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 2b73_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI 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 0.000 175.753 176.300 -0.911 0.000 1.140 1 M CA 0.000 54.766 55.300 -0.890 0.000 0.988 1 M CB 0.000 31.692 32.600 -1.513 0.000 1.302 2 N N 2.020 120.262 118.700 -0.763 0.000 2.934 2 N HA 0.476 5.215 4.740 -0.001 0.000 0.253 2 N C -0.104 175.241 175.510 -0.275 0.000 1.466 2 N CA -0.698 52.147 53.050 -0.342 0.000 0.858 2 N CB 0.325 38.772 38.487 -0.067 0.000 1.459 2 N HN 0.610 nan 8.380 nan 0.000 0.532 3 I N -0.343 120.189 120.570 -0.062 0.000 2.248 3 I HA -0.056 4.113 4.170 -0.001 0.000 0.248 3 I C 1.068 177.038 176.117 -0.244 0.000 1.107 3 I CA 1.504 62.713 61.300 -0.152 0.000 1.373 3 I CB -0.486 37.387 38.000 -0.212 0.000 1.055 3 I HN 0.605 nan 8.210 nan 0.000 0.418 4 F N 0.943 120.827 119.950 -0.110 0.000 2.113 4 F HA -0.145 4.381 4.527 -0.001 0.000 0.297 4 F C 2.512 178.372 175.800 0.100 0.000 1.103 4 F CA 1.834 59.834 58.000 -0.001 0.000 1.248 4 F CB -0.709 38.257 39.000 -0.056 0.000 0.999 4 F HN 0.110 nan 8.300 nan 0.000 0.475 5 E N -0.267 119.992 120.200 0.098 0.000 2.106 5 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 5 E C 2.198 178.721 176.600 -0.128 0.000 0.984 5 E CA 1.139 57.517 56.400 -0.037 0.000 0.806 5 E CB -0.239 29.367 29.700 -0.157 0.000 0.750 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.720 120.157 119.600 -0.271 0.000 2.066 6 M HA -0.186 4.293 4.480 -0.001 0.000 0.259 6 M C 2.210 178.407 176.300 -0.172 0.000 1.074 6 M CA 1.544 56.592 55.300 -0.421 0.000 1.114 6 M CB -0.073 32.244 32.600 -0.472 0.000 1.306 6 M HN 0.126 nan 8.290 nan 0.000 0.411 7 L N -0.190 120.958 121.223 -0.125 0.000 2.079 7 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 7 L C 2.628 179.434 176.870 -0.107 0.000 1.081 7 L CA 1.368 56.135 54.840 -0.121 0.000 0.752 7 L CB -0.679 41.247 42.059 -0.222 0.000 0.896 7 L HN 0.372 nan 8.230 nan 0.000 0.433 8 R N 0.741 121.199 120.500 -0.069 0.000 2.096 8 R HA -0.145 4.194 4.340 -0.001 0.000 0.235 8 R C 2.012 178.270 176.300 -0.071 0.000 1.127 8 R CA 1.558 57.561 56.100 -0.161 0.000 0.968 8 R CB -0.453 29.794 30.300 -0.087 0.000 0.861 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 I N 0.433 121.004 120.570 0.002 0.000 2.202 9 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 9 I C 1.457 177.625 176.117 0.084 0.000 1.091 9 I CA 1.543 62.884 61.300 0.068 0.000 1.368 9 I CB -0.258 37.854 38.000 0.186 0.000 1.058 9 I HN 0.184 nan 8.210 nan 0.000 0.410 10 D N 0.282 120.755 120.400 0.122 0.000 2.224 10 D HA -0.115 4.524 4.640 -0.001 0.000 0.205 10 D C 2.028 178.377 176.300 0.081 0.000 0.965 10 D CA 1.001 55.078 54.000 0.129 0.000 0.852 10 D CB 0.002 40.912 40.800 0.183 0.000 0.947 10 D HN 0.359 nan 8.370 nan 0.000 0.494 11 E N -0.056 120.167 120.200 0.038 0.000 2.340 11 E HA 0.223 4.572 4.350 -0.001 0.000 0.198 11 E C 1.367 177.973 176.600 0.011 0.000 0.961 11 E CA 0.452 56.888 56.400 0.061 0.000 0.905 11 E CB 0.816 30.556 29.700 0.066 0.000 0.884 11 E HN 0.174 nan 8.360 nan 0.000 0.491 12 G N 1.629 110.403 108.800 -0.044 0.000 2.741 12 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.222 12 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.222 12 G C -0.942 173.899 174.900 -0.097 0.000 1.364 12 G CA -0.118 44.936 45.100 -0.076 0.000 0.866 12 G HN 0.186 nan 8.290 nan 0.000 0.555 13 L N -0.218 120.945 121.223 -0.100 0.000 2.439 13 L HA 0.873 5.212 4.340 -0.001 0.000 0.270 13 L C -0.155 176.668 176.870 -0.079 0.000 0.972 13 L CA -0.655 54.141 54.840 -0.073 0.000 0.836 13 L CB 1.742 43.759 42.059 -0.070 0.000 1.255 13 L HN 0.796 nan 8.230 nan 0.000 0.404 14 R N 5.456 125.937 120.500 -0.032 0.000 2.532 14 R HA 0.477 4.816 4.340 -0.001 0.000 0.297 14 R C 0.018 176.381 176.300 0.106 0.000 0.984 14 R CA -0.700 55.380 56.100 -0.034 0.000 0.884 14 R CB 1.917 32.042 30.300 -0.292 0.000 1.182 14 R HN 0.723 nan 8.270 nan 0.000 0.442 15 L N 1.473 122.737 121.223 0.068 0.000 2.591 15 L HA 0.136 4.475 4.340 -0.001 0.000 0.228 15 L C 0.401 177.327 176.870 0.093 0.000 1.133 15 L CA 0.497 55.382 54.840 0.074 0.000 0.880 15 L CB -0.148 41.934 42.059 0.039 0.000 1.033 15 L HN 0.361 nan 8.230 nan 0.000 0.450 16 K N 0.458 120.936 120.400 0.130 0.000 2.385 16 K HA 0.431 4.750 4.320 -0.001 0.000 0.248 16 K C -0.491 176.242 176.600 0.221 0.000 0.955 16 K CA -0.584 55.781 56.287 0.130 0.000 0.816 16 K CB 1.442 33.998 32.500 0.093 0.000 1.250 16 K HN -0.122 nan 8.250 nan 0.000 0.434 17 I N 4.899 125.561 120.570 0.152 0.000 2.752 17 I HA 0.014 4.183 4.170 -0.001 0.000 0.289 17 I C -0.267 176.006 176.117 0.259 0.000 1.197 17 I CA 0.521 61.904 61.300 0.139 0.000 1.432 17 I CB -0.205 37.809 38.000 0.025 0.000 1.359 17 I HN 0.647 nan 8.210 nan 0.000 0.571 18 Y N 4.530 124.937 120.300 0.177 0.000 2.644 18 Y HA 0.637 5.186 4.550 -0.002 0.000 0.338 18 Y C -1.162 174.848 175.900 0.184 0.000 1.119 18 Y CA -1.616 56.581 58.100 0.163 0.000 1.060 18 Y CB 0.905 39.423 38.460 0.097 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.472 19 K N 2.103 122.630 120.400 0.212 0.000 2.156 19 K HA 0.223 4.542 4.320 -0.001 0.000 0.271 19 K C -0.857 175.824 176.600 0.135 0.000 0.995 19 K CA -0.759 55.533 56.287 0.007 0.000 0.890 19 K CB 1.256 33.706 32.500 -0.083 0.000 1.073 19 K HN 0.859 nan 8.250 nan 0.000 0.454 20 D N 0.405 120.816 120.400 0.018 0.000 2.403 20 D HA -0.052 4.588 4.640 -0.001 0.000 0.278 20 D C 1.102 177.434 176.300 0.053 0.000 1.230 20 D CA -0.166 53.914 54.000 0.133 0.000 1.062 20 D CB -0.191 40.672 40.800 0.105 0.000 1.119 20 D HN 0.531 nan 8.370 nan 0.000 0.557 21 T N -3.484 111.104 114.554 0.055 0.000 3.055 21 T HA -0.025 4.324 4.350 -0.001 