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_A 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 -0.045 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 2 T N -1.327 113.194 114.554 -0.056 0.000 2.897 2 T HA 0.555 4.905 4.350 -0.000 0.000 0.278 2 T C 1.588 176.211 174.700 -0.128 0.000 0.981 2 T CA -0.081 61.970 62.100 -0.082 0.000 0.973 2 T CB 1.652 70.474 68.868 -0.076 0.000 1.092 2 T HN 0.386 nan 8.240 nan 0.000 0.543 3 V N 1.017 120.817 119.914 -0.191 0.000 2.407 3 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 3 V C 2.996 178.841 176.094 -0.414 0.000 1.055 3 V CA 2.390 64.474 62.300 -0.360 0.000 1.049 3 V CB -1.571 29.980 31.823 -0.453 0.000 0.662 3 V HN 1.086 nan 8.190 nan 0.000 0.455 4 T N -0.119 114.289 114.554 -0.243 0.000 2.665 4 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 4 T C 1.663 176.332 174.700 -0.052 0.000 1.035 4 T CA 1.865 63.894 62.100 -0.119 0.000 1.151 4 T CB -0.443 68.388 68.868 -0.061 0.000 0.862 4 T HN 0.498 nan 8.240 nan 0.000 0.438 5 D N 1.187 121.552 120.400 -0.059 0.000 2.123 5 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 5 D C 1.957 178.256 176.300 -0.002 0.000 0.992 5 D CA 1.093 55.078 54.000 -0.025 0.000 0.833 5 D CB -0.406 40.375 40.800 -0.031 0.000 0.954 5 D HN 0.364 nan 8.370 nan 0.000 0.455 6 D N -0.318 120.066 120.400 -0.026 0.000 2.117 6 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 6 D C 2.076 178.474 176.300 0.164 0.000 0.982 6 D CA 0.688 54.708 54.000 0.032 0.000 0.828 6 D CB -0.450 40.343 40.800 -0.011 0.000 0.967 6 D HN 0.258 nan 8.370 nan 0.000 0.464 7 Y N 0.977 121.261 120.300 -0.027 0.000 2.224 7 Y HA -0.028 4.522 4.550 -0.000 0.000 0.289 7 Y C 2.462 178.339 175.900 -0.038 0.000 1.146 7 Y CA 0.152 58.229 58.100 -0.038 0.000 1.182 7 Y CB -0.870 37.561 38.460 -0.049 0.000 0.983 7 Y HN -0.007 nan 8.280 nan 0.000 0.524 8 L N -0.972 120.330 121.223 0.132 0.000 2.046 8 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 8 L C 2.662 179.561 176.870 0.048 0.000 1.077 8 L CA 1.139 56.015 54.840 0.060 0.000 0.747 8 L CB -0.855 41.225 42.059 0.034 0.000 0.896 8 L HN 0.126 nan 8.230 nan 0.000 0.432 9 A N 0.366 123.219 122.820 0.055 0.000 1.902 9 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 9 A C 2.014 179.630 177.584 0.052 0.000 1.181 9 A CA 1.921 53.985 52.037 0.046 0.000 0.623 9 A CB -0.581 18.444 19.000 0.041 0.000 0.818 9 A HN 0.440 nan 8.150 nan 0.000 0.443 10 N N 0.474 119.214 118.700 0.065 0.000 2.223 10 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 10 N C 1.593 177.134 175.510 0.051 0.000 1.016 10 N CA 1.259 54.339 53.050 0.049 0.000 0.863 10 N CB -0.716 37.785 38.487 0.023 0.000 0.983 10 N HN 0.720 nan 8.380 nan 0.000 0.429 11 N N 1.077 119.798 118.700 0.036 0.000 2.244 11 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 11 N C 1.435 177.001 175.510 0.094 0.000 1.016 11 N CA 0.756 53.837 53.050 0.052 0.000 0.866 11 N CB 0.173 38.659 38.487 -0.001 0.000 0.980 11 N HN -0.048 nan 8.380 nan 0.000 0.430 12 V N 1.753 121.702 119.914 0.058 0.000 2.287 12 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 12 V C 1.780 177.907 176.094 0.056 0.000 1.053 12 V CA 1.909 64.236 62.300 0.046 0.000 1.027 12 V CB -0.603 31.238 31.823 0.031 0.000 0.646 12 V HN 0.283 nan 8.190 nan 0.000 0.447 13 D N -1.219 119.221 120.400 0.067 0.000 2.117 13 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 13 D C 1.924 178.277 176.300 0.087 0.000 0.982 13 D CA 1.423 55.461 54.000 0.064 0.000 0.828 13 D CB -0.357 40.479 40.800 0.060 0.000 0.967 13 D HN 0.587 nan 8.370 nan 0.000 0.464 14 Y N 1.721 122.021 120.300 0.001 0.000 2.128 14 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 14 Y C 2.257 178.189 175.900 0.053 0.000 1.154 14 Y CA 1.903 60.012 58.100 0.016 0.000 1.149 14 Y CB -0.328 38.122 38.460 -0.017 0.000 0.976 14 Y HN -0.048 nan 8.280 nan 0.000 0.505 15 A N -0.341 122.505 122.820 0.043 0.000 1.969 15 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 15 A C 2.401 179.976 177.584 -0.015 0.000 1.169 15 A CA 1.836 53.854 52.037 -0.032 0.000 0.635 15 A CB -1.272 17.727 19.000 -0.001 0.000 0.810 15 A HN 0.625 nan 8.150 nan 0.000 0.445 16 S N -0.775 114.919 115.700 -0.010 0.000 2.399 16 S HA 0.059 4.529 4.470 -0.000 0.000 0.231 16 S C 1.497 176.083 174.600 -0.023 0.000 1.022 16 S CA 1.159 59.355 58.200 -0.007 0.000 0.983 16 S CB -0.573 62.627 63.200 -0.000 0.000 0.803 16 S HN 0.765 nan 8.310 nan 0.000 0.480 17 G N 0.191 108.954 108.800 -0.062 0.000 3.805 17 G HA2 0.430 4.389 3.960 -0.000 0.000 0.290 17 G HA3 0.430 4.389 3.960 -0.000 0.000 0.290 17 G C -0.422 174.394 174.900 -0.140 0.000 1.077 17 G CA -0.636 44.411 45.100 -0.087 0.000 0.852 17 G HN 0.426 nan 8.290 nan 0.000 0.531 18 F N 2.609 122.389 119.950 -0.284 0.000 2.394 18 F HA 0.531 5.058 4.527 -0.000 0.000 0.340 18 F C 0.335 176.039 175.800 -0.161 0.000 1.105 18 F CA -1.118 56.691 58.000 -0.318 0.000 1.124 18 F CB 1.138 39.929 39.000 -0.348 0.000 1.145 18 F HN -0.024 nan 8.300 nan 0.000 0.505 19 K N 5.253 125.052 120.400 -1.002 0.000 2.450 19 K HA 0.804 5.124 4.320 -0.000 0.000 0.257 19 K C -0.730 175.276 176.600 -0.990 0.000 0.953 19 K CA -0.793 55.075 56.287 -0.698 0.000 0.844 19 K CB 1.576 33.840 32.500 -0.393 0.000 1.103 19 K HN 0.855 nan 8.250 nan 0.000 0.429 20 G N 2.599 111.099 108.800 -0.500 0.000 2.495 20 G HA2 0.459 4.419 3.960 -0.000 0.000 0.294 20 G HA3 0.459 4.419 3.960 -0.000 0.000 0.294 20 G C -2.874 172.059 174.900 0.055 0.000 1.397 20 G CA -0.881 44.119 45.100 -0.167 0.000 0.790 20 G HN 0.519 nan 8.290 nan 0.000 0.486 21 P HA 0.595 nan 4.420 nan 0.000 0.276 21 P C -0.519 176.805 177.300 0.040 0.000 1.244 21 P CA -0.443 62.725 63.100 