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 3gtv_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 T N 1.186 115.776 114.554 0.061 0.000 2.932 2 T HA 0.414 4.765 4.350 0.002 0.000 0.312 2 T C -0.029 174.727 174.700 0.093 0.000 1.071 2 T CA 0.433 62.570 62.100 0.062 0.000 1.128 2 T CB 0.781 69.676 68.868 0.046 0.000 0.984 2 T HN 0.435 nan 8.240 nan 0.000 0.549 3 K N 0.336 120.788 120.400 0.087 0.000 2.426 3 K HA 0.749 5.070 4.320 0.002 0.000 0.251 3 K C -0.821 175.830 176.600 0.085 0.000 0.941 3 K CA -0.880 55.477 56.287 0.117 0.000 0.808 3 K CB 2.506 35.075 32.500 0.115 0.000 1.265 3 K HN 0.730 nan 8.250 nan 0.000 0.432 4 A N 1.022 123.917 122.820 0.125 0.000 2.532 4 A HA 0.875 5.196 4.320 0.002 0.000 0.290 4 A C -1.637 176.062 177.584 0.192 0.000 1.143 4 A CA -0.736 51.352 52.037 0.084 0.000 0.728 4 A CB 1.981 20.934 19.000 -0.080 0.000 1.317 4 A HN 0.414 nan 8.150 nan 0.000 0.414 5 V N -1.093 118.905 119.914 0.140 0.000 3.188 5 V HA 0.739 4.860 4.120 0.002 0.000 0.305 5 V C -1.586 174.592 176.094 0.141 0.000 1.232 5 V CA -0.182 62.199 62.300 0.136 0.000 1.043 5 V CB 1.923 33.753 31.823 0.012 0.000 1.068 5 V HN 1.839 nan 8.190 nan 0.000 0.439 6 C N 4.049 123.430 119.300 0.135 0.000 2.752 6 C HA 0.728 5.190 4.460 0.002 0.000 0.360 6 C C -1.188 173.830 174.990 0.047 0.000 1.081 6 C CA -0.309 58.776 59.018 0.111 0.000 1.272 6 C CB 0.753 28.635 27.740 0.238 0.000 1.754 6 C HN 0.854 nan 8.230 nan 0.000 0.483 7 V N 7.341 127.266 119.914 0.018 0.000 2.347 7 V HA 0.387 4.508 4.120 0.002 0.000 0.280 7 V C 0.056 176.151 176.094 0.002 0.000 1.021 7 V CA -0.260 62.041 62.300 0.002 0.000 0.847 7 V CB 1.346 33.164 31.823 -0.008 0.000 0.990 7 V HN 0.738 nan 8.190 nan 0.000 0.444 8 L N 6.124 127.350 121.223 0.005 0.000 2.281 8 L HA 0.524 4.866 4.340 0.002 0.000 0.285 8 L C 0.132 176.993 176.870 -0.016 0.000 1.074 8 L CA -0.095 54.744 54.840 -0.002 0.000 0.817 8 L CB 0.465 42.534 42.059 0.017 0.000 1.168 8 L HN 0.565 nan 8.230 nan 0.000 0.434 9 K N 1.868 122.253 120.400 -0.024 0.000 2.435 9 K HA 0.845 5.166 4.320 0.002 0.000 0.251 9 K C -0.172 176.408 176.600 -0.033 0.000 0.954 9 K CA -0.693 55.578 56.287 -0.026 0.000 0.820 9 K CB 2.655 35.142 32.500 -0.022 0.000 1.292 9 K HN 0.691 nan 8.250 nan 0.000 0.436 10 G N -0.154 108.627 108.800 -0.030 0.000 2.815 10 G HA2 0.149 4.110 3.960 0.002 0.000 0.305 10 G HA3 0.149 4.110 3.960 0.002 0.000 0.305 10 G C -0.840 174.046 174.900 -0.024 0.000 1.277 10 G CA -0.426 44.655 45.100 -0.032 0.000 0.795 10 G HN 0.525 nan 8.290 nan 0.000 0.528 11 D N -0.219 120.169 120.400 -0.021 0.000 2.349 11 D HA 0.210 4.851 4.640 0.002 0.000 0.214 11 D C 1.257 177.550 176.300 -0.011 0.000 1.063 11 D CA 0.709 54.701 54.000 -0.014 0.000 0.847 11 D CB 1.266 42.060 40.800 -0.011 0.000 0.933 11 D HN 0.423 nan 8.370 nan 0.000 0.513 12 G N 1.176 109.968 108.800 -0.014 0.000 3.008 12 G HA2 0.371 4.332 3.960 0.002 0.000 0.181 12 G HA3 0.371 4.332 3.960 0.002 0.000 0.181 12 G C -1.869 173.021 174.900 -0.015 0.000 1.309 12 G CA -0.557 44.536 45.100 -0.012 0.000 1.009 12 G HN -0.136 nan 8.290 nan 0.000 0.584 13 P HA 0.225 nan 4.420 nan 0.000 0.255 13 P C -0.025 177.259 177.300 -0.027 0.000 1.248 13 P CA -0.144 62.945 63.100 -0.018 0.000 0.807 13 P CB 0.407 32.098 31.700 -0.014 0.000 1.150 14 V N 2.798 122.691 119.914 -0.034 0.000 2.488 14 V HA 0.244 4.365 4.120 0.002 0.000 0.277 14 V C 0.452 176.523 176.094 -0.039 0.000 1.046 14 V CA 0.176 62.447 62.300 -0.048 0.000 0.986 14 V CB 0.346 32.128 31.823 -0.069 0.000 0.989 14 V HN 0.284 nan 8.190 nan 0.000 0.475 15 Q N 3.997 123.775 119.800 -0.037 0.000 2.472 15 Q HA 0.796 5.137 4.340 0.002 0.000 0.281 15 Q C -0.659 175.325 176.000 -0.028 0.000 0.997 15 Q CA -0.742 55.045 55.803 -0.027 0.000 0.828 15 Q CB 2.638 31.362 28.738 -0.023 0.000 1.443 15 Q HN 0.847 nan 8.270 nan 0.000 0.390 16 G N 0.765 109.552 108.800 -0.021 0.000 2.451 16 G HA2 0.497 4.458 3.960 0.002 0.000 0.292 16 G HA3 0.497 4.458 3.960 0.002 0.000 0.292 16 G C -1.770 173.114 174.900 -0.026 0.000 1.427 16 G CA -0.839 44.245 45.100 -0.027 0.000 0.792 16 G HN 0.550 nan 8.290 nan 0.000 0.498 17 I N 1.031 121.571 120.570 -0.050 0.000 2.466 17 I HA 0.434 4.606 4.170 0.002 0.000 0.289 17 I C -0.696 175.338 176.117 -0.139 0.000 1.026 17 I CA -0.837 60.418 61.300 -0.074 0.000 1.078 17 I CB 1.876 39.827 38.000 -0.080 0.000 1.249 17 I HN 0.171 nan 8.210 nan 0.000 0.429 18 I N 5.693 126.175 120.570 -0.147 0.000 2.433 18 I HA 0.376 4.547 4.170 0.002 0.000 0.292 18 I C -0.406 175.415 176.117 -0.493 0.000 1.001 18 I CA -0.578 60.534 61.300 -0.313 0.000 1.119 18 I CB 1.750 39.650 38.000 -0.167 0.000 1.289 18 I HN 0.552 nan 8.210 nan 0.000 0.438 19 N N 5.786 123.949 118.700 -0.896 0.000 2.417 19 N HA 0.621 5.362 4.740 0.002 0.000 0.300 19 N C -1.254 173.637 175.510 -1.031 0.000 1.102 19 N CA -0.306 52.144 53.050 -0.999 0.000 0.886 19 N CB 2.322 39.766 38.487 -1.737 0.000 1.203 19 N HN 0.228 nan 8.380 nan 0.000 0.496 20 F N 0.076 119.839 119.950 -0.313 0.000 2.565 20 F HA 0.384 4.912 4.527 0.002 0.000 0.313 20 F C 0.290 176.160 175.800 0.117 0.000 1.091 20 F CA -0.822 57.166 58.000 -0.020 0.000 0.915 20 F CB 2.054 41.056 39.000 0.003 0.000 1.208 20 F HN 0.369 nan 8.300 