0.000 0.265 21 T C 1.010 175.670 174.700 -0.066 0.000 1.111 21 T CA 0.524 62.633 62.100 0.014 0.000 1.118 21 T CB -0.148 68.746 68.868 0.044 0.000 0.909 21 T HN 0.308 nan 8.240 nan 0.000 0.501 22 E N 0.986 121.098 120.200 -0.147 0.000 2.479 22 E HA 0.260 4.609 4.350 -0.001 0.000 0.193 22 E C 1.579 177.829 176.600 -0.583 0.000 1.049 22 E CA 0.519 56.709 56.400 -0.351 0.000 0.870 22 E CB 0.139 29.564 29.700 -0.459 0.000 0.944 22 E HN 0.722 nan 8.360 nan 0.000 0.492 23 G N 1.066 109.621 108.800 -0.408 0.000 2.141 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.231 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.231 23 G C -0.340 174.300 174.900 -0.433 0.000 0.984 23 G CA -0.137 44.727 45.100 -0.392 0.000 0.660 23 G HN 0.128 nan 8.290 nan 0.000 0.525 24 Y N -0.028 120.159 120.300 -0.188 0.000 2.323 24 Y HA 0.621 5.170 4.550 -0.001 0.000 0.331 24 Y C 0.770 176.517 175.900 -0.255 0.000 1.092 24 Y CA -2.112 55.849 58.100 -0.231 0.000 1.150 24 Y CB 0.426 38.815 38.460 -0.119 0.000 1.200 24 Y HN 0.168 nan 8.280 nan 0.000 0.472 25 Y N 1.629 121.983 120.300 0.089 0.000 2.721 25 Y HA 0.197 4.746 4.550 -0.002 0.000 0.329 25 Y C 0.714 176.536 175.900 -0.131 0.000 1.211 25 Y CA 0.323 58.396 58.100 -0.045 0.000 1.512 25 Y CB -0.077 38.373 38.460 -0.017 0.000 1.249 25 Y HN 0.492 nan 8.280 nan 0.000 0.549 26 T N 4.694 119.156 114.554 -0.153 0.000 2.883 26 T HA 0.704 5.053 4.350 -0.001 0.000 0.301 26 T C -1.165 173.272 174.700 -0.438 0.000 1.158 26 T CA -0.708 61.176 62.100 -0.361 0.000 1.007 26 T CB 2.027 70.527 68.868 -0.614 0.000 1.186 26 T HN 0.514 nan 8.240 nan 0.000 0.499 27 I N -0.086 120.421 120.570 -0.104 0.000 3.102 27 I HA 0.613 4.782 4.170 -0.001 0.000 0.310 27 I C 0.577 176.870 176.117 0.293 0.000 1.246 27 I CA 0.298 61.684 61.300 0.142 0.000 0.979 27 I CB 1.715 39.792 38.000 0.128 0.000 1.267 27 I HN 0.917 nan 8.210 nan 0.000 0.451 28 G N 4.480 113.465 108.800 0.309 0.000 2.531 28 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.274 28 G C -0.138 174.878 174.900 0.194 0.000 1.159 28 G CA 0.215 45.437 45.100 0.203 0.000 0.969 28 G HN 0.710 nan 8.290 nan 0.000 0.554 29 I N 2.831 123.474 120.570 0.122 0.000 2.325 29 I HA 0.460 4.629 4.170 -0.001 0.000 0.285 29 I C 1.450 177.714 176.117 0.245 0.000 1.128 29 I CA 0.831 62.126 61.300 -0.007 0.000 1.261 29 I CB 0.093 37.765 38.000 -0.546 0.000 1.529 29 I HN 1.811 nan 8.210 nan 0.000 0.557 30 G N 2.803 111.805 108.800 0.337 0.000 2.198 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G C 0.165 175.234 174.900 0.281 0.000 1.025 30 G CA 0.016 45.348 45.100 0.388 0.000 0.769 30 G HN 0.745 nan 8.290 nan 0.000 0.507 31 H N -0.346 118.823 119.070 0.166 0.000 2.911 31 H HA 0.511 5.067 4.556 -0.001 0.000 0.273 31 H C 0.698 176.023 175.328 -0.006 0.000 1.157 31 H CA -0.762 55.325 56.048 0.065 0.000 1.402 31 H CB 0.332 30.148 29.762 0.090 0.000 1.463 31 H HN 0.398 nan 8.280 nan 0.000 0.475 32 L N 5.594 126.576 121.223 -0.401 0.000 2.462 32 L HA 0.074 4.414 4.340 -0.001 0.000 0.272 32 L C -0.148 176.545 176.870 -0.295 0.000 1.166 32 L CA 0.439 55.117 54.840 -0.270 0.000 0.880 32 L CB 0.294 42.211 42.059 -0.236 0.000 1.142 32 L HN 0.841 nan 8.230 nan 0.000 0.473 33 L N 3.093 124.267 121.223 -0.082 0.000 2.189 33 L HA 0.236 4.575 4.340 -0.001 0.000 0.199 33 L C 0.816 177.671 176.870 -0.025 0.000 1.074 33 L CA 0.823 55.666 54.840 0.004 0.000 0.783 33 L CB -0.075 42.027 42.059 0.072 0.000 0.955 33 L HN 0.801 nan 8.230 nan 0.000 0.460 34 T N -1.777 112.767 114.554 -0.017 0.000 2.957 34 T HA 0.197 4.546 4.350 -0.001 0.000 0.336 34 T C -0.332 174.304 174.700 -0.108 0.000 1.462 34 T CA -0.668 61.404 62.100 -0.046 0.000 1.073 34 T CB 1.458 70.341 68.868 0.025 0.000 1.319 34 T HN 0.014 nan 8.240 nan 0.000 0.485 35 K N 1.294 121.537 120.400 -0.262 0.000 2.444 35 K HA 0.170 4.489 4.320 -0.001 0.000 0.193 35 K C 0.934 177.487 176.600 -0.079 0.000 1.024 35 K CA -0.079 55.925 56.287 -0.472 0.000 1.077 35 K CB 0.266 32.321 32.500 -0.743 0.000 0.833 35 K HN 0.423 nan 8.250 nan 0.000 0.517 36 S N 1.916 117.620 115.700 0.008 0.000 2.562 36 S HA 0.100 4.569 4.470 -0.001 0.000 0.281 36 S C -1.936 172.766 174.600 0.169 0.000 1.333 36 S CA -1.360 56.887 58.200 0.078 0.000 1.052 36 S CB 0.780 64.018 63.200 0.064 0.000 0.884 36 S HN -0.070 nan 8.310 nan 0.000 0.506 37 P HA 0.089 nan 4.420 nan 0.000 0.242 37 P C -0.255 177.222 177.300 0.296 0.000 1.197 37 P CA 0.234 63.433 63.100 0.165 0.000 0.765 37 P CB 0.149 31.906 31.700 0.095 0.000 0.936 38 S N 0.237 116.090 115.700 0.255 0.000 2.452 38 S HA 0.189 4.658 4.470 -0.001 0.000 0.284 38 S C 0.972 175.617 174.600 0.075 0.000 1.171 38 S CA -0.668 57.632 58.200 0.167 0.000 1.064 38 S CB 0.111 63.355 63.200 0.074 0.000 0.967 38 S HN -0.104 nan 8.310 nan 0.000 0.484 39 L N 6.046 127.215 121.223 -0.091 0.000 2.201 39 L HA 0.047 4.386 4.340 -0.001 0.000 0.212 39 L C 1.847 178.551 176.870 -0.278 0.000 1.105 39 L CA 1.707 56.240 54.840 -0.511 0.000 0.775 39 L CB -0.622 41.209 42.059 -0.379 0.000 0.913 39 L HN 0.655 nan 8.230 nan 0.000 0.440 40 N N 0.083 118.709 118.700 -0.123 0.000 2.142 40 N HA -0.096 4.643 4.740 -0.001 0.000 0.186 40 N C 1.862 177.331 175.510 -0.067 0.000 1.023 40 N CA 1.427 54.429 53.050 -0.080 0.000 0.852 40 N CB -0.306 38.158 38.487 -0.038 0.000 0.998 40 N HN 0.479 nan 8.380 nan 0.000 0.424 41 A N 1.167 123.961 122.820 -0.043 0.000 1.940 41 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 41 A C 2.366 179.927 177.584 -0.038 0.000 1.176 41 A CA 2.049 54.074 52.037 -0.020 0.000 0.631 41 A CB -0.716 18.294 19.000 0.017 0.000 0.814 41 A HN 0.341 nan 8.150 nan 0.000 0.446 42 A N -0.396 122.363 122.820 -0.101 0.000 1.873 42 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 