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 3fi5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRWCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.802 176.300 -0.830 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.881 0.000 0.988 1 M CB 0.000 31.650 32.600 -1.583 0.000 1.302 2 N N 3.165 121.566 118.700 -0.498 0.000 2.653 2 N HA 0.589 5.329 4.740 0.001 0.000 0.294 2 N C 0.349 175.710 175.510 -0.249 0.000 1.305 2 N CA -0.935 51.976 53.050 -0.232 0.000 0.827 2 N CB 0.457 38.928 38.487 -0.026 0.000 1.415 2 N HN 0.540 nan 8.380 nan 0.000 0.546 3 I N -0.605 119.858 120.570 -0.179 0.000 2.264 3 I HA -0.039 4.131 4.170 0.001 0.000 0.248 3 I C 1.126 177.032 176.117 -0.351 0.000 1.111 3 I CA 1.300 62.410 61.300 -0.317 0.000 1.382 3 I CB -0.554 37.135 38.000 -0.518 0.000 1.060 3 I HN 0.595 nan 8.210 nan 0.000 0.418 4 F N 0.970 120.842 119.950 -0.131 0.000 2.134 4 F HA -0.157 4.370 4.527 0.001 0.000 0.299 4 F C 2.503 178.332 175.800 0.048 0.000 1.097 4 F CA 1.759 59.767 58.000 0.013 0.000 1.264 4 F CB -0.769 38.229 39.000 -0.003 0.000 1.001 4 F HN 0.109 nan 8.300 nan 0.000 0.479 5 E N -0.099 120.139 120.200 0.065 0.000 2.106 5 E HA -0.238 4.112 4.350 0.001 0.000 0.192 5 E C 2.215 178.721 176.600 -0.157 0.000 0.984 5 E CA 1.175 57.535 56.400 -0.067 0.000 0.806 5 E CB -0.283 29.315 29.700 -0.171 0.000 0.750 5 E HN 0.436 nan 8.360 nan 0.000 0.458 6 M N 0.709 120.143 119.600 -0.277 0.000 2.086 6 M HA -0.175 4.306 4.480 0.001 0.000 0.261 6 M C 2.121 178.317 176.300 -0.173 0.000 1.067 6 M CA 1.488 56.565 55.300 -0.372 0.000 1.116 6 M CB 0.019 32.351 32.600 -0.446 0.000 1.348 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.263 120.877 121.223 -0.139 0.000 2.156 7 L HA -0.178 4.162 4.340 0.001 0.000 0.208 7 L C 2.618 179.383 176.870 -0.176 0.000 1.095 7 L CA 0.854 55.602 54.840 -0.153 0.000 0.770 7 L CB -0.555 41.359 42.059 -0.241 0.000 0.914 7 L HN 0.320 nan 8.230 nan 0.000 0.439 8 R N 0.969 121.370 120.500 -0.165 0.000 2.081 8 R HA -0.157 4.183 4.340 0.001 0.000 0.235 8 R C 1.974 178.192 176.300 -0.138 0.000 1.131 8 R CA 1.724 57.663 56.100 -0.268 0.000 0.960 8 R CB -0.653 29.530 30.300 -0.195 0.000 0.856 8 R HN 0.269 nan 8.270 nan 0.000 0.436 9 I N 0.558 121.094 120.570 -0.058 0.000 2.142 9 I HA -0.270 3.901 4.170 0.001 0.000 0.240 9 I C 1.571 177.710 176.117 0.037 0.000 1.078 9 I CA 1.781 63.091 61.300 0.016 0.000 1.343 9 I CB -0.369 37.704 38.000 0.121 0.000 1.046 9 I HN 0.200 nan 8.210 nan 0.000 0.405 10 D N 0.345 120.788 120.400 0.072 0.000 2.178 10 D HA -0.138 4.502 4.640 0.001 0.000 0.202 10 D C 2.064 178.393 176.300 0.048 0.000 0.974 10 D CA 1.094 55.146 54.000 0.087 0.000 0.841 10 D CB -0.080 40.803 40.800 0.138 0.000 0.953 10 D HN 0.397 nan 8.370 nan 0.000 0.478 11 E N -0.061 120.139 120.200 -0.001 0.000 2.389 11 E HA 0.215 4.566 4.350 0.001 0.000 0.199 11 E C 1.372 177.970 176.600 -0.004 0.000 0.978 11 E CA 0.456 56.874 56.400 0.030 0.000 0.912 11 E CB 0.829 30.550 29.700 0.035 0.000 0.907 11 E HN 0.177 nan 8.360 nan 0.000 0.494 12 G N 1.812 110.574 108.800 -0.063 0.000 2.752 12 G HA2 -0.237 3.723 3.960 0.001 0.000 0.234 12 G HA3 -0.237 3.723 3.960 0.001 0.000 0.234 12 G C -0.831 174.011 174.900 -0.097 0.000 1.367 12 G CA -0.042 45.011 45.100 -0.079 0.000 0.879 12 G HN 0.195 nan 8.290 nan 0.000 0.563 13 L N -0.043 121.125 121.223 -0.091 0.000 2.476 13 L HA 0.815 5.156 4.340 0.001 0.000 0.269 13 L C -0.445 176.382 176.870 -0.071 0.000 0.965 13 L CA -0.789 54.008 54.840 -0.073 0.000 0.845 13 L CB 1.764 43.773 42.059 -0.082 0.000 1.259 13 L HN 0.747 nan 8.230 nan 0.000 0.403 14 R N 5.918 126.400 120.500 -0.030 0.000 2.439 14 R HA 0.452 4.792 4.340 0.001 0.000 0.310 14 R C 0.114 176.454 176.300 0.067 0.000 0.955 14 R CA -0.567 55.510 56.100 -0.039 0.000 0.853 14 R CB 1.800 31.979 30.300 -0.203 0.000 1.171 14 R HN 0.803 nan 8.270 nan 0.000 0.449 15 L N 1.599 122.846 121.223 0.040 0.000 2.558 15 L HA 0.070 4.410 4.340 0.001 0.000 0.225 15 L C 0.564 177.478 176.870 0.074 0.000 1.128 15 L CA 0.863 55.734 54.840 0.052 0.000 0.868 15 L CB -0.055 42.018 42.059 0.024 0.000 1.006 15 L HN 0.345 nan 8.230 nan 0.000 0.454 16 K N 0.103 120.564 120.400 0.102 0.000 2.318 16 K HA 0.483 4.804 4.320 0.001 0.000 0.249 16 K C -0.451 176.273 176.600 0.207 0.000 0.942 16 K CA -0.941 55.414 56.287 0.115 0.000 0.808 16 K CB 2.233 34.781 32.500 0.080 0.000 1.189 16 K HN -0.181 nan 8.250 nan 0.000 0.428 17 I N 3.032 123.695 120.570 0.155 0.000 2.826 17 I HA -0.109 4.062 4.170 0.001 0.000 0.295 17 I C -0.300 175.987 176.117 0.284 0.000 1.213 17 I CA 0.492 61.891 61.300 0.165 0.000 1.436 17 I CB -0.406 37.617 38.000 0.039 0.000 1.348 17 I HN 0.682 nan 8.210 nan 0.000 0.570 18 Y N 4.076 124.473 120.300 0.162 0.000 2.655 18 Y HA 0.624 5.175 4.550 0.001 0.000 0.336 18 Y C -1.293 174.712 175.900 0.175 0.000 1.154 18 Y CA -1.581 56.611 58.100 0.153 0.000 1.055 18 Y CB 0.979 39.493 38.460 0.092 0.000 1.295 18 Y HN 0.255 nan 8.280 nan 0.000 0.465 19 K N 2.237 122.724 120.400 0.144 0.000 2.183 19 K HA 0.231 4.552 4.320 0.001 0.000 0.274 19 K C -0.966 175.659 176.600 0.042 0.000 1.009 19 K CA -0.833 55.426 56.287 -0.046 0.000 0.888 19 K CB 1.067 33.517 32.500 -0.082 0.000 1.078 19 K HN 0.795 nan 8.250 nan 0.000 0.459 20 D N 0.535 120.894 120.400 -0.069 0.000 2.414 20 D HA -0.075 4.565 4.640 0.001 0.000 0.259 20 D C 1.160 177.473 176.300 0.022 0.000 1.269 20 D CA -0.283 53.756 54.000 0.065 0.000 1.028 20 D CB 0.046 40.875 40.800 0.049 0.000 1.093 20 D HN 0.569 nan 8.370 nan 0.000 0.545 21 T N -3.231 111.348 114.554 0.042 0.000 2.881 21 T HA -0.156 4.194 4.350 0.001 0.000 0.270 21 T C 1.216 175.869 174.700 -0.077 0.000 1.068 21 T CA 1.117 