nan 0.000 0.453 21 E N 1.950 122.409 120.200 0.431 0.000 2.287 21 E HA 0.277 4.628 4.350 0.002 0.000 0.274 21 E C -1.739 175.005 176.600 0.240 0.000 0.896 21 E CA -0.610 55.994 56.400 0.340 0.000 0.788 21 E CB 1.682 31.632 29.700 0.418 0.000 1.244 21 E HN 0.705 nan 8.360 nan 0.000 0.408 22 Q N 4.840 124.744 119.800 0.173 0.000 2.464 22 Q HA 0.260 4.601 4.340 0.002 0.000 0.256 22 Q C -0.138 175.918 176.000 0.092 0.000 1.020 22 Q CA -0.404 55.474 55.803 0.125 0.000 0.716 22 Q CB 0.865 29.669 28.738 0.110 0.000 1.230 22 Q HN 0.537 nan 8.270 nan 0.000 0.494 23 K N 1.473 121.921 120.400 0.080 0.000 2.439 23 K HA 0.031 4.352 4.320 0.002 0.000 0.197 23 K C -0.212 176.415 176.600 0.045 0.000 1.041 23 K CA 0.689 57.011 56.287 0.059 0.000 0.970 23 K CB 0.425 32.953 32.500 0.047 0.000 0.773 23 K HN 0.460 nan 8.250 nan 0.000 0.479 24 E N -0.313 119.914 120.200 0.046 0.000 2.331 24 E HA 0.042 4.394 4.350 0.002 0.000 0.275 24 E C 0.006 176.628 176.600 0.038 0.000 0.895 24 E CA -0.275 56.147 56.400 0.036 0.000 0.753 24 E CB 1.845 31.563 29.700 0.030 0.000 1.216 24 E HN -0.162 nan 8.360 nan 0.000 0.434 25 S N 2.061 117.779 115.700 0.030 0.000 2.374 25 S HA -0.180 4.292 4.470 0.002 0.000 0.227 25 S C 0.731 175.348 174.600 0.028 0.000 1.037 25 S CA 1.694 59.910 58.200 0.027 0.000 1.024 25 S CB 0.004 63.215 63.200 0.018 0.000 0.861 25 S HN 0.413 nan 8.310 nan 0.000 0.456 26 N N 0.811 119.526 118.700 0.025 0.000 2.235 26 N HA 0.283 5.025 4.740 0.002 0.000 0.231 26 N C 0.259 175.788 175.510 0.031 0.000 1.177 26 N CA 0.381 53.444 53.050 0.023 0.000 0.874 26 N CB 0.766 39.259 38.487 0.011 0.000 1.097 26 N HN 0.426 nan 8.380 nan 0.000 0.518 27 G N 1.215 110.039 108.800 0.039 0.000 2.557 27 G HA2 0.452 4.413 3.960 0.002 0.000 0.292 27 G HA3 0.452 4.413 3.960 0.002 0.000 0.292 27 G C -2.558 172.377 174.900 0.059 0.000 1.237 27 G CA -0.833 44.293 45.100 0.044 0.000 0.978 27 G HN -0.053 nan 8.290 nan 0.000 0.498 28 P HA 0.324 nan 4.420 nan 0.000 0.274 28 P C -0.609 176.754 177.300 0.105 0.000 1.246 28 P CA -0.488 62.660 63.100 0.080 0.000 0.795 28 P CB 1.043 32.784 31.700 0.068 0.000 1.006 29 V N 1.355 121.350 119.914 0.136 0.000 2.398 29 V HA 0.292 4.414 4.120 0.002 0.000 0.286 29 V C 0.472 176.687 176.094 0.203 0.000 1.026 29 V CA -0.652 61.760 62.300 0.186 0.000 0.868 29 V CB 1.057 33.016 31.823 0.226 0.000 0.982 29 V HN 0.444 nan 8.190 nan 0.000 0.443 30 K N 3.746 124.281 120.400 0.226 0.000 2.258 30 K HA 0.570 4.891 4.320 0.002 0.000 0.284 30 K C -1.219 175.593 176.600 0.353 0.000 1.051 30 K CA -0.334 56.097 56.287 0.241 0.000 0.923 30 K CB 1.333 33.933 32.500 0.167 0.000 1.046 30 K HN 0.520 nan 8.250 nan 0.000 0.474 31 V N 6.245 126.312 119.914 0.255 0.000 2.350 31 V HA 0.452 4.573 4.120 0.002 0.000 0.285 31 V C -0.940 175.243 176.094 0.147 0.000 1.014 31 V CA -0.669 61.659 62.300 0.047 0.000 0.831 31 V CB 0.193 32.027 31.823 0.020 0.000 1.000 31 V HN 0.894 nan 8.190 nan 0.000 0.433 32 W N 3.830 124.994 121.300 -0.227 0.000 3.083 32 W HA 0.960 5.621 4.660 0.001 0.000 0.333 32 W C -0.063 176.359 176.519 -0.162 0.000 1.217 32 W CA -0.125 57.123 57.345 -0.161 0.000 1.170 32 W CB 1.595 30.994 29.460 -0.102 0.000 1.437 32 W HN 0.907 nan 8.180 nan 0.000 0.557 33 G N 0.791 109.540 108.800 -0.086 0.000 2.367 33 G HA2 0.521 4.482 3.960 0.002 0.000 0.272 33 G HA3 0.521 4.482 3.960 0.002 0.000 0.272 33 G C -1.207 173.651 174.900 -0.069 0.000 1.271 33 G CA -0.253 44.747 45.100 -0.167 0.000 0.893 33 G HN 1.533 nan 8.290 nan 0.000 0.485 34 S N -1.303 114.348 115.700 -0.082 0.000 2.588 34 S HA 0.839 5.310 4.470 0.002 0.000 0.275 34 S C -1.142 173.414 174.600 -0.075 0.000 1.130 34 S CA -0.782 57.375 58.200 -0.071 0.000 0.855 34 S CB 1.975 65.152 63.200 -0.038 0.000 1.116 34 S HN 0.988 nan 8.310 nan 0.000 0.472 35 I N 1.580 122.102 120.570 -0.081 0.000 2.582 35 I HA 0.521 4.692 4.170 0.002 0.000 0.292 35 I C -0.465 175.613 176.117 -0.065 0.000 1.066 35 I CA -0.782 60.477 61.300 -0.069 0.000 1.053 35 I CB 2.391 40.342 38.000 -0.083 0.000 1.241 35 I HN 0.886 nan 8.210 nan 0.000 0.421 36 K N 2.819 123.187 120.400 -0.054 0.000 2.350 36 K HA 0.840 5.161 4.320 0.002 0.000 0.241 36 K C 0.486 177.056 176.600 -0.050 0.000 0.994 36 K CA -0.530 55.730 56.287 -0.046 0.000 0.839 36 K CB 1.978 34.459 32.500 -0.031 0.000 1.244 36 K HN 0.759 nan 8.250 nan 0.000 0.443 37 G N 0.406 109.182 108.800 -0.041 0.000 2.136 37 G HA2 -0.211 3.750 3.960 0.002 0.000 0.242 37 G HA3 -0.211 3.750 3.960 0.002 0.000 0.242 37 G C -0.303 174.565 174.900 -0.052 0.000 0.989 37 G CA 0.093 45.170 45.100 -0.037 0.000 0.682 37 G HN 0.371 nan 8.290 nan 0.000 0.522 38 L N 1.698 122.876 121.223 -0.075 0.000 2.334 38 L HA 0.513 4.854 4.340 0.002 0.000 0.277 38 L C 1.501 178.380 176.870 0.014 0.000 1.075 38 L CA -0.355 54.410 54.840 -0.125 0.000 0.804 38 L CB 1.171 43.076 42.059 -0.257 0.000 1.174 38 L HN 0.353 nan 8.230 nan 0.000 0.438 39 T N -1.104 113.519 114.554 0.115 0.000 2.932 39 T HA 0.046 4.397 4.350 0.002 0.000 0.312 39 T C 0.033 174.887 174.700 0.257 0.000 1.071 39 T CA -0.687 61.523 62.100 0.183 0.000 1.128 39 T CB 0.947 69.931 68.868 0.193 0.000 0.984 39 T HN 0.628 nan 8.240 nan 0.000 0.549 40 E N 0.938 121.214 120.200 0.126 0.000 2.384 40 