42 A C 2.113 179.638 177.584 -0.099 0.000 1.186 42 A CA 1.721 53.688 52.037 -0.116 0.000 0.616 42 A CB -0.406 18.385 19.000 -0.348 0.000 0.823 42 A HN 0.529 nan 8.150 nan 0.000 0.442 43 K N -0.173 120.150 120.400 -0.128 0.000 2.057 43 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 43 K C 2.449 179.022 176.600 -0.045 0.000 1.049 43 K CA 1.521 57.758 56.287 -0.083 0.000 0.931 43 K CB -0.192 32.256 32.500 -0.086 0.000 0.714 43 K HN 0.522 nan 8.250 nan 0.000 0.440 44 S N 0.882 116.559 115.700 -0.039 0.000 2.387 44 S HA -0.116 4.353 4.470 -0.001 0.000 0.226 44 S C 1.799 176.393 174.600 -0.010 0.000 1.026 44 S CA 0.945 59.133 58.200 -0.021 0.000 0.972 44 S CB -0.053 63.136 63.200 -0.018 0.000 0.814 44 S HN 0.161 nan 8.310 nan 0.000 0.477 45 E N 0.994 121.191 120.200 -0.006 0.000 2.106 45 E HA -0.068 4.282 4.350 -0.001 0.000 0.192 45 E C 2.042 178.656 176.600 0.024 0.000 0.984 45 E CA 0.825 57.233 56.400 0.013 0.000 0.806 45 E CB -0.627 29.086 29.700 0.022 0.000 0.750 45 E HN 0.505 nan 8.360 nan 0.000 0.458 46 L N 1.839 123.071 121.223 0.014 0.000 2.042 46 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 46 L C 1.535 178.403 176.870 -0.003 0.000 1.076 46 L CA 1.898 56.745 54.840 0.011 0.000 0.749 46 L CB -0.445 41.616 42.059 0.002 0.000 0.893 46 L HN -0.079 nan 8.230 nan 0.000 0.432 47 D N -0.452 119.944 120.400 -0.006 0.000 2.117 47 D HA -0.220 4.419 4.640 -0.001 0.000 0.197 47 D C 2.130 178.427 176.300 -0.006 0.000 0.987 47 D CA 1.401 55.397 54.000 -0.008 0.000 0.829 47 D CB -0.091 40.704 40.800 -0.009 0.000 0.961 47 D HN 0.379 nan 8.370 nan 0.000 0.460 48 K N 0.751 121.150 120.400 -0.002 0.000 2.032 48 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 48 K C 1.993 178.594 176.600 0.001 0.000 1.048 48 K CA 1.562 57.850 56.287 0.001 0.000 0.927 48 K CB -0.112 32.392 32.500 0.006 0.000 0.712 48 K HN 0.034 nan 8.250 nan 0.000 0.441 49 A N 0.851 123.672 122.820 0.001 0.000 1.933 49 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 49 A C 1.975 179.537 177.584 -0.037 0.000 1.175 49 A CA 1.393 53.419 52.037 -0.018 0.000 0.628 49 A CB -0.327 18.648 19.000 -0.043 0.000 0.814 49 A HN 0.346 nan 8.150 nan 0.000 0.444 50 I N -1.969 118.583 120.570 -0.029 0.000 3.265 50 I HA 0.145 4.314 4.170 -0.001 0.000 0.282 50 I C 1.756 177.865 176.117 -0.014 0.000 1.207 50 I CA 1.332 62.617 61.300 -0.026 0.000 1.449 50 I CB -1.166 36.821 38.000 -0.021 0.000 1.121 50 I HN 0.524 nan 8.210 nan 0.000 0.442 51 G N 2.844 111.638 108.800 -0.010 0.000 2.142 51 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.225 51 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.225 51 G C 0.354 175.251 174.900 -0.005 0.000 1.015 51 G CA 0.498 45.594 45.100 -0.006 0.000 0.716 51 G HN 0.589 nan 8.290 nan 0.000 0.508 52 R N -2.082 118.415 120.500 -0.006 0.000 2.762 52 R HA 0.553 4.892 4.340 -0.001 0.000 0.271 52 R C -0.993 175.304 176.300 -0.005 0.000 1.038 52 R CA -0.918 55.179 56.100 -0.005 0.000 0.906 52 R CB 0.250 30.548 30.300 -0.004 0.000 1.259 52 R HN 0.032 nan 8.270 nan 0.000 0.457 53 N N 0.106 118.803 118.700 -0.005 0.000 2.415 53 N HA 0.096 4.835 4.740 -0.001 0.000 0.246 53 N C 0.317 175.824 175.510 -0.005 0.000 1.078 53 N CA 0.006 53.052 53.050 -0.006 0.000 0.942 53 N CB 1.344 39.828 38.487 -0.005 0.000 1.140 53 N HN 0.671 nan 8.380 nan 0.000 0.501 54 T N -0.036 114.514 114.554 -0.007 0.000 3.040 54 T HA 0.054 4.403 4.350 -0.001 0.000 0.252 54 T C 0.841 175.538 174.700 -0.004 0.000 1.064 54 T CA -0.126 61.971 62.100 -0.004 0.000 1.110 54 T CB -0.119 68.747 68.868 -0.003 0.000 0.921 54 T HN 0.501 nan 8.240 nan 0.000 0.480 55 N N 1.489 120.183 118.700 -0.010 0.000 2.714 55 N HA -0.162 4.578 4.740 -0.001 0.000 0.252 55 N C 0.970 176.474 175.510 -0.011 0.000 1.014 55 N CA 1.301 54.343 53.050 -0.012 0.000 0.735 55 N CB -1.576 36.907 38.487 -0.007 0.000 0.924 55 N HN 1.102 nan 8.380 nan 0.000 0.540 56 G N -2.683 106.108 108.800 -0.014 0.000 2.162 56 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 56 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 56 G C -0.032 174.877 174.900 0.016 0.000 0.976 56 G CA 0.482 45.576 45.100 -0.010 0.000 0.655 56 G HN 0.886 nan 8.290 nan 0.000 0.533 57 V N 1.448 121.372 119.914 0.016 0.000 2.789 57 V HA 0.820 4.939 4.120 -0.001 0.000 0.311 57 V C 0.372 176.479 176.094 0.022 0.000 1.073 57 V CA -0.388 61.927 62.300 0.026 0.000 0.921 57 V CB 1.987 33.822 31.823 0.020 0.000 1.009 57 V HN 0.813 nan 8.190 nan 0.000 0.426 58 I N 0.569 121.157 120.570 0.030 0.000 3.174 58 I HA 0.905 5.074 4.170 -0.001 0.000 0.313 58 I C 0.115 176.247 176.117 0.024 0.000 1.155 58 I CA -0.598 60.717 61.300 0.024 0.000 0.977 58 I CB 2.586 40.601 38.000 0.025 0.000 1.248 58 I HN 0.672 nan 8.210 nan 0.000 0.453 59 T N -0.891 113.674 114.554 0.019 0.000 2.897 59 T HA 0.355 4.704 4.350 -0.001 0.000 0.278 59 T C 0.740 175.454 174.700 0.023 0.000 0.981 59 T CA -0.449 61.661 62.100 0.018 0.000 0.973 59 T CB 1.794 70.670 68.868 0.013 0.000 1.092 59 T HN 0.886 nan 8.240 nan 0.000 0.543 60 K N 0.063 120.475 120.400 0.020 0.000 2.026 60 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 60 K C 1.630 178.249 176.600 0.031 0.000 1.048 60 K CA 1.908 58.209 56.287 0.022 0.000 0.929 60 K CB -0.432 32.076 32.500 0.014 0.000 0.713 60 K HN 0.619 nan 8.250 nan 0.000 0.439 61 D N 0.690 121.104 120.400 0.023 0.000 2.116 61 D HA -0.183 4.456 4.640 -0.001 0.000 0.193 61 D C 1.719 178.039 176.300 0.034 0.000 0.998 61 D CA 1.473 55.488 54.000 0.025 0.000 0.836 61 D CB -0.102 40.707 40.800 0.014 0.000 0.951 61 D HN 0.372 nan 8.370 nan 0.000 0.449 62 E N 0.120 120.337 120.200 0.027 0.000 2.072 62 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 