 M CB 0.090 32.525 32.600 -0.274 0.000 1.365 45 M HN 0.084 nan 8.290 nan 0.000 0.406 46 L N -0.914 120.247 121.223 -0.103 0.000 2.766 46 L HA 0.300 4.640 4.340 -0.000 0.000 0.242 46 L C 1.041 177.850 176.870 -0.102 0.000 1.136 46 L CA 0.255 55.022 54.840 -0.122 0.000 0.933 46 L CB 0.269 42.228 42.059 -0.167 0.000 1.241 46 L HN 0.603 nan 8.230 nan 0.000 0.522 47 G N 1.769 110.527 108.800 -0.071 0.000 2.273 47 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.280 47 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.280 47 G C 0.163 175.012 174.900 -0.085 0.000 1.047 47 G CA -0.012 45.057 45.100 -0.053 0.000 0.869 47 G HN 0.313 nan 8.290 nan 0.000 0.502 48 I N -0.185 120.294 120.570 -0.152 0.000 2.529 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 48 I C 0.843 176.864 176.117 -0.159 0.000 1.082 48 I CA 0.056 61.184 61.300 -0.287 0.000 1.406 48 I CB 0.840 38.430 38.000 -0.685 0.000 1.405 48 I HN 0.061 nan 8.210 nan 0.000 0.548 49 K N 4.725 125.057 120.400 -0.113 0.000 2.166 49 K HA 0.404 4.724 4.320 -0.000 0.000 0.245 49 K C -0.569 176.074 176.600 0.072 0.000 0.967 49 K CA -0.872 55.430 56.287 0.025 0.000 0.863 49 K CB 1.086 33.585 32.500 -0.002 0.000 1.107 49 K HN 0.440 nan 8.250 nan 0.000 0.436 50 E N 0.162 120.473 120.200 0.186 0.000 2.452 50 E HA -0.010 4.340 4.350 -0.000 0.000 0.261 50 E C 0.715 177.358 176.600 0.072 0.000 0.987 50 E CA 1.031 57.556 56.400 0.207 0.000 0.926 50 E CB 0.270 30.065 29.700 0.158 0.000 0.934 50 E HN 0.845 nan 8.360 nan 0.000 0.452 51 G N 2.873 111.717 108.800 0.073 0.000 2.176 51 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 51 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 51 G C 0.746 175.599 174.900 -0.078 0.000 0.979 51 G CA 0.515 45.613 45.100 -0.002 0.000 0.641 51 G HN 0.630 nan 8.290 nan 0.000 0.530 52 E N -0.145 119.996 120.200 -0.100 0.000 2.127 52 E HA 0.476 4.826 4.350 -0.000 0.000 0.191 52 E C 1.193 177.663 176.600 -0.215 0.000 0.964 52 E CA 0.874 57.173 56.400 -0.169 0.000 0.832 52 E CB 0.311 29.910 29.700 -0.167 0.000 0.790 52 E HN 0.866 nan 8.360 nan 0.000 0.465 53 A N 0.538 123.235 122.820 -0.206 0.000 2.486 53 A HA 0.464 4.784 4.320 -0.000 0.000 0.300 53 A C -1.555 175.974 177.584 -0.093 0.000 1.048 53 A CA -0.586 51.334 52.037 -0.194 0.000 0.696 53 A CB 0.641 19.512 19.000 -0.215 0.000 1.278 53 A HN 0.161 nan 8.150 nan 0.000 0.405 54 H N 0.118 119.170 119.070 -0.030 0.000 2.683 54 H HA 0.461 5.017 4.556 -0.000 0.000 0.339 54 H C -0.620 174.709 175.328 0.002 0.000 1.081 54 H CA -0.146 55.905 56.048 0.004 0.000 1.432 54 H CB 1.266 31.034 29.762 0.010 0.000 1.462 54 H HN 0.341 nan 8.280 nan 0.000 0.557 55 V N 6.048 126.065 119.914 0.172 0.000 2.443 55 V HA 0.237 4.357 4.120 -0.000 0.000 0.293 55 V C -0.159 175.974 176.094 0.065 0.000 1.021 55 V CA -0.499 61.863 62.300 0.103 0.000 0.848 55 V CB 1.195 33.099 31.823 0.136 0.000 0.998 55 V HN 0.595 nan 8.190 nan 0.000 0.424 56 I N 5.589 126.184 120.570 0.041 0.000 2.377 56 I HA 0.628 4.798 4.170 -0.000 0.000 0.293 56 I C 0.057 176.183 176.117 0.016 0.000 0.987 56 I CA -0.446 60.863 61.300 0.016 0.000 1.185 56 I CB 1.479 39.486 38.000 0.011 0.000 1.341 56 I HN 0.478 nan 8.210 nan 0.000 0.455 57 R N 4.767 125.269 120.500 0.003 0.000 2.604 57 R HA 0.521 4.861 4.340 -0.000 0.000 0.281 57 R C -1.285 175.009 176.300 -0.010 0.000 1.020 57 R CA -0.951 55.148 56.100 -0.001 0.000 0.899 57 R CB 2.124 32.419 30.300 -0.008 0.000 1.205 57 R HN 0.775 nan 8.270 nan 0.000 0.450 58 N N 0.180 118.877 118.700 -0.005 0.000 3.204 58 N HA 0.381 5.121 4.740 -0.000 0.000 0.285 58 N C -1.446 174.060 175.510 -0.007 0.000 1.536 58 N CA -1.013 52.027 53.050 -0.017 0.000 0.832 58 N CB 0.688 39.161 38.487 -0.024 0.000 1.645 58 N HN 0.502 nan 8.380 nan 0.000 0.586 59 A N -0.995 121.814 122.820 -0.019 0.000 2.444 59 A HA 0.539 4.859 4.320 -0.000 0.000 0.287 59 A C 1.334 178.931 177.584 0.022 0.000 1.195 59 A CA 0.483 52.517 52.037 -0.004 0.000 0.858 59 A CB -1.774 17.206 19.000 -0.033 0.000 1.117 59 A HN 1.863 nan 8.150 nan 0.000 0.521 60 G N 0.985 109.807 108.800 0.037 0.000 2.176 60 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.232 60 