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 3k7s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTRRVAIGTD HPAFAIHENL ILYVKEAGDE FVPVYCGPKT AESVDYPDFA DATA SEQUENCE SRVAEMVARK EVEFGVLACG SGIGMSIAAN KVPGVRAALC HDHYTAAMSR DATA SEQUENCE IHNDANIVCV GERTTGVEVI REIIITFLQT PFSGEERHVR RIEKIRAIEA DATA SEQUENCE SH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 T N 1.069 115.600 114.554 -0.038 0.000 2.788 2 T HA 0.583 4.932 4.350 -0.001 0.000 0.287 2 T C -0.047 174.632 174.700 -0.035 0.000 1.007 2 T CA -0.429 61.638 62.100 -0.056 0.000 1.005 2 T CB 1.085 69.938 68.868 -0.026 0.000 1.012 2 T HN 0.488 nan 8.240 nan 0.000 0.530 3 R N 1.142 121.621 120.500 -0.035 0.000 2.337 3 R HA 0.392 4.731 4.340 -0.001 0.000 0.319 3 R C -0.187 176.235 176.300 0.203 0.000 0.954 3 R CA -0.694 55.448 56.100 0.071 0.000 0.840 3 R CB 1.465 31.808 30.300 0.072 0.000 1.164 3 R HN 0.559 nan 8.270 nan 0.000 0.472 4 R N 1.715 122.312 120.500 0.162 0.000 2.340 4 R HA 0.288 4.627 4.340 -0.001 0.000 0.300 4 R C -0.451 175.999 176.300 0.249 0.000 1.069 4 R CA -0.407 55.798 56.100 0.175 0.000 0.984 4 R CB 1.164 31.527 30.300 0.106 0.000 1.003 4 R HN 0.219 nan 8.270 nan 0.000 0.459 5 V N 2.766 122.836 119.914 0.260 0.000 2.380 5 V HA 0.323 4.442 4.120 -0.001 0.000 0.286 5 V C 0.084 176.296 176.094 0.197 0.000 1.015 5 V CA -0.938 61.531 62.300 0.281 0.000 0.834 5 V CB 1.399 33.397 31.823 0.291 0.000 1.009 5 V HN 0.924 nan 8.190 nan 0.000 0.428 6 A N 6.345 129.267 122.820 0.170 0.000 2.401 6 A HA 0.797 5.116 4.320 -0.001 0.000 0.259 6 A C -0.395 177.265 177.584 0.126 0.000 1.103 6 A CA -0.049 52.065 52.037 0.128 0.000 0.789 6 A CB 0.182 19.241 19.000 0.097 0.000 1.035 6 A HN 0.785 nan 8.150 nan 0.000 0.491 7 I N 1.812 122.456 120.570 0.124 0.000 2.436 7 I HA 0.568 4.737 4.170 -0.001 0.000 0.289 7 I C 0.576 176.735 176.117 0.071 0.000 1.010 7 I CA -0.214 61.174 61.300 0.146 0.000 1.098 7 I CB 2.349 40.513 38.000 0.274 0.000 1.266 7 I HN 0.731 nan 8.210 nan 0.000 0.434 8 G N 2.932 111.779 108.800 0.078 0.000 2.563 8 G HA2 0.780 4.739 3.960 -0.001 0.000 0.302 8 G HA3 0.780 4.739 3.960 -0.001 0.000 0.302 8 G C -0.889 174.048 174.900 0.062 0.000 1.301 8 G CA -0.448 44.681 45.100 0.048 0.000 0.965 8 G HN 0.563 nan 8.290 nan 0.000 0.480 9 T N -1.658 112.879 114.554 -0.029 0.000 2.812 9 T HA 0.723 5.072 4.350 -0.001 0.000 0.294 9 T C -0.810 173.791 174.700 -0.165 0.000 1.159 9 T CA -0.552 61.533 62.100 -0.025 0.000 1.008 9 T CB 2.373 71.276 68.868 0.059 0.000 1.289 9 T HN 0.639 nan 8.240 nan 0.000 0.514 10 D N -0.878 119.486 120.400 -0.060 0.000 2.589 10 D HA 0.237 4.877 4.640 -0.001 0.000 0.268 10 D C 1.582 177.859 176.300 -0.039 0.000 1.182 10 D CA -0.353 53.621 54.000 -0.044 0.000 1.087 10 D CB -0.256 40.614 40.800 0.118 0.000 1.186 10 D HN 0.825 nan 8.370 nan 0.000 0.620 11 H N -1.286 117.784 119.070 0.000 0.000 2.326 11 H HA 0.007 4.562 4.556 -0.001 0.000 0.301 11 H C -1.183 174.196 175.328 0.085 0.000 1.081 11 H CA 1.419 57.478 56.048 0.019 0.000 1.334 11 H CB -2.484 27.276 29.762 -0.004 0.000 1.385 11 H HN 0.275 nan 8.280 nan 0.000 0.504 12 P HA -0.005 nan 4.420 nan 0.000 0.220 12 P C 1.302 178.593 177.300 -0.015 0.000 1.148 12 P CA 1.877 64.915 63.100 -0.103 0.000 0.803 12 P CB -0.150 31.439 31.700 -0.184 0.000 0.782 13 A N -1.392 121.416 122.820 -0.020 0.000 2.218 13 A HA 0.028 4.347 4.320 -0.001 0.000 0.209 13 A C 1.814 179.449 177.584 0.084 0.000 1.168 13 A CA -0.120 51.928 52.037 0.018 0.000 0.804 13 A CB -1.529 17.471 19.000 -0.001 0.000 0.834 13 A HN 0.084 nan 8.150 nan 0.000 0.482 14 F N 1.431 121.374 119.950 -0.011 0.000 2.202 14 F HA -0.146 4.380 4.527 -0.001 0.000 0.301 14 F C 2.260 178.127 175.800 0.112 0.000 1.082 14 F CA 1.125 59.137 58.000 0.019 0.000 1.313 14 F CB -0.254 38.721 39.000 -0.042 0.000 1.024 14 F HN 0.253 nan 8.300 nan 0.000 0.495 15 A N 0.801 123.621 122.820 0.002 0.000 2.076 15 A HA -0.110 4.209 4.320 -0.001 0.000 0.220 15 A C 1.955 179.437 177.584 -0.170 0.000 1.160 15 A CA 1.703 53.684 52.037 -0.093 0.000 0.653 15 A CB -1.352 17.652 19.000 0.007 0.000 0.801 15 A HN 0.677 nan 8.150 nan 0.000 0.455 16 I N -3.503 116.984 120.570 -0.138 0.000 3.974 16 I HA 0.237 4.407 4.170 -0.001 0.000 0.334 16 I C 1.436 177.406 176.117 -0.245 0.000 1.437 16 I CA 0.373 61.567 61.300 -0.176 0.000 1.113 16 I CB -0.575 37.375 38.000 -0.083 0.000 1.063 16 I HN 0.390 nan 8.210 nan 0.000 0.400 17 H N 0.687 119.537 119.070 -0.367 0.000 2.387 17 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 17 H C 1.564 176.615 175.328 -0.462 0.000 1.090 17 H CA 1.764 57.582 56.048 -0.384 0.000 1.332 17 H CB -0.241 29.233 29.762 -0.479 0.000 1.386 17 H HN 0.470 nan 8.280 nan 0.000 0.516 18 E N 0.686 120.209 120.200 -1.128 0.000 2.106 18 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 18 E C 1.877 178.127 176.600 -0.583 0.000 0.984 18 E CA 0.792 56.695 56.400 -0.828 0.000 0.806 18 E CB -0.067 29.195 29.700 -0.730 0.000 0.750 18 E HN 0.651 nan 8.360 nan 0.000 0.458 19 N N 1.040 119.388 118.700 -0.587 0.000 2.036 19 N HA -0.186 4.554 4.740 -0.001 0.000 0.195 19 N C 2.117 176.975 175.510 -1.087 0.000 1.037 19 N CA 1.095 53.634 53.050 -0.853 0.000 0.855 19 N CB -0.267 37.836 38.487 -0.639 0.000 1.033 19 N HN 0.138 nan 8.380 nan 0.000 0.423 20 L N 1.143 122.025 121.223 -0.568 0.000 2.042 20 