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 1qud_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAGI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.752 176.300 -0.914 0.000 1.140 1 M CA 0.000 54.734 55.300 -0.943 0.000 0.988 1 M CB 0.000 31.595 32.600 -1.674 0.000 1.302 2 N N 1.925 120.160 118.700 -0.775 0.000 3.179 2 N HA 0.431 5.170 4.740 -0.001 0.000 0.250 2 N C -0.192 175.169 175.510 -0.248 0.000 1.507 2 N CA -0.662 52.185 53.050 -0.338 0.000 0.883 2 N CB 0.175 38.619 38.487 -0.071 0.000 1.435 2 N HN 0.559 nan 8.380 nan 0.000 0.532 3 I N -0.291 120.234 120.570 -0.076 0.000 2.264 3 I HA -0.001 4.169 4.170 -0.001 0.000 0.248 3 I C 1.124 177.096 176.117 -0.241 0.000 1.111 3 I CA 1.462 62.658 61.300 -0.173 0.000 1.382 3 I CB -0.519 37.325 38.000 -0.260 0.000 1.060 3 I HN 0.593 nan 8.210 nan 0.000 0.418 4 F N 0.951 120.829 119.950 -0.120 0.000 2.113 4 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 4 F C 2.517 178.367 175.800 0.083 0.000 1.103 4 F CA 1.836 59.815 58.000 -0.036 0.000 1.248 4 F CB -0.742 38.216 39.000 -0.071 0.000 0.999 4 F HN 0.100 nan 8.300 nan 0.000 0.475 5 E N -0.196 120.079 120.200 0.125 0.000 2.106 5 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 5 E C 2.201 178.758 176.600 -0.071 0.000 0.984 5 E CA 1.134 57.539 56.400 0.008 0.000 0.806 5 E CB -0.249 29.377 29.700 -0.125 0.000 0.750 5 E HN 0.401 nan 8.360 nan 0.000 0.458 6 M N 0.615 120.097 119.600 -0.197 0.000 2.065 6 M HA -0.199 4.280 4.480 -0.001 0.000 0.259 6 M C 2.049 178.276 176.300 -0.122 0.000 1.069 6 M CA 1.580 56.689 55.300 -0.319 0.000 1.110 6 M CB -0.011 32.359 32.600 -0.382 0.000 1.328 6 M HN 0.140 nan 8.290 nan 0.000 0.405 7 L N -0.278 120.900 121.223 -0.075 0.000 2.201 7 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 7 L C 2.576 179.414 176.870 -0.053 0.000 1.105 7 L CA 0.968 55.768 54.840 -0.067 0.000 0.775 7 L CB -0.563 41.407 42.059 -0.148 0.000 0.913 7 L HN 0.350 nan 8.230 nan 0.000 0.440 8 R N 0.780 121.280 120.500 -0.000 0.000 2.115 8 R HA -0.130 4.209 4.340 -0.001 0.000 0.230 8 R C 1.990 178.262 176.300 -0.047 0.000 1.111 8 R CA 1.512 57.550 56.100 -0.104 0.000 0.976 8 R CB -0.396 29.884 30.300 -0.032 0.000 0.870 8 R HN 0.268 nan 8.270 nan 0.000 0.445 9 I N 0.337 120.918 120.570 0.019 0.000 2.233 9 I HA -0.206 3.964 4.170 -0.001 0.000 0.243 9 I C 1.413 177.584 176.117 0.090 0.000 1.093 9 I CA 1.442 62.785 61.300 0.072 0.000 1.380 9 I CB -0.211 37.893 38.000 0.173 0.000 1.067 9 I HN 0.187 nan 8.210 nan 0.000 0.413 10 D N 0.336 120.812 120.400 0.127 0.000 2.183 10 D HA -0.123 4.516 4.640 -0.001 0.000 0.203 10 D C 2.020 178.372 176.300 0.087 0.000 0.969 10 D CA 1.025 55.106 54.000 0.134 0.000 0.842 10 D CB 0.009 40.919 40.800 0.184 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.074 120.155 120.200 0.047 0.000 2.364 11 E HA 0.226 4.576 4.350 -0.001 0.000 0.196 11 E C 1.337 177.948 176.600 0.018 0.000 0.990 11 E CA 0.428 56.870 56.400 0.069 0.000 0.886 11 E CB 0.849 30.594 29.700 0.076 0.000 0.866 11 E HN 0.179 nan 8.360 nan 0.000 0.493 12 G N 1.672 110.451 108.800 -0.035 0.000 2.741 12 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.222 12 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.222 12 G C -0.966 173.879 174.900 -0.091 0.000 1.364 12 G CA -0.147 44.913 45.100 -0.067 0.000 0.866 12 G HN 0.183 nan 8.290 nan 0.000 0.555 13 L N -0.202 120.964 121.223 -0.095 0.000 2.482 13 L HA 0.863 5.203 4.340 -0.001 0.000 0.269 13 L C -0.165 176.661 176.870 -0.074 0.000 0.967 13 L CA -0.685 54.112 54.840 -0.072 0.000 0.851 13 L CB 1.684 43.702 42.059 -0.069 0.000 1.242 13 L HN 0.804 nan 8.230 nan 0.000 0.404 14 R N 5.351 125.831 120.500 -0.033 0.000 2.561 14 R HA 0.504 4.844 4.340 -0.001 0.000 0.297 14 R C 0.060 176.414 176.300 0.090 0.000 0.969 14 R CA -0.733 55.346 56.100 -0.035 0.000 0.879 14 R CB 1.997 32.168 30.300 -0.215 0.000 1.178 14 R HN 0.724 nan 8.270 nan 0.000 0.445 15 L N 1.673 122.934 121.223 0.063 0.000 2.567 15 L HA 0.101 4.441 4.340 -0.001 0.000 0.225 15 L C 0.437 177.363 176.870 0.093 0.000 1.119 15 L CA 0.447 55.331 54.840 0.073 0.000 0.871 15 L CB -0.249 41.834 42.059 0.039 0.000 1.036 15 L HN 0.429 nan 8.230 nan 0.000 0.459 16 K N 0.380 120.856 120.400 0.125 0.000 2.328 16 K HA 0.435 4.754 4.320 -0.001 0.000 0.246 16 K C -0.367 176.360 176.600 0.212 0.000 0.955 16 K CA -0.565 55.798 56.287 0.128 0.000 0.817 16 K CB 1.386 33.940 32.500 0.090 0.000 1.208 16 K HN -0.112 nan 8.250 nan 0.000 0.432 17 I N 4.191 124.849 120.570 0.147 0.000 2.826 17 I HA -0.015 4.155 4.170 -0.001 0.000 0.295 17 I C -0.303 175.967 176.117 0.256 0.000 1.213 17 I CA 0.555 61.942 61.300 0.144 0.000 1.436 17 I CB -0.264 37.759 38.000 0.039 0.000 1.348 17 I HN 0.744 nan 8.210 nan 0.000 0.570 18 Y N 4.719 125.125 120.300 0.176 0.000 2.677 18 Y HA 0.636 5.186 4.550 -0.001 0.000 0.334 18 Y C -1.136 174.866 175.900 0.171 0.000 1.154 18 Y CA -1.601 56.595 58.100 0.159 0.000 1.070 18 Y CB 0.888 39.403 38.460 0.091 0.000 1.294 18 Y HN 0.245 nan 8.280 nan 0.000 0.475 19 K N 2.056 122.561 120.400 0.174 0.000 2.156 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.271 19 K C -0.880 175.771 176.600 0.085 0.000 0.995 19 K CA -0.788 55.478 56.287 -0.035 0.000 0.890 19 K CB 1.170 33.596 32.500 -0.122 0.000 1.073 19 K HN 0.853 nan 8.250 nan 0.000 0.454 20 D N 0.407 120.793 120.400 -0.023 0.000 2.440 20 D HA -0.067 4.573 4.640 -0.001 0.000 0.269 20 D C 1.159 177.475 176.300 0.026 0.000 1.249 20 D CA -0.206 53.855 54.000 0.101 0.000 1.055 20 D CB -0.032 40.820 40.800 0.087 0.000 1.104 20 D HN 0.564 nan 8.370 nan 0.000 0.561 21 T N -2.942 111.639 114.554 0.046 0.000 2.929 21 T HA -0.137 4.213 4.350 -0.001 0.000 0.271 21 T C 1.016 175.668 