62 E C 2.112 178.735 176.600 0.038 0.000 0.985 62 E CA 0.954 57.368 56.400 0.023 0.000 0.801 62 E CB -0.080 29.627 29.700 0.011 0.000 0.750 62 E HN 0.233 nan 8.360 nan 0.000 0.452 63 A N 1.329 124.181 122.820 0.052 0.000 1.902 63 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 63 A C 1.900 179.569 177.584 0.141 0.000 1.181 63 A CA 1.503 53.587 52.037 0.078 0.000 0.623 63 A CB -0.365 18.674 19.000 0.065 0.000 0.818 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 E N -0.751 119.532 120.200 0.138 0.000 2.208 64 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 64 E C 2.031 178.758 176.600 0.211 0.000 0.988 64 E CA 1.004 57.537 56.400 0.221 0.000 0.828 64 E CB -0.041 29.747 29.700 0.147 0.000 0.763 64 E HN 0.667 nan 8.360 nan 0.000 0.478 65 K N 1.089 121.563 120.400 0.123 0.000 2.025 65 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 65 K C 2.101 178.764 176.600 0.105 0.000 1.049 65 K CA 0.771 57.112 56.287 0.089 0.000 0.933 65 K CB -0.015 32.510 32.500 0.041 0.000 0.714 65 K HN 0.056 nan 8.250 nan 0.000 0.438 66 L N 0.460 121.732 121.223 0.082 0.000 2.043 66 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 66 L C 2.522 179.554 176.870 0.270 0.000 1.075 66 L CA 1.226 56.101 54.840 0.058 0.000 0.752 66 L CB -0.629 41.347 42.059 -0.139 0.000 0.891 66 L HN 0.225 nan 8.230 nan 0.000 0.432 67 F N 1.547 121.603 119.950 0.177 0.000 2.069 67 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 67 F C 2.480 178.478 175.800 0.330 0.000 1.113 67 F CA 1.545 59.719 58.000 0.289 0.000 1.214 67 F CB -0.654 38.500 39.000 0.256 0.000 0.978 67 F HN 0.116 nan 8.300 nan 0.000 0.474 68 N N 0.602 119.431 118.700 0.215 0.000 2.061 68 N HA -0.224 4.515 4.740 -0.001 0.000 0.193 68 N C 1.852 177.437 175.510 0.125 0.000 1.030 68 N CA 1.850 54.995 53.050 0.158 0.000 0.856 68 N CB -0.632 37.912 38.487 0.095 0.000 1.023 68 N HN 0.541 nan 8.380 nan 0.000 0.424 69 Q N 0.274 120.148 119.800 0.123 0.000 2.084 69 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 69 Q C 1.127 177.191 176.000 0.108 0.000 0.978 69 Q CA 1.088 56.949 55.803 0.097 0.000 0.844 69 Q CB 0.001 28.789 28.738 0.083 0.000 0.898 69 Q HN 0.344 nan 8.270 nan 0.000 0.426 70 D N -0.127 120.380 120.400 0.179 0.000 2.144 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 70 D C 1.979 178.389 176.300 0.184 0.000 0.978 70 D CA 0.778 54.880 54.000 0.170 0.000 0.833 70 D CB -0.046 40.903 40.800 0.249 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 1.028 121.021 119.914 0.132 0.000 2.307 71 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 71 V C 2.123 178.191 176.094 -0.044 0.000 1.045 71 V CA 1.760 64.020 62.300 -0.066 0.000 1.024 71 V CB -0.442 30.997 31.823 -0.639 0.000 0.651 71 V HN 0.061 nan 8.190 nan 0.000 0.449 72 D N 0.232 120.630 120.400 -0.002 0.000 2.092 72 D HA -0.174 4.465 4.640 -0.001 0.000 0.193 72 D C 2.159 178.459 176.300 -0.000 0.000 0.994 72 D CA 1.703 55.710 54.000 0.013 0.000 0.828 72 D CB -0.241 40.584 40.800 0.041 0.000 0.963 72 D HN 0.357 nan 8.370 nan 0.000 0.450 73 A N 0.466 123.293 122.820 0.011 0.000 1.908 73 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 73 A C 2.353 179.920 177.584 -0.028 0.000 1.181 73 A CA 2.572 54.603 52.037 -0.009 0.000 0.627 73 A CB -1.126 17.869 19.000 -0.009 0.000 0.818 73 A HN 0.323 nan 8.150 nan 0.000 0.445 74 A N -0.584 122.230 122.820 -0.010 0.000 1.865 74 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 74 A C 2.254 179.799 177.584 -0.064 0.000 1.191 74 A CA 1.915 53.945 52.037 -0.012 0.000 0.623 74 A CB -1.114 17.938 19.000 0.085 0.000 0.826 74 A HN 0.440 nan 8.150 nan 0.000 0.444 75 V N 0.049 119.918 119.914 -0.076 0.000 2.252 75 V HA -0.318 3.802 4.120 -0.001 0.000 0.249 75 V C 2.674 178.670 176.094 -0.164 0.000 1.056 75 V CA 2.456 64.667 62.300 -0.148 0.000 1.022 75 V CB -0.831 30.939 31.823 -0.087 0.000 0.641 75 V HN 0.534 nan 8.190 nan 0.000 0.445 76 R N -0.125 120.319 120.500 -0.094 0.000 2.115 76 R HA -0.075 4.264 4.340 -0.001 0.000 0.230 76 R C 2.431 178.681 176.300 -0.083 0.000 1.111 76 R CA 1.247 57.300 56.100 -0.078 0.000 0.976 76 R CB -0.702 29.572 30.300 -0.043 0.000 0.870 76 R HN 0.614 nan 8.270 nan 0.000 0.445 77 G N 1.022 109.774 108.800 -0.081 0.000 2.408 77 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 77 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 77 G C 1.422 176.267 174.900 -0.093 0.000 1.150 77 G CA 0.380 45.436 45.100 -0.074 0.000 0.776 77 G HN 0.145 nan 8.290 nan 0.000 0.542 78 I N 0.417 120.901 120.570 -0.144 0.000 2.179 78 I HA -0.131 4.038 4.170 -0.001 0.000 0.242 78 I C 2.605 178.615 176.117 -0.178 0.000 1.088 78 I CA 0.835 62.021 61.300 -0.189 0.000 1.357 78 I CB -0.151 37.627 38.000 -0.371 0.000 1.051 78 I HN 0.109 nan 8.210 nan 0.000 0.409 79 L N -0.080 121.022 121.223 -0.202 0.000 2.201 79 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 79 L C 2.437 179.268 176.870 -0.065 0.000 1.105 79 L CA 1.042 55.805 54.840 -0.129 0.000 0.775 79 L CB -0.495 41.494 42.059 -0.116 0.000 0.913 79 L HN 0.190 nan 8.230 nan 0.000 0.440 80 R N -0.535 119.928 120.500 -0.062 0.000 2.276 80 R HA 0.048 4.387 4.340 -0.001 0.000 0.196 80 R C 0.694 176.976 176.300 -0.030 0.000 0.961 80 R CA -0.110 55.968 56.100 -0.038 0.000 1.024 80 R CB 0.006 30.285 30.300 -0.035 0.000 0.940 80 R HN 0.238 nan 8.270 nan 0.000 0.480 81 N N 0.624 119.302 118.700 -0.036 0.000 2.434 81 N HA 0.084 4.823 4.740 -0.001 0.000 0.272 81 N C 0.242 175.746 175.510 -0.010 0.000 1.040 81 N CA 0.093 53.130 53.050 -0.023 0.000 0.956 81 N CB 1.777 40.249 38.487 -0.026 0.000 1.108 81 N HN 0.019 nan 8.380 nan 0.000 0.481 82 A N 4.106 126.924 122.820 -0.003 0.000 2.119 82 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 