E HA 0.442 4.793 4.350 0.002 0.000 0.266 40 E C 0.640 177.273 176.600 0.055 0.000 1.012 40 E CA 0.366 56.820 56.400 0.090 0.000 0.901 40 E CB -0.246 29.481 29.700 0.045 0.000 0.967 40 E HN 1.120 nan 8.360 nan 0.000 0.435 41 G N 2.472 111.294 108.800 0.037 0.000 2.331 41 G HA2 -0.099 3.863 3.960 0.002 0.000 0.479 41 G HA3 -0.099 3.863 3.960 0.002 0.000 0.479 41 G C -1.048 173.805 174.900 -0.078 0.000 1.262 41 G CA -0.688 44.386 45.100 -0.044 0.000 1.029 41 G HN 0.524 nan 8.290 nan 0.000 0.487 42 L N 1.125 122.265 121.223 -0.139 0.000 2.371 42 L HA 0.516 4.857 4.340 0.002 0.000 0.272 42 L C -0.007 176.703 176.870 -0.267 0.000 1.124 42 L CA -0.505 54.272 54.840 -0.106 0.000 0.816 42 L CB 0.997 43.027 42.059 -0.048 0.000 1.129 42 L HN 0.568 nan 8.230 nan 0.000 0.448 43 H N 1.424 120.520 119.070 0.044 0.000 2.877 43 H HA 0.187 4.745 4.556 0.002 0.000 0.347 43 H C 0.005 175.397 175.328 0.107 0.000 1.042 43 H CA -0.594 55.504 56.048 0.083 0.000 1.276 43 H CB 2.084 31.890 29.762 0.073 0.000 1.681 43 H HN 0.765 nan 8.280 nan 0.000 0.521 44 G N 1.952 110.905 108.800 0.254 0.000 2.321 44 G HA2 0.137 4.098 3.960 0.002 0.000 0.237 44 G HA3 0.137 4.098 3.960 0.002 0.000 0.237 44 G C -0.856 174.113 174.900 0.115 0.000 1.282 44 G CA 0.198 45.372 45.100 0.123 0.000 0.886 44 G HN 0.384 nan 8.290 nan 0.000 0.528 45 F N 2.984 122.636 119.950 -0.496 0.000 2.716 45 F HA 0.469 4.997 4.527 0.002 0.000 0.354 45 F C -0.525 175.031 175.800 -0.405 0.000 1.168 45 F CA -0.946 56.897 58.000 -0.262 0.000 1.045 45 F CB 1.186 40.127 39.000 -0.097 0.000 1.311 45 F HN 0.615 nan 8.300 nan 0.000 0.477 46 H N 2.792 121.796 119.070 -0.111 0.000 2.851 46 H HA 0.618 5.175 4.556 0.002 0.000 0.372 46 H C -1.093 174.180 175.328 -0.093 0.000 1.158 46 H CA -1.290 54.653 56.048 -0.176 0.000 1.159 46 H CB 1.914 31.375 29.762 -0.501 0.000 1.757 46 H HN 0.203 nan 8.280 nan 0.000 0.546 47 V N 3.236 123.175 119.914 0.042 0.000 2.488 47 V HA 0.095 4.216 4.120 0.002 0.000 0.277 47 V C 0.339 176.508 176.094 0.124 0.000 1.046 47 V CA -0.193 62.149 62.300 0.071 0.000 0.986 47 V CB -0.079 31.764 31.823 0.032 0.000 0.989 47 V HN 0.747 nan 8.190 nan 0.000 0.475 48 H N 2.631 121.708 119.070 0.011 0.000 2.544 48 H HA 0.260 4.817 4.556 0.002 0.000 0.342 48 H C 0.795 176.065 175.328 -0.097 0.000 1.185 48 H CA -0.551 55.516 56.048 0.033 0.000 1.264 48 H CB 2.343 32.148 29.762 0.070 0.000 1.607 48 H HN 0.727 nan 8.280 nan 0.000 0.550 49 E N 1.453 121.593 120.200 -0.099 0.000 2.072 49 E HA -0.088 4.264 4.350 0.002 0.000 0.191 49 E C -0.502 175.760 176.600 -0.563 0.000 0.985 49 E CA 0.990 57.132 56.400 -0.429 0.000 0.801 49 E CB 0.290 29.509 29.700 -0.801 0.000 0.750 49 E HN 0.243 nan 8.360 nan 0.000 0.452 50 F N -0.513 119.451 119.950 0.023 0.000 2.458 50 F HA 0.399 4.927 4.527 0.002 0.000 0.336 50 F C 0.903 176.684 175.800 -0.032 0.000 1.114 50 F CA -0.904 57.087 58.000 -0.016 0.000 0.987 50 F CB 1.780 40.782 39.000 0.003 0.000 1.130 50 F HN -0.141 nan 8.300 nan 0.000 0.458 51 G N 1.562 110.438 108.800 0.125 0.000 3.353 51 G HA2 0.030 3.992 3.960 0.002 0.000 0.247 51 G HA3 0.030 3.992 3.960 0.002 0.000 0.247 51 G C -0.573 174.357 174.900 0.051 0.000 1.025 51 G CA -0.088 45.037 45.100 0.042 0.000 1.863 51 G HN 0.508 nan 8.290 nan 0.000 0.635 52 D N 0.313 120.764 120.400 0.085 0.000 2.414 52 D HA 0.140 4.781 4.640 0.002 0.000 0.232 52 D C 0.088 176.402 176.300 0.024 0.000 1.070 52 D CA -0.647 53.379 54.000 0.044 0.000 0.839 52 D CB 1.120 41.945 40.800 0.041 0.000 1.079 52 D HN 0.087 nan 8.370 nan 0.000 0.521 53 N N 1.805 120.506 118.700 0.001 0.000 2.275 53 N HA -0.027 4.714 4.740 0.002 0.000 0.236 53 N C 1.210 176.713 175.510 -0.012 0.000 1.154 53 N CA 0.140 53.185 53.050 -0.008 0.000 0.866 53 N CB 0.371 38.849 38.487 -0.015 0.000 1.093 53 N HN 0.359 nan 8.380 nan 0.000 0.515 54 T N -3.748 110.798 114.554 -0.013 0.000 2.962 54 T HA 0.059 4.410 4.350 0.002 0.000 0.270 54 T C 1.151 175.843 174.700 -0.014 0.000 1.088 54 T CA 0.900 62.990 62.100 -0.016 0.000 1.127 54 T CB 0.006 68.860 68.868 -0.024 0.000 0.883 54 T HN 0.131 nan 8.240 nan 0.000 0.493 55 A N 0.197 123.011 122.820 -0.010 0.000 2.631 55 A HA 0.751 5.072 4.320 0.002 0.000 0.294 55 A C 1.201 178.780 177.584 -0.008 0.000 1.156 55 A CA 0.086 52.119 52.037 -0.008 0.000 0.963 55 A CB -0.545 18.452 19.000 -0.004 0.000 1.202 55 A HN 1.153 nan 8.150 nan 0.000 0.523 56 G N -0.925 107.868 108.800 -0.012 0.000 2.525 56 G HA2 -0.298 3.663 3.960 0.002 0.000 0.248 56 G HA3 -0.298 3.663 3.960 0.002 0.000 0.248 56 G C 0.971 175.856 174.900 -0.025 0.000 1.238 56 G CA -0.091 44.997 45.100 -0.020 0.000 0.926 56 G HN 0.746 nan 8.290 nan 0.000 0.574 57 C N 0.141 119.416 119.300 -0.042 0.000 2.446 57 C HA 0.129 4.590 4.460 0.002 0.000 0.279 57 C C 3.148 178.110 174.990 -0.047 0.000 1.366 57 C CA 1.848 60.822 59.018 -0.074 0.000 1.763 57 C CB -1.574 26.094 27.740 -0.119 0.000 1.929 57 C HN 0.870 nan 8.230 nan 0.000 0.509 58 T N 2.046 116.593 114.554 -0.012 0.000 2.665 58 T HA -0.178 4.173 4.350 0.002 0.000 0.268 58 T C 1.824 176.555 174.700 0.053 0.000 1.035 58 T CA 2.273 64.387 62.100 0.024 0.000 1.151 58 T CB -0.383 68.498 68.868 0.021 0.000 0.862 58 T HN 0.746 nan 8.240 nan 0.000 0.438 59 S N 1.440 