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 20 L C 2.395 179.142 176.870 -0.205 0.000 1.076 20 L CA 1.000 55.675 54.840 -0.275 0.000 0.749 20 L CB -0.531 41.484 42.059 -0.074 0.000 0.893 20 L HN 0.137 nan 8.230 nan 0.000 0.432 21 I N -0.322 120.111 120.570 -0.229 0.000 2.163 21 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 21 I C 2.543 178.581 176.117 -0.131 0.000 1.085 21 I CA 1.252 62.471 61.300 -0.136 0.000 1.347 21 I CB -0.285 37.611 38.000 -0.173 0.000 1.044 21 I HN 0.212 nan 8.210 nan 0.000 0.408 22 L N 0.068 121.143 121.223 -0.246 0.000 2.042 22 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 22 L C 2.426 179.290 176.870 -0.009 0.000 1.076 22 L CA 2.003 56.745 54.840 -0.162 0.000 0.749 22 L CB -0.758 41.157 42.059 -0.240 0.000 0.893 22 L HN 0.146 nan 8.230 nan 0.000 0.432 23 Y N -0.924 119.344 120.300 -0.053 0.000 2.224 23 Y HA -0.125 4.424 4.550 -0.001 0.000 0.289 23 Y C 2.644 178.509 175.900 -0.059 0.000 1.146 23 Y CA 0.953 59.020 58.100 -0.055 0.000 1.182 23 Y CB -1.457 36.963 38.460 -0.065 0.000 0.983 23 Y HN 0.016 nan 8.280 nan 0.000 0.524 24 V N 0.400 120.369 119.914 0.092 0.000 2.287 24 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 24 V C 2.232 178.373 176.094 0.078 0.000 1.053 24 V CA 2.056 64.376 62.300 0.032 0.000 1.027 24 V CB -0.600 31.258 31.823 0.058 0.000 0.646 24 V HN 0.348 nan 8.190 nan 0.000 0.447 25 K N -0.212 120.244 120.400 0.092 0.000 2.097 25 K HA -0.202 4.117 4.320 -0.001 0.000 0.206 25 K C 2.100 178.770 176.600 0.116 0.000 1.049 25 K CA 1.662 58.016 56.287 0.112 0.000 0.933 25 K CB -0.224 32.316 32.500 0.068 0.000 0.717 25 K HN 0.557 nan 8.250 nan 0.000 0.442 26 E N 0.439 120.698 120.200 0.098 0.000 2.204 26 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 26 E C 1.907 178.552 176.600 0.075 0.000 0.990 26 E CA 0.708 57.160 56.400 0.086 0.000 0.821 26 E CB -0.055 29.701 29.700 0.094 0.000 0.750 26 E HN 0.330 nan 8.360 nan 0.000 0.477 27 A N 1.127 123.977 122.820 0.050 0.000 2.070 27 A HA 0.083 4.402 4.320 -0.001 0.000 0.220 27 A C 1.127 178.865 177.584 0.256 0.000 1.159 27 A CA 1.320 53.361 52.037 0.006 0.000 0.656 27 A CB -0.066 18.713 19.000 -0.369 0.000 0.800 27 A HN 0.308 nan 8.150 nan 0.000 0.453 28 G N -2.086 106.915 108.800 0.335 0.000 2.329 28 G HA2 0.266 4.225 3.960 -0.001 0.000 0.308 28 G HA3 0.266 4.225 3.960 -0.001 0.000 0.308 28 G C -0.620 174.421 174.900 0.235 0.000 1.587 28 G CA 0.028 45.306 45.100 0.297 0.000 0.978 28 G HN -0.097 nan 8.290 nan 0.000 0.685 29 D N 0.193 120.656 120.400 0.105 0.000 2.309 29 D HA -0.075 4.564 4.640 -0.001 0.000 0.212 29 D C 2.334 178.637 176.300 0.005 0.000 0.968 29 D CA 1.336 55.371 54.000 0.059 0.000 0.882 29 D CB 0.256 41.075 40.800 0.031 0.000 0.918 29 D HN 0.708 nan 8.370 nan 0.000 0.503 30 E N 0.265 120.406 120.200 -0.099 0.000 2.427 30 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 30 E C -0.086 176.316 176.600 -0.330 0.000 1.028 30 E CA 0.159 56.404 56.400 -0.258 0.000 0.864 30 E CB -0.303 29.156 29.700 -0.402 0.000 0.813 30 E HN 0.162 nan 8.360 nan 0.000 0.514 31 F N 1.238 121.231 119.950 0.072 0.000 2.410 31 F HA 0.304 4.830 4.527 -0.002 0.000 0.349 31 F C 0.014 175.863 175.800 0.082 0.000 1.117 31 F CA -0.960 57.096 58.000 0.093 0.000 1.104 31 F CB 1.754 40.808 39.000 0.089 0.000 1.122 31 F HN -0.316 nan 8.300 nan 0.000 0.483 32 V N 5.753 125.820 119.914 0.255 0.000 2.334 32 V HA 0.341 4.461 4.120 -0.001 0.000 0.281 32 V C -2.143 174.059 176.094 0.180 0.000 1.016 32 V CA -2.024 60.379 62.300 0.171 0.000 0.832 32 V CB 1.314 33.206 31.823 0.116 0.000 0.999 32 V HN 0.490 nan 8.190 nan 0.000 0.439 33 P HA 0.197 nan 4.420 nan 0.000 0.276 33 P C -0.713 176.677 177.300 0.149 0.000 1.230 33 P CA -0.028 63.162 63.100 0.150 0.000 0.776 33 P CB 1.446 33.215 31.700 0.115 0.000 0.888 34 V N 4.975 124.986 119.914 0.162 0.000 2.305 34 V HA 0.125 4.245 4.120 -0.001 0.000 0.275 34 V C -0.340 175.862 176.094 0.180 0.000 1.020 34 V CA -0.766 61.624 62.300 0.150 0.000 0.811 34 V CB 0.205 32.097 31.823 0.114 0.000 1.031 34 V HN 0.437 nan 8.190 nan 0.000 0.439 35 Y N 5.347 125.700 120.300 0.089 0.000 2.436 35 Y HA 0.364 4.913 4.550 -0.001 0.000 0.336 35 Y C 0.933 176.899 175.900 0.111 0.000 1.049 35 Y CA -0.643 57.519 58.100 0.102 0.000 1.294 35 Y CB 0.872 39.404 38.460 0.120 0.000 1.179 35 Y HN 0.762 nan 8.280 nan 0.000 0.520 36 C N 4.017 123.013 119.300 -0.507 0.000 3.144 36 C HA 0.731 5.190 4.460 -0.001 0.000 0.253 36 C C 0.879 175.648 174.990 -0.369 0.000 2.010 36 C CA -0.259 58.548 59.018 -0.352 0.000 1.698 36 C CB -1.070 26.622 27.740 -0.080 0.000 3.346 36 C HN 1.012 nan 8.230 nan 0.000 0.449 37 G N 1.715 109.850 108.800 -1.108 0.000 2.525 37 G HA2 0.680 4.639 3.960 -0.001 0.000 0.287 37 G HA3 0.680 4.639 3.960 -0.001 0.000 0.287 37 G C -2.588 172.045 174.900 -0.445 0.000 1.350 37 G CA -1.105 43.585 45.100 -0.683 0.000 1.039 37 G HN 0.328 nan 8.290 nan 0.000 0.513 38 P HA 0.147 nan 4.420 nan 0.000 0.270 38 P C -0.070 177.212 177.300 -0.030 0.000 1.223 38 P CA -0.160 62.774 63.100 -0.277 0.000 0.785 38 P CB 1.055 32.468 31.700 -0.478 0.000 0.923 39 K N -0.333 120.031 120.400 -0.060 0.000 2.379 39 K HA 0.105 4.424 4.320 -0.001 0.000 0.194 39 K C 1.081 177.538 176.600 -0.239 0.000 1.031 39 K CA 0.720 57.021 56.287 0.024 0.000 1.037 39 K CB -0.240 32.295 32.500 0.058 0.000 0.824 39 K