82 A C 1.923 179.513 177.584 0.010 0.000 1.152 82 A CA 1.067 53.106 52.037 0.004 0.000 0.708 82 A CB 0.044 19.045 19.000 0.003 0.000 0.805 82 A HN 0.757 nan 8.150 nan 0.000 0.460 83 K N -0.729 119.677 120.400 0.011 0.000 2.211 83 K HA 0.267 4.587 4.320 -0.001 0.000 0.201 83 K C 1.598 178.215 176.600 0.028 0.000 1.052 83 K CA 0.458 56.756 56.287 0.018 0.000 0.973 83 K CB -0.041 32.470 32.500 0.018 0.000 0.766 83 K HN 0.424 nan 8.250 nan 0.000 0.466 84 L N 0.595 121.833 121.223 0.024 0.000 2.162 84 L HA -0.025 4.314 4.340 -0.001 0.000 0.205 84 L C 2.420 179.330 176.870 0.067 0.000 1.086 84 L CA 0.853 55.716 54.840 0.038 0.000 0.778 84 L CB -0.294 41.769 42.059 0.007 0.000 0.928 84 L HN 0.110 nan 8.230 nan 0.000 0.446 85 K N 0.957 121.380 120.400 0.039 0.000 2.032 85 K HA -0.150 4.170 4.320 -0.001 0.000 0.209 85 K C -0.560 176.109 176.600 0.115 0.000 1.048 85 K CA 1.575 57.898 56.287 0.060 0.000 0.927 85 K CB -0.804 31.710 32.500 0.022 0.000 0.712 85 K HN 0.153 nan 8.250 nan 0.000 0.441 86 P HA -0.109 nan 4.420 nan 0.000 0.218 86 P C 1.447 178.802 177.300 0.091 0.000 1.149 86 P CA 1.002 64.147 63.100 0.075 0.000 0.817 86 P CB -0.006 31.721 31.700 0.045 0.000 0.785 87 V N -0.929 119.046 119.914 0.101 0.000 2.358 87 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 87 V C 2.596 178.787 176.094 0.162 0.000 1.047 87 V CA 1.628 63.992 62.300 0.107 0.000 1.035 87 V CB -1.596 30.280 31.823 0.088 0.000 0.658 87 V HN -0.019 nan 8.190 nan 0.000 0.452 88 Y N 1.483 121.819 120.300 0.060 0.000 2.181 88 Y HA -0.241 4.308 4.550 -0.003 0.000 0.288 88 Y C 2.382 178.319 175.900 0.061 0.000 1.146 88 Y CA 2.025 60.166 58.100 0.069 0.000 1.164 88 Y CB -0.268 38.222 38.460 0.049 0.000 0.982 88 Y HN 0.288 nan 8.280 nan 0.000 0.515 89 D N -0.624 119.899 120.400 0.206 0.000 2.149 89 D HA -0.193 4.446 4.640 -0.001 0.000 0.198 89 D C 2.444 178.763 176.300 0.032 0.000 0.990 89 D CA 1.680 55.743 54.000 0.104 0.000 0.839 89 D CB -0.532 40.336 40.800 0.113 0.000 0.948 89 D HN 0.489 nan 8.370 nan 0.000 0.460 90 S N -0.352 115.377 115.700 0.048 0.000 2.447 90 S HA -0.071 4.398 4.470 -0.001 0.000 0.233 90 S C 1.084 175.720 174.600 0.059 0.000 1.006 90 S CA 0.146 58.375 58.200 0.048 0.000 0.957 90 S CB -0.326 62.907 63.200 0.054 0.000 0.773 90 S HN 0.135 nan 8.310 nan 0.000 0.507 91 L N 3.094 124.334 121.223 0.027 0.000 2.418 91 L HA 0.319 4.658 4.340 -0.001 0.000 0.265 91 L C 0.720 177.555 176.870 -0.058 0.000 1.143 91 L CA -0.836 54.024 54.840 0.035 0.000 0.809 91 L CB 0.443 42.499 42.059 -0.005 0.000 1.124 91 L HN 0.422 nan 8.230 nan 0.000 0.456 92 D N 1.469 121.840 120.400 -0.049 0.000 2.393 92 D HA 0.057 4.696 4.640 -0.001 0.000 0.246 92 D C 0.756 176.959 176.300 -0.161 0.000 1.275 92 D CA -0.130 53.813 54.000 -0.095 0.000 0.979 92 D CB 1.184 41.923 40.800 -0.101 0.000 1.101 92 D HN 0.557 nan 8.370 nan 0.000 0.505 93 A N 0.207 122.945 122.820 -0.136 0.000 1.930 93 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 93 A C 2.387 179.872 177.584 -0.164 0.000 1.175 93 A CA 1.250 53.215 52.037 -0.119 0.000 0.627 93 A CB -0.789 18.188 19.000 -0.038 0.000 0.815 93 A HN 0.415 nan 8.150 nan 0.000 0.443 94 V N 0.055 119.805 119.914 -0.274 0.000 2.307 94 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 94 V C 2.568 178.324 176.094 -0.563 0.000 1.045 94 V CA 2.089 64.054 62.300 -0.558 0.000 1.024 94 V CB -0.824 30.532 31.823 -0.780 0.000 0.651 94 V HN 0.511 nan 8.190 nan 0.000 0.449 95 R N -0.194 120.049 120.500 -0.428 0.000 2.115 95 R HA -0.047 4.292 4.340 -0.001 0.000 0.226 95 R C 2.514 178.658 176.300 -0.261 0.000 1.100 95 R CA 0.915 56.790 56.100 -0.376 0.000 0.980 95 R CB -0.329 29.856 30.300 -0.193 0.000 0.875 95 R HN 0.476 nan 8.270 nan 0.000 0.445 96 R N 0.656 121.017 120.500 -0.232 0.000 2.103 96 R HA -0.150 4.190 4.340 -0.001 0.000 0.242 96 R C 2.346 178.610 176.300 -0.060 0.000 1.142 96 R CA 1.631 57.594 56.100 -0.229 0.000 0.960 96 R CB -0.453 29.569 30.300 -0.464 0.000 0.858 96 R HN 0.211 nan 8.270 nan 0.000 0.439 97 A N 1.136 123.886 122.820 -0.117 0.000 1.940 97 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 97 A C 2.373 179.869 177.584 -0.147 0.000 1.176 97 A CA 1.717 53.722 52.037 -0.053 0.000 0.631 97 A CB -0.625 18.437 19.000 0.104 0.000 0.814 97 A HN 0.424 nan 8.150 nan 0.000 0.446 98 A N -0.143 122.449 122.820 -0.381 0.000 1.902 98 A HA 0.147 4.467 4.320 -0.001 0.000 0.217 98 A C 2.499 179.885 177.584 -0.329 0.000 1.181 98 A CA 2.085 53.767 52.037 -0.591 0.000 0.623 98 A CB -0.988 17.109 19.000 -1.505 0.000 0.818 98 A HN 1.072 nan 8.150 nan 0.000 0.443 99 A N -0.089 122.684 122.820 -0.079 0.000 1.933 99 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 99 A C 2.105 179.765 177.584 0.128 0.000 1.175 99 A CA 1.534 53.719 52.037 0.246 0.000 0.628 99 A CB -0.580 18.660 19.000 0.401 0.000 0.814 99 A HN 0.514 nan 8.150 nan 0.000 0.444 100 I N -0.259 120.373 120.570 0.103 0.000 2.252 100 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 100 I C 2.489 178.645 176.117 0.064 0.000 1.102 100 I CA 1.165 62.508 61.300 0.070 0.000 1.385 100 I CB -0.491 37.535 38.000 0.043 0.000 1.064 100 I HN 0.396 nan 8.210 nan 0.000 0.414 101 N N 1.596 120.306 118.700 0.018 0.000 2.036 101 N HA -0.227 4.512 4.740 -0.001 0.000 0.195 101 N C 1.965 177.541 175.510 0.110 0.000 1.037 101 N CA 1.939 55.014 53.050 0.041 0.000 0.855 101 N CB -0.157 38.348 38.487 0.030 0.000 1.033 101 N HN 0.267 nan 8.380 nan 0.000 0.423 102 M N -0.034 119.584 119.600 0.031 0.000 2.080 102 M HA -0.160 4.319 4.480 -0.001 0.000 0.260 102 M C 2.259 178.506 176.300 -0.088 0.000 1.068 102 M CA 1.258 56.486 55.300 -0.121 0.000 1.109 102 M CB -0.282 32.142 32.600 -0.293 0.000 1.342 102 M HN -0.022 nan 8.290 nan 0.000 0.405 103 V N -0.215 119.689 119.914 -0.015 0.000 2.358 103 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 103 V C 2.110 178.234 176.094 0.050 0.000 1.047 103 V CA 1.777 64.072 62.300 -0.008 0.000 1.035 103 V CB -0.769 31.050 31.823 -0.006 0.000 0.658 103 V HN 0.348 nan 8.190 nan 0.000 0.452 104 F N 0.783 120.714 119.950 -0.032 0.000 2.091 104 F HA -0.303 4.223 4.527 -0.002 0.000 0.299 104 F C 2.601 178.415 175.800 0.023 0.000 1.103 104 F CA 2.549 60.551 58.000 0.004 0.000 1.228 104 F CB -0.233 38.785 39.000 0.029 0.000 0.984 104 F HN 0.160 nan 8.300 nan 0.000 0.477 105 Q N -0.129 119.851 119.800 0.300 0.000 2.096 105 Q HA -0.159 4.180 4.340 -0.001 0.000 0.197 105 Q C 1.917 177.967 176.000 0.084 0.000 0.964 105 Q CA 1.855 57.797 55.803 0.231 0.000 0.838 105 Q CB -0.055 28.847 28.738 0.274 0.000 0.906 105 Q HN 0.642 nan 8.270 nan 0.000 0.444 106 M N -2.708 116.897 119.600 0.008 0.000 2.300 106 M HA 0.412 4.891 4.480 -0.001 0.000 0.313 106 M C 0.320 176.603 176.300 -0.028 0.000 0.988 106 M CA 0.501 55.797 55.300 -0.006 0.000 1.012 106 M CB 1.689 34.260 32.600 -0.049 0.000 1.586 106 M HN 0.104 nan 8.290 nan 0.000 0.562 107 G N 2.110 110.880 108.800 -0.051 0.000 2.730 107 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.686 107 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.686 107 G C -0.094 174.778 174.900 -0.046 0.000 1.343 107 G CA 0.064 45.130 45.100 -0.056 0.000 0.826 107 G HN 0.566 nan 8.290 nan 0.000 0.582 108 E N -0.624 119.550 120.200 -0.044 0.000 2.110 108 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 108 E C 2.320 178.911 176.600 -0.015 0.000 0.988 108 E CA 2.024 58.402 56.400 -0.035 0.000 0.804 108 E CB -0.197 29.479 29.700 -0.039 0.000 0.745 108 E HN 0.592 nan 8.360 nan 0.000 0.458 109 T N -0.148 114.401 114.554 -0.009 0.000 2.857 109 T HA -0.040 4.309 4.350 -0.001 0.000 0.266 109 T C 1.708 176.431 174.700 0.038 0.000 1.048 109 T CA 1.017 63.122 62.100 0.010 0.000 1.139 109 T CB -0.449 68.421 68.868 0.004 0.000 0.874 109 T HN 0.387 nan 8.240 nan 0.000 0.455 110 G N 1.373 110.196 108.800 0.039 0.000 2.421 110 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G C 1.688 176.687 174.900 0.164 0.000 1.171 110 G CA 1.009 46.166 45.100 0.095 0.000 0.775 110 G HN 0.434 nan 8.290 nan 0.000 0.543 111 V N 1.711 121.637 119.914 0.022 0.000 2.295 111 V HA -0.106 4.013 4.120 -0.001 0.000 0.246 111 V C 3.323 179.487 176.094 0.117 0.000 1.049 111 V CA 1.863 64.132 62.300 -0.051 0.000 1.024 111 V CB -1.036 30.689 31.823 -0.165 0.000 0.648 111 V HN 0.461 nan 8.190 nan 0.000 0.447 112 A N 0.786 123.651 122.820 0.074 0.000 2.139 112 A HA -0.122 4.197 4.320 -0.001 0.000 0.221 112 A C 2.251 179.897 177.584 0.102 0.000 1.159 112 A CA 1.689 53.770 52.037 0.073 0.000 0.662 112 A CB -1.035 17.986 19.000 0.035 0.000 0.796 112 A HN 0.585 nan 8.150 nan 0.000 0.463 113 G N -2.043 106.847 108.800 0.149 0.000 2.679 113 G HA2 0.054 4.014 3.960 -0.001 0.000 0.212 113 G HA3 0.054 4.014 3.960 -0.001 0.000 0.212 113 G C 0.423 175.336 174.900 0.023 0.000 1.137 113 G CA 0.131 45.282 45.100 0.084 0.000 0.787 113 G HN 0.401 nan 8.290 nan 0.000 0.534 114 F N 1.859 121.790 119.950 -0.032 0.000 2.871 114 F HA 0.251 4.776 4.527 -0.003 0.000 0.317 114 F C 1.966 177.745 175.800 -0.035 0.000 1.193 114 F CA -0.450 57.530 58.000 -0.033 0.000 1.311 114 F CB -0.226 38.739 39.000 -0.060 0.000 1.380 114 F HN -0.074 nan 8.300 nan 0.000 0.557 115 T N -0.705 113.880 114.554 0.051 0.000 2.665 115 T HA -0.234 4.115 4.350 -0.001 0.000 0.268 115 T C 2.054 176.763 174.700 0.014 0.000 1.035 115 T CA 1.725 63.840 62.100 0.026 0.000 1.151 115 T CB -0.056 68.811 68.868 -0.003 0.000 0.862 115 T HN 0.320 nan 8.240 nan 0.000 0.438 116 N N 0.882 119.582 118.700 -0.001 0.000 2.142 116 N HA -0.005 4.734 4.740 -0.001 0.000 0.186 116 N C 2.258 177.770 175.510 0.002 0.000 1.023 116 N CA 0.997 54.042 53.050 -0.008 0.000 0.852 116 N CB -0.522 37.952 38.487 -0.021 0.000 0.998 116 N HN 0.270 nan 8.380 nan 0.000 0.424 117 S N 1.476 117.199 115.700 0.038 0.000 2.359 117 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 117 S C 2.172 176.760 174.600 -0.020 0.000 1.035 117 S CA 0.705 58.928 58.200 0.037 0.000 1.018 117 S CB -0.304 62.981 63.200 0.142 0.000 0.876 117 S HN 0.240 nan 8.310 nan 0.000 0.448 118 L N 0.929 122.156 121.223 0.006 0.000 2.046 118 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 118 L C 2.750 179.603 176.870 -0.027 0.000 1.077 118 L CA 1.322 56.151 54.840 -0.018 0.000 0.747 118 L CB -0.441 41.629 42.059 0.019 0.000 0.896 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N 0.227 120.713 120.500 -0.023 0.000 2.075 119 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 119 R C 2.323 178.582 176.300 -0.068 0.000 1.126 119 R CA 1.425 57.503 56.100 -0.037 0.000 0.963 119 R CB -0.120 30.162 30.300 -0.031 0.000 0.858 119 R HN 0.279 nan 8.270 nan 0.000 0.435 120 M N 0.344 119.901 119.600 -0.072 0.000 2.175 120 M HA -0.142 4.337 4.480 -0.001 0.000 0.264 120 M C 2.127 178.329 176.300 -0.163 0.000 1.063 120 M CA 1.417 56.651 55.300 -0.109 0.000 1.119 120 M CB -0.075 32.480 32.600 -0.075 0.000 1.377 120 M HN 0.175 nan 8.290 nan 0.000 0.415 121 L N -0.496 120.661 121.223 -0.111 0.000 2.056 121 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 121 L C 2.607 179.418 176.870 -0.099 0.000 1.078 121 L CA 1.364 56.163 54.840 -0.068 0.000 0.749 121 L CB -0.664 41.363 42.059 -0.053 0.000 0.901 121 L HN 0.365 nan 8.230 nan 0.000 0.433 122 Q N -0.028 119.729 119.800 -0.072 0.000 2.135 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 122 Q C 2.014 177.937 176.000 -0.129 0.000 0.981 122 Q CA 1.551 57.320 55.803 -0.057 0.000 0.856 122 Q