0.114 0.000 0.801 21 P CB 1.311 33.070 31.700 0.099 0.000 1.006 22 L N 1.283 122.538 121.223 0.054 0.000 2.358 22 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 22 L C -1.811 175.077 176.870 0.030 0.000 1.032 22 L CA -2.117 52.736 54.840 0.022 0.000 0.805 22 L CB 0.461 42.532 42.059 0.021 0.000 1.253 22 L HN 0.327 nan 8.230 nan 0.000 0.452 23 P HA 0.102 nan 4.420 nan 0.000 0.269 23 P C 0.458 177.766 177.300 0.013 0.000 1.215 23 P CA -0.297 62.809 63.100 0.010 0.000 0.780 23 P CB 0.684 32.381 31.700 -0.005 0.000 0.898 24 M N 1.504 121.117 119.600 0.021 0.000 2.099 24 M HA 0.012 4.491 4.480 -0.000 0.000 0.262 24 M C -1.338 174.967 176.300 0.009 0.000 1.067 24 M CA 0.963 56.284 55.300 0.035 0.000 1.124 24 M CB -1.151 31.478 32.600 0.048 0.000 1.353 24 M HN 0.261 nan 8.290 nan 0.000 0.410 25 P HA 0.139 nan 4.420 nan 0.000 0.267 25 P C -2.467 174.700 177.300 -0.221 0.000 1.205 25 P CA -0.752 62.287 63.100 -0.101 0.000 0.765 25 P CB -0.294 31.358 31.700 -0.080 0.000 0.828 26 P HA -0.076 nan 4.420 nan 0.000 0.260 26 P C 0.987 178.011 177.300 -0.460 0.000 1.185 26 P CA 0.564 63.424 63.100 -0.399 0.000 0.763 26 P CB 0.134 31.511 31.700 -0.540 0.000 0.776 27 S N 3.329 118.854 115.700 -0.292 0.000 2.442 27 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 27 S C 1.207 175.697 174.600 -0.182 0.000 1.007 27 S CA 0.925 58.985 58.200 -0.233 0.000 0.965 27 S CB -0.417 62.722 63.200 -0.102 0.000 0.773 27 S HN 0.286 nan 8.310 nan 0.000 0.504 28 K N 0.439 120.734 120.400 -0.175 0.000 2.358 28 K HA 0.147 4.467 4.320 -0.000 0.000 0.197 28 K C -0.357 176.267 176.600 0.040 0.000 1.025 28 K CA -0.072 56.199 56.287 -0.027 0.000 1.104 28 K CB -0.280 32.191 32.500 -0.049 0.000 0.855 28 K HN 0.556 nan 8.250 nan 0.000 0.531 29 H N -0.123 118.903 119.070 -0.073 0.000 2.692 29 H HA -0.204 4.352 4.556 -0.000 0.000 0.316 29 H C -0.193 175.113 175.328 -0.036 0.000 1.176 29 H CA 0.777 56.792 56.048 -0.054 0.000 1.142 29 H CB -1.804 27.944 29.762 -0.024 0.000 1.475 29 H HN 0.282 nan 8.280 nan 0.000 0.423 30 I N -0.322 120.237 120.570 -0.018 0.000 2.686 30 I HA 0.648 4.817 4.170 -0.000 0.000 0.295 30 I C -0.810 175.303 176.117 -0.006 0.000 1.114 30 I CA -0.656 60.647 61.300 0.005 0.000 1.038 30 I CB 1.825 39.818 38.000 -0.013 0.000 1.238 30 I HN 0.231 nan 8.210 nan 0.000 0.420 31 A N 7.874 130.723 122.820 0.048 0.000 2.342 31 A HA 0.782 5.102 4.320 -0.000 0.000 0.323 31 A C -1.124 176.490 177.584 0.051 0.000 1.125 31 A CA -0.573 51.513 52.037 0.083 0.000 0.785 31 A CB 0.994 20.073 19.000 0.133 0.000 1.221 31 A HN 0.491 nan 8.150 nan 0.000 0.463 32 I N 2.719 123.314 120.570 0.041 0.000 2.377 32 I HA 0.423 4.593 4.170 -0.000 0.000 0.293 32 I C -0.415 175.728 176.117 0.043 0.000 0.987 32 I CA -0.671 60.645 61.300 0.026 0.000 1.185 32 I CB 1.188 39.179 38.000 -0.016 0.000 1.341 32 I HN 0.268 nan 8.210 nan 0.000 0.455 33 V N 5.084 125.030 119.914 0.053 0.000 2.417 33 V HA 0.870 4.990 4.120 -0.000 0.000 0.291 33 V C 0.253 176.387 176.094 0.067 0.000 1.024 33 V CA -0.440 61.894 62.300 0.055 0.000 0.861 33 V CB 1.469 33.328 31.823 0.060 0.000 0.985 33 V HN 0.966 nan 8.190 nan 0.000 0.436 34 A N 3.050 125.899 122.820 0.048 0.000 2.566 34 A HA 0.709 5.029 4.320 -0.000 0.000 0.292 34 A C -0.474 177.130 177.584 0.034 0.000 1.112 34 A CA -0.481 51.584 52.037 0.047 0.000 0.707 34 A CB 1.479 20.483 19.000 0.006 0.000 1.302 34 A HN 0.919 nan 8.150 nan 0.000 0.409 35 C N 1.658 120.990 119.300 0.054 0.000 2.657 35 C HA 0.406 4.866 4.460 -0.000 0.000 0.404 35 C C 2.233 177.228 174.990 0.009 0.000 1.291 35 C CA 0.279 59.331 59.018 0.058 0.000 2.218 35 C CB -0.402 27.455 27.740 0.195 0.000 2.687 35 C HN 0.906 nan 8.230 nan 0.000 0.634 36 M N 2.199 121.804 119.600 0.009 0.000 2.630 36 M HA 0.068 4.548 4.480 -0.000 0.000 0.254 36 M C 0.727 177.011 176.300 -0.026 0.000 1.092 36 M CA 0.802 56.095 55.300 -0.012 0.000 1.087 36 M CB -0.618 31.976 32.600 -0.009 0.000 1.453 36 M HN 0.688 nan 8.290 nan 0.000 0.509 37 D N 2.066 122.445 120.400 -0.034 0.000 2.730 37 D HA -0.074 4.566 4.640 -0.000 0.000 0.225 37 D C 1.016 177.266 176.300 -0.084 0.000 1.107 37 D CA 0.842 54.797 54.000 -0.076 0.000 0.837 37 D CB 1.099 41.736 40.800 -0.271 0.000 1.171 37 D HN 0.449 nan 8.370 nan 0.000 0.498 38 A N 5.085 127.882 122.820 -0.039 0.000 2.125 38 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 38 A C 1.980 179.548 177.584 -0.026 0.000 1.156 38 A CA 1.058 53.082 52.037 -0.021 0.000 0.671 38 A CB 0.004 19.008 19.000 0.007 0.000 0.794 38 A HN 0.671 nan 8.150 nan 0.000 0.459 39 R N -1.536 118.941 120.500 -0.038 0.000 2.317 39 R HA 0.247 4.587 4.340 -0.000 0.000 0.208 39 R C -0.898 175.394 176.300 -0.013 0.000 0.914 39 R CA -0.142 55.962 56.100 0.008 0.000 1.060 39 R CB 0.102 30.436 30.300 0.056 0.000 1.015 39 R HN 0.261 nan 8.270 nan 0.000 0.498 40 L N 1.668 122.814 121.223 -0.129 0.000 2.272 40 L HA 0.165 4.505 4.340 -0.000 0.000 0.284 40 L C -0.418 176.338 176.870 -0.190 0.000 1.045 40 L CA -0.313 54.365 54.840 -0.269 0.000 0.842 40 L CB 1.202 43.055 42.059 -0.342 0.000 1.224 40 L HN -0.129 nan 8.230 nan 0.000 0.430 41 D N 2.764 123.063 120.400 -0.168 0.000 2.468 41 D HA 0.111 4.751 4.640 -0.000 0.000 0.218 41 D C 1.049 177.289 176.300 -0.100 0.000 1.155 41 D CA -0.114 53.828 54.000 -0.097 0.000 0.924 41 D CB 1.131 41.898 40.800 -0.055 0.000 1.029 41 D HN 0.236 nan 8.370 nan 0.000 0.515 42 V N 4.074 123.949 119.914 -0.065 0.000 2.343 42 V HA -0.277 3.842 4.120 -0.000 0.000 0.247 42 V C 1.626 177.715 176.094 -0.008 0.000 1.051 42 V CA 1.390 63.647 62.300 -0.071 0.000 1.036 42 V CB -0.837 30.969 31.823 -0.028 0.000 0.654 42 V HN 0.554 nan 8.190 nan 0.000 0.451 43 Y N 