174.700 -0.080 0.000 1.085 21 T CA 0.927 63.027 62.100 -0.000 0.000 1.125 21 T CB -0.252 68.635 68.868 0.033 0.000 0.874 21 T HN 0.404 nan 8.240 nan 0.000 0.494 22 E N 0.882 120.988 120.200 -0.158 0.000 2.479 22 E HA 0.253 4.603 4.350 -0.001 0.000 0.193 22 E C 1.586 177.837 176.600 -0.582 0.000 1.049 22 E CA 0.535 56.725 56.400 -0.351 0.000 0.870 22 E CB 0.121 29.513 29.700 -0.512 0.000 0.944 22 E HN 0.745 nan 8.360 nan 0.000 0.492 23 G N 1.198 109.746 108.800 -0.419 0.000 2.141 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 23 G C -0.311 174.306 174.900 -0.472 0.000 0.982 23 G CA -0.115 44.745 45.100 -0.400 0.000 0.662 23 G HN 0.136 nan 8.290 nan 0.000 0.527 24 Y N -0.364 119.827 120.300 -0.181 0.000 2.352 24 Y HA 0.639 5.188 4.550 -0.001 0.000 0.326 24 Y C 0.753 176.506 175.900 -0.246 0.000 1.166 24 Y CA -1.963 56.005 58.100 -0.221 0.000 1.182 24 Y CB 0.475 38.866 38.460 -0.115 0.000 1.216 24 Y HN 0.154 nan 8.280 nan 0.000 0.474 25 Y N 1.365 121.718 120.300 0.088 0.000 2.632 25 Y HA 0.266 4.815 4.550 -0.001 0.000 0.329 25 Y C 0.629 176.445 175.900 -0.140 0.000 1.174 25 Y CA 0.162 58.229 58.100 -0.055 0.000 1.469 25 Y CB 0.176 38.625 38.460 -0.018 0.000 1.242 25 Y HN 0.518 nan 8.280 nan 0.000 0.540 26 T N 4.402 118.858 114.554 -0.162 0.000 2.864 26 T HA 0.706 5.055 4.350 -0.001 0.000 0.299 26 T C -1.334 173.127 174.700 -0.397 0.000 1.166 26 T CA -0.696 61.202 62.100 -0.337 0.000 1.007 26 T CB 2.130 70.631 68.868 -0.612 0.000 1.219 26 T HN 0.495 nan 8.240 nan 0.000 0.506 27 I N -0.441 120.086 120.570 -0.071 0.000 3.093 27 I HA 0.609 4.778 4.170 -0.001 0.000 0.308 27 I C 0.551 176.849 176.117 0.302 0.000 1.303 27 I CA 0.463 61.867 61.300 0.172 0.000 0.975 27 I CB 1.606 39.691 38.000 0.142 0.000 1.286 27 I HN 0.940 nan 8.210 nan 0.000 0.459 28 G N 4.282 113.262 108.800 0.299 0.000 2.556 28 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G C -0.046 174.962 174.900 0.181 0.000 1.177 28 G CA 0.333 45.552 45.100 0.198 0.000 0.978 28 G HN 0.801 nan 8.290 nan 0.000 0.554 29 I N 2.725 123.358 120.570 0.105 0.000 2.325 29 I HA 0.459 4.629 4.170 -0.001 0.000 0.285 29 I C 1.458 177.708 176.117 0.221 0.000 1.128 29 I CA 0.746 62.020 61.300 -0.043 0.000 1.261 29 I CB 0.053 37.683 38.000 -0.616 0.000 1.529 29 I HN 1.754 nan 8.210 nan 0.000 0.557 30 G N 2.779 111.769 108.800 0.318 0.000 2.249 30 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.273 30 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.273 30 G C 0.178 175.239 174.900 0.267 0.000 1.036 30 G CA 0.061 45.384 45.100 0.372 0.000 0.824 30 G HN 0.769 nan 8.290 nan 0.000 0.504 31 H N -0.361 118.806 119.070 0.163 0.000 3.004 31 H HA 0.496 5.052 4.556 -0.001 0.000 0.267 31 H C 0.755 176.081 175.328 -0.002 0.000 1.165 31 H CA -0.784 55.304 56.048 0.067 0.000 1.450 31 H CB 0.287 30.109 29.762 0.100 0.000 1.488 31 H HN 0.379 nan 8.280 nan 0.000 0.478 32 L N 5.573 126.523 121.223 -0.455 0.000 2.462 32 L HA 0.048 4.388 4.340 -0.001 0.000 0.272 32 L C -0.122 176.563 176.870 -0.310 0.000 1.166 32 L CA 0.498 55.157 54.840 -0.302 0.000 0.880 32 L CB 0.286 42.199 42.059 -0.244 0.000 1.142 32 L HN 0.854 nan 8.230 nan 0.000 0.473 33 L N 3.140 124.307 121.223 -0.094 0.000 2.221 33 L HA 0.256 4.596 4.340 -0.001 0.000 0.202 33 L C 0.755 177.607 176.870 -0.030 0.000 1.074 33 L CA 0.732 55.567 54.840 -0.009 0.000 0.795 33 L CB 0.031 42.127 42.059 0.063 0.000 0.960 33 L HN 0.810 nan 8.230 nan 0.000 0.458 34 T N -1.893 112.648 114.554 -0.021 0.000 2.907 34 T HA 0.171 4.520 4.350 -0.001 0.000 0.344 34 T C -0.444 174.199 174.700 -0.096 0.000 1.675 34 T CA -0.642 61.428 62.100 -0.049 0.000 1.076 34 T CB 1.393 70.271 68.868 0.017 0.000 1.483 34 T HN -0.018 nan 8.240 nan 0.000 0.487 35 K N 1.115 121.366 120.400 -0.249 0.000 2.393 35 K HA 0.190 4.510 4.320 -0.001 0.000 0.193 35 K C 0.982 177.535 176.600 -0.078 0.000 1.026 35 K CA -0.047 55.952 56.287 -0.480 0.000 1.064 35 K CB 0.338 32.418 32.500 -0.701 0.000 0.833 35 K HN 0.495 nan 8.250 nan 0.000 0.521 36 S N 2.126 117.832 115.700 0.010 0.000 2.572 36 S HA 0.089 4.559 4.470 -0.001 0.000 0.279 36 S C -1.658 173.052 174.600 0.183 0.000 1.341 36 S CA -1.272 56.977 58.200 0.083 0.000 1.043 36 S CB 0.683 63.923 63.200 0.067 0.000 0.887 36 S HN -0.004 nan 8.310 nan 0.000 0.516 37 P HA 0.091 nan 4.420 nan 0.000 0.245 37 P C 0.002 177.480 177.300 0.298 0.000 1.212 37 P CA 0.095 63.306 63.100 0.185 0.000 0.774 37 P CB -0.088 31.675 31.700 0.104 0.000 0.999 38 S N 0.618 116.464 115.700 0.243 0.000 2.430 38 S HA 0.193 4.663 4.470 -0.001 0.000 0.289 38 S C 1.049 175.667 174.600 0.030 0.000 1.143 38 S CA -0.703 57.585 58.200 0.147 0.000 1.067 38 S CB 0.119 63.355 63.200 0.060 0.000 0.964 38 S HN -0.110 nan 8.310 nan 0.000 0.485 39 L N 6.175 127.354 121.223 -0.073 0.000 2.131 39 L HA -0.018 4.321 4.340 -0.001 0.000 0.210 39 L C 1.863 178.570 176.870 -0.272 0.000 1.092 39 L CA 1.797 56.378 54.840 -0.432 0.000 0.759 39 L CB -0.542 41.344 42.059 -0.287 0.000 0.903 39 L HN 0.669 nan 8.230 nan 0.000 0.435 40 N N 0.050 118.676 118.700 -0.123 0.000 2.171 40 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 40 N C 1.871 177.333 175.510 -0.080 0.000 1.021 40 N CA 1.376 54.373 53.050 -0.087 0.000 0.854 40 N CB -0.336 38.124 38.487 -0.044 0.000 0.994 40 N HN 0.498 nan 8.380 nan 0.000 0.426 41 A N 1.491 124.276 122.820 -0.059 0.000 1.892 41 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 41 A C 2.428 179.979 177.584 -0.054 0.000 1.188 41 A CA 2.167 54.184 52.037 -0.035 0.000 0.631 41 A CB -0.875 18.126 19.000 0.001 0.000 0.822 41 A HN 0.336 nan 8.150 nan 0.000 0.447 42 A N -0.551 122.201 122.820 -0.113 0.000 1.877 42 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 42 A C 