117.166 115.700 0.043 0.000 2.603 59 S HA 0.222 4.694 4.470 0.002 0.000 0.229 59 S C 2.152 176.838 174.600 0.143 0.000 0.972 59 S CA 0.480 58.720 58.200 0.067 0.000 0.935 59 S CB -0.323 62.892 63.200 0.024 0.000 0.769 59 S HN 0.541 nan 8.310 nan 0.000 0.536 60 A N 1.511 124.406 122.820 0.125 0.000 2.168 60 A HA 0.477 4.798 4.320 0.002 0.000 0.215 60 A C 1.570 179.322 177.584 0.280 0.000 1.152 60 A CA 0.668 52.805 52.037 0.166 0.000 0.716 60 A CB -1.181 17.826 19.000 0.011 0.000 0.794 60 A HN 1.153 nan 8.150 nan 0.000 0.465 61 G N -0.958 108.017 108.800 0.293 0.000 2.645 61 G HA2 -0.144 3.817 3.960 0.002 0.000 0.239 61 G HA3 -0.144 3.817 3.960 0.002 0.000 0.239 61 G C -2.617 172.428 174.900 0.243 0.000 1.331 61 G CA -0.261 45.007 45.100 0.280 0.000 0.890 61 G HN 0.456 nan 8.290 nan 0.000 0.572 62 P HA 0.315 nan 4.420 nan 0.000 0.277 62 P C 0.126 177.297 177.300 -0.215 0.000 1.276 62 P CA -0.334 62.698 63.100 -0.114 0.000 0.788 62 P CB 0.105 31.688 31.700 -0.195 0.000 1.114 63 H N -1.377 117.385 119.070 -0.513 0.000 2.852 63 H HA 0.055 4.612 4.556 0.002 0.000 0.362 63 H C 0.046 175.165 175.328 -0.348 0.000 1.122 63 H CA -0.701 55.014 56.048 -0.555 0.000 1.419 63 H CB -0.064 29.441 29.762 -0.428 0.000 1.401 63 H HN 0.295 nan 8.280 nan 0.000 0.609 64 F N 2.878 122.700 119.950 -0.213 0.000 2.571 64 F HA -0.034 4.494 4.527 0.001 0.000 0.384 64 F C 0.248 175.910 175.800 -0.229 0.000 1.058 64 F CA -0.331 57.531 58.000 -0.230 0.000 1.200 64 F CB -0.105 38.791 39.000 -0.173 0.000 1.077 64 F HN 0.487 nan 8.300 nan 0.000 0.558 65 N N 7.649 125.973 118.700 -0.627 0.000 2.687 65 N HA 0.338 5.079 4.740 0.002 0.000 0.275 65 N C -2.203 172.993 175.510 -0.523 0.000 1.789 65 N CA -1.612 51.109 53.050 -0.548 0.000 0.806 65 N CB 0.487 38.681 38.487 -0.488 0.000 1.256 65 N HN 0.175 nan 8.380 nan 0.000 0.500 66 P HA -0.061 nan 4.420 nan 0.000 0.218 66 P C 0.835 177.996 177.300 -0.231 0.000 1.148 66 P CA 1.062 63.877 63.100 -0.475 0.000 0.822 66 P CB 0.370 31.726 31.700 -0.574 0.000 0.784 67 L N -1.637 119.451 121.223 -0.225 0.000 2.629 67 L HA 0.165 4.506 4.340 0.002 0.000 0.230 67 L C 0.334 177.167 176.870 -0.061 0.000 1.151 67 L CA -0.124 54.663 54.840 -0.090 0.000 0.924 67 L CB -0.768 41.260 42.059 -0.053 0.000 1.137 67 L HN -0.154 nan 8.230 nan 0.000 0.457 68 S N 0.931 116.584 115.700 -0.078 0.000 3.447 68 S HA -0.182 4.290 4.470 0.002 0.000 0.371 68 S C 0.530 175.130 174.600 -0.001 0.000 0.951 68 S CA 0.728 58.905 58.200 -0.038 0.000 1.269 68 S CB -0.863 62.318 63.200 -0.031 0.000 0.919 68 S HN 0.504 nan 8.310 nan 0.000 0.516 69 R N 0.299 120.822 120.500 0.039 0.000 2.944 69 R HA 0.560 4.901 4.340 0.002 0.000 0.233 69 R C 0.058 176.393 176.300 0.059 0.000 1.346 69 R CA -1.051 55.066 56.100 0.028 0.000 1.082 69 R CB 0.859 31.150 30.300 -0.014 0.000 1.434 69 R HN 0.161 nan 8.270 nan 0.000 0.510 70 K N 0.414 120.777 120.400 -0.061 0.000 2.095 70 K HA 0.169 4.491 4.320 0.002 0.000 0.252 70 K C -0.488 175.839 176.600 -0.454 0.000 0.977 70 K CA -0.677 55.533 56.287 -0.128 0.000 0.900 70 K CB 1.008 33.470 32.500 -0.064 0.000 1.060 70 K HN 0.466 nan 8.250 nan 0.000 0.449 71 H N -0.531 118.172 119.070 -0.612 0.000 2.815 71 H HA 0.289 4.846 4.556 0.002 0.000 0.350 71 H C 0.000 175.156 175.328 -0.288 0.000 1.080 71 H CA 1.027 56.682 56.048 -0.655 0.000 1.433 71 H CB 0.666 30.258 29.762 -0.283 0.000 1.432 71 H HN 0.691 nan 8.280 nan 0.000 0.592 72 G N 1.749 110.059 108.800 -0.816 0.000 2.731 72 G HA2 0.484 4.445 3.960 0.002 0.000 0.309 72 G HA3 0.484 4.445 3.960 0.002 0.000 0.309 72 G C -0.403 174.202 174.900 -0.492 0.000 1.273 72 G CA -0.519 44.282 45.100 -0.498 0.000 0.798 72 G HN 0.908 nan 8.290 nan 0.000 0.509 73 G N -0.996 107.677 108.800 -0.211 0.000 2.522 73 G HA2 0.537 4.498 3.960 0.002 0.000 0.304 73 G HA3 0.537 4.498 3.960 0.002 0.000 0.304 73 G C -1.470 173.386 174.900 -0.072 0.000 1.210 73 G CA -0.963 44.075 45.100 -0.103 0.000 0.960 73 G HN 0.307 nan 8.290 nan 0.000 0.497 74 P HA -0.021 nan 4.420 nan 0.000 0.220 74 P C 1.390 178.693 177.300 0.006 0.000 1.148 74 P CA 0.992 64.099 63.100 0.012 0.000 0.803 74 P CB 0.294 32.021 31.700 0.045 0.000 0.782 75 K N -0.863 119.535 120.400 -0.002 0.000 2.404 75 K HA 0.125 4.446 4.320 0.002 0.000 0.194 75 K C 0.064 176.656 176.600 -0.013 0.000 1.023 75 K CA 0.228 56.514 56.287 -0.001 0.000 1.094 75 K CB -0.436 32.065 32.500 0.002 0.000 0.841 75 K HN 0.232 nan 8.250 nan 0.000 0.523 76 D N 0.969 121.350 120.400 -0.031 0.000 2.304 76 D HA -0.006 4.636 4.640 0.002 0.000 0.247 76 D C 1.212 177.489 176.300 -0.039 0.000 1.089 76 D CA -0.011 53.964 54.000 -0.042 0.000 0.910 76 D CB 1.436 42.192 40.800 -0.073 0.000 1.199 76 D HN -0.072 nan 8.370 nan 0.000 0.426 77 E N 0.766 120.946 120.200 -0.033 0.000 2.112 77 E HA -0.145 4.206 4.350 0.002 0.000 0.190 77 E C 0.108 176.683 176.600 -0.040 0.000 0.979 77 E CA 0.729 57.113 56.400 -0.026 0.000 0.814 77 E CB 0.168 29.857 29.700 -0.018 0.000 0.762 77 E HN 0.340 nan 8.360 nan 0.000 0.460 78 E N 1.010 121.176 120.200 -0.057 0.000 1.941 78 E HA 0.160 4.512 4.350 0.002 0.000 0.275 78 E C -0.733 175.785 176.600 -0.137 0.000 1.113 78 E CA -0.258 56.093 56.400 -0.081 0.000 0.878 78 E CB -0.019 29.636 29.700 -0.074 0.000 