0.702 120.945 120.300 -0.096 0.000 2.097 43 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 43 Y C 2.777 178.638 175.900 -0.065 0.000 1.152 43 Y CA 1.783 59.842 58.100 -0.068 0.000 1.136 43 Y CB -0.374 38.056 38.460 -0.051 0.000 0.975 43 Y HN 0.095 nan 8.280 nan 0.000 0.498 44 R N -0.571 119.989 120.500 0.100 0.000 2.115 44 R HA -0.138 4.202 4.340 -0.000 0.000 0.226 44 R C 2.373 178.671 176.300 -0.004 0.000 1.100 44 R CA 1.182 57.307 56.100 0.041 0.000 0.980 44 R CB -0.499 29.821 30.300 0.034 0.000 0.875 44 R HN 0.432 nan 8.270 nan 0.000 0.445 45 M N 0.648 120.219 119.600 -0.049 0.000 2.144 45 M HA -0.173 4.307 4.480 -0.000 0.000 0.260 45 M C 1.276 177.535 176.300 -0.070 0.000 1.067 45 M CA 1.784 57.034 55.300 -0.083 0.000 1.095 45 M CB 0.169 32.617 32.600 -0.253 0.000 1.365 45 M HN 0.122 nan 8.290 nan 0.000 0.406 46 L N -1.137 120.029 121.223 -0.094 0.000 2.766 46 L HA 0.307 4.646 4.340 -0.000 0.000 0.242 46 L C 0.998 177.812 176.870 -0.093 0.000 1.136 46 L CA 0.249 55.021 54.840 -0.113 0.000 0.933 46 L CB 0.313 42.277 42.059 -0.159 0.000 1.241 46 L HN 0.582 nan 8.230 nan 0.000 0.522 47 G N 1.954 110.718 108.800 -0.061 0.000 2.246 47 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 47 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 47 G C 0.145 175.004 174.900 -0.068 0.000 1.055 47 G CA -0.033 45.044 45.100 -0.040 0.000 0.851 47 G HN 0.318 nan 8.290 nan 0.000 0.500 48 I N -0.177 120.315 120.570 -0.131 0.000 2.529 48 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 48 I C 0.897 176.962 176.117 -0.087 0.000 1.082 48 I CA 0.063 61.212 61.300 -0.252 0.000 1.406 48 I CB 0.772 38.363 38.000 -0.683 0.000 1.405 48 I HN 0.055 nan 8.210 nan 0.000 0.548 49 K N 4.793 125.161 120.400 -0.053 0.000 2.123 49 K HA 0.391 4.711 4.320 -0.000 0.000 0.248 49 K C -0.504 176.173 176.600 0.128 0.000 0.969 49 K CA -0.897 55.431 56.287 0.069 0.000 0.882 49 K CB 1.110 33.624 32.500 0.023 0.000 1.080 49 K HN 0.464 nan 8.250 nan 0.000 0.441 50 E N 0.169 120.494 120.200 0.209 0.000 2.529 50 E HA -0.059 4.291 4.350 -0.000 0.000 0.259 50 E C 0.728 177.390 176.600 0.102 0.000 0.966 50 E CA 1.086 57.617 56.400 0.219 0.000 0.937 50 E CB 0.177 29.978 29.700 0.168 0.000 0.923 50 E HN 0.867 nan 8.360 nan 0.000 0.468 51 G N 3.119 111.979 108.800 0.100 0.000 2.175 51 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 51 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 51 G C 0.731 175.602 174.900 -0.048 0.000 0.982 51 G CA 0.444 45.559 45.100 0.025 0.000 0.641 51 G HN 0.628 nan 8.290 nan 0.000 0.527 52 E N -0.142 120.019 120.200 -0.065 0.000 2.140 52 E HA 0.473 4.822 4.350 -0.000 0.000 0.191 52 E C 1.177 177.669 176.600 -0.179 0.000 0.973 52 E CA 0.893 57.218 56.400 -0.125 0.000 0.829 52 E CB 0.305 29.932 29.700 -0.122 0.000 0.781 52 E HN 0.891 nan 8.360 nan 0.000 0.466 53 A N 0.445 123.155 122.820 -0.182 0.000 2.486 53 A HA 0.463 4.783 4.320 -0.000 0.000 0.300 53 A C -1.566 175.961 177.584 -0.095 0.000 1.048 53 A CA -0.607 51.318 52.037 -0.187 0.000 0.696 53 A CB 0.665 19.542 19.000 -0.206 0.000 1.278 53 A HN 0.153 nan 8.150 nan 0.000 0.405 54 H N -0.019 119.030 119.070 -0.035 0.000 2.582 54 H HA 0.480 5.036 4.556 -0.000 0.000 0.345 54 H C -0.596 174.730 175.328 -0.003 0.000 1.104 54 H CA -0.169 55.878 56.048 -0.001 0.000 1.390 54 H CB 1.337 31.102 29.762 0.005 0.000 1.461 54 H HN 0.351 nan 8.280 nan 0.000 0.551 55 V N 5.685 125.699 119.914 0.166 0.000 2.483 55 V HA 0.254 4.374 4.120 -0.000 0.000 0.297 55 V C -0.220 175.914 176.094 0.067 0.000 1.027 55 V CA -0.504 61.855 62.300 0.099 0.000 0.855 55 V CB 1.332 33.232 31.823 0.128 0.000 0.995 55 V HN 0.581 nan 8.190 nan 0.000 0.424 56 I N 5.579 126.175 120.570 0.044 0.000 2.404 56 I HA 0.650 4.820 4.170 -0.000 0.000 0.293 56 I C -0.048 176.079 176.117 0.017 0.000 0.992 56 I CA -0.510 60.802 61.300 0.020 0.000 1.149 56 I CB 1.652 39.661 38.000 0.015 0.000 1.315 56 I HN 0.481 nan 8.210 nan 0.000 0.446 57 R N 4.679 125.181 120.500 0.005 0.000 2.604 57 R HA 0.534 4.874 4.340 -0.000 0.000 0.281 57 R C -1.352 174.942 176.300 -0.010 0.000 1.020 57 R CA -0.974 55.127 56.100 0.001 0.000 0.899 57 R CB 2.188 32.486 30.300 -0.004 0.000 1.205 57 R HN 0.781 nan 8.270 nan 0.000 0.450 58 N N 0.156 118.852 118.700 -0.007 0.000 3.243 58 N HA 0.376 5.116 4.740 -0.000 0.000 0.280 58 N C -1.440 174.065 175.510 -0.008 0.000 1.545 58 N CA -1.000 52.039 53.050 -0.020 0.000 0.854 58 N CB 0.715 39.185 38.487 -0.028 0.000 1.612 58 N HN 0.528 nan 8.380 nan 0.000 0.577 59 A N -0.945 121.863 122.820 -0.020 0.000 2.484 59 A HA 0.520 4.840 4.320 -0.000 0.000 0.268 59 A C 1.417 179.016 177.584 0.025 0.000 1.114 59 A CA 0.602 52.639 52.037 -0.000 0.000 0.780 59 A CB -1.720 17.264 19.000 -0.026 0.000 1.061 59 A HN 1.907 nan 8.150 nan 0.000 0.505 60 G N 1.004 109.828 108.800 0.040 0.000 2.175 60 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.244 60 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.244 60 G C 1.050 175.918 174.900 -0.054 0.000 0.982 60 G CA 0.495 45.630 45.100 0.059 0.000 0.641 60 G HN 2.505 nan 8.290 nan 0.000 0.527 61 C N -0.666 118.599 119.300 -0.058 0.000 4.167 61 C HA -0.109 4.351 4.460 -0.000 0.000 0.302 61 C C 0.933 175.914 174.990 -0.015 0.000 1.384 61 C CA 0.156 59.126 59.018 -0.080 0.000 2.041 61 C CB -2.461 25.186 27.740 -0.156 0.000 1.303 61 C HN 1.381 nan 8.230 nan 0.000 0.718 62 V N 2.570 122.505 119.914 0.036 0.000 2.461 62 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 62 V C 0.827 176.953 176.094 0.054 0.000 1.047 62 V CA 0.017 62.358 62.300 0.068 0.000 0.955 62 V CB 1.727 33.603 31.823 0.089 0.000 0.988 62 V HN 0.339 nan 8.190 nan 0.000 0.471 63 V N 