2.122 179.642 177.584 -0.108 0.000 1.186 42 A CA 2.042 54.000 52.037 -0.132 0.000 0.620 42 A CB -0.463 18.326 19.000 -0.352 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.443 43 K N -0.338 119.980 120.400 -0.136 0.000 2.097 43 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 43 K C 2.485 179.057 176.600 -0.047 0.000 1.049 43 K CA 1.386 57.621 56.287 -0.086 0.000 0.933 43 K CB -0.182 32.267 32.500 -0.086 0.000 0.717 43 K HN 0.514 nan 8.250 nan 0.000 0.442 44 S N 0.925 116.599 115.700 -0.043 0.000 2.356 44 S HA -0.172 4.297 4.470 -0.001 0.000 0.223 44 S C 1.763 176.355 174.600 -0.013 0.000 1.032 44 S CA 1.241 59.426 58.200 -0.024 0.000 1.005 44 S CB -0.162 63.025 63.200 -0.022 0.000 0.867 44 S HN 0.208 nan 8.310 nan 0.000 0.449 45 E N 0.792 120.986 120.200 -0.010 0.000 2.153 45 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 45 E C 2.069 178.682 176.600 0.021 0.000 0.988 45 E CA 0.870 57.276 56.400 0.010 0.000 0.811 45 E CB -0.555 29.157 29.700 0.020 0.000 0.746 45 E HN 0.507 nan 8.360 nan 0.000 0.466 46 L N 1.921 123.150 121.223 0.010 0.000 2.056 46 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 46 L C 1.502 178.371 176.870 -0.001 0.000 1.078 46 L CA 1.899 56.746 54.840 0.013 0.000 0.749 46 L CB -0.487 41.573 42.059 0.003 0.000 0.901 46 L HN -0.116 nan 8.230 nan 0.000 0.433 47 D N -0.283 120.113 120.400 -0.007 0.000 2.144 47 D HA -0.232 4.408 4.640 -0.001 0.000 0.199 47 D C 2.116 178.413 176.300 -0.006 0.000 0.984 47 D CA 1.397 55.392 54.000 -0.008 0.000 0.834 47 D CB -0.072 40.722 40.800 -0.010 0.000 0.955 47 D HN 0.421 nan 8.370 nan 0.000 0.465 48 K N 0.642 121.041 120.400 -0.002 0.000 2.097 48 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 48 K C 1.939 178.539 176.600 -0.000 0.000 1.050 48 K CA 1.221 57.508 56.287 0.000 0.000 0.938 48 K CB 0.013 32.516 32.500 0.005 0.000 0.718 48 K HN 0.025 nan 8.250 nan 0.000 0.442 49 A N 0.889 123.708 122.820 -0.001 0.000 1.929 49 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 49 A C 1.915 179.477 177.584 -0.036 0.000 1.176 49 A CA 0.995 53.021 52.037 -0.018 0.000 0.628 49 A CB -0.245 18.734 19.000 -0.036 0.000 0.816 49 A HN 0.286 nan 8.150 nan 0.000 0.444 50 I N -1.562 118.990 120.570 -0.030 0.000 2.852 50 I HA 0.110 4.279 4.170 -0.001 0.000 0.264 50 I C 1.804 177.912 176.117 -0.015 0.000 1.179 50 I CA 1.435 62.719 61.300 -0.026 0.000 1.480 50 I CB -1.287 36.700 38.000 -0.021 0.000 1.111 50 I HN 0.519 nan 8.210 nan 0.000 0.441 51 G N 2.559 111.352 108.800 -0.011 0.000 2.131 51 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.223 51 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.223 51 G C 0.390 175.286 174.900 -0.006 0.000 0.990 51 G CA 0.363 45.458 45.100 -0.007 0.000 0.671 51 G HN 0.584 nan 8.290 nan 0.000 0.521 52 R N -1.691 118.805 120.500 -0.006 0.000 2.741 52 R HA 0.467 4.806 4.340 -0.001 0.000 0.274 52 R C -1.425 174.872 176.300 -0.006 0.000 1.029 52 R CA -0.769 55.328 56.100 -0.005 0.000 0.880 52 R CB 0.010 30.308 30.300 -0.004 0.000 1.264 52 R HN 0.036 nan 8.270 nan 0.000 0.465 53 N N 0.670 119.367 118.700 -0.005 0.000 2.448 53 N HA 0.053 4.793 4.740 -0.001 0.000 0.250 53 N C 0.721 176.228 175.510 -0.005 0.000 1.136 53 N CA 0.274 53.321 53.050 -0.006 0.000 0.953 53 N CB 1.259 39.742 38.487 -0.006 0.000 1.251 53 N HN 0.642 nan 8.380 nan 0.000 0.502 54 T N 0.216 114.766 114.554 -0.006 0.000 3.014 54 T HA -0.006 4.344 4.350 -0.001 0.000 0.263 54 T C 0.946 175.644 174.700 -0.003 0.000 1.078 54 T CA 0.184 62.282 62.100 -0.003 0.000 1.135 54 T CB -0.131 68.736 68.868 -0.002 0.000 0.895 54 T HN 0.508 nan 8.240 nan 0.000 0.480 55 N N 1.016 119.711 118.700 -0.008 0.000 2.747 55 N HA -0.166 4.574 4.740 -0.001 0.000 0.249 55 N C 0.960 176.465 175.510 -0.008 0.000 1.107 55 N CA 1.442 54.486 53.050 -0.010 0.000 0.707 55 N CB -1.612 36.871 38.487 -0.005 0.000 1.054 55 N HN 1.149 nan 8.380 nan 0.000 0.555 56 G N -3.060 105.734 108.800 -0.010 0.000 2.184 56 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.264 56 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.264 56 G C -0.019 174.892 174.900 0.018 0.000 0.975 56 G CA 0.526 45.623 45.100 -0.005 0.000 0.642 56 G HN 0.859 nan 8.290 nan 0.000 0.536 57 V N 1.982 121.907 119.914 0.018 0.000 2.680 57 V HA 0.826 4.946 4.120 -0.001 0.000 0.309 57 V C 0.552 176.660 176.094 0.024 0.000 1.052 57 V CA -0.403 61.913 62.300 0.027 0.000 0.908 57 V CB 1.889 33.725 31.823 0.022 0.000 1.001 57 V HN 0.725 nan 8.190 nan 0.000 0.431 58 I N 0.455 121.043 120.570 0.031 0.000 3.145 58 I HA 0.856 5.026 4.170 -0.001 0.000 0.313 58 I C 0.129 176.260 176.117 0.024 0.000 1.122 58 I CA -0.649 60.666 61.300 0.024 0.000 0.987 58 I CB 2.529 40.544 38.000 0.025 0.000 1.236 58 I HN 0.658 nan 8.210 nan 0.000 0.453 59 T N -1.151 113.414 114.554 0.018 0.000 2.881 59 T HA 0.303 4.652 4.350 -0.001 0.000 0.278 59 T C 0.790 175.503 174.700 0.021 0.000 0.982 59 T CA -0.489 61.621 62.100 0.017 0.000 0.989 59 T CB 1.813 70.688 68.868 0.011 0.000 1.058 59 T HN 0.892 nan 8.240 nan 0.000 0.529 60 K N 0.285 120.696 120.400 0.018 0.000 2.063 60 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 60 K C 1.647 178.264 176.600 0.027 0.000 1.048 60 K CA 1.991 58.290 56.287 0.020 0.000 0.928 60 K CB -0.332 32.175 32.500 0.012 0.000 0.713 60 K HN 0.656 nan 8.250 nan 0.000 0.442 61 D N 0.450 120.862 120.400 0.020 0.000 2.117 61 D HA -0.176 4.464 4.640 -0.001 0.000 0.197 61 D C 1.734 178.052 176.300 0.030 0.000 0.987 61 D CA 1.260 55.274 54.000 0.022 0.000 0.829 61 D CB -0.029 40.778 40.800 0.011 0.000 0.961 61 D HN 0.423 nan 8.370 nan 0.000 0.460 62 E N 0.963 121.177 120.200 0.024 0.000 2.077 62 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 62 E C 2.239 