HN 0.638 nan 8.250 nan 0.000 0.516 40 T N -4.052 110.080 114.554 -0.704 0.000 2.838 40 T HA 0.577 4.926 4.350 -0.001 0.000 0.292 40 T C 0.562 174.384 174.700 -1.462 0.000 1.113 40 T CA -0.515 61.027 62.100 -0.930 0.000 1.008 40 T CB 1.931 70.582 68.868 -0.361 0.000 1.259 40 T HN -0.088 nan 8.240 nan 0.000 0.520 41 A N -0.323 121.979 122.820 -0.863 0.000 2.238 41 A HA 0.256 4.575 4.320 -0.001 0.000 0.208 41 A C 0.744 178.219 177.584 -0.181 0.000 1.177 41 A CA -0.066 51.747 52.037 -0.373 0.000 0.804 41 A CB -0.924 18.101 19.000 0.042 0.000 0.823 41 A HN 0.837 nan 8.150 nan 0.000 0.482 42 E N 0.888 120.951 120.200 -0.227 0.000 2.442 42 E HA 0.102 4.451 4.350 -0.001 0.000 0.262 42 E C 0.144 176.657 176.600 -0.146 0.000 1.004 42 E CA -0.141 56.169 56.400 -0.149 0.000 0.928 42 E CB 0.424 30.046 29.700 -0.130 0.000 0.937 42 E HN 0.281 nan 8.360 nan 0.000 0.446 43 S N 1.931 117.497 115.700 -0.224 0.000 2.544 43 S HA 0.117 4.586 4.470 -0.001 0.000 0.290 43 S C -0.227 174.263 174.600 -0.182 0.000 1.276 43 S CA -0.671 57.253 58.200 -0.460 0.000 1.075 43 S CB -0.164 62.755 63.200 -0.469 0.000 0.849 43 S HN 0.369 nan 8.310 nan 0.000 0.494 44 V N 2.269 122.177 119.914 -0.010 0.000 3.126 44 V HA 0.694 4.813 4.120 -0.001 0.000 0.314 44 V C -0.996 175.236 176.094 0.230 0.000 1.138 44 V CA -1.220 61.178 62.300 0.163 0.000 1.034 44 V CB 1.951 33.962 31.823 0.313 0.000 1.075 44 V HN 0.611 nan 8.190 nan 0.000 0.442 45 D N 1.051 121.562 120.400 0.184 0.000 2.317 45 D HA 0.308 4.947 4.640 -0.001 0.000 0.234 45 D C 0.633 176.997 176.300 0.107 0.000 1.112 45 D CA -0.089 53.956 54.000 0.074 0.000 0.840 45 D CB 1.247 42.010 40.800 -0.062 0.000 1.078 45 D HN 0.818 nan 8.370 nan 0.000 0.486 46 Y N 2.598 123.011 120.300 0.187 0.000 2.193 46 Y HA -0.090 4.459 4.550 -0.001 0.000 0.285 46 Y C -1.109 174.880 175.900 0.148 0.000 1.166 46 Y CA 0.856 59.063 58.100 0.178 0.000 1.181 46 Y CB -2.018 36.499 38.460 0.097 0.000 0.976 46 Y HN 0.285 nan 8.280 nan 0.000 0.520 47 P HA -0.111 nan 4.420 nan 0.000 0.218 47 P C 0.965 178.226 177.300 -0.064 0.000 1.148 47 P CA 2.038 65.056 63.100 -0.138 0.000 0.822 47 P CB 0.025 31.558 31.700 -0.277 0.000 0.784 48 D N -1.317 119.019 120.400 -0.108 0.000 2.123 48 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 48 D C 1.664 177.781 176.300 -0.304 0.000 0.992 48 D CA 1.251 55.110 54.000 -0.234 0.000 0.833 48 D CB -0.671 39.917 40.800 -0.353 0.000 0.954 48 D HN 0.230 nan 8.370 nan 0.000 0.455 49 F N 1.036 120.985 119.950 -0.002 0.000 2.335 49 F HA 0.149 4.675 4.527 -0.001 0.000 0.296 49 F C 2.444 178.255 175.800 0.017 0.000 1.091 49 F CA 0.410 58.412 58.000 0.002 0.000 1.399 49 F CB -0.470 38.539 39.000 0.014 0.000 1.067 49 F HN -0.119 nan 8.300 nan 0.000 0.520 50 A N -0.647 122.293 122.820 0.200 0.000 1.883 50 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 50 A C 2.393 180.017 177.584 0.067 0.000 1.186 50 A CA 2.179 54.297 52.037 0.135 0.000 0.624 50 A CB -1.278 17.818 19.000 0.159 0.000 0.822 50 A HN 0.320 nan 8.150 nan 0.000 0.444 51 S N -0.779 114.934 115.700 0.021 0.000 2.356 51 S HA -0.227 4.242 4.470 -0.001 0.000 0.223 51 S C 2.225 176.812 174.600 -0.022 0.000 1.032 51 S CA 1.623 59.814 58.200 -0.014 0.000 1.005 51 S CB -0.408 62.761 63.200 -0.052 0.000 0.867 51 S HN 0.611 nan 8.310 nan 0.000 0.449 52 R N 0.076 120.548 120.500 -0.046 0.000 2.080 52 R HA -0.088 4.251 4.340 -0.001 0.000 0.236 52 R C 2.143 178.445 176.300 0.003 0.000 1.137 52 R CA 2.074 58.147 56.100 -0.045 0.000 0.943 52 R CB -0.585 29.666 30.300 -0.081 0.000 0.846 52 R HN 0.406 nan 8.270 nan 0.000 0.431 53 V N 0.773 120.709 119.914 0.036 0.000 2.323 53 V HA -0.168 3.951 4.120 -0.001 0.000 0.244 53 V C 2.475 178.597 176.094 0.045 0.000 1.041 53 V CA 1.811 64.142 62.300 0.051 0.000 1.025 53 V CB -0.686 31.181 31.823 0.073 0.000 0.656 53 V HN 0.562 nan 8.190 nan 0.000 0.451 54 A N -0.425 122.420 122.820 0.041 0.000 1.908 54 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 54 A C 2.196 179.793 177.584 0.021 0.000 1.181 54 A CA 1.701 53.760 52.037 0.035 0.000 0.627 54 A CB -0.418 18.601 19.000 0.033 0.000 0.818 54 A HN 0.520 nan 8.150 nan 0.000 0.445 55 E N -0.376 119.830 120.200 0.010 0.000 2.077 55 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 55 E C 2.075 178.678 176.600 0.005 0.000 0.989 55 E CA 1.299 57.700 56.400 0.001 0.000 0.800 55 E CB -0.432 29.262 29.700 -0.011 0.000 0.746 55 E HN 0.734 nan 8.360 nan 0.000 0.452 56 M N 0.172 119.779 119.600 0.011 0.000 2.108 56 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 56 M C 2.415 178.724 176.300 0.016 0.000 1.066 56 M CA 1.154 56.463 55.300 0.016 0.000 1.107 56 M CB -0.250 32.366 32.600 0.027 0.000 1.356 56 M HN -0.054 nan 8.290 nan 0.000 0.406 57 V N 0.155 120.083 119.914 0.024 0.000 2.307 57 V HA -0.236 3.883 4.120 -0.001 0.000 0.245 57 V C 2.601 178.694 176.094 -0.002 0.000 1.045 57 V CA 2.003 64.313 62.300 0.016 0.000 1.024 57 V CB -1.223 30.625 31.823 0.041 0.000 0.651 57 V HN 0.523 nan 8.190 nan 0.000 0.449 58 A N -0.031 122.792 122.820 0.004 0.000 1.902 58 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 58 A C 2.311 179.891 177.584 -0.007 0.000 1.181 58 A CA 1.634 53.669 52.037 -0.002 0.000 0.623 58 A CB -0.500 18.501 19.000 0.002 0.000 0.818 58 A HN 0.506 nan 8.150 nan 0.000 0.443 59 R N -0.914 119.583 120.500 -0.005 