5.784 125.730 119.914 0.054 0.000 2.157 63 V HA 0.080 4.200 4.120 -0.000 0.000 0.241 63 V C 1.107 177.227 176.094 0.044 0.000 1.349 63 V CA -0.018 62.309 62.300 0.044 0.000 1.319 63 V CB -0.626 31.218 31.823 0.034 0.000 1.421 63 V HN 1.099 nan 8.190 nan 0.000 0.501 64 T N -0.711 113.867 114.554 0.041 0.000 2.770 64 T HA 0.164 4.514 4.350 -0.000 0.000 0.281 64 T C 0.988 175.716 174.700 0.046 0.000 0.981 64 T CA -0.560 61.565 62.100 0.042 0.000 0.955 64 T CB 0.924 69.807 68.868 0.024 0.000 1.060 64 T HN 0.366 nan 8.240 nan 0.000 0.531 65 D N 0.076 120.506 120.400 0.051 0.000 2.149 65 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 65 D C 1.688 178.007 176.300 0.032 0.000 0.990 65 D CA 1.176 55.209 54.000 0.054 0.000 0.839 65 D CB -0.385 40.447 40.800 0.053 0.000 0.948 65 D HN 0.693 nan 8.370 nan 0.000 0.460 66 D N -0.049 120.360 120.400 0.015 0.000 2.117 66 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 66 D C 2.099 178.401 176.300 0.002 0.000 0.987 66 D CA 0.472 54.470 54.000 -0.002 0.000 0.829 66 D CB -0.012 40.776 40.800 -0.020 0.000 0.961 66 D HN -0.004 nan 8.370 nan 0.000 0.460 67 V N 1.145 121.067 119.914 0.013 0.000 2.295 67 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 67 V C 2.574 178.690 176.094 0.037 0.000 1.049 67 V CA 1.014 63.327 62.300 0.021 0.000 1.024 67 V CB -0.332 31.508 31.823 0.028 0.000 0.648 67 V HN 0.264 nan 8.190 nan 0.000 0.447 68 I N 0.120 120.723 120.570 0.055 0.000 2.127 68 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 68 I C 2.617 178.774 176.117 0.067 0.000 1.075 68 I CA 1.916 63.268 61.300 0.087 0.000 1.334 68 I CB -1.315 36.765 38.000 0.133 0.000 1.040 68 I HN 0.368 nan 8.210 nan 0.000 0.405 69 R N 0.971 121.489 120.500 0.032 0.000 2.112 69 R HA -0.200 4.140 4.340 -0.000 0.000 0.242 69 R C 2.456 178.751 176.300 -0.009 0.000 1.137 69 R CA 2.466 58.562 56.100 -0.007 0.000 0.944 69 R CB -0.132 30.155 30.300 -0.022 0.000 0.857 69 R HN 0.264 nan 8.270 nan 0.000 0.435 70 S N 0.828 116.521 115.700 -0.012 0.000 2.368 70 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 70 S C 1.917 176.508 174.600 -0.014 0.000 1.030 70 S CA 1.313 59.492 58.200 -0.035 0.000 0.999 70 S CB -0.175 62.999 63.200 -0.042 0.000 0.844 70 S HN 0.303 nan 8.310 nan 0.000 0.459 71 L N 0.933 122.173 121.223 0.029 0.000 2.141 71 L HA -0.073 4.266 4.340 -0.000 0.000 0.209 71 L C 2.737 179.658 176.870 0.085 0.000 1.094 71 L CA 0.996 55.876 54.840 0.067 0.000 0.763 71 L CB -0.631 41.477 42.059 0.082 0.000 0.908 71 L HN 0.316 nan 8.230 nan 0.000 0.437 72 A N 0.447 123.312 122.820 0.075 0.000 1.877 72 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 72 A C 2.204 179.819 177.584 0.052 0.000 1.186 72 A CA 1.472 53.556 52.037 0.078 0.000 0.620 72 A CB -0.610 18.427 19.000 0.061 0.000 0.822 72 A HN 0.312 nan 8.150 nan 0.000 0.443 73 I N -0.719 119.863 120.570 0.020 0.000 2.179 73 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 73 I C 2.853 178.997 176.117 0.045 0.000 1.088 73 I CA 1.523 62.829 61.300 0.010 0.000 1.357 73 I CB -0.304 37.679 38.000 -0.030 0.000 1.051 73 I HN 0.410 nan 8.210 nan 0.000 0.409 74 S N 0.167 115.896 115.700 0.049 0.000 2.365 74 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 74 S C 2.020 176.730 174.600 0.184 0.000 1.039 74 S CA 1.890 60.194 58.200 0.172 0.000 1.033 74 S CB -0.178 63.154 63.200 0.220 0.000 0.887 74 S HN 0.458 nan 8.310 nan 0.000 0.447 75 Q N -0.257 119.625 119.800 0.137 0.000 2.033 75 Q HA 0.059 4.399 4.340 -0.000 0.000 0.196 75 Q C 2.635 178.694 176.000 0.099 0.000 0.970 75 Q CA 0.963 56.840 55.803 0.124 0.000 0.828 75 Q CB -0.147 28.664 28.738 0.123 0.000 0.895 75 Q HN 0.500 nan 8.270 nan 0.000 0.440 76 R N 0.164 120.714 120.500 0.083 0.000 2.093 76 R HA 0.022 4.361 4.340 -0.000 0.000 0.224 76 R C 2.117 178.452 176.300 0.059 0.000 1.101 76 R CA 0.866 57.004 56.100 0.064 0.000 0.979 76 R CB 0.032 30.363 30.300 0.052 0.000 0.877 76 R HN 0.212 nan 8.270 nan 0.000 0.441 77 L N -0.223 121.038 121.223 0.063 0.000 2.408 77 L HA 0.117 4.456 4.340 -0.000 0.000 0.215 77 L C 1.463 178.378 176.870 0.076 0.000 1.081 77 L CA 0.511 55.385 54.840 0.058 0.000 0.840 77 L CB 0.263 42.348 42.059 0.043 0.000 1.002 77 L HN 0.118 nan 8.230 nan 0.000 0.468 78 L N -0.809 120.478 121.223 0.107 0.000 3.069 78 L HA 0.369 4.708 4.340 -0.000 0.000 0.271 78 L C 1.066 177.994 176.870 0.096 0.000 1.201 78 L CA 0.134 55.044 54.840 0.118 0.000 1.015 78 L CB 0.728 42.924 42.059 0.230 0.000 1.371 78 L HN 0.285 nan 8.230 nan 0.000 0.574 79 G N 1.214 110.087 108.800 0.121 0.000 2.160 79 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.251 79 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.251 79 G C 0.431 175.476 174.900 0.241 0.000 1.008 79 G CA 0.588 45.792 45.100 0.175 0.000 0.724 79 G HN 0.420 nan 8.290 nan 0.000 0.514 80 T N -2.749 111.898 114.554 0.155 0.000 2.913 80 T HA 0.674 5.023 4.350 -0.000 0.000 0.297 80 T C 0.944 175.733 174.700 0.149 0.000 1.029 80 T CA 0.029 62.217 62.100 0.146 0.000 1.104 80 T CB 1.665 70.595 68.868 0.104 0.000 0.964 80 T HN 0.361 nan 8.240 nan 0.000 0.532 81 R N 0.299 120.885 120.500 0.143 0.000 2.539 81 R HA 0.212 4.552 4.340 -0.000 0.000 0.342 81 R C -0.164 176.220 176.300 0.139 0.000 0.941 81 R CA -0.232 55.942 56.100 0.124 0.000 1.146 81 R CB 0.942 31.283 30.300 0.068 0.000 1.541 81 R HN 0.703 nan 8.270 nan 0.000 0.525 82 E N 1.230 121.502 120.200 0.121 0.000 2.266 82 E HA 0.469 4.819 4.350 -0.000 0.000 0.268 82 E C -0.930 175.715 176.600 0.074 0.000 0.879 82 E CA -0.633 55.825 56.400 0.098 0.000 0.762 82 E CB 2.920 32.663 29.700 0.072 0.000 1.199 82 E HN -0.014 nan 8.360 nan 0.000 0.422 83 I N 3.364 123.957 120.570 0.039 