178.860 176.600 0.034 0.000 0.989 62 E CA 0.833 57.245 56.400 0.020 0.000 0.800 62 E CB -0.048 29.658 29.700 0.011 0.000 0.746 62 E HN 0.173 nan 8.360 nan 0.000 0.452 63 A N 1.442 124.290 122.820 0.046 0.000 1.883 63 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 63 A C 1.934 179.597 177.584 0.132 0.000 1.186 63 A CA 1.794 53.874 52.037 0.072 0.000 0.624 63 A CB -0.541 18.494 19.000 0.058 0.000 0.822 63 A HN 0.188 nan 8.150 nan 0.000 0.444 64 E N -0.789 119.488 120.200 0.128 0.000 2.153 64 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 64 E C 2.074 178.794 176.600 0.199 0.000 0.988 64 E CA 1.324 57.846 56.400 0.204 0.000 0.811 64 E CB -0.080 29.694 29.700 0.124 0.000 0.746 64 E HN 0.678 nan 8.360 nan 0.000 0.466 65 K N 0.854 121.323 120.400 0.114 0.000 2.057 65 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 65 K C 2.050 178.715 176.600 0.110 0.000 1.050 65 K CA 0.746 57.085 56.287 0.087 0.000 0.935 65 K CB 0.012 32.535 32.500 0.039 0.000 0.715 65 K HN 0.057 nan 8.250 nan 0.000 0.439 66 L N 0.384 121.660 121.223 0.089 0.000 2.079 66 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 66 L C 2.402 179.432 176.870 0.266 0.000 1.081 66 L CA 0.970 55.844 54.840 0.058 0.000 0.752 66 L CB -0.527 41.465 42.059 -0.112 0.000 0.896 66 L HN 0.221 nan 8.230 nan 0.000 0.433 67 F N 1.260 121.309 119.950 0.165 0.000 2.069 67 F HA -0.249 4.277 4.527 -0.001 0.000 0.298 67 F C 2.490 178.480 175.800 0.317 0.000 1.113 67 F CA 1.569 59.736 58.000 0.279 0.000 1.214 67 F CB -0.674 38.475 39.000 0.249 0.000 0.978 67 F HN 0.120 nan 8.300 nan 0.000 0.474 68 N N 0.256 119.091 118.700 0.225 0.000 2.104 68 N HA -0.222 4.518 4.740 -0.001 0.000 0.190 68 N C 1.867 177.454 175.510 0.128 0.000 1.024 68 N CA 1.676 54.819 53.050 0.156 0.000 0.853 68 N CB -0.333 38.208 38.487 0.091 0.000 1.008 68 N HN 0.537 nan 8.380 nan 0.000 0.424 69 Q N 0.295 120.173 119.800 0.131 0.000 2.119 69 Q HA -0.107 4.233 4.340 -0.001 0.000 0.201 69 Q C 1.186 177.256 176.000 0.118 0.000 0.972 69 Q CA 0.980 56.845 55.803 0.104 0.000 0.847 69 Q CB 0.075 28.867 28.738 0.090 0.000 0.903 69 Q HN 0.290 nan 8.270 nan 0.000 0.433 70 D N -0.260 120.258 120.400 0.196 0.000 2.144 70 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 70 D C 1.909 178.331 176.300 0.204 0.000 0.984 70 D CA 0.838 54.970 54.000 0.219 0.000 0.834 70 D CB -0.033 40.992 40.800 0.375 0.000 0.955 70 D HN 0.045 nan 8.370 nan 0.000 0.465 71 V N 1.207 121.197 119.914 0.127 0.000 2.358 71 V HA -0.197 3.923 4.120 -0.001 0.000 0.246 71 V C 2.215 178.288 176.094 -0.034 0.000 1.047 71 V CA 1.568 63.838 62.300 -0.049 0.000 1.035 71 V CB -0.337 31.178 31.823 -0.513 0.000 0.658 71 V HN 0.188 nan 8.190 nan 0.000 0.452 72 D N 0.126 120.527 120.400 0.002 0.000 2.104 72 D HA -0.197 4.442 4.640 -0.001 0.000 0.194 72 D C 2.177 178.476 176.300 -0.001 0.000 0.994 72 D CA 1.802 55.808 54.000 0.009 0.000 0.830 72 D CB 0.172 40.995 40.800 0.039 0.000 0.959 72 D HN 0.424 nan 8.370 nan 0.000 0.452 73 A N 0.954 123.783 122.820 0.015 0.000 1.930 73 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 73 A C 2.369 179.940 177.584 -0.022 0.000 1.175 73 A CA 2.049 54.084 52.037 -0.003 0.000 0.627 73 A CB -0.638 18.364 19.000 0.003 0.000 0.815 73 A HN 0.306 nan 8.150 nan 0.000 0.443 74 A N -0.400 122.419 122.820 -0.002 0.000 1.908 74 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 74 A C 2.217 179.761 177.584 -0.067 0.000 1.181 74 A CA 1.888 53.919 52.037 -0.011 0.000 0.627 74 A CB -0.950 18.097 19.000 0.077 0.000 0.818 74 A HN 0.413 nan 8.150 nan 0.000 0.445 75 V N -0.122 119.746 119.914 -0.078 0.000 2.343 75 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 75 V C 2.599 178.595 176.094 -0.163 0.000 1.051 75 V CA 2.236 64.445 62.300 -0.150 0.000 1.036 75 V CB -0.841 30.917 31.823 -0.109 0.000 0.654 75 V HN 0.520 nan 8.190 nan 0.000 0.451 76 R N 0.157 120.600 120.500 -0.095 0.000 2.120 76 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 76 R C 2.476 178.723 176.300 -0.089 0.000 1.123 76 R CA 1.319 57.370 56.100 -0.081 0.000 0.975 76 R CB -0.759 29.514 30.300 -0.044 0.000 0.866 76 R HN 0.606 nan 8.270 nan 0.000 0.446 77 G N 1.262 110.011 108.800 -0.084 0.000 2.421 77 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 77 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 77 G C 1.433 176.272 174.900 -0.102 0.000 1.171 77 G CA 0.594 45.647 45.100 -0.078 0.000 0.775 77 G HN 0.154 nan 8.290 nan 0.000 0.543 78 I N 0.555 121.034 120.570 -0.152 0.000 2.127 78 I HA -0.188 3.982 4.170 -0.001 0.000 0.241 78 I C 2.638 178.639 176.117 -0.193 0.000 1.075 78 I CA 0.976 62.154 61.300 -0.204 0.000 1.334 78 I CB -0.230 37.541 38.000 -0.382 0.000 1.040 78 I HN 0.118 nan 8.210 nan 0.000 0.405 79 L N -0.037 121.055 121.223 -0.218 0.000 2.353 79 L HA -0.156 4.183 4.340 -0.001 0.000 0.220 79 L C 2.283 179.109 176.870 -0.074 0.000 1.133 79 L CA 1.060 55.816 54.840 -0.141 0.000 0.798 79 L CB -0.552 41.436 42.059 -0.118 0.000 0.922 79 L HN 0.205 nan 8.230 nan 0.000 0.445 80 R N -0.691 119.767 120.500 -0.070 0.000 2.312 80 R HA 0.080 4.419 4.340 -0.001 0.000 0.205 80 R C 0.574 176.853 176.300 -0.035 0.000 0.904 80 R CA -0.158 55.916 56.100 -0.043 0.000 1.052 80 R CB 0.027 30.303 30.300 -0.039 0.000 1.014 80 R HN 0.201 nan 8.270 nan 0.000 0.503 81 N N 0.767 119.441 118.700 -0.043 0.000 2.419 81 N HA 0.108 4.847 4.740 -0.001 0.000 0.264 81 N C 0.367 175.869 175.510 -0.014 0.000 1.031 81 N CA 0.049 53.083 53.050 -0.028 0.000 0.951 81 N CB 1.766 40.233 38.487 -0.034 0.000 1.101 81 N HN 0.027 nan 8.380 nan 0.000 0.488 82 A N 4.685 127.501 122.820 -0.006 0.000 2.067 82 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 82 A C 1.849 179.439 177.584 0.009 