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.232 60 G C 0.996 175.865 174.900 -0.052 0.000 0.986 60 G CA 0.390 45.521 45.100 0.051 0.000 0.643 60 G HN 2.460 nan 8.290 nan 0.000 0.522 61 C N -0.583 118.695 119.300 -0.037 0.000 4.300 61 C HA -0.113 4.347 4.460 -0.000 0.000 0.304 61 C C 0.951 175.954 174.990 0.023 0.000 1.367 61 C CA 0.171 59.167 59.018 -0.037 0.000 2.032 61 C CB -2.475 25.221 27.740 -0.074 0.000 1.285 61 C HN 1.366 nan 8.230 nan 0.000 0.737 62 V N 2.160 122.106 119.914 0.053 0.000 2.546 62 V HA 0.296 4.416 4.120 -0.000 0.000 0.284 62 V C 0.805 176.939 176.094 0.067 0.000 1.050 62 V CA 0.026 62.377 62.300 0.084 0.000 0.981 62 V CB 1.819 33.704 31.823 0.104 0.000 0.990 62 V HN 0.318 nan 8.190 nan 0.000 0.474 63 V N 5.616 125.569 119.914 0.064 0.000 2.229 63 V HA 0.122 4.242 4.120 -0.000 0.000 0.245 63 V C 0.965 177.089 176.094 0.050 0.000 1.243 63 V CA -0.104 62.225 62.300 0.050 0.000 1.176 63 V CB -0.311 31.535 31.823 0.037 0.000 1.323 63 V HN 1.103 nan 8.190 nan 0.000 0.499 64 T N -0.643 113.940 114.554 0.047 0.000 2.824 64 T HA 0.185 4.535 4.350 -0.000 0.000 0.277 64 T C 1.028 175.759 174.700 0.051 0.000 0.975 64 T CA -0.608 61.521 62.100 0.049 0.000 0.966 64 T CB 1.107 69.995 68.868 0.034 0.000 1.054 64 T HN 0.459 nan 8.240 nan 0.000 0.533 65 D N 0.100 120.534 120.400 0.057 0.000 2.182 65 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 65 D C 1.503 177.825 176.300 0.038 0.000 0.986 65 D CA 1.335 55.370 54.000 0.059 0.000 0.847 65 D CB -0.122 40.715 40.800 0.061 0.000 0.942 65 D HN 0.633 nan 8.370 nan 0.000 0.467 66 D N 0.405 120.818 120.400 0.021 0.000 2.144 66 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 66 D C 2.149 178.453 176.300 0.006 0.000 0.978 66 D CA 0.373 54.375 54.000 0.003 0.000 0.833 66 D CB 0.097 40.889 40.800 -0.014 0.000 0.961 66 D HN -0.006 nan 8.370 nan 0.000 0.470 67 V N 0.923 120.848 119.914 0.017 0.000 2.358 67 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 67 V C 2.485 178.599 176.094 0.033 0.000 1.047 67 V CA 0.780 63.092 62.300 0.021 0.000 1.035 67 V CB -0.222 31.617 31.823 0.028 0.000 0.658 67 V HN 0.244 nan 8.190 nan 0.000 0.452 68 I N 0.225 120.825 120.570 0.051 0.000 2.127 68 I HA -0.234 3.936 4.170 -0.000 0.000 0.241 68 I C 2.603 178.761 176.117 0.068 0.000 1.075 68 I CA 1.767 63.116 61.300 0.081 0.000 1.334 68 I CB -1.282 36.792 38.000 0.125 0.000 1.040 68 I HN 0.348 nan 8.210 nan 0.000 0.405 69 R N 0.896 121.419 120.500 0.038 0.000 2.094 69 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 69 R C 2.445 178.743 176.300 -0.003 0.000 1.137 69 R CA 2.406 58.509 56.100 0.004 0.000 0.943 69 R CB -0.113 30.180 30.300 -0.013 0.000 0.850 69 R HN 0.265 nan 8.270 nan 0.000 0.433 70 S N 0.949 116.643 115.700 -0.010 0.000 2.368 70 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 70 S C 1.942 176.530 174.600 -0.020 0.000 1.030 70 S CA 1.355 59.533 58.200 -0.036 0.000 0.999 70 S CB -0.205 62.968 63.200 -0.044 0.000 0.844 70 S HN 0.300 nan 8.310 nan 0.000 0.459 71 L N 1.013 122.247 121.223 0.018 0.000 2.093 71 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 71 L C 2.754 179.668 176.870 0.073 0.000 1.085 71 L CA 1.069 55.939 54.840 0.049 0.000 0.755 71 L CB -0.642 41.449 42.059 0.052 0.000 0.904 71 L HN 0.321 nan 8.230 nan 0.000 0.435 72 A N 0.236 123.100 122.820 0.073 0.000 1.930 72 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 72 A C 2.211 179.830 177.584 0.058 0.000 1.175 72 A CA 1.360 53.447 52.037 0.085 0.000 0.627 72 A CB -0.553 18.498 19.000 0.084 0.000 0.815 72 A HN 0.331 nan 8.150 nan 0.000 0.443 73 I N -0.958 119.628 120.570 0.027 0.000 2.202 73 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 73 I C 2.830 178.976 176.117 0.049 0.000 1.091 73 I CA 1.440 62.750 61.300 0.017 0.000 1.368 73 I CB -0.287 37.700 38.000 -0.022 0.000 1.058 73 I HN 0.387 nan 8.210 nan 0.000 0.410 74 S N 0.126 115.856 115.700 0.050 0.000 2.365 74 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 74 S C 2.022 176.731 174.600 0.182 0.000 1.039 74 S CA 1.812 60.114 58.200 0.169 0.000 1.033 74 S CB -0.148 63.177 63.200 0.208 0.000 0.887 74 S HN 0.443 nan 8.310 nan 0.000 0.447 75 Q N -0.376 119.505 