63.217 62.100 -0.000 0.000 1.131 21 T CB -0.282 68.601 68.868 0.025 0.000 0.871 21 T HN 0.291 nan 8.240 nan 0.000 0.479 22 E N 0.986 121.107 120.200 -0.131 0.000 2.489 22 E HA 0.334 4.684 4.350 0.001 0.000 0.193 22 E C 1.575 177.812 176.600 -0.604 0.000 1.057 22 E CA 0.497 56.713 56.400 -0.307 0.000 0.866 22 E CB -0.368 29.185 29.700 -0.245 0.000 0.916 22 E HN 0.708 nan 8.360 nan 0.000 0.500 23 G N -0.125 108.420 108.800 -0.425 0.000 2.141 23 G HA2 -0.275 3.686 3.960 0.001 0.000 0.242 23 G HA3 -0.275 3.686 3.960 0.001 0.000 0.242 23 G C -0.428 174.187 174.900 -0.476 0.000 0.982 23 G CA -0.062 44.785 45.100 -0.421 0.000 0.662 23 G HN 0.151 nan 8.290 nan 0.000 0.527 24 Y N -0.180 120.005 120.300 -0.191 0.000 2.334 24 Y HA 0.627 5.177 4.550 0.001 0.000 0.328 24 Y C 0.762 176.514 175.900 -0.246 0.000 1.130 24 Y CA -2.016 55.945 58.100 -0.232 0.000 1.163 24 Y CB 0.478 38.862 38.460 -0.127 0.000 1.207 24 Y HN 0.163 nan 8.280 nan 0.000 0.471 25 Y N 1.608 121.948 120.300 0.068 0.000 2.721 25 Y HA 0.199 4.749 4.550 0.001 0.000 0.329 25 Y C 0.704 176.524 175.900 -0.133 0.000 1.211 25 Y CA 0.228 58.297 58.100 -0.053 0.000 1.512 25 Y CB -0.094 38.359 38.460 -0.012 0.000 1.249 25 Y HN 0.512 nan 8.280 nan 0.000 0.549 26 T N 4.487 118.947 114.554 -0.157 0.000 2.864 26 T HA 0.746 5.097 4.350 0.001 0.000 0.299 26 T C -1.079 173.460 174.700 -0.268 0.000 1.166 26 T CA -0.742 61.179 62.100 -0.298 0.000 1.007 26 T CB 2.137 70.662 68.868 -0.573 0.000 1.219 26 T HN 0.533 nan 8.240 nan 0.000 0.506 27 I N -0.671 119.916 120.570 0.030 0.000 3.149 27 I HA 0.538 4.709 4.170 0.001 0.000 0.310 27 I C 0.494 176.791 176.117 0.301 0.000 1.343 27 I CA 0.232 61.675 61.300 0.237 0.000 0.955 27 I CB 1.631 39.732 38.000 0.168 0.000 1.309 27 I HN 0.937 nan 8.210 nan 0.000 0.478 28 G N 3.787 112.742 108.800 0.258 0.000 2.550 28 G HA2 -0.273 3.688 3.960 0.001 0.000 0.277 28 G HA3 -0.273 3.688 3.960 0.001 0.000 0.277 28 G C -0.190 174.816 174.900 0.176 0.000 1.190 28 G CA 0.273 45.479 45.100 0.177 0.000 0.971 28 G HN 0.713 nan 8.290 nan 0.000 0.559 29 I N 2.708 123.363 120.570 0.142 0.000 2.318 29 I HA 0.456 4.627 4.170 0.001 0.000 0.285 29 I C 1.416 177.710 176.117 0.295 0.000 1.127 29 I CA 0.729 62.057 61.300 0.046 0.000 1.243 29 I CB 0.091 37.859 38.000 -0.385 0.000 1.498 29 I HN 1.784 nan 8.210 nan 0.000 0.535 30 G N 3.061 112.060 108.800 0.331 0.000 2.221 30 G HA2 -0.336 3.625 3.960 0.001 0.000 0.265 30 G HA3 -0.336 3.625 3.960 0.001 0.000 0.265 30 G C 0.060 175.142 174.900 0.304 0.000 1.041 30 G CA 0.027 45.353 45.100 0.376 0.000 0.807 30 G HN 0.759 nan 8.290 nan 0.000 0.502 31 H N -0.474 118.706 119.070 0.183 0.000 2.690 31 H HA 0.551 5.107 4.556 0.001 0.000 0.289 31 H C 0.567 175.914 175.328 0.031 0.000 1.089 31 H CA -0.953 55.150 56.048 0.092 0.000 1.299 31 H CB 0.557 30.387 29.762 0.114 0.000 1.405 31 H HN 0.338 nan 8.280 nan 0.000 0.463 32 L N 5.666 126.682 121.223 -0.344 0.000 2.462 32 L HA 0.052 4.393 4.340 0.001 0.000 0.272 32 L C -0.147 176.567 176.870 -0.260 0.000 1.166 32 L CA 0.543 55.238 54.840 -0.242 0.000 0.880 32 L CB 0.242 42.175 42.059 -0.210 0.000 1.142 32 L HN 0.872 nan 8.230 nan 0.000 0.473 33 L N 3.099 124.290 121.223 -0.054 0.000 2.221 33 L HA 0.252 4.593 4.340 0.001 0.000 0.202 33 L C 0.810 177.679 176.870 -0.002 0.000 1.074 33 L CA 0.709 55.563 54.840 0.024 0.000 0.795 33 L CB -0.007 42.103 42.059 0.085 0.000 0.960 33 L HN 0.805 nan 8.230 nan 0.000 0.458 34 T N -1.964 112.592 114.554 0.003 0.000 2.831 34 T HA 0.183 4.533 4.350 0.001 0.000 0.333 34 T C -0.579 174.072 174.700 -0.081 0.000 1.684 34 T CA -0.636 61.450 62.100 -0.023 0.000 1.049 34 T CB 1.455 70.352 68.868 0.047 0.000 1.518 34 T HN -0.037 nan 8.240 nan 0.000 0.491 35 K N 0.954 121.233 120.400 -0.200 0.000 2.374 35 K HA 0.233 4.554 4.320 0.001 0.000 0.196 35 K C 0.775 177.358 176.600 -0.028 0.000 1.023 35 K CA -0.133 55.944 56.287 -0.351 0.000 1.103 35 K CB 0.444 32.556 32.500 -0.645 0.000 0.848 35 K HN 0.434 nan 8.250 nan 0.000 0.528 36 S N 2.283 118.006 115.700 0.037 0.000 2.560 36 S HA 0.059 4.530 4.470 0.001 0.000 0.284 36 S C -1.462 173.244 174.600 0.177 0.000 1.327 36 S CA -1.276 56.982 58.200 0.096 0.000 1.055 36 S CB 0.658 63.915 63.200 0.094 0.000 0.868 36 S HN 0.079 nan 8.310 nan 0.000 0.506 37 P HA 0.044 nan 4.420 nan 0.000 0.241 37 P C 0.114 177.596 177.300 0.304 0.000 1.191 37 P CA 0.154 63.343 63.100 0.148 0.000 0.771 37 P CB -0.006 31.743 31.700 0.083 0.000 0.929 38 S N 0.528 116.383 115.700 0.259 0.000 2.439 38 S HA 0.163 4.634 4.470 0.001 0.000 0.282 38 S C 1.090 175.752 174.600 0.103 0.000 1.170 38 S CA -0.725 57.580 58.200 0.175 0.000 1.054 38 S CB 0.127 63.377 63.200 0.083 0.000 0.956 38 S HN -0.147 nan 8.310 nan 0.000 0.490 39 L N 5.990 127.195 121.223 -0.030 0.000 2.083 39 L HA -0.003 4.338 4.340 0.001 0.000 0.209 39 L C 1.725 178.439 176.870 -0.261 0.000 1.083 39 L CA 1.879 56.468 54.840 -0.418 0.000 0.752 39 L CB -0.947 40.951 42.059 -0.269 0.000 0.899 39 L HN 0.663 nan 8.230 nan 0.000 0.433 40 N N 0.050 118.684 118.700 -0.110 0.000 2.244 40 N HA -0.087 4.654 4.740 0.001 0.000 0.183 40 N C 1.833 177.308 175.510 -0.059 0.000 1.016 40 N CA 1.385 54.392 53.050 -0.072 0.000 0.866 40 N CB -0.439 38.028 38.487 -0.033 0.000 0.980 40 N HN 0.511 nan 8.380 nan 0.000 0.430 41 A N 0.674 123.471 122.820 -0.039 0.000 1.930 41 A HA 0.106 4.427 4.320 0.001 0.000 0.217 41 A C 2.307 179.875 177.584 -0.027 0.000 1.175 41 A CA 1.681 53.711 52.037 -0.012 0.000 0.627 41 A CB -0.772 18.244 19.000 0.026 0.000 0.815 41 A HN 0.290 nan 8.150 nan 0.000 0.443 42 A N -0.010 122.762 122.820 -0.081 0.000 1.898 42 A HA -0.144 4.176 4.320 0.001 0.000 0.216 42 A C 2.106 179.633 