1.070 78 E HN 0.220 nan 8.360 nan 0.000 0.399 79 R N 1.888 122.301 120.500 -0.146 0.000 2.795 79 R HA 0.477 4.819 4.340 0.002 0.000 0.268 79 R C -0.823 175.376 176.300 -0.168 0.000 1.041 79 R CA -0.981 54.986 56.100 -0.222 0.000 0.927 79 R CB 0.770 30.980 30.300 -0.150 0.000 1.235 79 R HN 0.340 nan 8.270 nan 0.000 0.463 80 H N -0.377 118.645 119.070 -0.081 0.000 2.562 80 H HA 0.133 4.690 4.556 0.002 0.000 0.352 80 H C 1.117 176.382 175.328 -0.106 0.000 1.125 80 H CA -0.719 55.272 56.048 -0.094 0.000 1.379 80 H CB 1.896 31.652 29.762 -0.010 0.000 1.464 80 H HN 0.287 nan 8.280 nan 0.000 0.563 81 V N 2.648 122.512 119.914 -0.082 0.000 2.278 81 V HA -0.267 3.855 4.120 0.002 0.000 0.251 81 V C 2.300 178.434 176.094 0.066 0.000 1.062 81 V CA 2.420 64.659 62.300 -0.101 0.000 1.038 81 V CB -0.727 30.868 31.823 -0.381 0.000 0.646 81 V HN 1.088 nan 8.190 nan 0.000 0.447 82 G N -0.633 108.237 108.800 0.116 0.000 2.882 82 G HA2 -0.080 3.881 3.960 0.002 0.000 0.206 82 G HA3 -0.080 3.881 3.960 0.002 0.000 0.206 82 G C 0.140 175.114 174.900 0.123 0.000 1.155 82 G CA -0.022 45.167 45.100 0.149 0.000 0.800 82 G HN 0.462 nan 8.290 nan 0.000 0.524 83 D N 0.724 121.207 120.400 0.137 0.000 2.422 83 D HA 0.223 4.865 4.640 0.002 0.000 0.227 83 D C 1.148 177.523 176.300 0.124 0.000 1.190 83 D CA -0.058 54.034 54.000 0.154 0.000 0.905 83 D CB 1.214 42.028 40.800 0.023 0.000 1.034 83 D HN 0.113 nan 8.370 nan 0.000 0.507 84 L N 1.198 122.507 121.223 0.145 0.000 2.693 84 L HA 0.251 4.592 4.340 0.002 0.000 0.235 84 L C 1.462 178.421 176.870 0.149 0.000 1.127 84 L CA -0.158 54.774 54.840 0.154 0.000 0.914 84 L CB -0.124 42.067 42.059 0.220 0.000 1.193 84 L HN 0.538 nan 8.230 nan 0.000 0.502 85 G N 1.013 109.879 108.800 0.109 0.000 2.496 85 G HA2 -0.238 3.724 3.960 0.002 0.000 0.243 85 G HA3 -0.238 3.724 3.960 0.002 0.000 0.243 85 G C -0.338 174.605 174.900 0.072 0.000 1.176 85 G CA -0.501 44.654 45.100 0.092 0.000 0.940 85 G HN 0.243 nan 8.290 nan 0.000 0.573 86 N N 0.038 118.780 118.700 0.070 0.000 2.384 86 N HA 0.647 5.389 4.740 0.002 0.000 0.301 86 N C 0.059 175.576 175.510 0.012 0.000 1.133 86 N CA 0.280 53.367 53.050 0.061 0.000 0.853 86 N CB 2.167 40.682 38.487 0.048 0.000 1.241 86 N HN 1.289 nan 8.380 nan 0.000 0.502 87 V N -1.665 118.241 119.914 -0.013 0.000 2.919 87 V HA 0.717 4.839 4.120 0.002 0.000 0.316 87 V C -0.080 176.011 176.094 -0.005 0.000 1.077 87 V CA -0.554 61.683 62.300 -0.105 0.000 0.977 87 V CB 1.610 33.237 31.823 -0.327 0.000 1.039 87 V HN 0.572 nan 8.190 nan 0.000 0.441 88 T N 2.962 117.503 114.554 -0.022 0.000 2.772 88 T HA 0.762 5.113 4.350 0.002 0.000 0.288 88 T C 0.018 174.735 174.700 0.028 0.000 0.994 88 T CA 0.089 62.200 62.100 0.018 0.000 0.951 88 T CB 1.132 69.999 68.868 -0.002 0.000 0.933 88 T HN 1.327 nan 8.240 nan 0.000 0.447 89 A N 2.997 125.869 122.820 0.087 0.000 2.274 89 A HA 0.782 5.103 4.320 0.002 0.000 0.309 89 A C 0.901 178.512 177.584 0.046 0.000 1.226 89 A CA -0.602 51.476 52.037 0.067 0.000 0.853 89 A CB 0.330 19.402 19.000 0.121 0.000 1.146 89 A HN 0.929 nan 8.150 nan 0.000 0.518 90 G N 0.640 109.453 108.800 0.021 0.000 2.611 90 G HA2 0.300 4.262 3.960 0.002 0.000 0.273 90 G HA3 0.300 4.262 3.960 0.002 0.000 0.273 90 G C 0.593 175.505 174.900 0.020 0.000 1.305 90 G CA -0.559 44.550 45.100 0.015 0.000 1.010 90 G HN 0.766 nan 8.290 nan 0.000 0.509 91 K N -0.727 119.682 120.400 0.014 0.000 2.515 91 K HA -0.066 4.256 4.320 0.002 0.000 0.196 91 K C 1.371 177.978 176.600 0.012 0.000 1.038 91 K CA 0.714 57.009 56.287 0.014 0.000 0.967 91 K CB 0.104 32.610 32.500 0.010 0.000 0.780 91 K HN 0.352 nan 8.250 nan 0.000 0.483 92 D N 0.209 120.614 120.400 0.009 0.000 2.178 92 D HA -0.078 4.563 4.640 0.002 0.000 0.202 92 D C 1.295 177.597 176.300 0.003 0.000 0.974 92 D CA 1.436 55.438 54.000 0.004 0.000 0.841 92 D CB 0.117 40.917 40.800 -0.000 0.000 0.953 92 D HN 0.387 nan 8.370 nan 0.000 0.478 93 G N -0.785 108.020 108.800 0.009 0.000 2.157 93 G HA2 -0.231 3.730 3.960 0.002 0.000 0.239 93 G HA3 -0.231 3.730 3.960 0.002 0.000 0.239 93 G C 0.123 175.015 174.900 -0.014 0.000 0.982 93 G CA 0.375 45.478 45.100 0.005 0.000 0.650 93 G HN 0.303 nan 8.290 nan 0.000 0.527 94 V N 0.738 120.644 119.914 -0.012 0.000 2.435 94 V HA 0.808 4.929 4.120 0.002 0.000 0.290 94 V C 0.461 176.539 176.094 -0.028 0.000 1.030 94 V CA -0.172 62.113 62.300 -0.025 0.000 0.881 94 V CB 1.698 33.509 31.823 -0.020 0.000 0.983 94 V HN 1.198 nan 8.190 nan 0.000 0.445 95 A N 4.417 127.207 122.820 -0.050 0.000 2.285 95 A HA 0.598 4.919 4.320 0.002 0.000 0.310 95 A C -0.171 177.363 177.584 -0.084 0.000 1.266 95 A CA -0.687 51.312 52.037 -0.064 0.000 0.832 95 A CB 0.206 19.153 19.000 -0.088 0.000 1.163 95 A HN 0.741 nan 8.150 nan 0.000 0.499 96 N N 1.932 120.594 118.700 -0.062 0.000 2.411 96 N HA 0.272 5.013 4.740 0.002 0.000 0.259 96 N C -0.383 175.080 175.510 -0.079 0.000 1.103 96 N CA 0.074 53.092 53.050 -0.052 0.000 0.954 96 N CB 1.604 40.078 38.487 -0.021 0.000 1.085 96 N HN 0.342 nan 8.380 nan 0.000 0.485 97 V N 1.354 121.205 119.914 -0.106 0.000 2.509 97 V HA 0.423 4.545 4.120 0.002 0.000 0.284 97 V C 0.517 176.594 176.094 -0.028 0.000 1.047 97 V CA -0.324 61.881 62.300 -0.159 0.000 0.952 97 V CB 