119.800 0.134 0.000 2.062 75 Q HA 0.083 4.423 4.340 -0.000 0.000 0.196 75 Q C 2.613 178.673 176.000 0.100 0.000 0.967 75 Q CA 0.878 56.756 55.803 0.124 0.000 0.832 75 Q CB -0.094 28.722 28.738 0.131 0.000 0.899 75 Q HN 0.486 nan 8.270 nan 0.000 0.442 76 R N 0.032 120.584 120.500 0.086 0.000 2.093 76 R HA 0.033 4.373 4.340 -0.000 0.000 0.224 76 R C 2.105 178.442 176.300 0.061 0.000 1.101 76 R CA 0.830 56.971 56.100 0.068 0.000 0.979 76 R CB 0.088 30.423 30.300 0.059 0.000 0.877 76 R HN 0.198 nan 8.270 nan 0.000 0.441 77 L N -0.332 120.932 121.223 0.067 0.000 2.357 77 L HA 0.107 4.447 4.340 -0.000 0.000 0.211 77 L C 1.558 178.477 176.870 0.082 0.000 1.075 77 L CA 0.531 55.409 54.840 0.063 0.000 0.830 77 L CB 0.232 42.321 42.059 0.050 0.000 0.996 77 L HN 0.108 nan 8.230 nan 0.000 0.467 78 L N -0.892 120.401 121.223 0.117 0.000 2.906 78 L HA 0.375 4.715 4.340 -0.000 0.000 0.255 78 L C 1.085 178.028 176.870 0.121 0.000 1.166 78 L CA 0.335 55.257 54.840 0.136 0.000 0.977 78 L CB 0.672 42.874 42.059 0.239 0.000 1.313 78 L HN 0.329 nan 8.230 nan 0.000 0.549 79 G N 0.870 109.742 108.800 0.121 0.000 2.141 79 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 79 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 79 G C 0.406 175.399 174.900 0.155 0.000 0.982 79 G CA 0.361 45.537 45.100 0.127 0.000 0.662 79 G HN 0.376 nan 8.290 nan 0.000 0.527 80 T N -2.110 112.530 114.554 0.142 0.000 2.907 80 T HA 0.684 5.034 4.350 -0.000 0.000 0.298 80 T C 0.925 175.705 174.700 0.133 0.000 1.017 80 T CA -0.228 61.957 62.100 0.141 0.000 1.118 80 T CB 1.713 70.651 68.868 0.118 0.000 0.948 80 T HN 0.096 nan 8.240 nan 0.000 0.531 81 R N 0.895 121.473 120.500 0.131 0.000 2.549 81 R HA 0.312 4.652 4.340 -0.000 0.000 0.361 81 R C -0.328 176.056 176.300 0.140 0.000 0.969 81 R CA -0.132 56.039 56.100 0.118 0.000 1.158 81 R CB 0.591 30.925 30.300 0.057 0.000 1.456 81 R HN 0.791 nan 8.270 nan 0.000 0.540 82 E N 0.656 120.930 120.200 0.124 0.000 2.292 82 E HA 0.487 4.837 4.350 -0.000 0.000 0.272 82 E C -0.883 175.752 176.600 0.058 0.000 0.881 82 E CA -0.606 55.854 56.400 0.100 0.000 0.754 82 E CB 2.876 32.623 29.700 0.078 0.000 1.201 82 E HN -0.068 nan 8.360 nan 0.000 0.425 83 I N 3.334 123.912 120.570 0.012 0.000 2.436 83 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 83 I C -0.558 175.579 176.117 0.033 0.000 1.010 83 I CA -0.603 60.684 61.300 -0.022 0.000 1.098 83 I CB 1.495 39.407 38.000 -0.147 0.000 1.266 83 I HN 0.338 nan 8.210 nan 0.000 0.434 84 I N 6.822 127.431 120.570 0.066 0.000 2.378 84 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 84 I C -0.644 175.555 176.117 0.136 0.000 0.992 84 I CA -0.583 60.806 61.300 0.148 0.000 1.154 84 I CB 1.442 39.494 38.000 0.087 0.000 1.315 84 I HN 0.300 nan 8.210 nan 0.000 0.448 85 L N 6.976 128.310 121.223 0.186 0.000 2.307 85 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 85 L C -0.954 176.077 176.870 0.268 0.000 1.023 85 L CA -0.837 54.103 54.840 0.167 0.000 0.810 85 L CB 1.619 43.728 42.059 0.083 0.000 1.231 85 L HN 0.365 nan 8.230 nan 0.000 0.423 86 L N 3.986 125.366 121.223 0.262 0.000 2.366 86 L HA 0.404 4.744 4.340 -0.000 0.000 0.266 86 L C -0.031 177.066 176.870 0.378 0.000 1.010 86 L CA -0.315 54.699 54.840 0.290 0.000 0.879 86 L CB 0.429 42.575 42.059 0.145 0.000 1.228 86 L HN 0.438 nan 8.230 nan 0.000 0.439 87 H N 1.238 120.432 119.070 0.207 0.000 2.437 87 H HA 0.712 5.268 4.556 -0.000 0.000 0.338 87 H C -0.304 175.234 175.328 0.349 0.000 1.495 87 H CA -0.329 55.857 56.048 0.230 0.000 1.453 87 H CB 0.933 30.763 29.762 0.114 0.000 1.707 87 H HN 0.678 nan 8.280 nan 0.000 0.655 88 H N -3.681 115.580 119.070 0.318 0.000 3.042 88 H HA 0.418 4.974 4.556 -0.000 0.000 0.346 88 H C -0.898 174.546 175.328 0.195 0.000 1.294 88 H CA -0.967 55.251 56.048 0.284 0.000 1.141 88 H CB 0.299 30.275 29.762 0.356 0.000 1.872 88 H HN 0.646 nan 8.280 nan 0.000 0.541 89 T N -1.009 113.623 114.554 0.131 0.000 2.898 89 T HA 0.200 4.550 4.350 -0.000 0.000 0.301 89 T C 0.243 174.975 174.700 0.054 0.000 1.049 89 T CA 0.285 62.409 62.100 0.040 0.000 1.095 89 T CB 0.448 69.337 68.868 0.035 0.000 0.976 89 T HN 0.991 nan 8.240 nan 0.000 