177.584 -0.095 0.000 1.181 42 A CA 1.727 53.703 52.037 -0.102 0.000 0.620 42 A CB -0.421 18.381 19.000 -0.330 0.000 0.819 42 A HN 0.515 nan 8.150 nan 0.000 0.442 43 K N -0.382 119.942 120.400 -0.127 0.000 2.097 43 K HA -0.107 4.213 4.320 0.001 0.000 0.206 43 K C 2.417 178.993 176.600 -0.040 0.000 1.049 43 K CA 1.282 57.521 56.287 -0.079 0.000 0.933 43 K CB -0.219 32.231 32.500 -0.083 0.000 0.717 43 K HN 0.451 nan 8.250 nan 0.000 0.442 44 S N 1.352 117.031 115.700 -0.035 0.000 2.356 44 S HA -0.216 4.254 4.470 0.001 0.000 0.223 44 S C 2.038 176.635 174.600 -0.005 0.000 1.032 44 S CA 1.875 60.066 58.200 -0.016 0.000 1.005 44 S CB -0.145 63.047 63.200 -0.013 0.000 0.867 44 S HN 0.361 nan 8.310 nan 0.000 0.449 45 E N 0.931 121.131 120.200 0.001 0.000 2.051 45 E HA -0.134 4.217 4.350 0.001 0.000 0.192 45 E C 1.957 178.574 176.600 0.027 0.000 0.991 45 E CA 1.448 57.860 56.400 0.020 0.000 0.799 45 E CB -0.818 28.901 29.700 0.031 0.000 0.748 45 E HN 0.453 nan 8.360 nan 0.000 0.449 46 L N 1.034 122.269 121.223 0.021 0.000 2.012 46 L HA -0.167 4.173 4.340 0.001 0.000 0.210 46 L C 1.499 178.372 176.870 0.006 0.000 1.073 46 L CA 2.375 57.227 54.840 0.020 0.000 0.748 46 L CB -0.784 41.282 42.059 0.011 0.000 0.891 46 L HN 0.110 nan 8.230 nan 0.000 0.431 47 D N -0.532 119.868 120.400 -0.001 0.000 2.144 47 D HA -0.188 4.452 4.640 0.001 0.000 0.199 47 D C 2.119 178.418 176.300 -0.001 0.000 0.984 47 D CA 0.947 54.945 54.000 -0.004 0.000 0.834 47 D CB -0.168 40.627 40.800 -0.007 0.000 0.955 47 D HN 0.342 nan 8.370 nan 0.000 0.465 48 K N 0.872 121.274 120.400 0.003 0.000 2.057 48 K HA -0.057 4.263 4.320 0.001 0.000 0.207 48 K C 1.886 178.489 176.600 0.005 0.000 1.049 48 K CA 1.185 57.475 56.287 0.005 0.000 0.931 48 K CB -0.071 32.434 32.500 0.009 0.000 0.714 48 K HN 0.048 nan 8.250 nan 0.000 0.440 49 A N 1.103 123.927 122.820 0.007 0.000 1.969 49 A HA -0.066 4.254 4.320 0.001 0.000 0.218 49 A C 1.967 179.540 177.584 -0.019 0.000 1.169 49 A CA 1.016 53.051 52.037 -0.003 0.000 0.635 49 A CB -0.157 18.840 19.000 -0.005 0.000 0.810 49 A HN 0.276 nan 8.150 nan 0.000 0.445 50 I N -2.081 118.480 120.570 -0.014 0.000 3.081 50 I HA 0.154 4.325 4.170 0.001 0.000 0.274 50 I C 1.820 177.932 176.117 -0.009 0.000 1.178 50 I CA 1.439 62.730 61.300 -0.015 0.000 1.460 50 I CB -1.222 36.771 38.000 -0.012 0.000 1.137 50 I HN 0.502 nan 8.210 nan 0.000 0.443 51 G N 1.767 110.563 108.800 -0.006 0.000 2.141 51 G HA2 -0.248 3.713 3.960 0.001 0.000 0.231 51 G HA3 -0.248 3.713 3.960 0.001 0.000 0.231 51 G C 0.285 175.182 174.900 -0.004 0.000 0.984 51 G CA 0.280 45.377 45.100 -0.005 0.000 0.660 51 G HN 0.410 nan 8.290 nan 0.000 0.525 52 R N -0.505 119.993 120.500 -0.005 0.000 2.710 52 R HA 0.485 4.825 4.340 0.001 0.000 0.270 52 R C -0.422 175.875 176.300 -0.005 0.000 1.021 52 R CA -0.486 55.612 56.100 -0.004 0.000 0.889 52 R CB 0.572 30.869 30.300 -0.004 0.000 1.243 52 R HN 0.203 nan 8.270 nan 0.000 0.464 53 N N 1.781 120.478 118.700 -0.005 0.000 2.400 53 N HA 0.049 4.790 4.740 0.001 0.000 0.267 53 N C -0.138 175.368 175.510 -0.006 0.000 1.208 53 N CA -0.303 52.743 53.050 -0.006 0.000 0.951 53 N CB 0.370 38.853 38.487 -0.006 0.000 1.227 53 N HN 0.516 nan 8.380 nan 0.000 0.488 54 C N 2.451 121.747 119.300 -0.007 0.000 2.673 54 C HA 0.148 4.609 4.460 0.001 0.000 0.264 54 C C 0.831 175.818 174.990 -0.005 0.000 1.304 54 C CA -0.359 58.657 59.018 -0.004 0.000 1.727 54 C CB -1.780 25.959 27.740 -0.002 0.000 1.932 54 C HN 0.914 nan 8.230 nan 0.000 0.563 55 N N 0.435 119.129 118.700 -0.011 0.000 2.710 55 N HA -0.168 4.573 4.740 0.001 0.000 0.249 55 N C 0.849 176.351 175.510 -0.013 0.000 1.059 55 N CA 0.663 53.705 53.050 -0.013 0.000 0.720 55 N CB -1.291 37.192 38.487 -0.008 0.000 0.983 55 N HN 0.781 nan 8.380 nan 0.000 0.544 56 G N -2.664 106.127 108.800 -0.016 0.000 2.148 56 G HA2 -0.260 3.701 3.960 0.001 0.000 0.254 56 G HA3 -0.260 3.701 3.960 0.001 0.000 0.254 56 G C -0.076 174.833 174.900 0.016 0.000 0.981 56 G CA 0.309 45.402 45.100 -0.011 0.000 0.670 56 G HN 0.535 nan 8.290 nan 0.000 0.528 57 V N 1.583 121.506 119.914 0.015 0.000 2.638 57 V HA 0.777 4.897 4.120 0.001 0.000 0.306 57 V C 0.431 176.536 176.094 0.020 0.000 1.052 57 V CA -0.467 61.847 62.300 0.024 0.000 0.885 57 V CB 1.914 33.748 31.823 0.018 0.000 0.999 57 V HN 0.715 nan 8.190 nan 0.000 0.424 58 I N 0.822 121.407 120.570 0.026 0.000 3.108 58 I HA 0.892 5.062 4.170 0.001 0.000 0.312 58 I C 0.286 176.413 176.117 0.016 0.000 1.095 58 I CA -0.665 60.647 61.300 0.019 0.000 1.000 58 I CB 2.501 40.514 38.000 0.021 0.000 1.229 58 I HN 0.652 nan 8.210 nan 0.000 0.454 59 T N -1.254 113.307 114.554 0.011 0.000 2.902 59 T HA 0.277 4.628 4.350 0.001 0.000 0.280 59 T C 0.810 175.516 174.700 0.010 0.000 0.992 59 T CA -0.521 61.584 62.100 0.007 0.000 1.015 59 T CB 1.787 70.657 68.868 0.003 0.000 1.044 59 T HN 0.905 nan 8.240 nan 0.000 0.520 60 K N 0.237 120.640 120.400 0.005 0.000 2.074 60 K HA -0.202 4.118 4.320 0.001 0.000 0.209 60 K C 1.443 178.050 176.600 0.012 0.000 1.048 60 K CA 2.010 58.300 56.287 0.004 0.000 0.926 60 K CB -0.332 32.165 32.500 -0.005 0.000 0.713 60 K HN 0.618 nan 8.250 nan 0.000 0.444 61 D N 0.588 120.993 120.400 0.008 0.000 2.178 61 D HA -0.131 4.510 4.640 0.001 0.000 0.201 61 D C 1.711 178.021 176.300 0.017 0.000 0.980 61 D CA 1.132 55.138 54.000 0.010 0.000 0.842 61 D CB 0.021 40.822 40.800 0.000 0.000 0.948 61 D HN 0.415 nan 8.370 nan 0.000 0.472 62 E N 0.573 120.781 120.200 0.013 0.000 2.072 62 E HA -0.060 4.290 4.350 0.001 0.000 0.190 62 E C 2.133 178.745 176.600 0.020 0.000 0.982 62 E CA 0.793 57.199 56.400 0.010 0.000 0.803 62 E CB 0.011 29.713 29.700 0.003 0.000 0.755 62 E HN 0.155 nan 8.360 