0.000 1.158 82 A CA 1.073 53.111 52.037 0.003 0.000 0.661 82 A CB -0.022 18.980 19.000 0.003 0.000 0.801 82 A HN 0.657 nan 8.150 nan 0.000 0.452 83 K N -0.415 119.990 120.400 0.008 0.000 2.186 83 K HA 0.174 4.493 4.320 -0.001 0.000 0.202 83 K C 1.726 178.340 176.600 0.023 0.000 1.052 83 K CA 0.578 56.874 56.287 0.016 0.000 0.965 83 K CB -0.237 32.273 32.500 0.016 0.000 0.746 83 K HN 0.517 nan 8.250 nan 0.000 0.457 84 L N 0.732 121.964 121.223 0.015 0.000 2.127 84 L HA -0.011 4.329 4.340 -0.001 0.000 0.203 84 L C 2.631 179.538 176.870 0.061 0.000 1.080 84 L CA 0.729 55.585 54.840 0.027 0.000 0.768 84 L CB -0.385 41.669 42.059 -0.008 0.000 0.924 84 L HN 0.115 nan 8.230 nan 0.000 0.444 85 K N 0.766 121.187 120.400 0.035 0.000 2.074 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 85 K C -0.563 176.110 176.600 0.123 0.000 1.048 85 K CA 1.712 58.038 56.287 0.064 0.000 0.926 85 K CB -0.777 31.737 32.500 0.023 0.000 0.713 85 K HN 0.180 nan 8.250 nan 0.000 0.444 86 P HA -0.117 nan 4.420 nan 0.000 0.218 86 P C 1.453 178.808 177.300 0.093 0.000 1.149 86 P CA 0.981 64.127 63.100 0.076 0.000 0.817 86 P CB -0.014 31.714 31.700 0.046 0.000 0.785 87 V N -1.166 118.811 119.914 0.104 0.000 2.358 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 87 V C 2.492 178.675 176.094 0.149 0.000 1.047 87 V CA 1.622 63.987 62.300 0.109 0.000 1.035 87 V CB -1.547 30.332 31.823 0.093 0.000 0.658 87 V HN -0.005 nan 8.190 nan 0.000 0.452 88 Y N 1.541 121.870 120.300 0.049 0.000 2.181 88 Y HA -0.250 4.299 4.550 -0.002 0.000 0.288 88 Y C 2.340 178.271 175.900 0.052 0.000 1.146 88 Y CA 2.067 60.200 58.100 0.056 0.000 1.164 88 Y CB -0.272 38.209 38.460 0.035 0.000 0.982 88 Y HN 0.290 nan 8.280 nan 0.000 0.515 89 D N -0.781 119.721 120.400 0.171 0.000 2.219 89 D HA -0.152 4.488 4.640 -0.001 0.000 0.205 89 D C 2.375 178.678 176.300 0.004 0.000 0.970 89 D CA 1.494 55.537 54.000 0.072 0.000 0.851 89 D CB -0.395 40.470 40.800 0.108 0.000 0.943 89 D HN 0.490 nan 8.370 nan 0.000 0.488 90 S N -0.508 115.209 115.700 0.030 0.000 2.481 90 S HA -0.009 4.461 4.470 -0.001 0.000 0.231 90 S C 1.039 175.664 174.600 0.041 0.000 0.996 90 S CA -0.024 58.197 58.200 0.035 0.000 0.942 90 S CB -0.188 63.041 63.200 0.049 0.000 0.768 90 S HN 0.095 nan 8.310 nan 0.000 0.520 91 L N 2.695 123.915 121.223 -0.005 0.000 2.439 91 L HA 0.385 4.724 4.340 -0.001 0.000 0.259 91 L C 0.546 177.372 176.870 -0.074 0.000 1.129 91 L CA -0.988 53.855 54.840 0.006 0.000 0.803 91 L CB 0.431 42.467 42.059 -0.038 0.000 1.161 91 L HN 0.364 nan 8.230 nan 0.000 0.462 92 D N 0.738 121.102 120.400 -0.060 0.000 2.377 92 D HA 0.113 4.753 4.640 -0.001 0.000 0.245 92 D C 0.709 176.915 176.300 -0.158 0.000 1.196 92 D CA -0.187 53.754 54.000 -0.098 0.000 0.962 92 D CB 1.426 42.165 40.800 -0.101 0.000 1.127 92 D HN 0.563 nan 8.370 nan 0.000 0.471 93 A N 0.721 123.465 122.820 -0.128 0.000 1.902 93 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 93 A C 2.373 179.859 177.584 -0.162 0.000 1.181 93 A CA 1.550 53.518 52.037 -0.114 0.000 0.623 93 A CB -0.924 18.056 19.000 -0.033 0.000 0.818 93 A HN 0.438 nan 8.150 nan 0.000 0.443 94 V N -0.065 119.694 119.914 -0.258 0.000 2.295 94 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 94 V C 2.591 178.378 176.094 -0.513 0.000 1.049 94 V CA 2.238 64.228 62.300 -0.518 0.000 1.024 94 V CB -0.825 30.568 31.823 -0.717 0.000 0.648 94 V HN 0.521 nan 8.190 nan 0.000 0.447 95 R N -0.425 119.838 120.500 -0.395 0.000 2.148 95 R HA -0.065 4.275 4.340 -0.001 0.000 0.227 95 R C 2.506 178.661 176.300 -0.241 0.000 1.103 95 R CA 0.936 56.825 56.100 -0.351 0.000 0.983 95 R CB -0.295 29.887 30.300 -0.197 0.000 0.874 95 R HN 0.471 nan 8.270 nan 0.000 0.451 96 R N 0.285 120.655 120.500 -0.217 0.000 2.105 96 R HA -0.112 4.227 4.340 -0.001 0.000 0.239 96 R C 2.265 178.540 176.300 -0.040 0.000 1.135 96 R CA 1.424 57.416 56.100 -0.180 0.000 0.967 96 R CB -0.289 29.792 30.300 -0.366 0.000 0.861 96 R HN 0.203 nan 8.270 nan 0.000 0.442 97 A N 1.047 123.794 122.820 -0.121 0.000 1.902 97 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 97 A C 2.354 179.842 177.584 -0.160 0.000 1.181 97 A CA 1.587 53.578 52.037 -0.076 0.000 0.623 97 A CB -0.593 18.423 19.000 0.027 0.000 0.818 97 A HN 0.397 nan 8.150 nan 0.000 0.443 98 A N -0.465 122.126 122.820 -0.381 0.000 1.908 98 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 98 A C 2.374 179.773 177.584 -0.309 0.000 1.181 98 A CA 2.000 53.690 52.037 -0.578 0.000 0.627 98 A CB -1.309 16.785 19.000 -1.510 0.000 0.818 98 A HN 0.736 nan 8.150 nan 0.000 0.445 99 G N -0.363 108.375 108.800 -0.103 0.000 2.421 99 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.217 99 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.217 99 G C 1.490 176.452 174.900 0.102 0.000 1.143 99 G CA 0.951 46.174 45.100 0.204 0.000 0.784 99 G HN 0.480 nan 8.290 nan 0.000 0.541 100 I N 0.794 121.413 120.570 0.081 0.000 2.252 100 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 100 I C 2.670 178.816 176.117 0.048 0.000 1.102 100 I CA 0.741 62.072 61.300 0.051 0.000 1.385 100 I CB -0.223 37.792 38.000 0.025 0.000 1.064 100 I HN 0.131 nan 8.210 nan 0.000 0.414 101 N N 1.371 120.076 118.700 0.008 0.000 2.061 101 N HA -0.221 4.518 4.740 -0.001 0.000 0.193 101 N C 1.936 177.513 175.510 0.110 0.000 1.030 101 N CA 1.858 54.932 53.050 0.040 0.000 0.856 101 N CB -0.095 38.413 38.487 0.036 0.000 1.023 101 N HN 0.302 nan 8.380 nan 0.000 0.424 102 M N -0.229 119.392 119.600 0.035 0.000 2.132 102 M HA -0.109 4.370 4.480 -0.001 0.000 0.263 102 M C 2.207 178.458 176.300 -0.081 0.000 1.065 102 M CA 0.956 56.198 55.300 -0.096 0.000 1.122 102 M CB -0.077 32.334 32.600 -0.315 0.000 1.365 102 M HN -0.061 nan 8.290 