0.539 90 D N -0.459 119.944 120.400 0.005 0.000 2.723 90 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 90 D C -0.117 176.201 176.300 0.030 0.000 1.138 90 D CA 0.398 54.419 54.000 0.035 0.000 0.676 90 D CB -1.435 39.417 40.800 0.088 0.000 1.069 90 D HN 0.900 nan 8.370 nan 0.000 0.430 91 C N -0.293 118.896 119.300 -0.184 0.000 2.536 91 C HA 0.688 5.148 4.460 -0.000 0.000 0.396 91 C C 2.395 177.345 174.990 -0.067 0.000 1.279 91 C CA 0.240 59.126 59.018 -0.220 0.000 2.148 91 C CB 0.171 27.626 27.740 -0.475 0.000 2.584 91 C HN 0.580 nan 8.230 nan 0.000 0.579 92 G N 4.750 113.565 108.800 0.026 0.000 2.448 92 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 92 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 92 G C 1.267 176.203 174.900 0.059 0.000 1.127 92 G CA 0.592 45.727 45.100 0.058 0.000 0.766 92 G HN 0.753 nan 8.290 nan 0.000 0.552 93 M N 0.365 119.880 119.600 -0.141 0.000 2.446 93 M HA 0.135 4.615 4.480 -0.000 0.000 0.263 93 M C 2.142 178.061 176.300 -0.635 0.000 1.066 93 M CA 0.565 55.585 55.300 -0.467 0.000 1.087 93 M CB -0.854 31.228 32.600 -0.863 0.000 1.406 93 M HN 0.228 nan 8.290 nan 0.000 0.459 94 L N -0.270 120.725 121.223 -0.379 0.000 2.509 94 L HA -0.024 4.316 4.340 -0.000 0.000 0.222 94 L C 2.091 178.878 176.870 -0.138 0.000 1.123 94 L CA 1.052 55.740 54.840 -0.254 0.000 0.856 94 L CB -0.866 41.111 42.059 -0.136 0.000 0.985 94 L HN 0.394 nan 8.230 nan 0.000 0.456 95 T N -2.344 112.187 114.554 -0.039 0.000 3.081 95 T HA 0.103 4.453 4.350 -0.000 0.000 0.250 95 T C 0.199 175.018 174.700 0.199 0.000 1.100 95 T CA -0.261 61.893 62.100 0.090 0.000 1.038 95 T CB -0.092 68.852 68.868 0.127 0.000 0.962 95 T HN 0.173 nan 8.240 nan 0.000 0.516 96 F N 0.086 119.999 119.950 -0.062 0.000 2.686 96 F HA 0.729 5.256 4.527 -0.000 0.000 0.311 96 F C -0.784 175.001 175.800 -0.026 0.000 1.128 96 F CA -1.211 56.777 58.000 -0.021 0.000 0.946 96 F CB 1.022 40.023 39.000 0.002 0.000 1.336 96 F HN 0.046 nan 8.300 nan 0.000 0.457 97 T N -1.640 112.936 114.554 0.037 0.000 2.925 97 T HA 0.340 4.690 4.350 -0.000 0.000 0.285 97 T C 0.010 174.795 174.700 0.142 0.000 1.021 97 T CA -0.424 61.645 62.100 -0.053 0.000 1.042 97 T CB 1.678 70.556 68.868 0.017 0.000 1.037 97 T HN 0.577 nan 8.240 nan 0.000 0.481 98 D N 0.730 121.170 120.400 0.067 0.000 2.117 98 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 98 D C 1.514 177.955 176.300 0.236 0.000 0.987 98 D CA 1.207 55.329 54.000 0.203 0.000 0.829 98 D CB -0.103 40.769 40.800 0.120 0.000 0.961 98 D HN 0.616 nan 8.370 nan 0.000 0.460 99 D N 0.316 120.802 120.400 0.145 0.000 2.144 99 D HA -0.100 4.539 4.640 -0.000 0.000 0.200 99 D C 1.497 177.871 176.300 0.122 0.000 0.978 99 D CA 0.732 54.796 54.000 0.107 0.000 0.833 99 D CB -0.166 40.673 40.800 0.065 0.000 0.961 99 D HN 0.188 nan 8.370 nan 0.000 0.470 100 D N -0.298 120.201 120.400 0.164 0.000 2.117 100 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 100 D C 1.836 178.254 176.300 0.196 0.000 0.982 100 D CA 0.371 54.467 54.000 0.160 0.000 0.828 100 D CB -0.316 40.592 40.800 0.179 0.000 0.967 100 D HN 0.167 nan 8.370 nan 0.000 0.464 101 F N 2.036 122.076 119.950 0.150 0.000 2.113 101 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 101 F C 2.134 177.960 175.800 0.043 0.000 1.103 101 F CA 1.313 59.379 58.000 0.111 0.000 1.248 101 F CB 0.078 39.215 39.000 0.230 0.000 0.999 101 F HN -0.218 nan 8.300 nan 0.000 0.475 102 K N -0.184 120.282 120.400 0.110 0.000 2.097 102 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 102 K C 2.319 178.853 176.600 -0.110 0.000 1.049 102 K CA 1.410 57.657 56.287 -0.068 0.000 0.933 102 K CB -0.284 32.205 32.500 -0.018 0.000 0.717 102 K HN 0.238 nan 8.250 nan 0.000 0.442 103 R N 0.880 121.351 120.500 -0.048 0.000 2.075 103 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 103 R C 2.265 178.513 176.300 -0.086 0.000 1.126 103 R CA 1.356 57.425 56.100 -0.052 0.000 0.963 103 R CB -0.225 30.067 30.300 -0.013 0.000 0.858 103 R HN 0.175 nan 8.270 nan 0.000 0.435 104 A N 1.091 123.847 122.820 -0.105 0.000 1.908 104 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 104 A C 2.157 179.627 177.584 -0.191 0.000 1.181 104 A