0.000 2.466 83 I HA 0.418 4.587 4.170 -0.000 0.000 0.289 83 I C -0.580 175.562 176.117 0.042 0.000 1.026 83 I CA -0.672 60.635 61.300 0.012 0.000 1.078 83 I CB 1.514 39.468 38.000 -0.076 0.000 1.249 83 I HN 0.336 nan 8.210 nan 0.000 0.429 84 I N 6.679 127.291 120.570 0.070 0.000 2.378 84 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 84 I C -0.626 175.572 176.117 0.135 0.000 0.992 84 I CA -0.616 60.770 61.300 0.143 0.000 1.154 84 I CB 1.688 39.748 38.000 0.099 0.000 1.315 84 I HN 0.285 nan 8.210 nan 0.000 0.448 85 L N 7.252 128.584 121.223 0.181 0.000 2.307 85 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 85 L C -0.773 176.259 176.870 0.270 0.000 1.023 85 L CA -0.655 54.288 54.840 0.171 0.000 0.810 85 L CB 1.370 43.488 42.059 0.098 0.000 1.231 85 L HN 0.423 nan 8.230 nan 0.000 0.423 86 L N 3.453 124.829 121.223 0.254 0.000 2.353 86 L HA 0.424 4.764 4.340 -0.000 0.000 0.270 86 L C -0.403 176.678 176.870 0.351 0.000 1.003 86 L CA -0.632 54.379 54.840 0.286 0.000 0.862 86 L CB 1.008 43.159 42.059 0.153 0.000 1.221 86 L HN 0.551 nan 8.230 nan 0.000 0.430 87 H N 1.029 120.216 119.070 0.194 0.000 2.497 87 H HA 0.631 5.187 4.556 -0.000 0.000 0.331 87 H C -0.474 175.051 175.328 0.328 0.000 1.457 87 H CA -0.398 55.775 56.048 0.208 0.000 1.459 87 H CB 1.067 30.884 29.762 0.093 0.000 1.728 87 H HN 0.650 nan 8.280 nan 0.000 0.691 88 H N -3.650 115.607 119.070 0.313 0.000 3.014 88 H HA 0.414 4.970 4.556 -0.000 0.000 0.337 88 H C -0.883 174.564 175.328 0.198 0.000 1.320 88 H CA -0.940 55.280 56.048 0.286 0.000 1.128 88 H CB 0.257 30.231 29.762 0.353 0.000 1.862 88 H HN 0.658 nan 8.280 nan 0.000 0.536 89 T N -1.221 113.432 114.554 0.166 0.000 2.898 89 T HA 0.213 4.562 4.350 -0.000 0.000 0.301 89 T C 0.235 174.997 174.700 0.104 0.000 1.049 89 T CA 0.290 62.432 62.100 0.070 0.000 1.095 89 T CB 0.424 69.323 68.868 0.053 0.000 0.976 89 T HN 0.985 nan 8.240 nan 0.000 0.539 90 D N -0.537 119.886 120.400 0.037 0.000 2.723 90 D HA -0.182 4.457 4.640 -0.000 0.000 0.236 90 D C -0.130 176.214 176.300 0.074 0.000 1.138 90 D CA 0.427 54.466 54.000 0.065 0.000 0.676 90 D CB -1.435 39.432 40.800 0.111 0.000 1.069 90 D HN 0.897 nan 8.370 nan 0.000 0.430 91 C N -0.250 118.966 119.300 -0.139 0.000 2.527 91 C HA 0.659 5.119 4.460 -0.000 0.000 0.396 91 C C 2.406 177.366 174.990 -0.051 0.000 1.289 91 C CA 0.239 59.139 59.018 -0.197 0.000 2.047 91 C CB 0.060 27.520 27.740 -0.467 0.000 2.568 91 C HN 0.585 nan 8.230 nan 0.000 0.573 92 G N 4.921 113.753 108.800 0.052 0.000 2.479 92 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 92 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 92 G C 1.244 176.185 174.900 0.069 0.000 1.115 92 G CA 0.598 45.749 45.100 0.084 0.000 0.757 92 G HN 0.747 nan 8.290 nan 0.000 0.560 93 M N 0.203 119.707 119.600 -0.159 0.000 2.476 93 M HA 0.199 4.678 4.480 -0.000 0.000 0.262 93 M C 2.118 178.003 176.300 -0.691 0.000 1.079 93 M CA 0.509 55.500 55.300 -0.515 0.000 1.104 93 M CB -0.671 31.382 32.600 -0.912 0.000 1.409 93 M HN 0.232 nan 8.290 nan 0.000 0.467 94 L N -0.403 120.574 121.223 -0.410 0.000 2.558 94 L HA 0.001 4.341 4.340 -0.000 0.000 0.225 94 L C 2.068 178.839 176.870 -0.164 0.000 1.128 94 L CA 0.867 55.537 54.840 -0.284 0.000 0.868 94 L CB -0.881 41.086 42.059 -0.152 0.000 1.006 94 L HN 0.357 nan 8.230 nan 0.000 0.454 95 T N -2.221 112.286 114.554 -0.078 0.000 3.081 95 T HA 0.111 4.460 4.350 -0.000 0.000 0.250 95 T C 0.263 175.072 174.700 0.181 0.000 1.100 95 T CA -0.224 61.921 62.100 0.074 0.000 1.038 95 T CB -0.082 68.871 68.868 0.141 0.000 0.962 95 T HN 0.182 nan 8.240 nan 0.000 0.516 96 F N 0.392 120.321 119.950 -0.036 0.000 2.685 96 F HA 0.780 5.307 4.527 -0.000 0.000 0.315 96 F C -0.643 175.155 175.800 -0.003 0.000 1.126 96 F CA -1.198 56.807 58.000 0.009 0.000 0.950 96 F CB 1.070 40.106 39.000 0.060 0.000 1.360 96 F HN 0.047 nan 8.300 nan 0.000 0.469 97 T N -2.085 112.543 114.554 0.123 0.000 2.950 97 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 97 T C -0.079 174.758 174.700 0.228 0.000 1.035 97 T CA -0.437 61.673 62.100 0.018 0.000 1.028 97 T CB 1.734 70.629 68.868 0.046 0.000 1.109 97 T HN 0.555 nan 8.240 nan 0.000 0.514 98 D N 0.638 121.117 120.400 0.131 0.000 2.097 98 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 98 D C 1.608 178.054 176.300 0.244 0.000 0.989 98 D CA 1.244 55.382 54.000 0.229 0.000 0.827 98 D CB -0.190 40.692 40.800 0.136 0.000 0.966 98 D HN 0.623 nan 8.370 nan 0.000 0.456 99 D N 0.658 121.150 120.400 0.154 0.000 2.117 99 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 99 D C 1.499 177.875 176.300 0.127 0.000 0.987 99 D CA 0.859 54.928 54.000 0.114 0.000 0.829 99 D CB -0.283 40.560 40.800 0.071 0.000 0.961 99 D HN 0.200 nan 8.370 nan 0.000 0.460 100 D N -0.168 120.331 120.400 0.164 0.000 2.117 100 D HA -0.124 4.515 4.640 -0.000 0.000 0.198 100 D C 1.849 178.247 176.300 0.163 0.000 0.982 100 D CA 0.387 54.477 54.000 0.149 0.000 0.828 100 D CB -0.513 40.390 40.800 0.171 0.000 0.967 100 D HN 0.170 nan 8.370 nan 0.000 0.464 101 F N 1.894 121.917 119.950 0.121 0.000 2.102 101 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 101 F C 2.142 177.953 175.800 0.018 0.000 1.105 101 F CA 1.442 59.482 58.000 0.067 0.000 1.239 101 F CB 0.101 39.186 39.000 0.141 0.000 0.991 101 F HN -0.192 nan 8.300 nan 0.000 0.474 102 K N -0.222 120.283 120.400 0.175 0.000 2.097 102 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 102 K C 2.340 178.894 176.600 -0.076 0.000 1.049 102 K CA 1.470 57.757 56.287 -0.000 0.000 0.933 102 K CB -0.321 32.190 32.500 0.019 0.000 0.717 102 K HN 0.262 nan 8.250 nan 0.000 0.442 103 R N 0.857 121.336 120.500 -0.034 0.000 