nan 0.000 0.411 103 V N -0.213 119.685 119.914 -0.026 0.000 2.427 103 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 103 V C 2.088 178.212 176.094 0.050 0.000 1.051 103 V CA 1.606 63.890 62.300 -0.027 0.000 1.048 103 V CB -0.732 31.073 31.823 -0.029 0.000 0.666 103 V HN 0.373 nan 8.190 nan 0.000 0.456 104 F N 0.827 120.757 119.950 -0.034 0.000 2.126 104 F HA -0.268 4.258 4.527 -0.001 0.000 0.299 104 F C 2.534 178.350 175.800 0.026 0.000 1.096 104 F CA 2.416 60.420 58.000 0.007 0.000 1.255 104 F CB -0.162 38.861 39.000 0.038 0.000 0.997 104 F HN 0.146 nan 8.300 nan 0.000 0.479 105 Q N -0.239 119.748 119.800 0.311 0.000 2.123 105 Q HA -0.126 4.214 4.340 -0.001 0.000 0.199 105 Q C 1.428 177.475 176.000 0.077 0.000 0.966 105 Q CA 1.815 57.759 55.803 0.235 0.000 0.845 105 Q CB 0.042 28.946 28.738 0.276 0.000 0.907 105 Q HN 0.567 nan 8.270 nan 0.000 0.439 106 M N -1.411 118.188 119.600 -0.002 0.000 2.289 106 M HA 0.397 4.877 4.480 -0.001 0.000 0.335 106 M C 0.467 176.738 176.300 -0.049 0.000 0.961 106 M CA 0.162 55.449 55.300 -0.022 0.000 1.018 106 M CB 1.816 34.383 32.600 -0.055 0.000 1.678 106 M HN 0.140 nan 8.290 nan 0.000 0.589 107 G N 1.567 110.326 108.800 -0.069 0.000 2.796 107 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.571 107 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.571 107 G C -0.085 174.775 174.900 -0.067 0.000 1.370 107 G CA -0.123 44.934 45.100 -0.072 0.000 0.856 107 G HN 0.481 nan 8.290 nan 0.000 0.538 108 E N -0.710 119.456 120.200 -0.056 0.000 2.158 108 E HA 0.012 4.362 4.350 -0.001 0.000 0.191 108 E C 1.874 178.459 176.600 -0.026 0.000 0.982 108 E CA 0.872 57.244 56.400 -0.047 0.000 0.823 108 E CB 0.005 29.680 29.700 -0.041 0.000 0.766 108 E HN 0.662 nan 8.360 nan 0.000 0.468 109 T N -1.025 113.517 114.554 -0.020 0.000 2.908 109 T HA 0.106 4.455 4.350 -0.001 0.000 0.325 109 T C 1.126 175.844 174.700 0.030 0.000 1.092 109 T CA 1.257 63.359 62.100 0.003 0.000 1.125 109 T CB 0.499 69.363 68.868 -0.006 0.000 1.016 109 T HN 0.447 nan 8.240 nan 0.000 0.550 110 G N 2.363 111.201 108.800 0.064 0.000 2.179 110 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 110 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 110 G C 1.064 176.092 174.900 0.214 0.000 0.977 110 G CA 0.465 45.648 45.100 0.138 0.000 0.641 110 G HN 0.840 nan 8.290 nan 0.000 0.533 111 V N 0.779 120.764 119.914 0.117 0.000 2.469 111 V HA -0.048 4.071 4.120 -0.001 0.000 0.251 111 V C 3.168 179.347 176.094 0.141 0.000 1.064 111 V CA 2.993 65.363 62.300 0.118 0.000 1.066 111 V CB -0.691 31.154 31.823 0.038 0.000 0.667 111 V HN 0.961 nan 8.190 nan 0.000 0.461 112 A N 0.129 123.004 122.820 0.091 0.000 1.930 112 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 112 A C 2.385 179.990 177.584 0.035 0.000 1.175 112 A CA 1.733 53.803 52.037 0.055 0.000 0.627 112 A CB -1.059 17.959 19.000 0.028 0.000 0.815 112 A HN 0.542 nan 8.150 nan 0.000 0.443 113 G N -1.918 106.895 108.800 0.021 0.000 2.471 113 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.219 113 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.219 113 G C 0.972 175.724 174.900 -0.245 0.000 1.125 113 G CA 0.645 45.669 45.100 -0.127 0.000 0.775 113 G HN 0.463 nan 8.290 nan 0.000 0.548 114 F N 1.225 121.165 119.950 -0.017 0.000 2.664 114 F HA 0.173 4.698 4.527 -0.002 0.000 0.301 114 F C 2.394 178.177 175.800 -0.029 0.000 1.126 114 F CA 0.080 58.063 58.000 -0.027 0.000 1.373 114 F CB 0.192 39.162 39.000 -0.050 0.000 1.042 114 F HN -0.027 nan 8.300 nan 0.000 0.535 115 T N -0.239 114.369 114.554 0.090 0.000 2.635 115 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 115 T C 1.932 176.651 174.700 0.032 0.000 1.040 115 T CA 1.729 63.860 62.100 0.052 0.000 1.156 115 T CB -0.199 68.679 68.868 0.017 0.000 0.863 115 T HN 0.265 nan 8.240 nan 0.000 0.430 116 N N 1.289 119.995 118.700 0.009 0.000 2.104 116 N HA -0.063 4.677 4.740 -0.001 0.000 0.190 116 N C 2.167 177.684 175.510 0.011 0.000 1.024 116 N CA 1.346 54.395 53.050 -0.002 0.000 0.853 116 N CB -0.544 37.930 38.487 -0.022 0.000 1.008 116 N HN 0.358 nan 8.380 nan 0.000 0.424 117 S N 1.451 117.180 115.700 0.048 0.000 2.383 117 S HA 0.020 4.490 4.470 -0.001 0.000 0.227 117 S C 2.206 176.810 174.600 0.006 0.000 1.026 117 S CA 0.541 58.772 58.200 0.052 0.000 0.981 117 S CB -0.289 63.002 63.200 0.151 0.000 0.818 117 S HN 0.238 nan 8.310 nan 0.000 0.472 118 L N 1.218 122.460 121.223 0.033 0.000 2.017 118 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 118 L C 2.833 179.698 176.870 -0.009 0.000 1.073 118 L CA 1.544 56.389 54.840 0.007 0.000 0.745 118 L CB -0.492 41.585 42.059 0.031 0.000 0.894 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.231 120.726 120.500 -0.007 0.000 2.091 119 R HA -0.200 4.140 4.340 -0.001 0.000 0.238 119 R C 2.318 178.587 176.300 -0.052 0.000 1.136 119 R CA 1.676 57.761 56.100 -0.024 0.000 0.959 119 R CB -0.186 30.101 30.300 -0.022 0.000 0.856 119 R HN 0.263 nan 8.270 nan 0.000 0.437 120 M N 0.349 119.917 119.600 -0.052 0.000 2.117 120 M HA -0.167 4.312 4.480 -0.001 0.000 0.262 120 M C 2.198 178.424 176.300 -0.123 0.000 1.065 120 M CA 1.565 56.814 55.300 -0.085 0.000 1.114 120 M CB -0.138 32.426 32.600 -0.060 0.000 1.361 120 M HN 0.197 nan 8.290 nan 0.000 0.408 121 L N -0.499 120.683 121.223 -0.067 0.000 2.046 121 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 121 L C 2.623 179.464 176.870 -0.049 0.000 1.077 121 L CA 1.436 56.273 54.840 -0.005 0.000 0.747 121 L CB -0.683 41.378 42.059 0.003 0.000 0.896 121 L HN 0.399 nan 8.230 nan 0.000 0.432 122 Q N -0.064 119.712 119.800 -0.041 0.000 2.181 122 Q HA -0.246 4.094 4.340 -0.001 0.000 0.205 122 Q C 2.040 177.974 176.000 -0.110 0.000 0.980 122 Q CA 1.477 