CA 1.592 53.546 52.037 -0.138 0.000 0.627 104 A CB -0.573 18.333 19.000 -0.156 0.000 0.818 104 A HN 0.380 nan 8.150 nan 0.000 0.445 105 I N -0.981 119.419 120.570 -0.284 0.000 2.252 105 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 105 I C 2.833 178.849 176.117 -0.169 0.000 1.102 105 I CA 1.757 62.897 61.300 -0.268 0.000 1.385 105 I CB -0.414 37.370 38.000 -0.359 0.000 1.064 105 I HN 0.533 nan 8.210 nan 0.000 0.414 106 Q N 0.843 120.554 119.800 -0.149 0.000 2.084 106 Q HA -0.247 4.092 4.340 -0.000 0.000 0.202 106 Q C 1.690 177.642 176.000 -0.081 0.000 0.978 106 Q CA 1.762 57.502 55.803 -0.106 0.000 0.844 106 Q CB 0.080 28.763 28.738 -0.091 0.000 0.898 106 Q HN 0.428 nan 8.270 nan 0.000 0.426 107 D N 0.255 120.608 120.400 -0.077 0.000 2.149 107 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 107 D C 1.527 177.792 176.300 -0.057 0.000 0.990 107 D CA 1.193 55.157 54.000 -0.059 0.000 0.839 107 D CB 0.034 40.802 40.800 -0.053 0.000 0.948 107 D HN 0.430 nan 8.370 nan 0.000 0.460 108 E N -0.550 119.608 120.200 -0.070 0.000 2.060 108 E HA -0.062 4.288 4.350 -0.000 0.000 0.189 108 E C 2.056 178.624 176.600 -0.054 0.000 0.974 108 E CA 1.320 57.684 56.400 -0.061 0.000 0.808 108 E CB 0.165 29.822 29.700 -0.073 0.000 0.768 108 E HN 0.320 nan 8.360 nan 0.000 0.453 109 T N -3.564 110.952 114.554 -0.063 0.000 3.037 109 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 109 T C 1.607 176.279 174.700 -0.046 0.000 1.073 109 T CA 0.697 62.767 62.100 -0.052 0.000 1.091 109 T CB 0.789 69.623 68.868 -0.056 0.000 0.935 109 T HN 0.284 nan 8.240 nan 0.000 0.488 110 G N 1.464 110.232 108.800 -0.052 0.000 2.199 110 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.254 110 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.254 110 G C -0.025 174.843 174.900 -0.054 0.000 0.982 110 G CA 0.208 45.280 45.100 -0.046 0.000 0.632 110 G HN 0.688 nan 8.290 nan 0.000 0.529 111 I N 0.322 120.851 120.570 -0.067 0.000 2.509 111 I HA 0.499 4.669 4.170 -0.000 0.000 0.293 111 I C 0.436 176.482 176.117 -0.119 0.000 1.020 111 I CA -1.072 60.180 61.300 -0.080 0.000 1.088 111 I CB 1.966 39.925 38.000 -0.069 0.000 1.267 111 I HN 0.104 nan 8.210 nan 0.000 0.430 112 R N 6.304 126.727 120.500 -0.129 0.000 2.297 112 R HA 0.465 4.805 4.340 -0.000 0.000 0.308 112 R C -2.455 173.690 176.300 -0.259 0.000 1.029 112 R CA -1.386 54.608 56.100 -0.178 0.000 0.929 112 R CB 0.924 31.146 30.300 -0.131 0.000 1.046 112 R HN 0.281 nan 8.270 nan 0.000 0.461 113 P HA 0.003 nan 4.420 nan 0.000 0.268 113 P C 0.356 177.318 177.300 -0.563 0.000 1.205 113 P CA -0.072 62.578 63.100 -0.751 0.000 0.771 113 P CB 0.938 31.654 31.700 -1.640 0.000 0.858 114 T N -1.763 112.529 114.554 -0.438 0.000 3.023 114 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 114 T C 0.645 175.301 174.700 -0.072 0.000 1.093 114 T CA 0.055 62.052 62.100 -0.173 0.000 1.129 114 T CB -0.441 68.410 68.868 -0.029 0.000 0.899 114 T HN 0.504 nan 8.240 nan 0.000 0.491 115 W N 1.473 122.813 121.300 0.066 0.000 2.251 115 W HA 0.695 5.355 4.660 -0.000 0.000 0.329 115 W C -0.004 176.573 176.519 0.096 0.000 1.234 115 W CA -1.529 55.861 57.345 0.076 0.000 1.228 115 W CB 0.441 29.947 29.460 0.077 0.000 1.135 115 W HN -0.015 nan 8.180 nan 0.000 0.576 116 S N 2.562 118.501 115.700 0.397 0.000 2.505 116 S HA 0.177 4.646 4.470 -0.000 0.000 0.276 116 S C -1.216 173.667 174.600 0.471 0.000 1.274 116 S CA -1.041 57.354 58.200 0.324 0.000 1.053 116 S CB 0.857 64.179 63.200 0.203 0.000 0.919 116 S HN 0.236 nan 8.310 nan 0.000 0.490 117 P HA -0.019 nan 4.420 nan 0.000 0.225 117 P C -0.045 177.381 177.300 0.211 0.000 1.148 117 P CA 0.565 63.930 63.100 0.441 0.000 0.779 117 P CB -0.013 31.958 31.700 0.452 0.000 0.780 118 E N -1.315 118.979 120.200 0.157 0.000 2.694 118 E HA -0.146 4.204 4.350 -0.000 0.000 0.272 118 E C -0.060 176.557 176.600 0.028 0.000 1.040 118 E CA 0.768 57.232 56.400 0.107 0.000 0.809 118 E CB -2.238 27.540 29.700 0.130 0.000 1.389 118 E HN 0.487 nan 8.360 nan 0.000 0.413 119 S N 0.184 115.776 115.700 -0.180 0.000 2.579 119 S HA 0.421 4.891 4.470 -0.000 0.000 0.275 119 S C 0.010 174.487 174.600 -0.206 0.000 1.345 119 S CA -0.075 