CB 0.097 28.816 28.738 -0.031 0.000 0.902 122 Q HN 0.542 nan 8.270 nan 0.000 0.425 123 Q N -0.326 119.360 119.800 -0.190 0.000 2.403 123 Q HA 0.022 4.361 4.340 -0.001 0.000 0.203 123 Q C -0.422 175.342 176.000 -0.394 0.000 0.932 123 Q CA 0.229 55.897 55.803 -0.224 0.000 0.945 123 Q CB 0.491 29.122 28.738 -0.177 0.000 1.045 123 Q HN 0.190 nan 8.270 nan 0.000 0.511 124 K N 0.249 120.238 120.400 -0.686 0.000 3.129 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.273 124 K C -0.684 175.115 176.600 -1.335 0.000 1.123 124 K CA 0.494 55.887 56.287 -1.490 0.000 0.800 124 K CB -1.426 30.535 32.500 -0.898 0.000 1.238 124 K HN 0.226 nan 8.250 nan 0.000 0.492 125 R N 0.383 120.413 120.500 -0.784 0.000 2.870 125 R HA 0.111 4.451 4.340 -0.001 0.000 0.254 125 R C 0.685 176.836 176.300 -0.249 0.000 1.392 125 R CA -0.262 55.581 56.100 -0.429 0.000 1.322 125 R CB -0.159 30.002 30.300 -0.231 0.000 1.205 125 R HN 0.284 nan 8.270 nan 0.000 0.597 126 W N 0.620 121.922 121.300 0.003 0.000 2.379 126 W HA -0.099 4.561 4.660 0.000 0.000 0.307 126 W C 1.229 177.760 176.519 0.021 0.000 1.200 126 W CA 0.267 57.622 57.345 0.017 0.000 1.297 126 W CB 0.045 29.524 29.460 0.032 0.000 1.140 126 W HN 0.396 nan 8.180 nan 0.000 0.507 127 D N 0.517 121.053 120.400 0.227 0.000 2.117 127 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 127 D C 1.757 178.108 176.300 0.084 0.000 0.987 127 D CA 1.596 55.677 54.000 0.134 0.000 0.829 127 D CB -0.420 40.436 40.800 0.093 0.000 0.961 127 D HN 0.281 nan 8.370 nan 0.000 0.460 128 E N 0.295 120.525 120.200 0.050 0.000 2.106 128 E HA -0.083 4.266 4.350 -0.001 0.000 0.192 128 E C 2.081 178.699 176.600 0.030 0.000 0.984 128 E CA 0.972 57.384 56.400 0.020 0.000 0.806 128 E CB -0.076 29.615 29.700 -0.015 0.000 0.750 128 E HN 0.229 nan 8.360 nan 0.000 0.458 129 A N 1.505 124.353 122.820 0.047 0.000 1.930 129 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 129 A C 2.385 180.020 177.584 0.085 0.000 1.175 129 A CA 1.470 53.535 52.037 0.046 0.000 0.627 129 A CB -0.557 18.467 19.000 0.039 0.000 0.815 129 A HN 0.280 nan 8.150 nan 0.000 0.443 130 A N -0.458 122.436 122.820 0.123 0.000 1.877 130 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 130 A C 2.230 179.859 177.584 0.074 0.000 1.186 130 A CA 1.805 53.924 52.037 0.137 0.000 0.620 130 A CB -0.996 18.090 19.000 0.144 0.000 0.822 130 A HN 0.372 nan 8.150 nan 0.000 0.443 131 V N 1.232 121.170 119.914 0.041 0.000 2.287 131 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 131 V C 2.538 178.627 176.094 -0.009 0.000 1.053 131 V CA 2.248 64.544 62.300 -0.006 0.000 1.027 131 V CB -0.901 30.920 31.823 -0.004 0.000 0.646 131 V HN 0.764 nan 8.190 nan 0.000 0.447 132 N N 0.052 118.767 118.700 0.026 0.000 2.188 132 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 132 N C 1.887 177.460 175.510 0.105 0.000 1.018 132 N CA 1.225 54.297 53.050 0.037 0.000 0.858 132 N CB -0.048 38.459 38.487 0.033 0.000 0.989 132 N HN 0.435 nan 8.380 nan 0.000 0.426 133 L N 0.830 122.160 121.223 0.179 0.000 2.131 133 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 133 L C 2.461 179.562 176.870 0.384 0.000 1.092 133 L CA 1.169 56.242 54.840 0.389 0.000 0.759 133 L CB -0.341 41.974 42.059 0.425 0.000 0.903 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 A N -0.582 122.271 122.820 0.055 0.000 2.119 134 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 134 A C 1.282 178.717 177.584 -0.248 0.000 1.153 134 A CA 0.607 52.421 52.037 -0.372 0.000 0.692 134 A CB -0.208 18.299 19.000 -0.821 0.000 0.799 134 A HN 0.252 nan 8.150 nan 0.000 0.458 135 K N 1.947 122.316 120.400 -0.052 0.000 2.480 135 K HA 0.224 4.544 4.320 -0.001 0.000 0.241 135 K C -0.630 176.010 176.600 0.067 0.000 1.261 135 K CA 0.238 56.519 56.287 -0.009 0.000 1.193 135 K CB -0.241 32.246 32.500 -0.022 0.000 1.598 135 K HN 0.494 nan 8.250 nan 0.000 0.278 136 S N -0.956 114.844 115.700 0.167 0.000 2.537 136 S HA 0.277 4.746 4.470 -0.001 0.000 0.270 136 S C 0.571 175.340 174.600 0.282 0.000 1.142 136 S CA -1.156 57.192 58.200 0.246 0.000 0.870 136 S CB 2.146 65.661 63.200 0.524 0.000 1.112 136 S HN 0.472 nan 8.310 nan 0.000 0.466 137 R N 0.071 120.713 120.500 0.237 0.000 2.103 137 R HA -0.160 4.179 4.340 -0.001 0.000 0.242 137 R C 1.846 178.333 176.300 0.312 0.000 1.142 137 R CA 2.338 58.573 56.100 0.225 0.000 0.960 137 R CB -0.507 29.902 30.300 0.182 0.000 0.858 137 R HN 0.823 nan 8.270 nan 0.000 0.439 138 W N 0.651 122.086 121.300 0.226 0.000 2.302 138 W HA -0.328 4.332 4.660 -0.000 0.000 0.320 138 W C 1.962 178.604 176.519 0.204 0.000 1.241 138 W CA 2.069 59.549 57.345 0.226 0.000 1.264 138 W CB -1.122 28.526 29.460 0.314 0.000 1.154 138 W HN 0.222 nan 8.180 nan 0.000 0.483 139 Y N 1.509 121.788 120.300 -0.035 0.000 2.181 139 Y HA -0.267 4.282 4.550 -0.001 0.000 0.288 139 Y C 2.161 177.970 175.900 -0.151 0.000 1.146 139 Y CA 2.774 60.694 58.100 -0.301 0.000 1.164 139 Y CB -0.919 37.468 38.460 -0.120 0.000 0.982 139 Y HN 0.064 nan 8.280 nan 0.000 0.515 140 N N -0.789 117.976 118.700 0.109 0.000 2.270 140 N HA -0.151 4.589 4.740 -0.001 0.000 0.181 140 N C 1.641 177.122 175.510 -0.047 0.000 1.016 140 N CA 1.132 54.204 53.050 0.037 0.000 0.870 140 N CB -0.027 38.530 38.487 0.116 0.000 0.979 140 N HN 0.355 nan 8.380 nan 0.000 0.431 141 Q N -0.372 119.418 119.800 -0.016 0.000 2.163 141 Q HA 0.041 4.380 4.340 -0.001 0.000 0.198 141 Q C 0.552 176.505 176.000 -0.078 0.000 0.954 141 Q CA 1.089 56.880 55.803 -0.019 0.000 0.851 141 Q CB -0.018 28.748 28.738 0.046 0.000 0.928 141 Q HN 0.417 nan 8.270 nan 0.000 0.459 142 T N -1.766 112.696 114.554 -0.154 0.000 3.466 142 T HA 0.291 4.640 4.350 -0.001 0.000 0.297 142 T C -2.299 172.169 174.700 -0.385 