nan 0.000 0.453 63 A N 1.505 124.345 122.820 0.033 0.000 1.908 63 A HA -0.258 4.063 4.320 0.001 0.000 0.218 63 A C 1.922 179.574 177.584 0.114 0.000 1.181 63 A CA 1.559 53.630 52.037 0.057 0.000 0.627 63 A CB -0.421 18.605 19.000 0.045 0.000 0.818 63 A HN 0.164 nan 8.150 nan 0.000 0.445 64 E N -0.626 119.640 120.200 0.110 0.000 2.150 64 E HA -0.186 4.165 4.350 0.001 0.000 0.193 64 E C 2.064 178.767 176.600 0.172 0.000 0.985 64 E CA 1.199 57.714 56.400 0.192 0.000 0.814 64 E CB -0.106 29.666 29.700 0.120 0.000 0.752 64 E HN 0.702 nan 8.360 nan 0.000 0.466 65 K N 1.241 121.691 120.400 0.084 0.000 2.026 65 K HA -0.163 4.157 4.320 0.001 0.000 0.208 65 K C 2.112 178.744 176.600 0.055 0.000 1.048 65 K CA 1.044 57.359 56.287 0.047 0.000 0.929 65 K CB -0.077 32.430 32.500 0.012 0.000 0.713 65 K HN 0.064 nan 8.250 nan 0.000 0.439 66 L N 0.212 121.456 121.223 0.034 0.000 2.046 66 L HA -0.170 4.170 4.340 0.001 0.000 0.208 66 L C 2.534 179.509 176.870 0.174 0.000 1.077 66 L CA 1.139 55.965 54.840 -0.023 0.000 0.747 66 L CB -0.575 41.341 42.059 -0.238 0.000 0.896 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.592 121.613 119.950 0.118 0.000 2.102 67 F HA -0.200 4.328 4.527 0.000 0.000 0.298 67 F C 2.378 178.348 175.800 0.284 0.000 1.105 67 F CA 1.567 59.719 58.000 0.252 0.000 1.239 67 F CB -0.465 38.660 39.000 0.207 0.000 0.991 67 F HN 0.101 nan 8.300 nan 0.000 0.474 68 N N 0.430 119.179 118.700 0.082 0.000 2.244 68 N HA -0.152 4.588 4.740 0.001 0.000 0.183 68 N C 1.797 177.332 175.510 0.042 0.000 1.016 68 N CA 1.339 54.396 53.050 0.011 0.000 0.866 68 N CB -0.483 37.998 38.487 -0.011 0.000 0.980 68 N HN 0.536 nan 8.380 nan 0.000 0.430 69 Q N 0.295 120.129 119.800 0.055 0.000 2.119 69 Q HA -0.077 4.263 4.340 0.001 0.000 0.201 69 Q C 0.963 176.995 176.000 0.053 0.000 0.972 69 Q CA 0.976 56.807 55.803 0.047 0.000 0.847 69 Q CB 0.041 28.802 28.738 0.038 0.000 0.903 69 Q HN 0.304 nan 8.270 nan 0.000 0.433 70 D N 0.031 120.492 120.400 0.100 0.000 2.117 70 D HA -0.113 4.527 4.640 0.001 0.000 0.198 70 D C 1.966 178.319 176.300 0.088 0.000 0.982 70 D CA 0.862 54.907 54.000 0.074 0.000 0.828 70 D CB -0.084 40.786 40.800 0.116 0.000 0.967 70 D HN 0.036 nan 8.370 nan 0.000 0.464 71 V N 1.392 121.359 119.914 0.090 0.000 2.358 71 V HA -0.200 3.920 4.120 0.001 0.000 0.246 71 V C 2.236 178.281 176.094 -0.082 0.000 1.047 71 V CA 1.678 63.941 62.300 -0.060 0.000 1.035 71 V CB -0.422 31.096 31.823 -0.508 0.000 0.658 71 V HN 0.217 nan 8.190 nan 0.000 0.452 72 D N 0.629 121.013 120.400 -0.028 0.000 2.116 72 D HA -0.232 4.408 4.640 0.001 0.000 0.193 72 D C 2.148 178.440 176.300 -0.014 0.000 0.998 72 D CA 1.984 55.979 54.000 -0.009 0.000 0.836 72 D CB 0.128 40.940 40.800 0.020 0.000 0.951 72 D HN 0.401 nan 8.370 nan 0.000 0.449 73 A N 0.959 123.774 122.820 -0.008 0.000 1.902 73 A HA -0.023 4.297 4.320 0.001 0.000 0.217 73 A C 2.467 180.039 177.584 -0.020 0.000 1.181 73 A CA 2.481 54.509 52.037 -0.015 0.000 0.623 73 A CB -0.826 18.160 19.000 -0.024 0.000 0.818 73 A HN 0.373 nan 8.150 nan 0.000 0.443 74 A N -0.616 122.191 122.820 -0.022 0.000 1.902 74 A HA 0.018 4.338 4.320 0.001 0.000 0.217 74 A C 2.235 179.809 177.584 -0.017 0.000 1.181 74 A CA 1.746 53.776 52.037 -0.011 0.000 0.623 74 A CB -0.919 18.104 19.000 0.039 0.000 0.818 74 A HN 0.379 nan 8.150 nan 0.000 0.443 75 V N 0.280 120.161 119.914 -0.057 0.000 2.295 75 V HA -0.270 3.850 4.120 0.001 0.000 0.246 75 V C 2.637 178.755 176.094 0.040 0.000 1.049 75 V CA 2.236 64.514 62.300 -0.036 0.000 1.024 75 V CB -0.824 30.932 31.823 -0.110 0.000 0.648 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 R N 0.139 120.647 120.500 0.013 0.000 2.115 76 R HA -0.074 4.267 4.340 0.001 0.000 0.230 76 R C 2.449 178.751 176.300 0.004 0.000 1.111 76 R CA 1.280 57.386 56.100 0.010 0.000 0.976 76 R CB -0.762 29.541 30.300 0.006 0.000 0.870 76 R HN 0.596 nan 8.270 nan 0.000 0.445 77 G N 1.530 110.334 108.800 0.007 0.000 2.418 77 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 77 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 77 G C 1.468 176.379 174.900 0.018 0.000 1.158 77 G CA 0.480 45.585 45.100 0.008 0.000 0.771 77 G HN 0.150 nan 8.290 nan 0.000 0.545 78 I N 0.409 121.004 120.570 0.042 0.000 2.226 78 I HA -0.132 4.039 4.170 0.001 0.000 0.245 78 I C 2.598 178.700 176.117 -0.025 0.000 1.100 78 I CA 0.795 62.132 61.300 0.062 0.000 1.374 78 I CB -0.127 37.990 38.000 0.195 0.000 1.057 78 I HN 0.124 nan 8.210 nan 0.000 0.413 79 L N 0.012 121.188 121.223 -0.079 0.000 2.217 79 L HA -0.117 4.224 4.340 0.001 0.000 0.211 79 L C 2.670 179.491 176.870 -0.081 0.000 1.107 79 L CA 0.839 55.574 54.840 -0.174 0.000 0.783 79 L CB -0.575 41.373 42.059 -0.184 0.000 0.919 79 L HN 0.249 nan 8.230 nan 0.000 0.442 80 R N 0.636 121.114 120.500 -0.038 0.000 2.100 80 R HA -0.040 4.300 4.340 0.001 0.000 0.220 80 R C 0.921 177.216 176.300 -0.008 0.000 1.091 80 R CA 0.323 56.412 56.100 -0.018 0.000 0.986 80 R CB -0.009 30.286 30.300 -0.009 0.000 0.888 80 R HN 0.254 nan 8.270 nan 0.000 0.444 81 N N 0.995 119.694 118.700 -0.002 0.000 2.452 81 N HA -0.006 4.734 4.740 0.001 0.000 0.266 81 N C 0.335 175.853 175.510 0.014 0.000 1.175 81 N CA 0.512 53.568 53.050 0.010 0.000 0.945 81 N CB 1.684 40.183 38.487 0.020 0.000 1.063 81 N HN 0.280 nan 8.380 nan 0.000 0.472 82 A N 4.523 127.351 122.820 0.013 0.000 2.125 82 A HA -0.113 4.207 4.320 0.001 0.000 0.219 82 A C 1.858 179.455 177.584 0.022 0.000 1.156 82 A CA 1.261 53.307 52.037 0.015 0.000 0.671 82 A CB 0.010 19.017 19.000 0.011 0.000 0.794 82 A HN 0.780 nan 8.150 nan 0.000 0.459 83 K N -0.961 119.455 120.400 0.027 0.000 2.284 83 K HA 0.284 4.605 4.320 0.001 0.000 0.198 83 K C 1.421 