0.000 2.316 59 R HA 0.002 4.341 4.340 -0.001 0.000 0.202 59 R C -0.021 176.273 176.300 -0.010 0.000 1.029 59 R CA 0.843 56.939 56.100 -0.007 0.000 1.018 59 R CB -0.158 30.140 30.300 -0.004 0.000 0.888 59 R HN 0.581 nan 8.270 nan 0.000 0.471 60 K N -0.833 119.558 120.400 -0.015 0.000 3.341 60 K HA -0.241 4.078 4.320 -0.001 0.000 0.305 60 K C 0.353 176.943 176.600 -0.016 0.000 1.270 60 K CA 1.201 57.473 56.287 -0.024 0.000 0.897 60 K CB -1.291 31.191 32.500 -0.029 0.000 1.264 60 K HN 0.364 nan 8.250 nan 0.000 0.468 61 E N 0.484 120.682 120.200 -0.004 0.000 2.153 61 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 61 E C 1.053 177.661 176.600 0.014 0.000 0.988 61 E CA 1.512 57.916 56.400 0.006 0.000 0.811 61 E CB 0.120 29.827 29.700 0.011 0.000 0.746 61 E HN 0.414 nan 8.360 nan 0.000 0.466 62 V N -2.208 117.715 119.914 0.014 0.000 3.074 62 V HA 0.264 4.383 4.120 -0.001 0.000 0.314 62 V C 0.700 176.780 176.094 -0.023 0.000 1.117 62 V CA -0.833 61.484 62.300 0.028 0.000 1.014 62 V CB 2.051 33.918 31.823 0.074 0.000 1.057 62 V HN -0.067 nan 8.190 nan 0.000 0.438 63 E N 0.449 120.616 120.200 -0.055 0.000 2.086 63 E HA 0.182 4.531 4.350 -0.001 0.000 0.190 63 E C -0.371 175.972 176.600 -0.428 0.000 0.975 63 E CA 0.689 56.911 56.400 -0.297 0.000 0.813 63 E CB 0.223 29.672 29.700 -0.419 0.000 0.768 63 E HN 0.660 nan 8.360 nan 0.000 0.457 64 F N -0.968 119.068 119.950 0.142 0.000 2.593 64 F HA 0.607 5.133 4.527 -0.001 0.000 0.320 64 F C 0.457 176.342 175.800 0.142 0.000 1.060 64 F CA -0.659 57.449 58.000 0.181 0.000 0.940 64 F CB 2.103 41.252 39.000 0.249 0.000 1.268 64 F HN -0.126 nan 8.300 nan 0.000 0.475 65 G N 0.290 109.305 108.800 0.359 0.000 2.524 65 G HA2 0.631 4.590 3.960 -0.001 0.000 0.310 65 G HA3 0.631 4.590 3.960 -0.001 0.000 0.310 65 G C -2.185 172.768 174.900 0.088 0.000 1.279 65 G CA -0.825 44.387 45.100 0.186 0.000 0.974 65 G HN 0.473 nan 8.290 nan 0.000 0.484 66 V N 2.053 121.996 119.914 0.049 0.000 2.444 66 V HA 0.531 4.651 4.120 -0.001 0.000 0.294 66 V C -0.319 175.777 176.094 0.005 0.000 1.022 66 V CA -0.537 61.744 62.300 -0.031 0.000 0.850 66 V CB 1.341 33.157 31.823 -0.012 0.000 0.992 66 V HN 0.594 nan 8.190 nan 0.000 0.426 67 L N 4.161 125.366 121.223 -0.029 0.000 2.362 67 L HA 0.923 5.263 4.340 -0.001 0.000 0.275 67 L C -0.101 176.761 176.870 -0.013 0.000 0.998 67 L CA -0.584 54.261 54.840 0.007 0.000 0.820 67 L CB 2.131 44.202 42.059 0.021 0.000 1.270 67 L HN 0.727 nan 8.230 nan 0.000 0.415 68 A N 2.451 125.276 122.820 0.009 0.000 2.359 68 A HA 0.796 5.115 4.320 -0.001 0.000 0.303 68 A C -0.454 177.117 177.584 -0.022 0.000 1.066 68 A CA -0.555 51.475 52.037 -0.011 0.000 0.730 68 A CB 1.255 20.258 19.000 0.004 0.000 1.211 68 A HN 0.904 nan 8.150 nan 0.000 0.439 69 C N -0.222 119.040 119.300 -0.063 0.000 3.277 69 C HA 0.908 5.367 4.460 -0.001 0.000 0.367 69 C C 1.777 176.697 174.990 -0.116 0.000 1.949 69 C CA 0.179 59.133 59.018 -0.106 0.000 1.428 69 C CB 0.937 28.573 27.740 -0.174 0.000 2.409 69 C HN 1.181 nan 8.230 nan 0.000 0.460 70 G N 0.653 109.364 108.800 -0.149 0.000 2.491 70 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.218 70 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.218 70 G C 1.471 176.316 174.900 -0.092 0.000 1.180 70 G CA 2.023 47.054 45.100 -0.114 0.000 0.774 70 G HN 1.423 nan 8.290 nan 0.000 0.562 71 S N -1.887 113.745 115.700 -0.113 0.000 2.520 71 S HA 0.416 4.886 4.470 -0.001 0.000 0.219 71 S C 1.870 176.418 174.600 -0.086 0.000 1.028 71 S CA 0.887 59.034 58.200 -0.089 0.000 0.921 71 S CB 0.583 63.727 63.200 -0.094 0.000 0.844 71 S HN 1.649 nan 8.310 nan 0.000 0.495 72 G N 1.718 110.451 108.800 -0.111 0.000 2.225 72 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.254 72 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.254 72 G C 0.695 175.530 174.900 -0.108 0.000 0.988 72 G CA 0.425 45.467 45.100 -0.096 0.000 0.625 72 G HN 0.527 nan 8.290 nan 0.000 0.527 73 I N 1.258 121.749 120.570 -0.132 0.000 2.163 73 I HA 0.042 4.211 4.170 -0.001 0.000 0.240 73 I C 3.054 179.084 176.117 -0.144 0.000 1.081 73 I CA 1.688 62.922 61.300 -0.110 0.000 1.353 73 I CB -0.600 37.343 38.000 -0.095 0.000 1.054 73 I HN 0.259 nan 8.210 nan 0.000 0.407 74 G N 0.928 109.531 108.800 -0.329 0.000 2.446 74 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 74 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 74 G C 1.653 176.482 174.900 -0.119 0.000 1.168 74 G CA 0.641 45.434 45.100 -0.511 0.000 0.771 74 G HN 0.112 nan 8.290 nan 0.000 0.551 75 M N 1.918 121.441 119.600 -0.129 0.000 2.108 75 M HA -0.092 4.387 4.480 -0.001 0.000 0.261 75 M C 2.975 179.300 176.300 0.041 0.000 1.066 75 M CA 1.794 57.119 55.300 0.041 0.000 1.107 75 M CB -1.286 31.317 32.600 0.005 0.000 1.356 75 M HN 0.458 nan 8.290 nan 0.000 0.406 76 S N 0.193 115.893 115.700 -0.001 0.000 2.383 76 S HA -0.063 4.407 4.470 -0.001 0.000 0.227 76 S C 2.005 176.624 174.600 0.031 0.000 1.026 76 S CA 0.907 59.113 58.200 0.009 0.000 0.981 76 S CB -0.812 62.385 63.200 -0.006 0.000 0.818 76 S HN 0.454 nan 8.310 nan 0.000 0.472 77 I N 2.406 123.001 120.570 0.041 0.000 2.163 77 I HA -0.107 4.062 4.170 -0.001 0.000 0.240 77 I C 3.150 179.311 176.117 0.073 0.000 1.081 77 I CA 1.212 62.546 61.300 0.056 0.000 1.353 77 I CB -0.739 37.304 38.000 0.071 0.000 1.054 77 I HN 0.425 nan 8.210 nan 