1.461 33.089 31.823 -0.325 0.000 0.988 97 V HN 0.687 nan 8.190 nan 0.000 0.469 98 S N 5.429 121.115 115.700 -0.023 0.000 2.614 98 S HA 0.634 5.106 4.470 0.002 0.000 0.259 98 S C -1.225 173.393 174.600 0.030 0.000 1.118 98 S CA -0.472 57.756 58.200 0.047 0.000 1.065 98 S CB 0.245 63.461 63.200 0.028 0.000 1.121 98 S HN 0.536 nan 8.310 nan 0.000 0.458 99 I N 3.044 123.654 120.570 0.068 0.000 2.785 99 I HA 0.568 4.739 4.170 0.002 0.000 0.302 99 I C -0.405 175.771 176.117 0.098 0.000 1.069 99 I CA -0.710 60.636 61.300 0.077 0.000 1.045 99 I CB 2.324 40.392 38.000 0.113 0.000 1.236 99 I HN 0.596 nan 8.210 nan 0.000 0.429 100 E N 3.564 123.814 120.200 0.084 0.000 2.246 100 E HA 0.406 4.757 4.350 0.002 0.000 0.266 100 E C -1.942 174.714 176.600 0.093 0.000 0.880 100 E CA -0.519 55.935 56.400 0.091 0.000 0.762 100 E CB 2.227 31.963 29.700 0.060 0.000 1.180 100 E HN 0.585 nan 8.360 nan 0.000 0.416 101 D N 2.236 122.705 120.400 0.114 0.000 2.575 101 D HA 0.331 4.972 4.640 0.002 0.000 0.236 101 D C 0.114 176.475 176.300 0.103 0.000 1.075 101 D CA -0.479 53.586 54.000 0.109 0.000 0.860 101 D CB 1.271 42.151 40.800 0.134 0.000 1.475 101 D HN 0.402 nan 8.370 nan 0.000 0.474 102 R N 2.019 122.571 120.500 0.086 0.000 2.397 102 R HA 0.187 4.528 4.340 0.002 0.000 0.241 102 R C 0.852 177.208 176.300 0.094 0.000 0.914 102 R CA 0.037 56.185 56.100 0.080 0.000 1.071 102 R CB 0.665 31.000 30.300 0.059 0.000 1.116 102 R HN 0.246 nan 8.270 nan 0.000 0.524 103 V N 1.954 121.934 119.914 0.110 0.000 2.581 103 V HA 0.063 4.184 4.120 0.002 0.000 0.240 103 V C 1.315 177.521 176.094 0.187 0.000 1.054 103 V CA 0.434 62.817 62.300 0.140 0.000 1.076 103 V CB 0.057 31.943 31.823 0.105 0.000 0.748 103 V HN 0.212 nan 8.190 nan 0.000 0.474 104 I N -0.928 119.740 120.570 0.163 0.000 2.938 104 I HA 0.457 4.628 4.170 0.002 0.000 0.285 104 I C 0.145 176.360 176.117 0.164 0.000 1.182 104 I CA 0.619 62.026 61.300 0.178 0.000 1.388 104 I CB 0.766 38.864 38.000 0.164 0.000 1.390 104 I HN 0.135 nan 8.210 nan 0.000 0.600 105 S N 3.160 118.950 115.700 0.149 0.000 2.651 105 S HA 0.587 5.058 4.470 0.002 0.000 0.279 105 S C -0.011 174.620 174.600 0.052 0.000 1.148 105 S CA -0.912 57.353 58.200 0.109 0.000 0.837 105 S CB 1.709 64.979 63.200 0.116 0.000 1.138 105 S HN 0.724 nan 8.310 nan 0.000 0.478 106 L N 1.936 123.181 121.223 0.037 0.000 2.693 106 L HA 0.368 4.709 4.340 0.002 0.000 0.235 106 L C 0.078 176.946 176.870 -0.003 0.000 1.127 106 L CA -0.036 54.800 54.840 -0.007 0.000 0.914 106 L CB 0.381 42.446 42.059 0.010 0.000 1.193 106 L HN 0.686 nan 8.230 nan 0.000 0.502 107 S N -1.510 114.202 115.700 0.020 0.000 2.570 107 S HA 0.836 5.308 4.470 0.002 0.000 0.270 107 S C -0.152 174.469 174.600 0.035 0.000 1.149 107 S CA -0.158 58.054 58.200 0.019 0.000 0.837 107 S CB 2.544 65.754 63.200 0.018 0.000 1.124 107 S HN 0.307 nan 8.310 nan 0.000 0.465 108 G N 1.811 110.630 108.800 0.031 0.000 2.660 108 G HA2 -0.121 3.841 3.960 0.002 0.000 0.215 108 G HA3 -0.121 3.841 3.960 0.002 0.000 0.215 108 G C 0.121 175.067 174.900 0.076 0.000 1.345 108 G CA 0.512 45.634 45.100 0.037 0.000 0.877 108 G HN 0.874 nan 8.290 nan 0.000 0.549 109 E N -0.359 119.887 120.200 0.076 0.000 2.086 109 E HA -0.131 4.220 4.350 0.002 0.000 0.200 109 E C 1.833 178.659 176.600 0.377 0.000 1.012 109 E CA 2.173 58.674 56.400 0.168 0.000 0.812 109 E CB -0.241 29.512 29.700 0.088 0.000 0.743 109 E HN 0.700 nan 8.360 nan 0.000 0.453 110 H N -0.624 118.530 119.070 0.141 0.000 2.519 110 H HA 0.275 4.833 4.556 0.003 0.000 0.289 110 H C 0.145 175.597 175.328 0.206 0.000 1.040 110 H CA -0.560 55.633 56.048 0.243 0.000 1.165 110 H CB 0.444 30.298 29.762 0.153 0.000 1.462 110 H HN -0.044 nan 8.280 nan 0.000 0.555 111 S N 1.511 117.323 115.700 0.188 0.000 2.549 111 S HA 0.044 4.515 4.470 0.002 0.000 0.283 111 S C 1.336 175.845 174.600 -0.151 0.000 1.320 111 S CA -0.565 57.648 58.200 0.022 0.000 1.058 111 S CB 0.274 63.468 63.200 -0.009 0.000 0.882 111 S HN 0.543 nan 8.310 nan 0.000 0.498 112 I N 2.950 123.403 120.570 -0.195 0.000 4.018 112 I HA 0.408 4.579 4.170 0.002 0.000 0.337 112 I C -0.175 175.749 176.117 -0.322 0.000 1.327 112 I CA -0.534 60.566 61.300 -0.334 0.000 1.100 112 I CB 0.072 37.904 38.000 -0.280 0.000 1.025 112 I HN 0.384 nan 8.210 nan 0.000 0.396 113 I N 3.928 124.351 120.570 -0.246 0.000 2.662 113 I HA 0.114 4.285 4.170 0.002 0.000 0.285 113 I C 1.465 177.478 176.117 -0.174 0.000 1.161 113 I CA 1.393 62.571 61.300 -0.203 0.000 1.415 113 I CB -0.309 37.611 38.000 -0.133 0.000 1.385 113 I HN 0.631 nan 8.210 nan 0.000 0.552 114 G N 6.014 114.721 108.800 -0.155 0.000 2.175 114 G HA2 -0.236 3.726 3.960 0.002 0.000 0.244 114 G HA3 -0.236 3.726 3.960 0.002 0.000 0.244 114 G C 0.519 175.348 174.900 -0.119 0.000 0.982 114 G CA -0.208 44.825 45.100 -0.111 0.000 0.641 114 G HN 0.597 nan 8.290 nan 0.000 0.527 115 R N -0.641 119.748 120.500 -0.185 0.000 2.867 115 R HA 0.748 5.089 4.340 0.002 0.000 0.227 115 R C -0.535 175.687 176.300 -0.129 0.000 1.372 115 R CA -0.314 55.673 56.100 -0.187 0.000 1.083 115 R CB 0.668 30.755 30.300 -0.355 0.000 1.596 115 R HN 0.105 nan 8.270 nan 0.000 0.522 116 T N 1.558 116.062 114.554 -0.084 0.000 2.812 116 T HA 0.332 4.683 4.350 