178.048 176.600 0.045 0.000 1.048 83 K CA 0.431 56.738 56.287 0.033 0.000 0.987 83 K CB 0.037 32.558 32.500 0.036 0.000 0.800 83 K HN 0.423 nan 8.250 nan 0.000 0.486 84 L N 0.531 121.785 121.223 0.050 0.000 2.357 84 L HA 0.065 4.405 4.340 0.001 0.000 0.211 84 L C 2.390 179.313 176.870 0.089 0.000 1.075 84 L CA 0.444 55.328 54.840 0.073 0.000 0.830 84 L CB -0.147 41.958 42.059 0.076 0.000 0.996 84 L HN 0.053 nan 8.230 nan 0.000 0.467 85 K N 1.035 121.470 120.400 0.059 0.000 2.032 85 K HA -0.174 4.146 4.320 0.001 0.000 0.209 85 K C -0.545 176.137 176.600 0.137 0.000 1.048 85 K CA 1.626 57.958 56.287 0.075 0.000 0.927 85 K CB -0.714 31.802 32.500 0.027 0.000 0.712 85 K HN 0.131 nan 8.250 nan 0.000 0.441 86 P HA -0.137 nan 4.420 nan 0.000 0.218 86 P C 1.329 178.658 177.300 0.048 0.000 1.148 86 P CA 0.974 64.105 63.100 0.051 0.000 0.822 86 P CB 0.078 31.794 31.700 0.026 0.000 0.784 87 V N -0.890 119.068 119.914 0.073 0.000 2.307 87 V HA -0.272 3.848 4.120 0.001 0.000 0.245 87 V C 2.379 178.532 176.094 0.099 0.000 1.045 87 V CA 1.874 64.222 62.300 0.081 0.000 1.024 87 V CB -1.658 30.220 31.823 0.092 0.000 0.651 87 V HN 0.072 nan 8.190 nan 0.000 0.449 88 Y N 1.778 122.050 120.300 -0.046 0.000 2.181 88 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 88 Y C 2.148 177.910 175.900 -0.229 0.000 1.179 88 Y CA 2.145 60.117 58.100 -0.215 0.000 1.179 88 Y CB -0.470 37.779 38.460 -0.351 0.000 0.973 88 Y HN 0.295 nan 8.280 nan 0.000 0.519 89 D N -0.518 119.713 120.400 -0.281 0.000 2.310 89 D HA -0.103 4.538 4.640 0.001 0.000 0.212 89 D C 1.778 177.941 176.300 -0.228 0.000 0.965 89 D CA 1.282 55.067 54.000 -0.359 0.000 0.879 89 D CB 0.021 40.741 40.800 -0.133 0.000 0.921 89 D HN 0.380 nan 8.370 nan 0.000 0.510 90 S N -0.621 115.015 115.700 -0.107 0.000 2.524 90 S HA 0.188 4.659 4.470 0.001 0.000 0.215 90 S C 0.795 175.480 174.600 0.141 0.000 0.986 90 S CA -0.251 57.961 58.200 0.019 0.000 0.911 90 S CB 0.823 64.053 63.200 0.050 0.000 0.805 90 S HN 0.142 nan 8.310 nan 0.000 0.501 91 L N 3.191 124.425 121.223 0.018 0.000 2.289 91 L HA 0.394 4.735 4.340 0.001 0.000 0.285 91 L C 0.121 176.959 176.870 -0.054 0.000 1.049 91 L CA -0.970 53.905 54.840 0.058 0.000 0.804 91 L CB 0.900 43.035 42.059 0.127 0.000 1.195 91 L HN 0.175 nan 8.230 nan 0.000 0.428 92 D N 2.243 122.619 120.400 -0.039 0.000 2.380 92 D HA 0.169 4.809 4.640 0.001 0.000 0.254 92 D C 1.113 177.425 176.300 0.021 0.000 1.288 92 D CA -0.030 53.945 54.000 -0.041 0.000 1.008 92 D CB 0.726 41.487 40.800 -0.064 0.000 1.099 92 D HN 0.486 nan 8.370 nan 0.000 0.537 93 A N -0.533 122.314 122.820 0.045 0.000 1.940 93 A HA -0.099 4.222 4.320 0.001 0.000 0.219 93 A C 2.214 179.850 177.584 0.087 0.000 1.176 93 A CA 1.773 53.892 52.037 0.136 0.000 0.631 93 A CB -0.954 18.123 19.000 0.128 0.000 0.814 93 A HN 0.375 nan 8.150 nan 0.000 0.446 94 V N -0.365 119.498 119.914 -0.084 0.000 2.346 94 V HA -0.164 3.956 4.120 0.001 0.000 0.244 94 V C 2.531 178.397 176.094 -0.380 0.000 1.037 94 V CA 1.835 63.925 62.300 -0.350 0.000 1.029 94 V CB -0.764 30.690 31.823 -0.614 0.000 0.663 94 V HN 0.499 nan 8.190 nan 0.000 0.454 95 R N -1.168 119.166 120.500 -0.278 0.000 2.120 95 R HA -0.215 4.126 4.340 0.001 0.000 0.234 95 R C 2.120 178.426 176.300 0.009 0.000 1.123 95 R CA 1.779 57.745 56.100 -0.222 0.000 0.975 95 R CB -0.414 29.737 30.300 -0.248 0.000 0.866 95 R HN 0.612 nan 8.270 nan 0.000 0.446 96 W N 1.255 122.502 121.300 -0.088 0.000 2.338 96 W HA -0.215 4.445 4.660 0.000 0.000 0.304 96 W C 1.859 178.353 176.519 -0.041 0.000 1.212 96 W CA 0.311 57.668 57.345 0.019 0.000 1.264 96 W CB -0.768 28.742 29.460 0.084 0.000 1.142 96 W HN 0.033 nan 8.180 nan 0.000 0.512 97 C N 0.458 119.716 119.300 -0.071 0.000 2.413 97 C HA -0.150 4.310 4.460 0.001 0.000 0.277 97 C C 3.063 177.903 174.990 -0.249 0.000 1.265 97 C CA 1.735 60.632 59.018 -0.201 0.000 1.752 97 C CB -1.710 26.023 27.740 -0.011 0.000 1.998 97 C HN 0.434 nan 8.230 nan 0.000 0.489 98 A N -0.067 122.517 122.820 -0.393 0.000 1.902 98 A HA -0.144 4.176 4.320 0.001 0.000 0.217 98 A C 2.041 179.389 177.584 -0.394 0.000 1.181 98 A CA 1.682 53.322 52.037 -0.661 0.000 0.623 98 A CB -0.590 17.431 19.000 -1.631 0.000 0.818 98 A HN 0.495 nan 8.150 nan 0.000 0.443 99 L N -0.064 121.125 121.223 -0.056 0.000 2.056 99 L HA -0.049 4.292 4.340 0.001 0.000 0.207 99 L C 2.231 179.140 176.870 0.065 0.000 1.078 99 L CA 1.580 56.564 54.840 0.241 0.000 0.749 99 L CB -0.408 41.927 42.059 0.460 0.000 0.901 99 L HN 0.438 nan 8.230 nan 0.000 0.433 100 I N -0.320 120.211 120.570 -0.065 0.000 2.208 100 I HA -0.317 3.853 4.170 0.001 0.000 0.245 100 I C 2.380 178.458 176.117 -0.066 0.000 1.097 100 I CA 1.368 62.579 61.300 -0.148 0.000 1.363 100 I CB -0.657 37.097 38.000 -0.411 0.000 1.051 100 I HN 0.438 nan 8.210 nan 0.000 0.413 101 N N 1.417 120.063 118.700 -0.090 0.000 2.069 101 N HA -0.208 4.533 4.740 0.001 0.000 0.191 101 N C 1.963 177.512 175.510 0.064 0.000 1.031 101 N CA 1.851 54.889 53.050 -0.020 0.000 0.852 101 N CB -0.119 38.350 38.487 -0.030 0.000 1.018 101 N HN 0.291 nan 8.380 nan 0.000 0.423 102 M N -0.019 119.572 119.600 -0.016 0.000 2.117 102 M HA -0.135 4.345 4.480 0.001 0.000 0.262 102 M C 2.212 178.473 176.300 -0.065 0.000 1.065 102 M CA 1.134 56.350 55.300 -0.140 0.000 1.114 102 M CB -0.162 32.229 32.600 -0.349 0.000 1.361 102 M HN -0.041 nan 8.290 nan 0.000 0.408 103 V N -0.303 119.606 119.914 -0.007 0.000 2.427 103 V HA -0.255 3.866 4.120 0.001 0.000 0.248 103 V C 2.063 178.196 176.094 0.065 0.000 1.051 103 V CA 1.688 63.998 62.300 0.017 0.000 1.048 103 V CB -0.774 31.065 31.823 0.026 0.000 0.666 103 V HN 0.376 nan 8.190 nan 0.000 0.456 104 F N 0.683 120.614 