2.075 103 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 103 R C 2.269 178.518 176.300 -0.085 0.000 1.126 103 R CA 1.317 57.389 56.100 -0.047 0.000 0.963 103 R CB -0.211 30.080 30.300 -0.014 0.000 0.858 103 R HN 0.166 nan 8.270 nan 0.000 0.435 104 A N 1.428 124.179 122.820 -0.114 0.000 1.883 104 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 104 A C 2.186 179.652 177.584 -0.197 0.000 1.186 104 A CA 1.602 53.545 52.037 -0.156 0.000 0.624 104 A CB -0.621 18.257 19.000 -0.202 0.000 0.822 104 A HN 0.372 nan 8.150 nan 0.000 0.444 105 I N -0.780 119.622 120.570 -0.280 0.000 2.163 105 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 105 I C 2.860 178.885 176.117 -0.152 0.000 1.085 105 I CA 1.958 63.112 61.300 -0.243 0.000 1.347 105 I CB -0.422 37.400 38.000 -0.297 0.000 1.044 105 I HN 0.546 nan 8.210 nan 0.000 0.408 106 Q N 0.650 120.370 119.800 -0.133 0.000 2.167 106 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 106 Q C 1.628 177.583 176.000 -0.075 0.000 0.970 106 Q CA 1.554 57.300 55.803 -0.096 0.000 0.855 106 Q CB 0.105 28.794 28.738 -0.083 0.000 0.911 106 Q HN 0.466 nan 8.270 nan 0.000 0.438 107 D N 0.501 120.855 120.400 -0.077 0.000 2.117 107 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 107 D C 1.583 177.848 176.300 -0.059 0.000 0.987 107 D CA 1.250 55.214 54.000 -0.060 0.000 0.829 107 D CB -0.050 40.715 40.800 -0.058 0.000 0.961 107 D HN 0.422 nan 8.370 nan 0.000 0.460 108 E N -0.323 119.833 120.200 -0.073 0.000 2.072 108 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 108 E C 2.011 178.579 176.600 -0.053 0.000 0.982 108 E CA 1.466 57.828 56.400 -0.064 0.000 0.803 108 E CB 0.040 29.695 29.700 -0.076 0.000 0.755 108 E HN 0.354 nan 8.360 nan 0.000 0.453 109 T N -3.544 110.974 114.554 -0.060 0.000 3.014 109 T HA 0.266 4.615 4.350 -0.000 0.000 0.250 109 T C 1.618 176.292 174.700 -0.043 0.000 1.060 109 T CA 0.520 62.592 62.100 -0.048 0.000 1.040 109 T CB 0.758 69.596 68.868 -0.050 0.000 0.971 109 T HN 0.280 nan 8.240 nan 0.000 0.497 110 G N 1.570 110.341 108.800 -0.048 0.000 2.184 110 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 110 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 110 G C -0.008 174.863 174.900 -0.048 0.000 0.975 110 G CA 0.363 45.437 45.100 -0.042 0.000 0.642 110 G HN 0.679 nan 8.290 nan 0.000 0.536 111 I N 0.372 120.905 120.570 -0.061 0.000 2.418 111 I HA 0.426 4.595 4.170 -0.000 0.000 0.287 111 I C 0.403 176.456 176.117 -0.107 0.000 1.008 111 I CA -0.924 60.333 61.300 -0.071 0.000 1.104 111 I CB 1.851 39.816 38.000 -0.058 0.000 1.264 111 I HN 0.101 nan 8.210 nan 0.000 0.438 112 R N 7.169 127.598 120.500 -0.117 0.000 2.297 112 R HA 0.502 4.841 4.340 -0.000 0.000 0.308 112 R C -2.468 173.686 176.300 -0.244 0.000 1.029 112 R CA -1.385 54.617 56.100 -0.163 0.000 0.929 112 R CB 1.064 31.293 30.300 -0.118 0.000 1.046 112 R HN 0.258 nan 8.270 nan 0.000 0.461 113 P HA 0.029 nan 4.420 nan 0.000 0.269 113 P C 0.379 177.366 177.300 -0.522 0.000 1.209 113 P CA -0.176 62.494 63.100 -0.715 0.000 0.776 113 P CB 0.979 31.698 31.700 -1.636 0.000 0.876 114 T N -1.945 112.370 114.554 -0.399 0.000 2.951 114 T HA -0.030 4.319 4.350 -0.000 0.000 0.268 114 T C 0.702 175.364 174.700 -0.063 0.000 1.073 114 T CA 0.095 62.103 62.100 -0.153 0.000 1.134 114 T CB -0.505 68.348 68.868 -0.025 0.000 0.884 114 T HN 0.516 nan 8.240 nan 0.000 0.479 115 W N 1.548 122.885 121.300 0.062 0.000 2.184 115 W HA 0.683 5.343 4.660 -0.001 0.000 0.338 115 W C -0.031 176.537 176.519 0.081 0.000 1.257 115 W CA -1.413 55.971 57.345 0.066 0.000 1.243 115 W CB 0.374 29.872 29.460 0.064 0.000 1.122 115 W HN 0.001 nan 8.180 nan 0.000 0.585 116 S N 2.477 118.424 115.700 0.413 0.000 2.499 116 S HA 0.200 4.670 4.470 -0.000 0.000 0.275 116 S C -1.214 173.656 174.600 0.450 0.000 1.257 116 S CA -1.137 57.256 58.200 0.321 0.000 1.050 116 S CB 0.947 64.267 63.200 0.199 0.000 0.937 116 S HN 0.225 nan 8.310 nan 0.000 0.490 117 P HA -0.065 nan 4.420 nan 0.000 0.219 117 P C -0.051 177.358 177.300 0.181 0.000 1.146 117 P CA 0.715 64.026 63.100 0.351 0.000 0.808 117 P CB 0.012 31.895 31.700 0.304 0.000 0.779 118 E N -1.457 118.831 120.200 0.148 0.000 2.694 118 E HA -0.138 4.212 4.350 -0.000 0.000 0.272 118 E C -0.037 176.586 176.600 0.039 0.000 1.040 118 E CA 0.732 57.197 56.400 0.108 0.000 0.809 118 E CB -2.163 27.611 29.700 0.124 0.000 1.389 118 E HN 0.475 nan 8.360 nan 0.000 0.413 119 S N 0.179 115.788 115.700 -0.152 0.000 2.593 119 S HA 0.473 4.943 4.470 -0.000 0.000 0.269 119 S C -0.007 174.480 174.600 -0.188 0.000 1.334 119 S CA -0.086 57.817 58.200 -0.494 0.000 1.015 119 S CB 0.799 63.391 63.200 -1.012 0.000 0.912 119 S HN 0.355 nan 8.310 nan 0.000 0.541 120 Y N -2.435 117.725 120.300 -0.234 0.000 2.552 120 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 120 Y C -2.768 173.058 175.900 -0.123 0.000 1.094 120 Y CA -2.431 55.593 58.100 -0.128 0.000 1.028 120 Y CB 0.743 39.169 38.460 -0.056 0.000 1.321 120 Y HN 0.403 nan 8.280 nan 0.000 0.456 121 P HA 0.079 nan 4.420 nan 0.000 0.231 121 P C -0.669 176.675 177.300 0.073 0.000 1.168 121 P CA 0.990 64.101 63.100 0.019 0.000 0.779 121 P CB 0.837 32.544 31.700 0.011 0.000 0.844 122 D N -1.599 118.912 120.400 0.184 0.000 2.890 122 D HA 0.480 5.120 4.640 -0.000 0.000 0.233 122 D C 0.862 177.273 176.300 0.185 0.000 1.306 122 D CA -0.509 53.572 54.000 0.134 0.000 0.929 122 D CB 1.374 42.207 40.800 0.055 0.000 1.512 122 D HN -0.191 nan 8.370 nan 0.000 0.568 123 A N 2.449 125.380 122.820 0.185 0.000 1.902 123 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 123 A C 1.917 179.504 177.584 0.005 0.000 1.181 123 A CA 1.371 53.535 52.037 0.211 0.000 0.623 