0.000 0.407 78 A N 0.725 123.618 122.820 0.121 0.000 1.902 78 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 78 A C 2.520 180.145 177.584 0.069 0.000 1.181 78 A CA 1.962 54.064 52.037 0.108 0.000 0.623 78 A CB -0.934 18.168 19.000 0.170 0.000 0.818 78 A HN 0.445 nan 8.150 nan 0.000 0.443 79 A N 0.024 122.886 122.820 0.071 0.000 1.933 79 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 79 A C 1.860 179.467 177.584 0.038 0.000 1.175 79 A CA 1.627 53.696 52.037 0.052 0.000 0.628 79 A CB -0.601 18.431 19.000 0.053 0.000 0.814 79 A HN 0.532 nan 8.150 nan 0.000 0.444 80 N N -0.042 118.679 118.700 0.036 0.000 2.453 80 N HA -0.081 4.659 4.740 -0.001 0.000 0.183 80 N C 1.087 176.607 175.510 0.016 0.000 1.041 80 N CA 0.690 53.755 53.050 0.026 0.000 0.900 80 N CB -0.086 38.415 38.487 0.024 0.000 0.961 80 N HN 0.324 nan 8.380 nan 0.000 0.443 81 K N 0.447 120.856 120.400 0.015 0.000 2.365 81 K HA 0.069 4.388 4.320 -0.001 0.000 0.199 81 K C 0.263 176.865 176.600 0.004 0.000 1.045 81 K CA 0.100 56.389 56.287 0.003 0.000 0.962 81 K CB -0.103 32.399 32.500 0.003 0.000 0.759 81 K HN -0.006 nan 8.250 nan 0.000 0.469 82 V N 4.132 124.052 119.914 0.011 0.000 2.432 82 V HA 0.125 4.244 4.120 -0.001 0.000 0.271 82 V C -2.288 173.812 176.094 0.011 0.000 1.046 82 V CA -1.991 60.315 62.300 0.009 0.000 0.945 82 V CB 0.937 32.767 31.823 0.011 0.000 0.992 82 V HN -0.007 nan 8.190 nan 0.000 0.471 83 P HA 0.225 nan 4.420 nan 0.000 0.265 83 P C 0.993 178.298 177.300 0.009 0.000 1.193 83 P CA 1.229 64.337 63.100 0.013 0.000 0.765 83 P CB 0.656 32.365 31.700 0.015 0.000 0.823 84 G N 0.985 109.789 108.800 0.007 0.000 2.195 84 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.246 84 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.246 84 G C 0.038 174.939 174.900 0.001 0.000 0.984 84 G CA -0.142 44.957 45.100 -0.001 0.000 0.633 84 G HN 0.540 nan 8.290 nan 0.000 0.525 85 V N 1.242 121.164 119.914 0.013 0.000 2.465 85 V HA 0.612 4.731 4.120 -0.001 0.000 0.279 85 V C 0.668 176.779 176.094 0.029 0.000 1.045 85 V CA -0.336 61.980 62.300 0.026 0.000 0.938 85 V CB 1.457 33.299 31.823 0.032 0.000 0.986 85 V HN 0.327 nan 8.190 nan 0.000 0.467 86 R N 3.499 124.026 120.500 0.044 0.000 2.352 86 R HA 0.635 4.974 4.340 -0.001 0.000 0.304 86 R C -0.516 175.837 176.300 0.088 0.000 1.104 86 R CA -0.273 55.856 56.100 0.049 0.000 0.991 86 R CB 1.639 31.953 30.300 0.023 0.000 1.140 86 R HN 0.784 nan 8.270 nan 0.000 0.540 87 A N 1.867 124.727 122.820 0.066 0.000 2.260 87 A HA 0.717 5.036 4.320 -0.001 0.000 0.314 87 A C -0.278 177.332 177.584 0.043 0.000 1.257 87 A CA -0.521 51.550 52.037 0.057 0.000 0.871 87 A CB 1.063 20.085 19.000 0.035 0.000 1.166 87 A HN 0.670 nan 8.150 nan 0.000 0.522 88 A N 2.871 125.712 122.820 0.036 0.000 2.273 88 A HA 0.563 4.883 4.320 -0.001 0.000 0.315 88 A C -0.435 177.131 177.584 -0.030 0.000 1.256 88 A CA -0.539 51.517 52.037 0.031 0.000 0.851 88 A CB 0.296 19.357 19.000 0.101 0.000 1.172 88 A HN 1.287 nan 8.150 nan 0.000 0.508 89 L N 3.798 125.017 121.223 -0.007 0.000 2.456 89 L HA 0.395 4.735 4.340 -0.001 0.000 0.277 89 L C -0.462 176.420 176.870 0.020 0.000 1.124 89 L CA -0.040 54.794 54.840 -0.010 0.000 0.880 89 L CB -0.536 41.526 42.059 0.006 0.000 1.192 89 L HN 0.645 nan 8.230 nan 0.000 0.463 90 C N 5.507 124.797 119.300 -0.017 0.000 2.435 90 C HA 0.534 4.994 4.460 -0.001 0.000 0.333 90 C C 1.123 176.125 174.990 0.021 0.000 1.202 90 C CA -0.472 58.530 59.018 -0.027 0.000 1.830 90 C CB 1.322 29.009 27.740 -0.089 0.000 2.326 90 C HN 0.950 nan 8.230 nan 0.000 0.507 91 H N 0.214 119.279 119.070 -0.007 0.000 3.233 91 H HA 0.262 4.817 4.556 -0.001 0.000 0.263 91 H C -0.611 174.723 175.328 0.010 0.000 1.168 91 H CA 0.049 56.094 56.048 -0.005 0.000 1.159 91 H CB 0.530 30.291 29.762 -0.001 0.000 1.593 91 H HN 0.791 nan 8.280 nan 0.000 0.580 92 D N -0.617 119.615 120.400 -0.281 0.000 2.713 92 D HA -0.049 4.590 4.640 -0.001 0.000 0.306 92 D C 0.702 176.959 176.300 -0.073 0.000 1.299 92 D CA -0.614 53.307 54.000 -0.133 0.000 0.823 92 D CB 0.671 41.404 40.800 -0.111 0.000 1.353 92 D HN -0.025 nan 8.370 nan 0.000 0.447 93 H N -0.529 118.499 119.070 -0.071 0.000 2.352 93 H HA -0.195 4.361 4.556 -0.001 0.000 0.299 93 H C 1.279 176.582 175.328 -0.042 0.000 1.097 93 H CA 1.960 57.978 56.048 -0.050 0.000 1.311 93 H CB -0.067 29.678 29.762 -0.027 0.000 1.377 93 H HN 0.513 nan 8.280 nan 0.000 0.504 94 Y N 2.042 122.316 120.300 -0.044 0.000 2.114 94 Y HA -0.257 4.291 4.550 -0.002 0.000 0.284 94 Y C 3.013 178.803 175.900 -0.182 0.000 1.143 94 Y CA 2.997 61.041 58.100 -0.094 0.000 1.135 94 Y CB -0.596 37.842 38.460 -0.037 0.000 0.980 94 Y HN 0.370 nan 8.280 nan 0.000 0.499 95 T N -1.385 113.104 114.554 -0.108 0.000 2.788 95 T HA -0.179 4.170 4.350 -0.001 0.000 0.268 95 T C 2.087 176.678 174.700 -0.183 0.000 1.044 95 T CA 1.224 63.223 62.100 -0.167 0.000 1.139 95 T CB -1.117 67.647 68.868 -0.174 0.000 0.867 95 T HN 0.393 nan 8.240 nan 0.000 0.454 96 A N 2.226 124.940 122.820 -0.176 0.000 1.865 96 A HA 0.228 4.548 4.320 -0.001 0.000 0.217 96 A C 2.864 180.347 177.584 -0.169 0.000 1.191 96 A CA 2.217 54.200 52.037 -0.091 0.000 0.623 96 A CB -1.512 17.422 19.000 -0.112 0.000 0.826 96 A HN 0.756 nan 8.150 nan 0.000 0.444 97 A N -1.018 121.578 122.820 -0.373 0.000 1.877 97 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 