119.950 -0.031 0.000 2.134 104 F HA -0.253 4.274 4.527 0.001 0.000 0.299 104 F C 2.626 178.451 175.800 0.042 0.000 1.097 104 F CA 2.359 60.362 58.000 0.005 0.000 1.264 104 F CB -0.069 38.939 39.000 0.013 0.000 1.001 104 F HN 0.124 nan 8.300 nan 0.000 0.479 105 Q N 0.222 120.222 119.800 0.333 0.000 2.046 105 Q HA -0.189 4.152 4.340 0.001 0.000 0.200 105 Q C 1.809 177.889 176.000 0.133 0.000 0.975 105 Q CA 2.085 58.051 55.803 0.272 0.000 0.836 105 Q CB -0.075 28.842 28.738 0.299 0.000 0.896 105 Q HN 0.620 nan 8.270 nan 0.000 0.428 106 M N -2.672 116.970 119.600 0.070 0.000 2.300 106 M HA 0.433 4.913 4.480 0.001 0.000 0.313 106 M C 0.252 176.568 176.300 0.027 0.000 0.988 106 M CA 0.383 55.719 55.300 0.060 0.000 1.012 106 M CB 1.657 34.312 32.600 0.091 0.000 1.586 106 M HN 0.124 nan 8.290 nan 0.000 0.562 107 G N 2.197 110.996 108.800 -0.002 0.000 2.690 107 G HA2 -0.208 3.753 3.960 0.001 0.000 0.686 107 G HA3 -0.208 3.753 3.960 0.001 0.000 0.686 107 G C -0.068 174.835 174.900 0.005 0.000 1.277 107 G CA 0.075 45.166 45.100 -0.015 0.000 0.799 107 G HN 0.600 nan 8.290 nan 0.000 0.613 108 E N -0.401 119.799 120.200 0.001 0.000 2.070 108 E HA -0.186 4.165 4.350 0.001 0.000 0.197 108 E C 2.426 179.045 176.600 0.031 0.000 1.004 108 E CA 2.324 58.733 56.400 0.016 0.000 0.805 108 E CB -0.275 29.431 29.700 0.009 0.000 0.744 108 E HN 0.627 nan 8.360 nan 0.000 0.451 109 T N -0.097 114.472 114.554 0.025 0.000 2.746 109 T HA -0.115 4.236 4.350 0.001 0.000 0.267 109 T C 1.721 176.455 174.700 0.058 0.000 1.039 109 T CA 1.248 63.368 62.100 0.032 0.000 1.142 109 T CB -0.655 68.224 68.868 0.018 0.000 0.866 109 T HN 0.442 nan 8.240 nan 0.000 0.444 110 G N 0.975 109.817 108.800 0.069 0.000 2.418 110 G HA2 -0.164 3.797 3.960 0.001 0.000 0.217 110 G HA3 -0.164 3.797 3.960 0.001 0.000 0.217 110 G C 1.694 176.740 174.900 0.243 0.000 1.158 110 G CA 0.875 46.046 45.100 0.119 0.000 0.771 110 G HN 0.446 nan 8.290 nan 0.000 0.545 111 V N 1.514 121.532 119.914 0.174 0.000 2.427 111 V HA -0.053 4.067 4.120 0.001 0.000 0.248 111 V C 3.265 179.491 176.094 0.221 0.000 1.051 111 V CA 1.715 64.110 62.300 0.158 0.000 1.048 111 V CB -0.736 31.061 31.823 -0.044 0.000 0.666 111 V HN 0.451 nan 8.190 nan 0.000 0.456 112 A N 0.611 123.512 122.820 0.135 0.000 2.125 112 A HA -0.051 4.269 4.320 0.001 0.000 0.219 112 A C 2.216 179.873 177.584 0.121 0.000 1.156 112 A CA 1.570 53.670 52.037 0.106 0.000 0.671 112 A CB -0.801 18.238 19.000 0.064 0.000 0.794 112 A HN 0.558 nan 8.150 nan 0.000 0.459 113 G N -1.971 106.918 108.800 0.149 0.000 2.813 113 G HA2 0.168 4.129 3.960 0.001 0.000 0.209 113 G HA3 0.168 4.129 3.960 0.001 0.000 0.209 113 G C 0.271 175.189 174.900 0.031 0.000 1.150 113 G CA -0.166 44.969 45.100 0.058 0.000 0.785 113 G HN 0.369 nan 8.290 nan 0.000 0.535 114 F N 2.406 122.350 119.950 -0.010 0.000 2.666 114 F HA 0.213 4.740 4.527 0.000 0.000 0.362 114 F C 1.948 177.742 175.800 -0.010 0.000 1.190 114 F CA -0.193 57.803 58.000 -0.007 0.000 1.328 114 F CB -0.269 38.716 39.000 -0.025 0.000 1.682 114 F HN -0.075 nan 8.300 nan 0.000 0.623 115 T N -0.577 114.032 114.554 0.092 0.000 2.665 115 T HA -0.239 4.112 4.350 0.001 0.000 0.268 115 T C 2.009 176.740 174.700 0.052 0.000 1.035 115 T CA 1.717 63.852 62.100 0.057 0.000 1.151 115 T CB -0.042 68.839 68.868 0.021 0.000 0.862 115 T HN 0.364 nan 8.240 nan 0.000 0.438 116 N N 0.655 119.387 118.700 0.053 0.000 2.207 116 N HA 0.054 4.795 4.740 0.001 0.000 0.182 116 N C 2.252 177.785 175.510 0.039 0.000 1.020 116 N CA 0.845 53.916 53.050 0.035 0.000 0.858 116 N CB -0.445 38.059 38.487 0.028 0.000 0.991 116 N HN 0.254 nan 8.380 nan 0.000 0.427 117 S N 1.458 117.210 115.700 0.086 0.000 2.382 117 S HA 0.039 4.510 4.470 0.001 0.000 0.228 117 S C 2.142 176.731 174.600 -0.018 0.000 1.027 117 S CA 0.570 58.802 58.200 0.053 0.000 0.991 117 S CB -0.221 63.057 63.200 0.131 0.000 0.823 117 S HN 0.229 nan 8.310 nan 0.000 0.469 118 L N 1.036 122.270 121.223 0.019 0.000 2.046 118 L HA -0.114 4.226 4.340 0.001 0.000 0.208 118 L C 2.758 179.613 176.870 -0.026 0.000 1.077 118 L CA 1.341 56.173 54.840 -0.013 0.000 0.747 118 L CB -0.444 41.634 42.059 0.032 0.000 0.896 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.257 120.747 120.500 -0.017 0.000 2.081 119 R HA -0.171 4.169 4.340 0.001 0.000 0.235 119 R C 2.338 178.595 176.300 -0.071 0.000 1.131 119 R CA 1.514 57.593 56.100 -0.035 0.000 0.960 119 R CB -0.148 30.137 30.300 -0.026 0.000 0.856 119 R HN 0.276 nan 8.270 nan 0.000 0.436 120 M N 0.449 120.006 119.600 -0.072 0.000 2.117 120 M HA -0.190 4.291 4.480 0.001 0.000 0.262 120 M C 2.255 178.452 176.300 -0.173 0.000 1.065 120 M CA 1.636 56.870 55.300 -0.111 0.000 1.114 120 M CB -0.243 32.313 32.600 -0.074 0.000 1.361 120 M HN 0.185 nan 8.290 nan 0.000 0.408 121 L N -0.379 120.769 121.223 -0.124 0.000 2.017 121 L HA -0.233 4.108 4.340 0.001 0.000 0.208 121 L C 2.826 179.633 176.870 -0.105 0.000 1.073 121 L CA 1.248 56.046 54.840 -0.069 0.000 0.745 121 L CB -0.842 41.179 42.059 -0.064 0.000 0.894 121 L HN 0.414 nan 8.230 nan 0.000 0.432 122 Q N 0.521 120.274 119.800 -0.080 0.000 2.170 122 Q HA -0.234 4.106 4.340 0.001 0.000 0.203 122 Q C 1.798 177.714 176.000 -0.141 0.000 0.976 122 Q CA 1.607 57.370 55.803 -0.067 0.000 0.858 122 Q CB 0.013 28.728 28.738 -0.039 0.000 0.907 122 Q HN 0.601 nan 8.270 nan 0.000 0.433 123 Q N -0.050 119.631 119.800 -0.199 0.000 2.365 123 Q HA 0.050 4.391 4.340 0.001 0.000 0.203 123 Q C -0.324 175.431 176.000 -0.408 0.000 0.929 123 Q CA -0.026 55.637 55.803 -0.234 0.000 0.948 123 Q CB 0.349 28.981 28.738 -0.178 0.000 1.043 123 Q HN 0.239 nan 8.270 nan 0.000 0.505 124 K N 0.214 120.199 120.400 -0.691 0.000 3.160 124 K