57.258 55.803 -0.037 0.000 0.862 122 Q CB 0.078 28.806 28.738 -0.017 0.000 0.905 122 Q HN 0.530 nan 8.270 nan 0.000 0.429 123 Q N -0.259 119.442 119.800 -0.165 0.000 2.444 123 Q HA -0.002 4.337 4.340 -0.001 0.000 0.206 123 Q C -0.378 175.392 176.000 -0.382 0.000 0.948 123 Q CA 0.383 56.059 55.803 -0.212 0.000 0.946 123 Q CB 0.463 29.091 28.738 -0.182 0.000 1.027 123 Q HN 0.262 nan 8.270 nan 0.000 0.513 124 K N 0.023 120.030 120.400 -0.654 0.000 3.251 124 K HA -0.175 4.145 4.320 -0.001 0.000 0.282 124 K C -0.621 175.142 176.600 -1.396 0.000 1.201 124 K CA 0.467 55.866 56.287 -1.481 0.000 0.827 124 K CB -1.436 30.501 32.500 -0.939 0.000 1.286 124 K HN 0.206 nan 8.250 nan 0.000 0.503 125 R N 0.419 120.439 120.500 -0.800 0.000 3.570 125 R HA 0.116 4.456 4.340 -0.001 0.000 0.233 125 R C 0.764 176.932 176.300 -0.220 0.000 1.492 125 R CA -0.316 55.526 56.100 -0.430 0.000 1.504 125 R CB -0.264 29.897 30.300 -0.232 0.000 1.314 125 R HN 0.280 nan 8.270 nan 0.000 0.687 126 W N 0.561 121.862 121.300 0.002 0.000 2.333 126 W HA -0.188 4.473 4.660 0.000 0.000 0.316 126 W C 1.241 177.771 176.519 0.018 0.000 1.215 126 W CA 0.421 57.775 57.345 0.015 0.000 1.278 126 W CB -0.055 29.426 29.460 0.034 0.000 1.154 126 W HN 0.343 nan 8.180 nan 0.000 0.486 127 D N 0.250 120.792 120.400 0.237 0.000 2.144 127 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 127 D C 1.772 178.123 176.300 0.084 0.000 0.978 127 D CA 1.467 55.552 54.000 0.140 0.000 0.833 127 D CB -0.516 40.343 40.800 0.099 0.000 0.961 127 D HN 0.321 nan 8.370 nan 0.000 0.470 128 E N 0.636 120.864 120.200 0.046 0.000 2.072 128 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 128 E C 2.121 178.738 176.600 0.029 0.000 0.985 128 E CA 0.957 57.367 56.400 0.017 0.000 0.801 128 E CB -0.074 29.615 29.700 -0.017 0.000 0.750 128 E HN 0.200 nan 8.360 nan 0.000 0.452 129 A N 1.690 124.539 122.820 0.048 0.000 1.908 129 A HA -0.191 4.128 4.320 -0.001 0.000 0.218 129 A C 2.437 180.066 177.584 0.075 0.000 1.181 129 A CA 1.850 53.916 52.037 0.048 0.000 0.627 129 A CB -0.805 18.236 19.000 0.069 0.000 0.818 129 A HN 0.303 nan 8.150 nan 0.000 0.445 130 A N -0.782 122.106 122.820 0.114 0.000 1.940 130 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 130 A C 2.236 179.858 177.584 0.064 0.000 1.176 130 A CA 1.855 53.967 52.037 0.125 0.000 0.631 130 A CB -0.875 18.210 19.000 0.142 0.000 0.814 130 A HN 0.411 nan 8.150 nan 0.000 0.446 131 V N 1.007 120.941 119.914 0.035 0.000 2.427 131 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 131 V C 2.476 178.560 176.094 -0.017 0.000 1.051 131 V CA 2.000 64.293 62.300 -0.011 0.000 1.048 131 V CB -0.833 30.983 31.823 -0.012 0.000 0.666 131 V HN 0.753 nan 8.190 nan 0.000 0.456 132 N N 0.261 118.970 118.700 0.015 0.000 2.244 132 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 132 N C 1.834 177.379 175.510 0.059 0.000 1.016 132 N CA 1.188 54.246 53.050 0.014 0.000 0.866 132 N CB -0.024 38.472 38.487 0.014 0.000 0.980 132 N HN 0.433 nan 8.380 nan 0.000 0.430 133 L N 0.719 122.024 121.223 0.136 0.000 2.191 133 L HA -0.072 4.267 4.340 -0.001 0.000 0.212 133 L C 2.453 179.497 176.870 0.290 0.000 1.103 133 L CA 1.022 56.056 54.840 0.323 0.000 0.769 133 L CB -0.315 42.002 42.059 0.428 0.000 0.908 133 L HN 0.151 nan 8.230 nan 0.000 0.438 134 A N -0.524 122.304 122.820 0.014 0.000 2.119 134 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 134 A C 1.273 178.707 177.584 -0.249 0.000 1.153 134 A CA 0.612 52.425 52.037 -0.373 0.000 0.692 134 A CB -0.223 18.341 19.000 -0.726 0.000 0.799 134 A HN 0.249 nan 8.150 nan 0.000 0.458 135 K N 1.964 122.317 120.400 -0.078 0.000 2.480 135 K HA 0.208 4.527 4.320 -0.001 0.000 0.241 135 K C -0.543 176.070 176.600 0.023 0.000 1.261 135 K CA 0.314 56.580 56.287 -0.036 0.000 1.193 135 K CB -0.362 32.110 32.500 -0.046 0.000 1.598 135 K HN 0.514 nan 8.250 nan 0.000 0.278 136 S N -1.031 114.741 115.700 0.121 0.000 2.570 136 S HA 0.264 4.733 4.470 -0.001 0.000 0.270 136 S C 0.560 175.310 174.600 0.248 0.000 1.149 136 S CA -1.161 57.146 58.200 0.178 0.000 0.837 136 S CB 2.078 65.482 63.200 0.339 0.000 1.124 136 S HN 0.500 nan 8.310 nan 0.000 0.465 137 R N -0.080 120.549 120.500 0.215 0.000 2.096 137 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 137 R C 1.823 178.303 176.300 0.301 0.000 1.127 137 R CA 1.980 58.207 56.100 0.212 0.000 0.968 137 R CB -0.483 29.918 30.300 0.170 0.000 0.861 137 R HN 0.802 nan 8.270 nan 0.000 0.440 138 W N 0.695 122.114 121.300 0.199 0.000 2.318 138 W HA -0.313 4.347 4.660 0.000 0.000 0.313 138 W C 1.848 178.490 176.519 0.204 0.000 1.221 138 W CA 1.965 59.441 57.345 0.219 0.000 1.266 138 W CB -0.825 28.827 29.460 0.319 0.000 1.150 138 W HN 0.224 nan 8.180 nan 0.000 0.496 139 Y N 1.435 121.741 120.300 0.011 0.000 2.220 139 Y HA -0.151 4.399 4.550 -0.001 0.000 0.291 139 Y C 2.129 177.938 175.900 -0.152 0.000 1.129 139 Y CA 2.589 60.515 58.100 -0.290 0.000 1.161 139 Y CB -0.928 37.461 38.460 -0.118 0.000 0.997 139 Y HN -0.028 nan 8.280 nan 0.000 0.522 140 N N -0.440 118.325 118.700 0.108 0.000 2.244 140 N HA -0.166 4.573 4.740 -0.001 0.000 0.183 140 N C 1.612 177.079 175.510 -0.072 0.000 1.016 140 N CA 1.358 54.419 53.050 0.018 0.000 0.866 140 N CB -0.047 38.501 38.487 0.102 0.000 0.980 140 N HN 0.375 nan 8.380 nan 0.000 0.430 141 Q N -0.646 119.134 119.800 -0.032 0.000 2.163 141 Q HA 0.063 4.402 4.340 -0.001 0.000 0.198 141 Q C 0.454 176.397 176.000 -0.095 0.000 0.954 141 Q CA 1.040 56.822 55.803 -0.034 0.000 0.851 141 Q CB 0.080 28.844 28.738 0.044 0.000 0.928 141 Q HN 0.431 nan 8.270 nan 0.000 0.459 142 T N -1.871 112.576 114.554 -0.177 0.000 3.504 142 T HA 0.284 4.633 4.350 -0.001 0.000 0.286 142 T C -2.303 172.158 