97 A C 2.160 179.528 177.584 -0.361 0.000 1.186 97 A CA 2.089 53.888 52.037 -0.397 0.000 0.620 97 A CB -0.491 18.208 19.000 -0.502 0.000 0.822 97 A HN 0.426 nan 8.150 nan 0.000 0.443 98 M N 0.965 120.270 119.600 -0.492 0.000 2.229 98 M HA -0.105 4.374 4.480 -0.001 0.000 0.264 98 M C 2.410 178.543 176.300 -0.279 0.000 1.063 98 M CA 1.823 56.806 55.300 -0.528 0.000 1.114 98 M CB -1.666 30.472 32.600 -0.771 0.000 1.387 98 M HN 0.685 nan 8.290 nan 0.000 0.420 99 S N 0.330 115.934 115.700 -0.161 0.000 2.400 99 S HA -0.125 4.344 4.470 -0.001 0.000 0.232 99 S C 2.034 176.608 174.600 -0.042 0.000 1.025 99 S CA 0.793 58.980 58.200 -0.022 0.000 0.993 99 S CB -0.192 63.086 63.200 0.129 0.000 0.808 99 S HN 0.378 nan 8.310 nan 0.000 0.478 100 R N 1.117 121.537 120.500 -0.134 0.000 2.052 100 R HA 0.315 4.654 4.340 -0.001 0.000 0.224 100 R C 2.462 178.798 176.300 0.059 0.000 1.149 100 R CA 1.179 57.193 56.100 -0.143 0.000 0.962 100 R CB -1.152 28.978 30.300 -0.284 0.000 0.856 100 R HN 0.481 nan 8.270 nan 0.000 0.433 101 I N 0.079 120.648 120.570 -0.001 0.000 2.163 101 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 101 I C 2.292 178.515 176.117 0.176 0.000 1.085 101 I CA 1.659 63.005 61.300 0.076 0.000 1.347 101 I CB -0.332 37.651 38.000 -0.028 0.000 1.044 101 I HN 0.292 nan 8.210 nan 0.000 0.408 102 H N -0.422 118.533 119.070 -0.192 0.000 2.406 102 H HA 0.130 4.685 4.556 -0.001 0.000 0.304 102 H C 1.242 176.496 175.328 -0.123 0.000 1.042 102 H CA 0.517 56.294 56.048 -0.451 0.000 1.360 102 H CB 0.311 29.846 29.762 -0.379 0.000 1.448 102 H HN 0.295 nan 8.280 nan 0.000 0.553 103 N N 1.030 119.760 118.700 0.051 0.000 2.280 103 N HA -0.067 4.672 4.740 -0.001 0.000 0.192 103 N C -0.122 175.283 175.510 -0.175 0.000 1.109 103 N CA 0.294 53.332 53.050 -0.020 0.000 0.855 103 N CB 0.470 38.967 38.487 0.016 0.000 0.974 103 N HN 0.247 nan 8.380 nan 0.000 0.482 104 D N 1.373 121.602 120.400 -0.286 0.000 2.702 104 D HA -0.198 4.441 4.640 -0.001 0.000 0.233 104 D C -0.165 176.025 176.300 -0.183 0.000 1.164 104 D CA 0.371 54.097 54.000 -0.456 0.000 0.638 104 D CB -1.071 39.022 40.800 -1.177 0.000 1.041 104 D HN 0.403 nan 8.370 nan 0.000 0.422 105 A N 0.945 123.737 122.820 -0.047 0.000 2.531 105 A HA 0.263 4.583 4.320 -0.001 0.000 0.236 105 A C 1.362 179.100 177.584 0.258 0.000 1.062 105 A CA 0.486 52.602 52.037 0.133 0.000 0.760 105 A CB 0.241 19.431 19.000 0.317 0.000 0.995 105 A HN 0.541 nan 8.150 nan 0.000 0.501 106 N N 0.815 119.707 118.700 0.320 0.000 2.250 106 N HA 0.190 4.929 4.740 -0.001 0.000 0.190 106 N C -0.342 175.500 175.510 0.553 0.000 1.116 106 N CA 0.214 53.514 53.050 0.417 0.000 0.881 106 N CB 0.158 38.717 38.487 0.120 0.000 1.006 106 N HN 0.501 nan 8.380 nan 0.000 0.491 107 I N 0.638 121.456 120.570 0.412 0.000 2.498 107 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 107 I C -1.045 174.959 176.117 -0.188 0.000 1.032 107 I CA -1.342 60.048 61.300 0.150 0.000 1.073 107 I CB 2.857 40.905 38.000 0.080 0.000 1.251 107 I HN -0.210 nan 8.210 nan 0.000 0.426 108 V N 6.358 125.842 119.914 -0.716 0.000 2.427 108 V HA 0.455 4.574 4.120 -0.001 0.000 0.286 108 V C -0.548 175.314 176.094 -0.388 0.000 1.034 108 V CA -0.110 61.646 62.300 -0.907 0.000 0.893 108 V CB 1.262 32.101 31.823 -1.640 0.000 0.982 108 V HN 0.895 nan 8.190 nan 0.000 0.452 109 C N 6.400 125.555 119.300 -0.241 0.000 2.382 109 C HA 0.852 5.311 4.460 -0.001 0.000 0.327 109 C C -0.040 174.886 174.990 -0.108 0.000 1.250 109 C CA -0.743 58.197 59.018 -0.130 0.000 1.707 109 C CB 0.833 28.527 27.740 -0.076 0.000 2.272 109 C HN 0.903 nan 8.230 nan 0.000 0.506 110 V N 0.468 120.334 119.914 -0.079 0.000 3.078 110 V HA 1.011 5.130 4.120 -0.001 0.000 0.311 110 V C -0.083 175.985 176.094 -0.044 0.000 1.138 110 V CA -0.452 61.816 62.300 -0.053 0.000 1.007 110 V CB 1.623 33.418 31.823 -0.047 0.000 1.045 110 V HN 1.065 nan 8.190 nan 0.000 0.432 111 G N 0.489 109.270 108.800 -0.032 0.000 2.370 111 G HA2 0.446 4.405 3.960 -0.001 0.000 0.317 111 G HA3 0.446 4.405 3.960 -0.001 0.000 0.317 111 G C 0.256 175.139 174.900 -0.027 0.000 1.162 111 G CA -0.075 45.001 45.100 -0.040 0.000 0.922 111 G HN 0.928 nan 8.290 nan 0.000 0.454 112 E N 2.535 122.715 120.200 -0.032 0.000 2.150 112 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 112 E C 1.945 178.534 176.600 -0.019 0.000 0.985 112 E CA 0.721 57.109 56.400 -0.020 0.000 0.814 112 E CB 0.188 29.875 29.700 -0.023 0.000 0.752 112 E HN 0.620 nan 8.360 nan 0.000 0.466 113 R N -0.445 120.037 120.500 -0.029 0.000 2.276 113 R HA 0.018 4.357 4.340 -0.001 0.000 0.196 113 R C 2.192 178.481 176.300 -0.019 0.000 0.961 113 R CA 1.292 57.378 56.100 -0.023 0.000 1.024 113 R CB 0.209 30.491 30.300 -0.030 0.000 0.940 113 R HN 0.217 nan 8.270 nan 0.000 0.480 114 T N -3.770 110.772 114.554 -0.020 0.000 3.038 114 T HA 0.103 4.452 4.350 -0.001 0.000 0.244 114 T C 0.879 175.577 174.700 -0.004 0.000 1.016 114 T CA 0.148 62.238 62.100 -0.016 0.000 1.098 114 T CB 0.437 69.292 68.868 -0.023 0.000 0.954 114 T HN -0.167 nan 8.240 nan 0.000 0.469 115 T N 2.214 116.768 114.554 0.001 0.000 2.779 115 T HA 0.655 5.004 4.350 -0.001 0.000 0.280 115 T C 0.506 175.209 174.700 0.005 0.000 0.987 115 T CA -0.585 61.521 62.100 0.010 0.000 0.966 115 T CB 1.359 70.238 68.868 0.018 0.000 0.933 115 T HN 0.496 nan 8.240 