HA -0.202 4.118 4.320 0.001 0.000 0.280 124 K C -0.635 175.121 176.600 -1.406 0.000 1.154 124 K CA 0.549 55.957 56.287 -1.466 0.000 0.822 124 K CB -1.227 30.788 32.500 -0.809 0.000 1.239 124 K HN 0.255 nan 8.250 nan 0.000 0.489 125 R N 0.340 120.344 120.500 -0.827 0.000 3.235 125 R HA 0.081 4.422 4.340 0.001 0.000 0.232 125 R C 0.660 176.795 176.300 -0.276 0.000 1.475 125 R CA -0.238 55.586 56.100 -0.460 0.000 1.405 125 R CB -0.230 29.922 30.300 -0.246 0.000 1.266 125 R HN 0.291 nan 8.270 nan 0.000 0.650 126 W N 0.630 121.927 121.300 -0.005 0.000 2.379 126 W HA -0.139 4.522 4.660 0.000 0.000 0.307 126 W C 1.385 177.915 176.519 0.018 0.000 1.200 126 W CA 0.193 57.544 57.345 0.011 0.000 1.297 126 W CB 0.013 29.493 29.460 0.035 0.000 1.140 126 W HN 0.364 nan 8.180 nan 0.000 0.507 127 D N 0.521 121.050 120.400 0.214 0.000 2.117 127 D HA -0.167 4.474 4.640 0.001 0.000 0.197 127 D C 1.802 178.151 176.300 0.082 0.000 0.987 127 D CA 1.482 55.561 54.000 0.132 0.000 0.829 127 D CB -0.549 40.304 40.800 0.088 0.000 0.961 127 D HN 0.322 nan 8.370 nan 0.000 0.460 128 E N 0.615 120.839 120.200 0.040 0.000 2.058 128 E HA -0.161 4.190 4.350 0.001 0.000 0.194 128 E C 2.119 178.736 176.600 0.028 0.000 0.997 128 E CA 1.064 57.472 56.400 0.014 0.000 0.801 128 E CB -0.062 29.623 29.700 -0.025 0.000 0.746 128 E HN 0.186 nan 8.360 nan 0.000 0.450 129 A N 1.508 124.349 122.820 0.034 0.000 1.877 129 A HA -0.154 4.166 4.320 0.001 0.000 0.216 129 A C 2.407 180.036 177.584 0.075 0.000 1.186 129 A CA 1.820 53.874 52.037 0.029 0.000 0.620 129 A CB -0.722 18.278 19.000 0.001 0.000 0.822 129 A HN 0.307 nan 8.150 nan 0.000 0.443 130 A N -0.598 122.296 122.820 0.124 0.000 1.883 130 A HA -0.060 4.261 4.320 0.001 0.000 0.217 130 A C 2.255 179.895 177.584 0.093 0.000 1.186 130 A CA 1.950 54.077 52.037 0.149 0.000 0.624 130 A CB -1.070 18.027 19.000 0.162 0.000 0.822 130 A HN 0.426 nan 8.150 nan 0.000 0.444 131 V N 0.876 120.825 119.914 0.058 0.000 2.343 131 V HA -0.280 3.840 4.120 0.001 0.000 0.247 131 V C 2.432 178.535 176.094 0.015 0.000 1.051 131 V CA 2.198 64.508 62.300 0.017 0.000 1.036 131 V CB -0.932 30.899 31.823 0.013 0.000 0.654 131 V HN 0.705 nan 8.190 nan 0.000 0.451 132 N N -0.103 118.624 118.700 0.044 0.000 2.142 132 N HA -0.117 4.623 4.740 0.001 0.000 0.186 132 N C 1.874 177.455 175.510 0.118 0.000 1.023 132 N CA 1.243 54.330 53.050 0.063 0.000 0.852 132 N CB -0.040 38.486 38.487 0.064 0.000 0.998 132 N HN 0.400 nan 8.380 nan 0.000 0.424 133 L N 0.727 122.051 121.223 0.169 0.000 2.191 133 L HA -0.089 4.252 4.340 0.001 0.000 0.212 133 L C 2.365 179.389 176.870 0.256 0.000 1.103 133 L CA 0.775 55.808 54.840 0.322 0.000 0.769 133 L CB -0.299 42.006 42.059 0.409 0.000 0.908 133 L HN 0.165 nan 8.230 nan 0.000 0.438 134 A N -0.287 122.530 122.820 -0.005 0.000 2.168 134 A HA -0.131 4.189 4.320 0.001 0.000 0.215 134 A C 2.082 179.462 177.584 -0.340 0.000 1.152 134 A CA 1.020 52.782 52.037 -0.458 0.000 0.716 134 A CB -0.258 18.394 19.000 -0.580 0.000 0.794 134 A HN 0.343 nan 8.150 nan 0.000 0.465 135 K N 0.791 121.156 120.400 -0.059 0.000 2.444 135 K HA 0.047 4.367 4.320 0.001 0.000 0.193 135 K C 0.663 177.318 176.600 0.093 0.000 1.024 135 K CA 0.472 56.758 56.287 -0.001 0.000 1.077 135 K CB 0.158 32.667 32.500 0.015 0.000 0.833 135 K HN 0.569 nan 8.250 nan 0.000 0.517 136 S N 0.238 116.063 115.700 0.207 0.000 2.617 136 S HA 0.181 4.651 4.470 0.001 0.000 0.269 136 S C 0.972 175.742 174.600 0.283 0.000 1.292 136 S CA -0.763 57.610 58.200 0.288 0.000 1.010 136 S CB 1.914 65.459 63.200 0.575 0.000 0.944 136 S HN 0.080 nan 8.310 nan 0.000 0.536 137 R N 0.555 121.189 120.500 0.225 0.000 2.096 137 R HA -0.083 4.257 4.340 0.001 0.000 0.235 137 R C 1.912 178.385 176.300 0.290 0.000 1.127 137 R CA 1.962 58.183 56.100 0.202 0.000 0.968 137 R CB -1.058 29.325 30.300 0.138 0.000 0.861 137 R HN 0.894 nan 8.270 nan 0.000 0.440 138 W N 0.120 121.554 121.300 0.223 0.000 2.317 138 W HA -0.323 4.338 4.660 0.001 0.000 0.318 138 W C 1.841 178.490 176.519 0.216 0.000 1.227 138 W CA 2.123 59.620 57.345 0.254 0.000 1.269 138 W CB -1.159 28.544 29.460 0.405 0.000 1.155 138 W HN 0.254 nan 8.180 nan 0.000 0.484 139 Y N 1.652 121.884 120.300 -0.113 0.000 2.145 139 Y HA -0.296 4.255 4.550 0.001 0.000 0.286 139 Y C 2.323 178.111 175.900 -0.186 0.000 1.145 139 Y CA 2.692 60.573 58.100 -0.365 0.000 1.148 139 Y CB -0.971 37.393 38.460 -0.161 0.000 0.981 139 Y HN -0.041 nan 8.280 nan 0.000 0.507 140 N N -0.362 118.429 118.700 0.152 0.000 2.223 140 N HA -0.169 4.572 4.740 0.001 0.000 0.185 140 N C 1.647 177.136 175.510 -0.034 0.000 1.016 140 N CA 1.367 54.465 53.050 0.081 0.000 0.863 140 N CB -0.142 38.419 38.487 0.124 0.000 0.983 140 N HN 0.401 nan 8.380 nan 0.000 0.429 141 Q N -0.881 118.904 119.800 -0.026 0.000 2.163 141 Q HA 0.071 4.412 4.340 0.001 0.000 0.198 141 Q C 0.371 176.320 176.000 -0.085 0.000 0.954 141 Q CA 1.061 56.853 55.803 -0.019 0.000 0.851 141 Q CB -0.108 28.665 28.738 0.060 0.000 0.928 141 Q HN 0.462 nan 8.270 nan 0.000 0.459 142 T N -2.178 112.261 114.554 -0.192 0.000 3.410 142 T HA 0.336 4.686 4.350 0.001 0.000 0.328 142 T C -2.445 171.976 174.700 -0.465 0.000 1.567 142 T CA -1.660 60.297 62.100 -0.239 0.000 1.626 142 T CB 1.363 70.158 68.868 -0.121 0.000 0.939 142 T HN -0.134 nan 8.240 nan 0.000 0.656 143 P HA -0.056 nan 4.420 nan 0.000 0.216 143 P C 1.255 178.200 177.300 -0.592 0.000 1.153 143 P CA 1.091 63.679 63.100 -0.853 0.000 0.848 143 P CB 0.073 31.419 31.700 -0.590 0.000 0.787 144 N N -0.658 117.841 118.700 -0.335 0.000 2.084 144 N HA -0.147 4.593 4.740 0.001 0.000 0.190 144 N C 2.098 177.483 175.510 -0.209 0.000 1.030 144 N CA 0.642 53.558 53.050 -0.223 