0.002 0.000 0.282 116 T C -0.457 174.220 174.700 -0.038 0.000 0.990 116 T CA -0.665 61.405 62.100 -0.050 0.000 0.960 116 T CB 1.133 69.986 68.868 -0.025 0.000 0.948 116 T HN 0.141 nan 8.240 nan 0.000 0.438 117 M N 3.771 123.337 119.600 -0.057 0.000 2.162 117 M HA 0.394 4.876 4.480 0.002 0.000 0.356 117 M C -0.114 176.110 176.300 -0.127 0.000 1.303 117 M CA -0.611 54.630 55.300 -0.098 0.000 1.116 117 M CB 0.694 33.263 32.600 -0.052 0.000 1.632 117 M HN 0.493 nan 8.290 nan 0.000 0.469 118 V N 5.429 125.255 119.914 -0.146 0.000 2.735 118 V HA 0.740 4.861 4.120 0.002 0.000 0.310 118 V C -1.543 174.489 176.094 -0.104 0.000 1.061 118 V CA -0.765 61.416 62.300 -0.198 0.000 0.913 118 V CB 2.358 33.913 31.823 -0.447 0.000 1.005 118 V HN 0.618 nan 8.190 nan 0.000 0.428 119 V N 6.687 126.567 119.914 -0.056 0.000 2.435 119 V HA 0.640 4.761 4.120 0.002 0.000 0.290 119 V C -0.304 175.776 176.094 -0.024 0.000 1.030 119 V CA -0.231 62.143 62.300 0.123 0.000 0.881 119 V CB 1.313 33.241 31.823 0.176 0.000 0.983 119 V HN 1.065 nan 8.190 nan 0.000 0.445 120 H N 3.752 122.937 119.070 0.191 0.000 2.544 120 H HA 0.302 4.860 4.556 0.002 0.000 0.342 120 H C 0.629 176.117 175.328 0.268 0.000 1.185 120 H CA -0.025 56.152 56.048 0.215 0.000 1.264 120 H CB 2.054 31.982 29.762 0.278 0.000 1.607 120 H HN 0.837 nan 8.280 nan 0.000 0.550 121 E N 1.287 121.691 120.200 0.341 0.000 2.077 121 E HA -0.117 4.235 4.350 0.002 0.000 0.193 121 E C -0.371 176.407 176.600 0.297 0.000 0.989 121 E CA 1.205 57.778 56.400 0.289 0.000 0.800 121 E CB 0.392 30.204 29.700 0.186 0.000 0.746 121 E HN 0.430 nan 8.360 nan 0.000 0.452 122 K N -0.213 120.318 120.400 0.218 0.000 2.279 122 K HA 0.226 4.547 4.320 0.002 0.000 0.238 122 K C -0.683 175.945 176.600 0.047 0.000 1.084 122 K CA -0.767 55.559 56.287 0.066 0.000 0.885 122 K CB 0.958 33.493 32.500 0.059 0.000 1.319 122 K HN -0.090 nan 8.250 nan 0.000 0.494 123 Q N 1.296 121.086 119.800 -0.017 0.000 2.352 123 Q HA 0.002 4.343 4.340 0.002 0.000 0.260 123 Q C -0.924 175.117 176.000 0.069 0.000 0.976 123 Q CA -0.116 55.691 55.803 0.006 0.000 0.881 123 Q CB 0.810 29.536 28.738 -0.020 0.000 1.235 123 Q HN 0.400 nan 8.270 nan 0.000 0.419 124 D N 2.570 123.036 120.400 0.110 0.000 2.295 124 D HA 0.001 4.642 4.640 0.002 0.000 0.248 124 D C -0.144 176.245 176.300 0.149 0.000 1.154 124 D CA -0.439 53.667 54.000 0.177 0.000 0.857 124 D CB 1.037 42.011 40.800 0.290 0.000 1.117 124 D HN 0.662 nan 8.370 nan 0.000 0.468 125 D N 3.903 124.381 120.400 0.131 0.000 2.363 125 D HA -0.067 4.575 4.640 0.002 0.000 0.226 125 D C 1.185 177.556 176.300 0.119 0.000 1.020 125 D CA -0.090 53.968 54.000 0.097 0.000 0.892 125 D CB -0.515 40.321 40.800 0.061 0.000 0.900 125 D HN 0.563 nan 8.370 nan 0.000 0.531 126 L N -1.303 120.040 121.223 0.199 0.000 4.232 126 L HA -0.234 4.108 4.340 0.002 0.000 0.415 126 L C 1.277 178.196 176.870 0.082 0.000 1.168 126 L CA 0.254 55.163 54.840 0.116 0.000 0.966 126 L CB -2.075 40.008 42.059 0.039 0.000 2.052 126 L HN 0.458 nan 8.230 nan 0.000 0.887 127 G N -0.346 108.587 108.800 0.221 0.000 2.136 127 G HA2 -0.296 3.665 3.960 0.002 0.000 0.242 127 G HA3 -0.296 3.665 3.960 0.002 0.000 0.242 127 G C 0.469 175.405 174.900 0.059 0.000 0.989 127 G CA 0.542 45.734 45.100 0.153 0.000 0.682 127 G HN 0.514 nan 8.290 nan 0.000 0.522 128 K N 0.057 120.488 120.400 0.052 0.000 2.726 128 K HA 0.401 4.722 4.320 0.002 0.000 0.209 128 K C 1.634 178.248 176.600 0.023 0.000 1.082 128 K CA 0.222 56.525 56.287 0.027 0.000 1.081 128 K CB 1.021 33.533 32.500 0.021 0.000 0.830 128 K HN 0.266 nan 8.250 nan 0.000 0.470 129 G N 0.330 109.145 108.800 0.025 0.000 3.126 129 G HA2 0.163 4.124 3.960 0.002 0.000 0.224 129 G HA3 0.163 4.124 3.960 0.002 0.000 0.224 129 G C 0.858 175.763 174.900 0.009 0.000 1.142 129 G CA 0.137 45.247 45.100 0.016 0.000 0.759 129 G HN 0.368 nan 8.290 nan 0.000 0.550 130 G N 0.489 109.294 108.800 0.008 0.000 2.221 130 G HA2 -0.192 3.769 3.960 0.002 0.000 0.265 130 G HA3 -0.192 3.769 3.960 0.002 0.000 0.265 130 G C 0.026 174.927 174.900 0.001 0.000 1.041 130 G CA 0.556 45.658 45.100 0.004 0.000 0.807 130 G HN 1.252 nan 8.290 nan 0.000 0.502 131 N N -2.336 116.363 118.700 -0.001 0.000 3.106 131 N HA 0.356 5.097 4.740 0.002 0.000 0.253 131 N C 0.417 175.921 175.510 -0.010 0.000 1.506 131 N CA -0.319 52.728 53.050 -0.005 0.000 0.876 131 N CB 0.291 38.774 38.487 -0.006 0.000 1.452 131 N HN 0.001 nan 8.380 nan 0.000 0.542 132 E N -0.882 119.310 120.200 -0.014 0.000 2.158 132 E HA -0.070 4.282 4.350 0.002 0.000 0.191 132 E C 0.550 177.130 176.600 -0.033 0.000 0.982 132 E CA 0.643 57.032 56.400 -0.018 0.000 0.823 132 E CB 0.165 29.855 29.700 -0.016 0.000 0.766 132 E HN 0.498 nan 8.360 nan 0.000 0.468 133 E N 0.304 120.481 120.200 -0.038 0.000 2.110 133 E HA -0.146 4.205 4.350 0.002 0.000 0.193 133 E C 2.019 178.564 176.600 -0.092 0.000 0.988 133 E CA 0.534 56.895 56.400 -0.064 0.000 0.804 133 E CB -0.268 29.402 29.700 -0.050 0.000 0.745 133 E HN 0.069 nan 8.360 nan 0.000 0.458 134 S N 0.165 115.833 115.700 -0.054 0.000 2.359 134 S HA -0.155 4.316 4.470 0.002 0.000 0.224 134 S C 1.959 176.545 174.600 -0.022 0.000 1.035 134 S CA 2.180 60.359 58.200 -0.036 0.000 1.018 134 S CB -0.332 62.871 