nan 0.000 0.442 116 G N 1.035 109.837 108.800 0.002 0.000 2.554 116 G HA2 0.278 4.237 3.960 -0.001 0.000 0.238 116 G HA3 0.278 4.237 3.960 -0.001 0.000 0.238 116 G C 1.468 176.367 174.900 -0.000 0.000 1.259 116 G CA -0.276 44.824 45.100 0.000 0.000 0.843 116 G HN 0.762 nan 8.290 nan 0.000 0.582 117 V N -1.010 118.913 119.914 0.015 0.000 2.515 117 V HA -0.074 4.045 4.120 -0.001 0.000 0.250 117 V C 2.002 178.071 176.094 -0.040 0.000 1.058 117 V CA 2.075 64.406 62.300 0.051 0.000 1.064 117 V CB -0.383 31.515 31.823 0.124 0.000 0.675 117 V HN 0.560 nan 8.190 nan 0.000 0.461 118 E N 0.792 120.951 120.200 -0.069 0.000 2.208 118 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 118 E C 2.345 178.850 176.600 -0.160 0.000 0.988 118 E CA 1.344 57.657 56.400 -0.145 0.000 0.828 118 E CB -0.291 29.356 29.700 -0.088 0.000 0.763 118 E HN 0.624 nan 8.360 nan 0.000 0.478 119 V N 1.437 121.294 119.914 -0.095 0.000 2.453 119 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 119 V C 2.375 178.411 176.094 -0.097 0.000 1.048 119 V CA 0.987 63.242 62.300 -0.075 0.000 1.049 119 V CB -0.377 31.429 31.823 -0.028 0.000 0.672 119 V HN 0.178 nan 8.190 nan 0.000 0.457 120 I N 0.051 120.568 120.570 -0.088 0.000 2.208 120 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 120 I C 2.758 178.763 176.117 -0.188 0.000 1.097 120 I CA 1.936 63.192 61.300 -0.072 0.000 1.363 120 I CB -0.442 37.575 38.000 0.029 0.000 1.051 120 I HN 0.264 nan 8.210 nan 0.000 0.413 121 R N 1.172 121.371 120.500 -0.502 0.000 2.094 121 R HA -0.278 4.061 4.340 -0.001 0.000 0.239 121 R C 2.262 178.329 176.300 -0.389 0.000 1.137 121 R CA 2.309 57.857 56.100 -0.920 0.000 0.943 121 R CB -0.332 29.178 30.300 -1.316 0.000 0.850 121 R HN 0.382 nan 8.270 nan 0.000 0.433 122 E N 0.173 120.222 120.200 -0.252 0.000 2.077 122 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 122 E C 2.056 178.613 176.600 -0.073 0.000 0.989 122 E CA 1.547 57.878 56.400 -0.115 0.000 0.800 122 E CB -0.103 29.563 29.700 -0.057 0.000 0.746 122 E HN 0.470 nan 8.360 nan 0.000 0.452 123 I N 0.622 121.139 120.570 -0.088 0.000 2.179 123 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 123 I C 2.358 178.430 176.117 -0.076 0.000 1.088 123 I CA 1.072 62.324 61.300 -0.080 0.000 1.357 123 I CB -0.182 37.766 38.000 -0.088 0.000 1.051 123 I HN 0.213 nan 8.210 nan 0.000 0.409 124 I N 0.477 120.992 120.570 -0.093 0.000 2.202 124 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 124 I C 2.435 178.489 176.117 -0.105 0.000 1.091 124 I CA 1.577 62.827 61.300 -0.084 0.000 1.368 124 I CB -0.225 37.759 38.000 -0.027 0.000 1.058 124 I HN 0.134 nan 8.210 nan 0.000 0.410 125 I N 0.253 120.754 120.570 -0.115 0.000 2.163 125 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 125 I C 2.523 178.561 176.117 -0.132 0.000 1.085 125 I CA 1.651 62.870 61.300 -0.135 0.000 1.347 125 I CB -0.642 37.303 38.000 -0.091 0.000 1.044 125 I HN 0.252 nan 8.210 nan 0.000 0.408 126 T N 0.823 115.323 114.554 -0.089 0.000 2.746 126 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 126 T C 1.698 176.308 174.700 -0.149 0.000 1.039 126 T CA 1.453 63.483 62.100 -0.117 0.000 1.142 126 T CB -0.487 68.274 68.868 -0.179 0.000 0.866 126 T HN 0.247 nan 8.240 nan 0.000 0.444 127 F N 1.633 121.416 119.950 -0.278 0.000 2.095 127 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 127 F C 1.939 177.475 175.800 -0.440 0.000 1.104 127 F CA 1.276 59.089 58.000 -0.312 0.000 1.232 127 F CB -0.384 38.443 39.000 -0.288 0.000 0.987 127 F HN 0.047 nan 8.300 nan 0.000 0.475 128 L N -0.496 120.478 121.223 -0.416 0.000 2.109 128 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 128 L C 2.336 178.936 176.870 -0.451 0.000 1.086 128 L CA 1.241 55.604 54.840 -0.794 0.000 0.760 128 L CB -0.709 40.633 42.059 -1.195 0.000 0.910 128 L HN 0.203 nan 8.230 nan 0.000 0.437 129 Q N -0.927 118.716 119.800 -0.262 0.000 2.331 129 Q HA 0.005 4.344 4.340 -0.001 0.000 0.203 129 Q C 0.200 176.179 176.000 -0.035 0.000 0.944 129 Q CA 0.490 56.270 55.803 -0.038 0.000 0.892 129 Q CB 0.195 28.924 28.738 -0.014 0.000 0.983 129 Q HN 0.356 nan 8.270 nan 0.000 0.482 130 T N 3.962 118.440 114.554 -0.128 0.000 2.749 130 T HA 0.230 4.579 4.350 -0.001 0.000 0.295 130 T C -2.311 172.344 174.700 -0.074 0.000 0.936 130 T CA -1.257 60.778 62.100 -0.108 0.000 1.060 130 T CB 1.111 69.876 68.868 -0.171 0.000 0.904 130 T HN 0.066 nan 8.240 nan 0.000 0.500 131 P HA 0.266 nan 4.420 nan 0.000 0.276 131 P C -0.364 176.991 177.300 0.091 0.000 1.244 131 P CA -0.815 62.320 63.100 0.058 0.000 0.801 131 P CB 0.569 32.300 31.700 0.052 0.000 1.006 132 F N 2.113 122.054 119.950 -0.015 0.000 2.529 132 F HA 0.053 4.580 4.527 -0.001 0.000 0.365 132 F C 1.727 177.539 175.800 0.021 0.000 1.102 132 F CA 0.064 58.059 58.000 -0.009 0.000 1.271 132 F CB 0.401 39.404 39.000 0.006 0.000 1.120 132 F HN 0.373 nan 8.300 nan 0.000 0.579 133 S N 3.713 119.087 115.700 -0.542 0.000 2.402 133 S HA 0.039 4.508 4.470 -0.001 0.000 0.229 133 S C 1.808 176.013 174.600 -0.657 0.000 1.021 133 S CA 0.765 58.695 58.200 -0.450 0.000 0.974 133 S CB -1.063 62.032 63.200 -0.175 0.000 0.800 133 S HN 1.944 nan 8.310 nan 0.000 0.484 134 G N 0.837 108.756 108.800 -1.468 0.000 2.184 134 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.264 134 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.264 