0.000 1.640 142 T CA -1.565 60.418 62.100 -0.194 0.000 1.631 142 T CB 1.213 70.030 68.868 -0.085 0.000 0.928 142 T HN -0.103 nan 8.240 nan 0.000 0.688 143 P HA -0.075 nan 4.420 nan 0.000 0.217 143 P C 1.149 178.156 177.300 -0.488 0.000 1.150 143 P CA 1.062 63.733 63.100 -0.714 0.000 0.832 143 P CB 0.208 31.532 31.700 -0.626 0.000 0.787 144 N N -0.364 118.159 118.700 -0.295 0.000 2.106 144 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 144 N C 1.975 177.376 175.510 -0.182 0.000 1.029 144 N CA 0.878 53.806 53.050 -0.204 0.000 0.848 144 N CB -0.830 37.572 38.487 -0.142 0.000 1.007 144 N HN 0.055 nan 8.380 nan 0.000 0.423 145 R N 0.904 121.310 120.500 -0.156 0.000 2.066 145 R HA 0.028 4.367 4.340 -0.001 0.000 0.232 145 R C 1.851 178.096 176.300 -0.092 0.000 1.131 145 R CA 1.333 57.394 56.100 -0.064 0.000 0.955 145 R CB -0.451 29.863 30.300 0.023 0.000 0.851 145 R HN 0.207 nan 8.270 nan 0.000 0.432 146 A N 1.566 124.169 122.820 -0.361 0.000 1.908 146 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 146 A C 2.126 179.555 177.584 -0.259 0.000 1.181 146 A CA 1.639 53.247 52.037 -0.714 0.000 0.627 146 A CB -0.375 17.775 19.000 -1.417 0.000 0.818 146 A HN 0.337 nan 8.150 nan 0.000 0.445 147 K N -0.635 119.650 120.400 -0.192 0.000 2.063 147 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 147 K C 2.310 178.908 176.600 -0.003 0.000 1.048 147 K CA 1.584 57.859 56.287 -0.019 0.000 0.928 147 K CB -0.238 32.231 32.500 -0.052 0.000 0.713 147 K HN 0.429 nan 8.250 nan 0.000 0.442 148 R N 0.479 120.938 120.500 -0.069 0.000 2.091 148 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 148 R C 2.362 178.728 176.300 0.110 0.000 1.136 148 R CA 1.387 57.418 56.100 -0.114 0.000 0.959 148 R CB -0.474 29.567 30.300 -0.431 0.000 0.856 148 R HN 0.028 nan 8.270 nan 0.000 0.437 149 V N 1.336 121.383 119.914 0.222 0.000 2.307 149 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 149 V C 2.288 178.547 176.094 0.275 0.000 1.045 149 V CA 1.639 64.110 62.300 0.285 0.000 1.024 149 V CB -0.410 31.700 31.823 0.479 0.000 0.651 149 V HN 0.243 nan 8.190 nan 0.000 0.449 150 I N 0.267 121.061 120.570 0.374 0.000 2.151 150 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 150 I C 2.584 178.850 176.117 0.247 0.000 1.080 150 I CA 2.105 63.637 61.300 0.387 0.000 1.339 150 I CB -0.772 37.413 38.000 0.310 0.000 1.039 150 I HN 0.302 nan 8.210 nan 0.000 0.409 151 T N -0.023 114.616 114.554 0.142 0.000 2.759 151 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 151 T C 1.856 176.568 174.700 0.020 0.000 1.042 151 T CA 2.032 64.175 62.100 0.071 0.000 1.140 151 T CB -0.371 68.518 68.868 0.035 0.000 0.864 151 T HN 0.427 nan 8.240 nan 0.000 0.455 152 T N 1.447 116.002 114.554 0.002 0.000 2.777 152 T HA 0.001 4.350 4.350 -0.001 0.000 0.266 152 T C 1.553 176.111 174.700 -0.236 0.000 1.040 152 T CA 0.863 62.863 62.100 -0.168 0.000 1.141 152 T CB -0.432 68.309 68.868 -0.212 0.000 0.868 152 T HN 0.259 nan 8.240 nan 0.000 0.444 153 F N 1.379 121.274 119.950 -0.093 0.000 2.186 153 F HA 0.094 4.620 4.527 -0.001 0.000 0.299 153 F C 2.565 178.243 175.800 -0.204 0.000 1.090 153 F CA 0.601 58.526 58.000 -0.126 0.000 1.307 153 F CB -0.381 38.650 39.000 0.052 0.000 1.019 153 F HN -0.021 nan 8.300 nan 0.000 0.489 154 R N -0.144 120.424 120.500 0.114 0.000 2.075 154 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 154 R C 2.073 178.280 176.300 -0.154 0.000 1.126 154 R CA 2.048 58.184 56.100 0.061 0.000 0.963 154 R CB -0.340 30.025 30.300 0.108 0.000 0.858 154 R HN 0.411 nan 8.270 nan 0.000 0.435 155 T N -4.560 109.878 114.554 -0.194 0.000 3.015 155 T HA 0.187 4.537 4.350 -0.001 0.000 0.250 155 T C 1.256 175.754 174.700 -0.336 0.000 1.057 155 T CA 0.493 62.462 62.100 -0.217 0.000 1.066 155 T CB 0.628 69.423 68.868 -0.122 0.000 0.959 155 T HN 0.362 nan 8.240 nan 0.000 0.488 156 G N 2.063 110.605 108.800 -0.431 0.000 2.225 156 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.267 156 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.267 156 G C 0.214 174.870 174.900 -0.407 0.000 1.024 156 G CA 0.830 45.650 45.100 -0.467 0.000 0.784 156 G HN 1.252 nan 8.290 nan 0.000 0.507 157 T N -4.837 109.502 114.554 -0.359 0.000 2.888 157 T HA 0.583 4.932 4.350 -0.001 0.000 0.288 157 T C 0.429 174.936 174.700 -0.321 0.000 1.063 157 T CA -0.560 61.359 62.100 -0.301 0.000 1.010 157 T CB 1.292 70.095 68.868 -0.108 0.000 1.214 157 T HN 0.281 nan 8.240 nan 0.000 0.533 158 W N 0.348 121.649 121.300 0.002 0.000 3.400 158 W HA 0.240 4.900 4.660 -0.001 0.000 0.347 158 W C 0.926 177.506 176.519 0.101 0.000 1.218 158 W CA -0.564 56.819 57.345 0.063 0.000 1.837 158 W CB 0.004 29.485 29.460 0.034 0.000 1.067 158 W HN 0.728 nan 8.180 nan 0.000 0.701 159 D N 0.872 121.396 120.400 0.208 0.000 2.158 159 D HA -0.220 4.419 4.640 -0.001 0.000 0.197 159 D C 2.235 178.601 176.300 0.109 0.000 0.995 159 D CA 1.768 55.848 54.000 0.134 0.000 0.846 159 D CB -0.593 40.243 40.800 0.061 0.000 0.941 159 D HN 0.195 nan 8.370 nan 0.000 0.456 160 A N -0.474 122.401 122.820 0.091 0.000 2.125 160 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 160 A C 1.405 178.870 177.584 -0.199 0.000 1.156 160 A CA 0.907 52.901 52.037 -0.071 0.000 0.671 160 A CB -0.611 18.308 19.000 -0.135 0.000 0.794 160 A HN 0.292 nan 8.150 nan 0.000 0.459 161 Y N -0.372 120.002 120.300 0.124 0.000 2.458 161 Y HA 0.229 4.778 4.550 -0.002 0.000 0.256 161 Y C 1.011 176.940 175.900 0.047 0.000 1.159 161 Y CA 0.061 58.218 58.100 0.095 0.000 1.261 161 Y CB 0.321 38.863 38.460 0.137 0.000 1.119 161 Y HN 0.145 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.089 0.000 0.838 162 K CB 0.000 32.557 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543