174.700 -0.398 0.000 1.530 142 T CA -1.569 60.406 62.100 -0.207 0.000 1.652 142 T CB 1.290 70.107 68.868 -0.086 0.000 0.895 142 T HN -0.122 nan 8.240 nan 0.000 0.674 143 P HA -0.116 nan 4.420 nan 0.000 0.215 143 P C 1.267 178.286 177.300 -0.469 0.000 1.157 143 P CA 1.200 63.871 63.100 -0.714 0.000 0.868 143 P CB 0.186 31.507 31.700 -0.632 0.000 0.788 144 N N -0.361 118.170 118.700 -0.283 0.000 2.120 144 N HA -0.141 4.598 4.740 -0.001 0.000 0.188 144 N C 1.999 177.406 175.510 -0.172 0.000 1.024 144 N CA 0.919 53.853 53.050 -0.194 0.000 0.852 144 N CB -0.767 37.639 38.487 -0.135 0.000 1.003 144 N HN 0.192 nan 8.380 nan 0.000 0.424 145 R N 0.790 121.197 120.500 -0.155 0.000 2.075 145 R HA 0.030 4.370 4.340 -0.001 0.000 0.232 145 R C 1.954 178.190 176.300 -0.106 0.000 1.126 145 R CA 1.252 57.310 56.100 -0.069 0.000 0.963 145 R CB -0.198 30.114 30.300 0.020 0.000 0.858 145 R HN 0.163 nan 8.270 nan 0.000 0.435 146 A N 1.457 124.053 122.820 -0.374 0.000 1.902 146 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 146 A C 1.995 179.465 177.584 -0.190 0.000 1.181 146 A CA 1.675 53.315 52.037 -0.661 0.000 0.623 146 A CB -0.325 17.856 19.000 -1.366 0.000 0.818 146 A HN 0.359 nan 8.150 nan 0.000 0.443 147 K N -0.508 119.815 120.400 -0.128 0.000 2.063 147 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 147 K C 2.280 178.887 176.600 0.012 0.000 1.048 147 K CA 1.633 57.928 56.287 0.012 0.000 0.928 147 K CB -0.218 32.273 32.500 -0.015 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.439 120.905 120.500 -0.056 0.000 2.081 148 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 148 R C 2.336 178.697 176.300 0.101 0.000 1.131 148 R CA 1.332 57.364 56.100 -0.112 0.000 0.960 148 R CB -0.468 29.575 30.300 -0.429 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.381 121.418 119.914 0.206 0.000 2.358 149 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 149 V C 2.266 178.528 176.094 0.279 0.000 1.047 149 V CA 1.605 64.073 62.300 0.280 0.000 1.035 149 V CB -0.355 31.759 31.823 0.486 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N 0.045 120.839 120.570 0.373 0.000 2.286 150 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 150 I C 2.509 178.779 176.117 0.256 0.000 1.115 150 I CA 1.795 63.341 61.300 0.410 0.000 1.392 150 I CB -0.614 37.572 38.000 0.310 0.000 1.065 150 I HN 0.313 nan 8.210 nan 0.000 0.418 151 T N -0.037 114.603 114.554 0.144 0.000 2.788 151 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 151 T C 1.893 176.605 174.700 0.020 0.000 1.044 151 T CA 1.891 64.035 62.100 0.074 0.000 1.139 151 T CB -0.255 68.633 68.868 0.034 0.000 0.867 151 T HN 0.381 nan 8.240 nan 0.000 0.454 152 T N 1.536 116.090 114.554 -0.001 0.000 2.777 152 T HA -0.017 4.333 4.350 -0.001 0.000 0.266 152 T C 1.537 176.098 174.700 -0.231 0.000 1.040 152 T CA 0.955 62.956 62.100 -0.165 0.000 1.141 152 T CB -0.440 68.300 68.868 -0.213 0.000 0.868 152 T HN 0.270 nan 8.240 nan 0.000 0.444 153 F N 1.263 121.152 119.950 -0.102 0.000 2.186 153 F HA 0.093 4.620 4.527 -0.000 0.000 0.299 153 F C 2.572 178.209 175.800 -0.271 0.000 1.090 153 F CA 0.652 58.550 58.000 -0.169 0.000 1.307 153 F CB -0.329 38.680 39.000 0.016 0.000 1.019 153 F HN -0.028 nan 8.300 nan 0.000 0.489 154 R N -0.192 120.367 120.500 0.098 0.000 2.075 154 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 154 R C 2.156 178.366 176.300 -0.150 0.000 1.126 154 R CA 2.005 58.131 56.100 0.043 0.000 0.963 154 R CB -0.391 29.972 30.300 0.105 0.000 0.858 154 R HN 0.402 nan 8.270 nan 0.000 0.435 155 T N -4.464 109.988 114.554 -0.169 0.000 3.037 155 T HA 0.170 4.519 4.350 -0.001 0.000 0.252 155 T C 1.337 175.850 174.700 -0.311 0.000 1.073 155 T CA 0.594 62.577 62.100 -0.196 0.000 1.091 155 T CB 0.657 69.457 68.868 -0.113 0.000 0.935 155 T HN 0.380 nan 8.240 nan 0.000 0.488 156 G N 1.744 110.298 108.800 -0.411 0.000 2.155 156 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 156 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 156 G C 0.281 174.949 174.900 -0.387 0.000 0.983 156 G CA 0.888 45.722 45.100 -0.443 0.000 0.676 156 G HN 1.232 nan 8.290 nan 0.000 0.528 157 T N -4.502 109.847 114.554 -0.341 0.000 2.910 157 T HA 0.591 4.941 4.350 -0.001 0.000 0.287 157 T C 0.338 174.832 174.700 -0.342 0.000 1.050 157 T CA -0.431 61.492 62.100 -0.294 0.000 1.011 157 T CB 1.365 70.171 68.868 -0.104 0.000 1.195 157 T HN 0.307 nan 8.240 nan 0.000 0.540 158 W N 0.271 121.573 121.300 0.002 0.000 3.325 158 W HA 0.275 4.934 4.660 -0.000 0.000 0.370 158 W C 0.856 177.435 176.519 0.100 0.000 1.169 158 W CA -0.563 56.819 57.345 0.061 0.000 1.874 158 W CB 0.052 29.534 29.460 0.035 0.000 1.076 158 W HN 0.707 nan 8.180 nan 0.000 0.684 159 D N 0.823 121.339 120.400 0.195 0.000 2.182 159 D HA -0.207 4.433 4.640 -0.001 0.000 0.201 159 D C 2.193 178.563 176.300 0.116 0.000 0.986 159 D CA 1.624 55.707 54.000 0.139 0.000 0.847 159 D CB -0.547 40.293 40.800 0.065 0.000 0.942 159 D HN 0.224 nan 8.370 nan 0.000 0.467 160 A N -0.272 122.609 122.820 0.102 0.000 2.121 160 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 160 A C 1.319 178.793 177.584 -0.184 0.000 1.154 160 A CA 0.789 52.787 52.037 -0.065 0.000 0.679 160 A CB -0.610 18.291 19.000 -0.166 0.000 0.795 160 A HN 0.262 nan 8.150 nan 0.000 0.458 161 Y N -0.168 120.204 120.300 0.120 0.000 2.485 161 Y HA 0.242 4.791 4.550 -0.001 0.000 0.260 161 Y C 0.847 176.783 175.900 0.059 0.000 1.173 161 Y CA 0.024 58.184 58.100 0.101 0.000 1.252 161 Y CB 0.177 38.729 38.460 0.154 0.000 1.123 161 Y HN 0.175 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.144 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.341 56.287 0.091 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543