134 G C -0.170 174.512 174.900 -0.363 0.000 0.975 134 G CA 0.371 44.984 45.100 -0.810 0.000 0.642 134 G HN 0.657 nan 8.290 nan 0.000 0.536 135 E N 0.102 120.110 120.200 -0.319 0.000 2.398 135 E HA 0.303 4.652 4.350 -0.001 0.000 0.263 135 E C 1.227 177.730 176.600 -0.162 0.000 1.046 135 E CA 0.107 56.387 56.400 -0.199 0.000 0.908 135 E CB 0.734 30.294 29.700 -0.233 0.000 0.963 135 E HN 0.431 nan 8.360 nan 0.000 0.431 136 E N 2.826 122.941 120.200 -0.141 0.000 2.070 136 E HA -0.295 4.054 4.350 -0.001 0.000 0.197 136 E C 2.070 178.616 176.600 -0.089 0.000 1.004 136 E CA 1.678 58.028 56.400 -0.084 0.000 0.805 136 E CB 0.084 29.738 29.700 -0.077 0.000 0.744 136 E HN 0.485 nan 8.360 nan 0.000 0.451 137 R N -0.466 119.914 120.500 -0.200 0.000 2.096 137 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 137 R C 1.868 178.118 176.300 -0.083 0.000 1.127 137 R CA 1.995 57.989 56.100 -0.177 0.000 0.968 137 R CB -0.877 29.275 30.300 -0.247 0.000 0.861 137 R HN 0.412 nan 8.270 nan 0.000 0.440 138 H N 0.574 119.661 119.070 0.028 0.000 2.357 138 H HA -0.017 4.538 4.556 -0.002 0.000 0.301 138 H C 2.315 177.764 175.328 0.202 0.000 1.082 138 H CA 1.245 57.370 56.048 0.129 0.000 1.342 138 H CB 0.111 30.015 29.762 0.236 0.000 1.389 138 H HN -0.052 nan 8.280 nan 0.000 0.511 139 V N 1.032 121.147 119.914 0.334 0.000 2.287 139 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 139 V C 2.491 178.660 176.094 0.124 0.000 1.053 139 V CA 2.093 64.542 62.300 0.248 0.000 1.027 139 V CB -0.510 31.433 31.823 0.199 0.000 0.646 139 V HN 0.369 nan 8.190 nan 0.000 0.447 140 R N 0.013 120.563 120.500 0.084 0.000 2.083 140 R HA -0.188 4.151 4.340 -0.001 0.000 0.237 140 R C 2.558 178.892 176.300 0.056 0.000 1.137 140 R CA 1.836 57.966 56.100 0.051 0.000 0.951 140 R CB -0.187 30.128 30.300 0.026 0.000 0.851 140 R HN 0.427 nan 8.270 nan 0.000 0.434 141 R N 0.021 120.566 120.500 0.075 0.000 2.081 141 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 141 R C 2.352 178.689 176.300 0.062 0.000 1.131 141 R CA 1.721 57.866 56.100 0.074 0.000 0.960 141 R CB -0.335 30.026 30.300 0.102 0.000 0.856 141 R HN 0.287 nan 8.270 nan 0.000 0.436 142 I N 0.509 121.118 120.570 0.065 0.000 2.286 142 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 142 I C 2.433 178.560 176.117 0.016 0.000 1.115 142 I CA 1.163 62.474 61.300 0.018 0.000 1.392 142 I CB -0.176 37.801 38.000 -0.038 0.000 1.065 142 I HN 0.135 nan 8.210 nan 0.000 0.418 143 E N 1.634 121.852 120.200 0.030 0.000 2.110 143 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 143 E C 2.007 178.622 176.600 0.025 0.000 0.988 143 E CA 1.599 58.014 56.400 0.025 0.000 0.804 143 E CB -0.073 29.645 29.700 0.029 0.000 0.745 143 E HN 0.300 nan 8.360 nan 0.000 0.458 144 K N -0.209 120.209 120.400 0.031 0.000 2.148 144 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 144 K C 2.183 178.804 176.600 0.035 0.000 1.050 144 K CA 1.332 57.638 56.287 0.032 0.000 0.942 144 K CB -0.175 32.346 32.500 0.035 0.000 0.724 144 K HN 0.236 nan 8.250 nan 0.000 0.446 145 I N 0.523 121.113 120.570 0.033 0.000 2.226 145 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 145 I C 2.609 178.746 176.117 0.034 0.000 1.100 145 I CA 1.079 62.400 61.300 0.034 0.000 1.374 145 I CB -0.216 37.799 38.000 0.025 0.000 1.057 145 I HN 0.126 nan 8.210 nan 0.000 0.413 146 R N 1.111 121.625 120.500 0.024 0.000 2.105 146 R HA -0.193 4.146 4.340 -0.001 0.000 0.239 146 R C 2.376 178.694 176.300 0.029 0.000 1.135 146 R CA 1.608 57.721 56.100 0.022 0.000 0.967 146 R CB -0.246 30.061 30.300 0.012 0.000 0.861 146 R HN 0.384 nan 8.270 nan 0.000 0.442 147 A N 0.858 123.695 122.820 0.028 0.000 1.902 147 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 147 A C 2.108 179.715 177.584 0.038 0.000 1.181 147 A CA 1.405 53.457 52.037 0.025 0.000 0.623 147 A CB -0.481 18.530 19.000 0.019 0.000 0.818 147 A HN 0.349 nan 8.150 nan 0.000 0.443 148 I N -0.317 120.290 120.570 0.063 0.000 2.163 148 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 148 I C 2.512 178.746 176.117 0.194 0.000 1.085 148 I CA 1.771 63.144 61.300 0.121 0.000 1.347 148 I CB -0.543 37.526 38.000 0.116 0.000 1.044 148 I HN 0.437 nan 8.210 nan 0.000 0.408 149 E N 1.043 121.315 120.200 0.121 0.000 2.038 149 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 149 E C 2.377 179.039 176.600 0.104 0.000 1.000 149 E CA 1.459 57.927 56.400 0.114 0.000 0.803 149 E CB -0.296 29.439 29.700 0.058 0.000 0.750 149 E HN 0.539 nan 8.360 nan 0.000 0.448 150 A N 1.552 124.405 122.820 0.055 0.000 1.908 150 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 150 A C 2.308 179.888 177.584 -0.007 0.000 1.181 150 A CA 2.055 54.106 52.037 0.023 0.000 0.627 150 A CB -0.759 18.246 19.000 0.009 0.000 0.818 150 A HN 0.345 nan 8.150 nan 0.000 0.445 151 S N -1.015 114.657 115.700 -0.047 0.000 2.547 151 S HA -0.050 4.419 4.470 -0.001 0.000 0.235 151 S C 0.824 175.207 174.600 -0.363 0.000 0.980 151 S CA 0.376 58.459 58.200 -0.195 0.000 0.941 151 S CB -0.514 62.536 63.200 -0.249 0.000 0.763 151 S HN 0.670 nan 8.310 nan 0.000 0.532 152 H N 0.000 119.073 119.070 0.005 0.000 2.539 152 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 152 H CA 0.000 56.050 56.048 0.004 0.000 1.023 152 H CB 0.000 29.765 29.762 0.006 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496