57.820 58.200 -0.509 0.000 1.031 119 S CB 0.685 63.255 63.200 -1.049 0.000 0.892 119 S HN 0.340 nan 8.310 nan 0.000 0.529 120 Y N -1.936 118.231 120.300 -0.222 0.000 2.571 120 Y HA 0.652 5.202 4.550 -0.000 0.000 0.341 120 Y C -2.750 173.078 175.900 -0.119 0.000 1.076 120 Y CA -2.591 55.434 58.100 -0.124 0.000 1.029 120 Y CB 0.839 39.267 38.460 -0.053 0.000 1.308 120 Y HN 0.405 nan 8.280 nan 0.000 0.461 121 P HA 0.087 nan 4.420 nan 0.000 0.245 121 P C -0.645 176.706 177.300 0.085 0.000 1.203 121 P CA 0.943 64.059 63.100 0.027 0.000 0.792 121 P CB 1.001 32.710 31.700 0.014 0.000 0.997 122 D N -0.808 119.715 120.400 0.206 0.000 2.890 122 D HA 0.373 5.013 4.640 -0.000 0.000 0.233 122 D C 0.547 176.964 176.300 0.195 0.000 1.306 122 D CA -0.474 53.612 54.000 0.143 0.000 0.929 122 D CB 2.210 43.049 40.800 0.064 0.000 1.512 122 D HN -0.185 nan 8.370 nan 0.000 0.568 123 A N 2.973 125.906 122.820 0.188 0.000 1.898 123 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 123 A C 2.023 179.631 177.584 0.041 0.000 1.181 123 A CA 1.359 53.530 52.037 0.223 0.000 0.620 123 A CB -0.233 18.880 19.000 0.188 0.000 0.819 123 A HN 0.453 nan 8.150 nan 0.000 0.442 124 V N -0.133 119.782 119.914 0.002 0.000 2.307 124 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 124 V C 2.571 178.598 176.094 -0.111 0.000 1.045 124 V CA 2.315 64.578 62.300 -0.062 0.000 1.024 124 V CB -0.676 31.126 31.823 -0.035 0.000 0.651 124 V HN 0.674 nan 8.190 nan 0.000 0.449 125 E N 0.620 120.775 120.200 -0.076 0.000 2.110 125 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 125 E C 1.795 178.300 176.600 -0.157 0.000 0.988 125 E CA 1.756 58.102 56.400 -0.091 0.000 0.804 125 E CB -0.354 29.318 29.700 -0.046 0.000 0.745 125 E HN 0.656 nan 8.360 nan 0.000 0.458 126 D N -1.395 118.871 120.400 -0.223 0.000 2.224 126 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 126 D C 1.735 177.750 176.300 -0.474 0.000 0.965 126 D CA 0.816 54.590 54.000 -0.376 0.000 0.852 126 D CB 0.211 40.539 40.800 -0.786 0.000 0.947 126 D HN 0.094 nan 8.370 nan 0.000 0.494 127 V N 0.538 120.084 119.914 -0.612 0.000 2.332 127 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 127 V C 2.442 178.339 176.094 -0.328 0.000 1.055 127 V CA 1.730 63.651 62.300 -0.630 0.000 1.038 127 V CB -0.431 31.095 31.823 -0.496 0.000 0.651 127 V HN 0.234 nan 8.190 nan 0.000 0.450 128 R N -0.520 119.836 120.500 -0.241 0.000 2.073 128 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 128 R C 2.456 178.673 176.300 -0.138 0.000 1.134 128 R CA 1.458 57.461 56.100 -0.162 0.000 0.952 128 R CB -0.474 29.752 30.300 -0.124 0.000 0.850 128 R HN 0.459 nan 8.270 nan 0.000 0.433 129 Q N 0.711 120.424 119.800 -0.145 0.000 2.084 129 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 129 Q C 1.931 177.872 176.000 -0.098 0.000 0.978 129 Q CA 1.842 57.580 55.803 -0.109 0.000 0.844 129 Q CB 0.053 28.725 28.738 -0.110 0.000 0.898 129 Q HN 0.239 nan 8.270 nan 0.000 0.426 130 S N 0.766 116.386 115.700 -0.132 0.000 2.383 130 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 130 S C 2.071 176.627 174.600 -0.073 0.000 1.026 130 S CA 0.740 58.890 58.200 -0.084 0.000 0.981 130 S CB -0.155 63.002 63.200 -0.072 0.000 0.818 130 S HN 0.336 nan 8.310 nan 0.000 0.472 131 L N 0.977 122.139 121.223 -0.102 0.000 2.046 131 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 131 L C 2.731 179.570 176.870 -0.052 0.000 1.077 131 L CA 0.973 55.764 54.840 -0.082 0.000 0.747 131 L CB -0.474 41.524 42.059 -0.101 0.000 0.896 131 L HN 0.153 nan 8.230 nan 0.000 0.432 132 R N 0.277 120.745 120.500 -0.054 0.000 2.075 132 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 132 R C 2.307 178.592 176.300 -0.024 0.000 1.126 132 R CA 1.098 57.176 56.100 -0.036 0.000 0.963 132 R CB -0.650 29.627 30.300 -0.039 0.000 0.858 132 R HN 0.390 nan 8.270 nan 0.000 0.435 133 R N 0.297 120.782 120.500 -0.024 0.000 2.103 133 R HA -0.095 4.245 4.340 -0.000 0.000 0.242 133 R C 2.395 178.695 176.300 -0.000 0.000 1.142 133 R CA 1.533 57.628 56.100 -0.008 0.000 0.960 133 R CB -0.409 29.891 30.300 -0.001 0.000 0.858 133 R HN 0.219 nan 8.270 nan 0.000 0.439 134 I N 0.406 120.974 120.570 -0.004 