123 A CB -0.486 18.625 19.000 0.185 0.000 0.818 123 A HN 0.479 nan 8.150 nan 0.000 0.443 124 V N -0.129 119.775 119.914 -0.017 0.000 2.307 124 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 124 V C 2.520 178.535 176.094 -0.131 0.000 1.045 124 V CA 2.280 64.534 62.300 -0.077 0.000 1.024 124 V CB -0.715 31.082 31.823 -0.043 0.000 0.651 124 V HN 0.780 nan 8.190 nan 0.000 0.449 125 E N 0.125 120.269 120.200 -0.094 0.000 2.110 125 E HA -0.303 4.046 4.350 -0.000 0.000 0.193 125 E C 1.859 178.352 176.600 -0.178 0.000 0.988 125 E CA 1.658 57.993 56.400 -0.107 0.000 0.804 125 E CB -0.136 29.529 29.700 -0.058 0.000 0.745 125 E HN 0.666 nan 8.360 nan 0.000 0.458 126 D N -0.910 119.343 120.400 -0.244 0.000 2.224 126 D HA -0.104 4.535 4.640 -0.000 0.000 0.205 126 D C 1.805 177.770 176.300 -0.558 0.000 0.965 126 D CA 0.657 54.409 54.000 -0.413 0.000 0.852 126 D CB 0.259 40.597 40.800 -0.770 0.000 0.947 126 D HN 0.060 nan 8.370 nan 0.000 0.494 127 V N 0.363 119.866 119.914 -0.685 0.000 2.332 127 V HA -0.240 3.879 4.120 -0.000 0.000 0.248 127 V C 2.520 178.408 176.094 -0.343 0.000 1.055 127 V CA 1.680 63.593 62.300 -0.644 0.000 1.038 127 V CB -0.410 31.125 31.823 -0.480 0.000 0.651 127 V HN 0.232 nan 8.190 nan 0.000 0.450 128 R N -0.621 119.725 120.500 -0.257 0.000 2.080 128 R HA -0.213 4.127 4.340 -0.000 0.000 0.236 128 R C 2.497 178.706 176.300 -0.152 0.000 1.137 128 R CA 1.780 57.774 56.100 -0.176 0.000 0.943 128 R CB -0.489 29.729 30.300 -0.136 0.000 0.846 128 R HN 0.473 nan 8.270 nan 0.000 0.431 129 Q N 0.517 120.221 119.800 -0.159 0.000 2.096 129 Q HA -0.142 4.197 4.340 -0.000 0.000 0.204 129 Q C 1.944 177.876 176.000 -0.113 0.000 0.982 129 Q CA 2.051 57.781 55.803 -0.123 0.000 0.850 129 Q CB -0.012 28.650 28.738 -0.128 0.000 0.901 129 Q HN 0.245 nan 8.270 nan 0.000 0.422 130 S N 0.753 116.363 115.700 -0.150 0.000 2.383 130 S HA -0.052 4.417 4.470 -0.000 0.000 0.227 130 S C 2.074 176.624 174.600 -0.083 0.000 1.026 130 S CA 0.741 58.884 58.200 -0.096 0.000 0.981 130 S CB -0.152 63.000 63.200 -0.081 0.000 0.818 130 S HN 0.334 nan 8.310 nan 0.000 0.472 131 L N 0.943 122.098 121.223 -0.115 0.000 2.056 131 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 131 L C 2.775 179.601 176.870 -0.073 0.000 1.078 131 L CA 0.940 55.719 54.840 -0.102 0.000 0.749 131 L CB -0.393 41.591 42.059 -0.124 0.000 0.901 131 L HN 0.167 nan 8.230 nan 0.000 0.433 132 R N 0.235 120.694 120.500 -0.069 0.000 2.081 132 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 132 R C 2.288 178.569 176.300 -0.033 0.000 1.131 132 R CA 1.182 57.254 56.100 -0.048 0.000 0.960 132 R CB -0.602 29.668 30.300 -0.049 0.000 0.856 132 R HN 0.394 nan 8.270 nan 0.000 0.436 133 R N 0.174 120.655 120.500 -0.032 0.000 2.091 133 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 133 R C 2.394 178.692 176.300 -0.003 0.000 1.136 133 R CA 1.406 57.498 56.100 -0.013 0.000 0.959 133 R CB -0.329 29.967 30.300 -0.006 0.000 0.856 133 R HN 0.225 nan 8.270 nan 0.000 0.437 134 I N 0.269 120.833 120.570 -0.009 0.000 2.233 134 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 134 I C 2.026 178.164 176.117 0.035 0.000 1.093 134 I CA 1.208 62.512 61.300 0.007 0.000 1.380 134 I CB -0.313 37.661 38.000 -0.042 0.000 1.067 134 I HN 0.178 nan 8.210 nan 0.000 0.413 135 E N 0.551 120.761 120.200 0.016 0.000 2.097 135 E HA -0.226 4.123 4.350 -0.000 0.000 0.196 135 E C 2.064 178.675 176.600 0.018 0.000 1.000 135 E CA 2.001 58.425 56.400 0.041 0.000 0.804 135 E CB -0.068 29.639 29.700 0.011 0.000 0.740 135 E HN 0.516 nan 8.360 nan 0.000 0.454 136 V N -0.837 119.072 119.914 -0.007 0.000 3.541 136 V HA 0.056 4.176 4.120 -0.000 0.000 0.267 136 V C 0.742 176.799 176.094 -0.061 0.000 1.213 136 V CA 0.035 62.316 62.300 -0.031 0.000 1.149 136 V CB -0.328 31.475 31.823 -0.033 0.000 0.822 136 V HN 0.107 nan 8.190 nan 0.000 0.462 137 N N 2.634 121.306 118.700 -0.046 0.000 2.470 137 N HA 0.206 4.946 4.740 -0.000 0.000 0.268 137 N C -1.538 173.860 175.510 -0.187 0.000 1.136 137 N CA -1.100 51.889 53.050 -0.101 0.000 0.961 137 N CB 2.009 40.492 38.487 -0.006 0.000 1.067 137 N HN 0.223 nan 8.380 nan 0.000 0.468 138 P HA 0.016 nan 4.420 nan 0.000 0.241 138 P C 0.388 177.459 177.300 -0.381 0.000 1.191 138 P CA 0.807 63.620 63.100 -0.478 0.000 0.771 138 P CB -0.035 31.264 31.700 -0.669 0.000 0.929 139 F N -0.996 118.972 119.950 0.030 0.000 2.731 139 F HA 0.155 4.682 4.527 -0.000 0.000 0.298 139 F C 0.902 176.728 175.800 0.044 0.000 1.106 139 F CA -0.194 57.824 58.000 0.031 0.000 1.329 139 F CB 0.632 39.649 39.000 0.029 0.000 1.100 139 F HN -0.377 nan 8.300 nan 0.000 0.592 140 V N 1.168 121.192 119.914 0.184 0.000 2.315 140 V HA 0.153 4.273 4.120 -0.000 0.000 0.265 140 V C 0.390 176.582 176.094 0.164 0.000 1.019 140 V CA -0.006 62.409 62.300 0.192 0.000 0.824 140 V CB 0.562 32.505 31.823 0.199 0.000 1.072 140 V HN 0.344 nan 8.190 nan 0.000 0.448 141 T N -1.719 112.854 114.554 0.032 0.000 3.058 141 T HA 0.199 4.549 4.350 -0.000 0.000 0.278 141 T C 1.070 175.585 174.700 -0.308 0.000 0.974 141 T CA -0.269 61.731 62.100 -0.167 0.000 0.893 141 T CB 0.121 68.935 68.868 -0.090 0.000 1.138 141 T HN 0.382 nan 8.240 nan 0.000 0.529 142 K N 1.322 121.636 120.400 -0.143 0.000 2.444 142 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 142 K C 0.050 176.602 176.600 -0.079 0.000 1.024 142 K CA -0.028 56.207 56.287 -0.087 0.000 1.077 142 K CB -0.115 32.392 32.500 0.012 0.000 0.833 142 K HN 0.757 nan 8.250 nan 0.000 0.517 143 H N -1.099 117.990 119.070 0.033 0.000 2.652 143 H HA 0.094 4.650 4.556 -0.000 0.000 0.349 143 H C 0.989 176.329 175.328 0.020 0.000 1.099 143 H CA -0.074 55.993 56.048 0.031 0.000 