63.200 0.006 0.000 0.876 134 S HN 0.489 nan 8.310 nan 0.000 0.448 135 T N -1.957 112.592 114.554 -0.008 0.000 3.215 135 T HA 0.253 4.604 4.350 0.002 0.000 0.254 135 T C 1.162 175.872 174.700 0.017 0.000 1.149 135 T CA 0.669 62.781 62.100 0.019 0.000 1.042 135 T CB 0.106 68.975 68.868 0.002 0.000 0.966 135 T HN 0.303 nan 8.240 nan 0.000 0.534 136 K N 0.957 121.315 120.400 -0.071 0.000 2.418 136 K HA 0.172 4.493 4.320 0.002 0.000 0.208 136 K C 2.060 178.440 176.600 -0.366 0.000 1.261 136 K CA 0.877 57.100 56.287 -0.105 0.000 0.874 136 K CB 0.410 32.835 32.500 -0.125 0.000 1.451 136 K HN 0.301 nan 8.250 nan 0.000 0.466 137 T N -3.537 110.719 114.554 -0.498 0.000 3.004 137 T HA 0.265 4.616 4.350 0.002 0.000 0.266 137 T C 1.162 175.459 174.700 -0.672 0.000 0.986 137 T CA 0.434 62.157 62.100 -0.628 0.000 0.902 137 T CB 0.950 69.620 68.868 -0.331 0.000 1.118 137 T HN 0.351 nan 8.240 nan 0.000 0.522 138 G N 2.531 110.880 108.800 -0.751 0.000 2.155 138 G HA2 -0.342 3.619 3.960 0.002 0.000 0.257 138 G HA3 -0.342 3.619 3.960 0.002 0.000 0.257 138 G C 0.432 175.271 174.900 -0.102 0.000 0.983 138 G CA 0.167 45.042 45.100 -0.375 0.000 0.676 138 G HN 0.661 nan 8.290 nan 0.000 0.528 139 N N -2.170 116.462 118.700 -0.114 0.000 2.747 139 N HA -0.247 4.494 4.740 0.002 0.000 0.249 139 N C 1.311 176.827 175.510 0.009 0.000 1.107 139 N CA 1.464 54.493 53.050 -0.035 0.000 0.707 139 N CB -1.337 37.145 38.487 -0.009 0.000 1.054 139 N HN 1.568 nan 8.380 nan 0.000 0.555 140 A N -0.188 122.635 122.820 0.004 0.000 2.251 140 A HA 0.475 4.797 4.320 0.002 0.000 0.209 140 A C 1.551 179.235 177.584 0.166 0.000 1.187 140 A CA 1.538 53.626 52.037 0.083 0.000 0.823 140 A CB -0.084 18.960 19.000 0.075 0.000 0.846 140 A HN 1.125 nan 8.150 nan 0.000 0.486 141 G N -0.155 108.725 108.800 0.133 0.000 2.562 141 G HA2 -0.134 3.827 3.960 0.002 0.000 0.250 141 G HA3 -0.134 3.827 3.960 0.002 0.000 0.250 141 G C 0.457 175.514 174.900 0.261 0.000 1.269 141 G CA 0.384 45.582 45.100 0.162 0.000 0.919 141 G HN 1.762 nan 8.290 nan 0.000 0.574 142 S N -0.189 115.630 115.700 0.199 0.000 2.624 142 S HA 0.605 5.077 4.470 0.002 0.000 0.263 142 S C 0.472 175.156 174.600 0.140 0.000 1.287 142 S CA 0.267 58.563 58.200 0.162 0.000 0.990 142 S CB 0.957 64.211 63.200 0.090 0.000 0.950 142 S HN 0.838 nan 8.310 nan 0.000 0.561 143 R N 1.245 121.755 120.500 0.017 0.000 2.202 143 R HA 0.376 4.717 4.340 0.002 0.000 0.334 143 R C 0.429 176.671 176.300 -0.097 0.000 1.036 143 R CA -0.357 55.647 56.100 -0.161 0.000 0.878 143 R CB 0.517 30.696 30.300 -0.202 0.000 1.067 143 R HN 0.635 nan 8.270 nan 0.000 0.457 144 L N 1.390 122.553 121.223 -0.100 0.000 2.202 144 L HA 0.251 4.593 4.340 0.002 0.000 0.205 144 L C 0.776 177.605 176.870 -0.067 0.000 1.083 144 L CA 0.517 55.323 54.840 -0.056 0.000 0.790 144 L CB 0.127 42.158 42.059 -0.047 0.000 0.942 144 L HN 0.668 nan 8.230 nan 0.000 0.452 145 A N -1.013 121.753 122.820 -0.090 0.000 2.612 145 A HA 0.616 4.938 4.320 0.002 0.000 0.293 145 A C -1.279 176.250 177.584 -0.092 0.000 1.075 145 A CA -0.512 51.482 52.037 -0.072 0.000 0.680 145 A CB 1.264 20.235 19.000 -0.047 0.000 1.279 145 A HN 0.240 nan 8.150 nan 0.000 0.411 146 C N -0.890 118.365 119.300 -0.075 0.000 3.306 146 C HA 1.041 5.502 4.460 0.002 0.000 0.335 146 C C 0.026 174.987 174.990 -0.048 0.000 1.382 146 C CA 0.024 58.992 59.018 -0.082 0.000 1.254 146 C CB 1.204 28.865 27.740 -0.132 0.000 1.555 146 C HN 2.503 nan 8.230 nan 0.000 0.463 147 G N 0.052 108.828 108.800 -0.039 0.000 2.698 147 G HA2 0.638 4.599 3.960 0.002 0.000 0.293 147 G HA3 0.638 4.599 3.960 0.002 0.000 0.293 147 G C -1.624 173.259 174.900 -0.029 0.000 1.437 147 G CA -0.516 44.570 45.100 -0.024 0.000 0.852 147 G HN 1.310 nan 8.290 nan 0.000 0.499 148 V N 1.346 121.242 119.914 -0.030 0.000 2.583 148 V HA 0.275 4.397 4.120 0.002 0.000 0.287 148 V C 0.582 176.642 176.094 -0.057 0.000 1.051 148 V CA -0.332 61.941 62.300 -0.044 0.000 1.010 148 V CB 1.265 33.066 31.823 -0.037 0.000 0.988 148 V HN 0.542 nan 8.190 nan 0.000 0.478 149 I N 4.520 125.025 120.570 -0.108 0.000 2.436 149 I HA 0.383 4.554 4.170 0.002 0.000 0.289 149 I C 0.982 177.012 176.117 -0.145 0.000 1.083 149 I CA 0.659 61.856 61.300 -0.172 0.000 1.372 149 I CB 0.493 38.270 38.000 -0.371 0.000 1.408 149 I HN 0.748 nan 8.210 nan 0.000 0.516 150 G N 6.674 115.418 108.800 -0.093 0.000 2.473 150 G HA2 0.636 4.597 3.960 0.002 0.000 0.321 150 G HA3 0.636 4.597 3.960 0.002 0.000 0.321 150 G C -0.409 174.460 174.900 -0.053 0.000 1.200 150 G CA -0.828 44.233 45.100 -0.065 0.000 0.963 150 G HN 0.467 nan 8.290 nan 0.000 0.483 151 I N 1.391 121.937 120.570 -0.041 0.000 2.587 151 I HA 0.275 4.447 4.170 0.002 0.000 0.284 151 I C 0.924 177.039 176.117 -0.004 0.000 1.134 151 I CA 0.195 61.482 61.300 -0.022 0.000 1.410 151 I CB 0.792 38.782 38.000 -0.018 0.000 1.392 151 I HN 0.495 nan 8.210 nan 0.000 0.545 152 A N 6.692 129.519 122.820 0.012 0.000 2.346 152 A HA 0.646 4.967 4.320 0.002 0.000 0.313 152 A C -0.410 177.191 177.584 0.029 0.000 1.140 152 A CA -0.667 51.382 52.037 0.020 0.000 0.826 152 A CB 1.402 20.417 19.000 0.024 0.000 1.332 152 A HN 0.747 nan 8.150 nan 0.000 0.457 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481