0.000 2.233 134 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 134 I C 2.049 178.187 176.117 0.036 0.000 1.093 134 I CA 1.236 62.541 61.300 0.009 0.000 1.380 134 I CB -0.239 37.742 38.000 -0.031 0.000 1.067 134 I HN 0.190 nan 8.210 nan 0.000 0.413 135 E N 0.474 120.689 120.200 0.026 0.000 2.085 135 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 135 E C 2.124 178.727 176.600 0.005 0.000 0.994 135 E CA 1.859 58.280 56.400 0.035 0.000 0.801 135 E CB -0.146 29.563 29.700 0.015 0.000 0.743 135 E HN 0.510 nan 8.360 nan 0.000 0.453 136 V N -0.518 119.387 119.914 -0.014 0.000 3.541 136 V HA 0.049 4.169 4.120 -0.000 0.000 0.267 136 V C 0.745 176.798 176.094 -0.069 0.000 1.213 136 V CA 0.080 62.357 62.300 -0.038 0.000 1.149 136 V CB -0.352 31.450 31.823 -0.035 0.000 0.822 136 V HN 0.093 nan 8.190 nan 0.000 0.462 137 N N 2.509 121.174 118.700 -0.057 0.000 2.470 137 N HA 0.199 4.939 4.740 -0.000 0.000 0.268 137 N C -1.580 173.803 175.510 -0.213 0.000 1.136 137 N CA -0.998 51.983 53.050 -0.116 0.000 0.961 137 N CB 1.919 40.393 38.487 -0.022 0.000 1.067 137 N HN 0.254 nan 8.380 nan 0.000 0.468 138 P HA 0.027 nan 4.420 nan 0.000 0.241 138 P C 0.278 177.325 177.300 -0.423 0.000 1.191 138 P CA 0.833 63.627 63.100 -0.511 0.000 0.771 138 P CB -0.040 31.250 31.700 -0.684 0.000 0.929 139 F N -1.212 118.759 119.950 0.036 0.000 2.704 139 F HA 0.172 4.699 4.527 -0.000 0.000 0.304 139 F C 0.816 176.649 175.800 0.054 0.000 1.094 139 F CA -0.226 57.796 58.000 0.037 0.000 1.275 139 F CB 0.563 39.582 39.000 0.031 0.000 1.073 139 F HN -0.380 nan 8.300 nan 0.000 0.586 140 V N 1.196 121.217 119.914 0.178 0.000 2.315 140 V HA 0.159 4.279 4.120 -0.000 0.000 0.265 140 V C 0.458 176.683 176.094 0.218 0.000 1.019 140 V CA 0.010 62.428 62.300 0.196 0.000 0.824 140 V CB 0.564 32.488 31.823 0.168 0.000 1.072 140 V HN 0.354 nan 8.190 nan 0.000 0.448 141 T N -1.973 112.655 114.554 0.123 0.000 3.058 141 T HA 0.186 4.536 4.350 -0.000 0.000 0.278 141 T C 1.181 175.786 174.700 -0.159 0.000 0.974 141 T CA -0.340 61.739 62.100 -0.034 0.000 0.893 141 T CB 0.246 69.094 68.868 -0.033 0.000 1.138 141 T HN 0.276 nan 8.240 nan 0.000 0.529 142 K N 1.848 122.231 120.400 -0.029 0.000 2.361 142 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 142 K C 0.955 177.525 176.600 -0.049 0.000 1.039 142 K CA 0.172 56.442 56.287 -0.029 0.000 1.001 142 K CB -0.280 32.249 32.500 0.050 0.000 0.795 142 K HN 0.777 nan 8.250 nan 0.000 0.495 143 H N 0.415 119.502 119.070 0.028 0.000 2.790 143 H HA 0.091 4.647 4.556 -0.000 0.000 0.358 143 H C 0.613 175.951 175.328 0.017 0.000 1.103 143 H CA 0.844 56.908 56.048 0.028 0.000 1.426 143 H CB 0.523 30.306 29.762 0.035 0.000 1.424 143 H HN -0.060 nan 8.280 nan 0.000 0.599 144 T N -0.929 113.679 114.554 0.091 0.000 3.023 144 T HA 0.138 4.488 4.350 -0.000 0.000 0.253 144 T C 0.548 175.305 174.700 0.095 0.000 1.038 144 T CA -0.079 62.045 62.100 0.040 0.000 0.962 144 T CB 0.184 69.063 68.868 0.017 0.000 1.018 144 T HN 0.480 nan 8.240 nan 0.000 0.521 145 S N 0.684 116.483 115.700 0.166 0.000 2.672 145 S HA 0.688 5.158 4.470 -0.000 0.000 0.291 145 S C -1.738 172.951 174.600 0.148 0.000 1.145 145 S CA -0.839 57.445 58.200 0.140 0.000 1.013 145 S CB 1.317 64.574 63.200 0.096 0.000 1.017 145 S HN 0.440 nan 8.310 nan 0.000 0.487 146 L N 5.734 127.025 121.223 0.113 0.000 2.404 146 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 146 L C -1.002 175.864 176.870 -0.007 0.000 0.980 146 L CA -0.041 54.801 54.840 0.003 0.000 0.836 146 L CB 1.371 43.389 42.059 -0.069 0.000 1.238 146 L HN 0.763 nan 8.230 nan 0.000 0.408 147 R N 3.175 123.676 120.500 0.002 0.000 2.651 147 R HA 0.817 5.157 4.340 -0.000 0.000 0.278 147 R C -0.719 175.482 176.300 -0.165 0.000 1.010 147 R CA -0.839 55.205 56.100 -0.093 0.000 0.896 147 R CB 2.287 32.596 30.300 0.015 0.000 1.211 147 R HN 0.829 nan 8.270 nan 0.000 0.456 148 G N 1.850 110.366 108.800 -0.472 0.000 2.452 148 G HA2 0.738 4.698 3.960 -0.000 0.000 0.324 148 G HA3 0.738 4.698 3.960 -0.000 0.000 0.324 148 G C -1.273 173.194 174.900 -0.722 0.000 1.214 148 G CA -0.326 44.549 45.100 -0.374 0.000 0.947 148 G HN 0.300 nan 8.290 nan 0.000 0.478 149 F