1.417 143 H CB 0.799 30.583 29.762 0.036 0.000 1.457 143 H HN -0.076 nan 8.280 nan 0.000 0.568 144 T N -0.740 113.892 114.554 0.129 0.000 3.040 144 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 144 T C 0.474 175.243 174.700 0.116 0.000 1.058 144 T CA 0.077 62.226 62.100 0.081 0.000 0.988 144 T CB 0.071 68.963 68.868 0.040 0.000 0.993 144 T HN 0.530 nan 8.240 nan 0.000 0.519 145 S N 0.459 116.255 115.700 0.161 0.000 2.603 145 S HA 0.640 5.110 4.470 -0.000 0.000 0.274 145 S C -2.044 172.596 174.600 0.066 0.000 1.168 145 S CA -0.866 57.399 58.200 0.108 0.000 0.963 145 S CB 1.437 64.685 63.200 0.079 0.000 1.078 145 S HN 0.423 nan 8.310 nan 0.000 0.477 146 L N 5.691 126.915 121.223 0.003 0.000 2.446 146 L HA 0.725 5.065 4.340 -0.000 0.000 0.268 146 L C -1.028 175.802 176.870 -0.067 0.000 0.975 146 L CA -0.003 54.768 54.840 -0.115 0.000 0.848 146 L CB 1.224 43.103 42.059 -0.300 0.000 1.225 146 L HN 0.768 nan 8.230 nan 0.000 0.410 147 R N 3.079 123.564 120.500 -0.024 0.000 2.744 147 R HA 0.878 5.217 4.340 -0.000 0.000 0.279 147 R C -0.635 175.574 176.300 -0.153 0.000 0.977 147 R CA -0.898 55.145 56.100 -0.095 0.000 0.906 147 R CB 2.311 32.632 30.300 0.034 0.000 1.197 147 R HN 0.795 nan 8.270 nan 0.000 0.463 148 G N 1.684 110.196 108.800 -0.480 0.000 2.542 148 G HA2 0.738 4.697 3.960 -0.000 0.000 0.311 148 G HA3 0.738 4.697 3.960 -0.000 0.000 0.311 148 G C -1.348 173.125 174.900 -0.713 0.000 1.298 148 G CA -0.342 44.537 45.100 -0.368 0.000 0.973 148 G HN 0.301 nan 8.290 nan 0.000 0.487 149 F N 0.123 120.079 119.950 0.010 0.000 2.599 149 F HA 0.567 5.094 4.527 -0.000 0.000 0.311 149 F C -0.184 175.672 175.800 0.094 0.000 1.076 149 F CA -1.008 57.022 58.000 0.049 0.000 0.937 149 F CB 2.675 41.721 39.000 0.077 0.000 1.282 149 F HN 0.307 nan 8.300 nan 0.000 0.460 150 V N 2.555 122.638 119.914 0.282 0.000 2.384 150 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 150 V C -0.824 175.461 176.094 0.318 0.000 1.020 150 V CA -0.782 61.681 62.300 0.271 0.000 0.850 150 V CB 1.429 33.345 31.823 0.155 0.000 0.987 150 V HN 0.574 nan 8.190 nan 0.000 0.436 151 F N 4.555 124.632 119.950 0.211 0.000 2.424 151 F HA 0.369 4.896 4.527 -0.000 0.000 0.356 151 F C 0.476 176.371 175.800 0.159 0.000 1.110 151 F CA -0.574 57.524 58.000 0.164 0.000 1.161 151 F CB 0.692 39.781 39.000 0.149 0.000 1.115 151 F HN 0.551 nan 8.300 nan 0.000 0.507 152 D N 5.923 126.035 120.400 -0.479 0.000 2.336 152 D HA 0.045 4.685 4.640 -0.000 0.000 0.249 152 D C 1.192 177.060 176.300 -0.720 0.000 1.213 152 D CA 0.001 53.757 54.000 -0.406 0.000 0.870 152 D CB 1.254 41.914 40.800 -0.233 0.000 1.076 152 D HN 0.524 nan 8.370 nan 0.000 0.483 153 V N 2.484 122.175 119.914 -0.372 0.000 3.444 153 V HA 0.066 4.186 4.120 -0.000 0.000 0.271 153 V C 1.525 177.537 176.094 -0.137 0.000 1.188 153 V CA 1.322 63.488 62.300 -0.224 0.000 1.168 153 V CB -0.466 31.398 31.823 0.069 0.000 0.810 153 V HN 0.482 nan 8.190 nan 0.000 0.500 154 A N 1.251 123.982 122.820 -0.148 0.000 2.115 154 A HA 0.165 4.485 4.320 -0.000 0.000 0.211 154 A C 2.217 179.746 177.584 -0.092 0.000 1.169 154 A CA 1.240 53.228 52.037 -0.082 0.000 0.787 154 A CB -0.168 18.802 19.000 -0.051 0.000 0.858 154 A HN 0.705 nan 8.150 nan 0.000 0.474 155 T N -6.088 108.374 114.554 -0.154 0.000 2.959 155 T HA 0.413 4.762 4.350 -0.000 0.000 0.254 155 T C 1.440 176.070 174.700 -0.117 0.000 1.003 155 T CA 1.159 63.194 62.100 -0.109 0.000 0.950 155 T CB 0.308 69.124 68.868 -0.088 0.000 1.090 155 T HN 1.600 nan 8.240 nan 0.000 0.503 156 G N 1.925 110.564 108.800 -0.269 0.000 2.168 156 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 156 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 156 G C -0.053 174.843 174.900 -0.007 0.000 0.977 156 G CA 0.445 45.457 45.100 -0.146 0.000 0.659 156 G HN 0.696 nan 8.290 nan 0.000 0.533 157 K N -0.390 119.938 120.400 -0.120 0.000 2.098 157 K HA 0.685 5.004 4.320 -0.000 0.000 0.261 157 K C 0.359 176.998 176.600 0.064 0.000 0.987 157 K CA -0.634 55.658 56.287 0.007 0.000 0.916 157 K CB 1.232 33.728 32.500 -0.006 0.000 1.039 157 K HN 0.148 nan 8.250 nan 0.000 0.455 158 L N 2.551 123.854 121.223 0.133 0.000 2.295 158 L HA 0.298 4.638 4.340 -0.000 0.000 0.285 158 L C -0.320 176.681 176.870 0.217 0.000 1.035 158 L CA -0.715 54.242 54.840 0.195 0.000 0.806 158 L CB 0.985 43.089 42.059 0.075 0.000 1.214 158 L HN 0.525 nan 8.230 nan 0.000 0.426 159 N N 2.923 121.776 118.700 0.255 0.000 2.443 159 N HA 0.204 4.944 4.740 -0.000 0.000 0.269 159 N C -0.729 174.908 175.510 0.212 0.000 0.985 159 N CA -0.470 52.698 53.050 0.197 0.000 0.921 159 N CB 2.354 40.901 38.487 0.100 0.000 1.195 159 N HN 0.599 nan 8.380 nan 0.000 0.492 160 E N 1.259 121.551 120.200 0.153 0.000 2.383 160 E HA 0.247 4.596 4.350 -0.000 0.000 0.264 160 E C -0.809 175.674 176.600 -0.196 0.000 1.050 160 E CA -0.409 55.885 56.400 -0.178 0.000 0.896 160 E CB 0.881 30.467 29.700 -0.191 0.000 0.982 160 E HN 0.149 nan 8.360 nan 0.000 0.424 161 V N 3.333 123.053 119.914 -0.322 0.000 2.459 161 V HA 0.205 4.324 4.120 -0.000 0.000 0.295 161 V C -0.238 175.729 176.094 -0.212 0.000 1.029 161 V CA -0.805 61.365 62.300 -0.216 0.000 0.874 161 V CB 1.910 33.605 31.823 -0.214 0.000 0.985 161 V HN 0.749 nan 8.190 nan 0.000 0.438 162 T N 7.538 122.006 114.554 -0.143 0.000 2.761 162 T HA 0.295 4.645 4.350 -0.000 0.000 0.296 162 T C -1.900 172.732 174.700 -0.112 0.000 0.934 162 T CA -0.627 61.403 62.100 -0.117 0.000 1.091 162 T CB 0.906 69.726 68.868 -0.081 0.000 0.896 162 T HN 0.563 nan 8.240 nan 0.000 0.515 163 P HA 0.000 nan 4.420 nan 0.000 0.216 163 P CA 0.000 63.040 63.100 -0.100 0.000 0.800 163 P CB 0.000 31.646 31.700 -0.090 0.000 0.726