0.000 0.849 144 N CB -0.268 38.129 38.487 -0.149 0.000 1.012 144 N HN 0.019 nan 8.380 nan 0.000 0.423 145 R N 1.046 121.430 120.500 -0.193 0.000 2.073 145 R HA 0.011 4.351 4.340 0.001 0.000 0.229 145 R C 2.096 178.324 176.300 -0.120 0.000 1.120 145 R CA 1.160 57.201 56.100 -0.098 0.000 0.967 145 R CB -0.205 30.092 30.300 -0.006 0.000 0.862 145 R HN 0.177 nan 8.270 nan 0.000 0.436 146 A N 1.442 124.028 122.820 -0.390 0.000 1.902 146 A HA -0.173 4.147 4.320 0.001 0.000 0.217 146 A C 2.051 179.517 177.584 -0.197 0.000 1.181 146 A CA 1.483 53.133 52.037 -0.645 0.000 0.623 146 A CB -0.331 17.846 19.000 -1.372 0.000 0.818 146 A HN 0.313 nan 8.150 nan 0.000 0.443 147 K N -0.638 119.656 120.400 -0.176 0.000 2.032 147 K HA -0.159 4.161 4.320 0.001 0.000 0.209 147 K C 2.365 178.977 176.600 0.019 0.000 1.048 147 K CA 1.646 57.945 56.287 0.021 0.000 0.927 147 K CB -0.202 32.286 32.500 -0.020 0.000 0.712 147 K HN 0.418 nan 8.250 nan 0.000 0.441 148 R N 0.277 120.742 120.500 -0.057 0.000 2.073 148 R HA -0.105 4.236 4.340 0.001 0.000 0.234 148 R C 2.329 178.691 176.300 0.103 0.000 1.134 148 R CA 1.329 57.368 56.100 -0.102 0.000 0.952 148 R CB -0.457 29.613 30.300 -0.383 0.000 0.850 148 R HN 0.028 nan 8.270 nan 0.000 0.433 149 V N 1.456 121.485 119.914 0.191 0.000 2.343 149 V HA -0.227 3.894 4.120 0.001 0.000 0.247 149 V C 2.275 178.480 176.094 0.184 0.000 1.051 149 V CA 1.671 64.099 62.300 0.214 0.000 1.036 149 V CB -0.375 31.683 31.823 0.391 0.000 0.654 149 V HN 0.271 nan 8.190 nan 0.000 0.451 150 I N -0.061 120.703 120.570 0.324 0.000 2.226 150 I HA -0.244 3.926 4.170 0.001 0.000 0.245 150 I C 2.511 178.774 176.117 0.242 0.000 1.100 150 I CA 1.819 63.350 61.300 0.385 0.000 1.374 150 I CB -0.601 37.603 38.000 0.340 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.033 114.604 114.554 0.139 0.000 2.833 151 T HA -0.144 4.206 4.350 0.001 0.000 0.269 151 T C 1.873 176.586 174.700 0.022 0.000 1.054 151 T CA 1.860 64.007 62.100 0.078 0.000 1.135 151 T CB -0.247 68.647 68.868 0.044 0.000 0.869 151 T HN 0.396 nan 8.240 nan 0.000 0.466 152 T N 1.378 115.922 114.554 -0.015 0.000 2.777 152 T HA 0.027 4.377 4.350 0.001 0.000 0.266 152 T C 1.592 176.152 174.700 -0.234 0.000 1.040 152 T CA 0.953 62.937 62.100 -0.193 0.000 1.141 152 T CB -0.521 68.187 68.868 -0.267 0.000 0.868 152 T HN 0.389 nan 8.240 nan 0.000 0.444 153 F N 1.113 121.009 119.950 -0.090 0.000 2.134 153 F HA -0.065 4.462 4.527 0.000 0.000 0.299 153 F C 2.838 178.539 175.800 -0.166 0.000 1.097 153 F CA 0.977 58.902 58.000 -0.124 0.000 1.264 153 F CB -0.110 38.920 39.000 0.050 0.000 1.001 153 F HN -0.031 nan 8.300 nan 0.000 0.479 154 R N 0.233 120.835 120.500 0.169 0.000 2.073 154 R HA -0.162 4.179 4.340 0.001 0.000 0.234 154 R C 2.151 178.445 176.300 -0.010 0.000 1.134 154 R CA 2.093 58.275 56.100 0.137 0.000 0.952 154 R CB -0.441 29.942 30.300 0.139 0.000 0.850 154 R HN 0.359 nan 8.270 nan 0.000 0.433 155 T N -4.279 110.227 114.554 -0.081 0.000 3.037 155 T HA 0.187 4.537 4.350 0.001 0.000 0.252 155 T C 1.284 175.852 174.700 -0.221 0.000 1.073 155 T CA 0.498 62.530 62.100 -0.113 0.000 1.091 155 T CB 0.570 69.399 68.868 -0.064 0.000 0.935 155 T HN 0.410 nan 8.240 nan 0.000 0.488 156 G N 1.977 110.577 108.800 -0.333 0.000 2.203 156 G HA2 -0.235 3.725 3.960 0.001 0.000 0.263 156 G HA3 -0.235 3.725 3.960 0.001 0.000 0.263 156 G C 0.249 174.933 174.900 -0.361 0.000 1.012 156 G CA 0.923 45.786 45.100 -0.396 0.000 0.749 156 G HN 1.243 nan 8.290 nan 0.000 0.512 157 T N -4.742 109.617 114.554 -0.325 0.000 2.910 157 T HA 0.591 4.941 4.350 0.001 0.000 0.287 157 T C 0.380 174.878 174.700 -0.337 0.000 1.050 157 T CA -0.570 61.362 62.100 -0.278 0.000 1.011 157 T CB 1.350 70.170 68.868 -0.080 0.000 1.195 157 T HN 0.288 nan 8.240 nan 0.000 0.540 158 W N 0.238 121.552 121.300 0.023 0.000 3.305 158 W HA 0.271 4.931 4.660 0.001 0.000 0.392 158 W C 0.794 177.382 176.519 0.115 0.000 1.121 158 W CA -0.580 56.810 57.345 0.076 0.000 1.909 158 W CB 0.050 29.530 29.460 0.034 0.000 1.065 158 W HN 0.737 nan 8.180 nan 0.000 0.714 159 D N 0.829 121.355 120.400 0.210 0.000 2.190 159 D HA -0.201 4.439 4.640 0.001 0.000 0.200 159 D C 2.210 178.580 176.300 0.116 0.000 0.992 159 D CA 1.599 55.682 54.000 0.137 0.000 0.854 159 D CB -0.327 40.513 40.800 0.067 0.000 0.936 159 D HN 0.178 nan 8.370 nan 0.000 0.462 160 A N -0.942 121.950 122.820 0.119 0.000 2.206 160 A HA -0.072 4.248 4.320 0.001 0.000 0.211 160 A C 0.944 178.386 177.584 -0.237 0.000 1.158 160 A CA 0.566 52.563 52.037 -0.067 0.000 0.761 160 A CB -0.361 18.556 19.000 -0.138 0.000 0.801 160 A HN 0.271 nan 8.150 nan 0.000 0.473 161 Y N -0.894 119.481 120.300 0.126 0.000 2.500 161 Y HA 0.212 4.763 4.550 0.001 0.000 0.246 161 Y C 1.881 177.809 175.900 0.048 0.000 1.146 161 Y CA -0.287 57.869 58.100 0.092 0.000 1.230 161 Y CB 0.426 38.966 38.460 0.134 0.000 1.214 161 Y HN 0.153 nan 8.280 nan 0.000 0.526 162 K N 0.462 120.956 120.400 0.157 0.000 2.057 162 K HA -0.007 4.313 4.320 0.001 0.000 0.206 162 K C -0.088 176.541 176.600 0.049 0.000 1.050 162 K CA 1.037 57.383 56.287 0.099 0.000 0.935 162 K CB 0.070 32.624 32.500 0.090 0.000 0.715 162 K HN 0.105 nan 8.250 nan 0.000 0.439 163 N N 0.780 119.496 118.700 0.027 0.000 2.648 163 N HA 0.278 5.018 4.740 0.001 0.000 0.261 163 N C -1.078 174.425 175.510 -0.011 0.000 1.138 163 N CA -0.082 52.973 53.050 0.007 0.000 0.804 163 N CB 1.236 39.725 38.487 0.004 0.000 1.237 163 N HN -0.025 nan 8.380 nan 0.000 0.532 164 L N 0.000 121.217 121.223 -0.011 0.000 2.949 164 L HA 0.000 4.340 4.340 0.001 0.000 0.249 164 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 164 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502