N 0.131 120.083 119.950 0.002 0.000 2.599 149 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 149 F C -0.184 175.670 175.800 0.090 0.000 1.076 149 F CA -1.012 57.016 58.000 0.046 0.000 0.937 149 F CB 2.667 41.713 39.000 0.077 0.000 1.282 149 F HN 0.289 nan 8.300 nan 0.000 0.460 150 V N 2.845 122.926 119.914 0.278 0.000 2.384 150 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 150 V C -0.699 175.585 176.094 0.317 0.000 1.020 150 V CA -0.768 61.696 62.300 0.272 0.000 0.850 150 V CB 1.262 33.180 31.823 0.158 0.000 0.987 150 V HN 0.578 nan 8.190 nan 0.000 0.436 151 F N 4.628 124.703 119.950 0.209 0.000 2.438 151 F HA 0.381 4.907 4.527 -0.000 0.000 0.356 151 F C 0.404 176.297 175.800 0.155 0.000 1.099 151 F CA -0.474 57.621 58.000 0.158 0.000 1.185 151 F CB 0.725 39.809 39.000 0.139 0.000 1.115 151 F HN 0.529 nan 8.300 nan 0.000 0.526 152 D N 5.758 125.853 120.400 -0.508 0.000 2.339 152 D HA 0.088 4.728 4.640 -0.000 0.000 0.241 152 D C 1.121 176.940 176.300 -0.801 0.000 1.183 152 D CA -0.091 53.648 54.000 -0.434 0.000 0.859 152 D CB 1.398 42.052 40.800 -0.244 0.000 1.067 152 D HN 0.510 nan 8.370 nan 0.000 0.484 153 V N 2.573 122.224 119.914 -0.440 0.000 3.141 153 V HA 0.048 4.168 4.120 -0.000 0.000 0.265 153 V C 1.686 177.684 176.094 -0.160 0.000 1.126 153 V CA 1.342 63.475 62.300 -0.278 0.000 1.141 153 V CB -0.521 31.340 31.823 0.064 0.000 0.743 153 V HN 0.477 nan 8.190 nan 0.000 0.492 154 A N 1.473 124.200 122.820 -0.155 0.000 2.030 154 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 154 A C 2.304 179.830 177.584 -0.097 0.000 1.164 154 A CA 1.616 53.600 52.037 -0.087 0.000 0.697 154 A CB -0.383 18.584 19.000 -0.056 0.000 0.827 154 A HN 0.735 nan 8.150 nan 0.000 0.457 155 T N -6.465 107.994 114.554 -0.159 0.000 2.958 155 T HA 0.424 4.774 4.350 -0.000 0.000 0.256 155 T C 1.431 176.063 174.700 -0.113 0.000 0.983 155 T CA 1.129 63.164 62.100 -0.109 0.000 0.924 155 T CB 0.400 69.217 68.868 -0.085 0.000 1.136 155 T HN 1.633 nan 8.240 nan 0.000 0.506 156 G N 1.988 110.633 108.800 -0.258 0.000 2.179 156 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 156 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 156 G C -0.040 174.880 174.900 0.035 0.000 0.977 156 G CA 0.289 45.331 45.100 -0.097 0.000 0.641 156 G HN 0.705 nan 8.290 nan 0.000 0.533 157 K N 0.005 120.354 120.400 -0.086 0.000 2.185 157 K HA 0.632 4.952 4.320 -0.000 0.000 0.271 157 K C 0.304 176.955 176.600 0.084 0.000 1.013 157 K CA -0.507 55.795 56.287 0.025 0.000 0.943 157 K CB 1.319 33.823 32.500 0.005 0.000 0.998 157 K HN 0.175 nan 8.250 nan 0.000 0.468 158 L N 2.790 124.108 121.223 0.159 0.000 2.289 158 L HA 0.250 4.590 4.340 -0.000 0.000 0.285 158 L C -0.166 176.836 176.870 0.221 0.000 1.049 158 L CA -0.621 54.345 54.840 0.211 0.000 0.804 158 L CB 0.799 42.902 42.059 0.073 0.000 1.195 158 L HN 0.529 nan 8.230 nan 0.000 0.428 159 N N 3.000 121.858 118.700 0.264 0.000 2.443 159 N HA 0.176 4.916 4.740 -0.000 0.000 0.269 159 N C -0.731 174.919 175.510 0.234 0.000 0.985 159 N CA -0.481 52.695 53.050 0.210 0.000 0.921 159 N CB 2.174 40.725 38.487 0.108 0.000 1.195 159 N HN 0.589 nan 8.380 nan 0.000 0.492 160 E N 1.401 121.719 120.200 0.195 0.000 2.392 160 E HA 0.159 4.509 4.350 -0.000 0.000 0.264 160 E C -0.678 175.818 176.600 -0.173 0.000 1.024 160 E CA -0.290 56.017 56.400 -0.155 0.000 0.903 160 E CB 0.816 30.407 29.700 -0.181 0.000 0.963 160 E HN 0.154 nan 8.360 nan 0.000 0.432 161 V N 4.359 124.100 119.914 -0.290 0.000 2.472 161 V HA 0.076 4.196 4.120 -0.000 0.000 0.290 161 V C 1.017 176.996 176.094 -0.192 0.000 1.037 161 V CA -0.438 61.746 62.300 -0.194 0.000 0.908 161 V CB 1.591 33.298 31.823 -0.193 0.000 0.985 161 V HN 0.910 nan 8.190 nan 0.000 0.454 162 T N 4.829 119.306 114.554 -0.128 0.000 2.559 162 T HA 0.022 4.372 4.350 -0.000 0.000 0.251 162 T C -1.038 173.599 174.700 -0.104 0.000 1.122 162 T CA 1.031 63.068 62.100 -0.105 0.000 1.231 162 T CB -0.779 68.047 68.868 -0.070 0.000 0.881 162 T HN 0.610 nan 8.240 nan 0.000 0.397 163 P HA 0.000 nan 4.420 nan 0.000 0.216 163 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 163 P CB 0.000 31.661 31.700 -0.065 0.000 0.726