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 1owz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG 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 0.000 175.826 176.300 -0.789 0.000 1.140 1 M CA 0.000 54.735 55.300 -0.942 0.000 0.988 1 M CB 0.000 31.487 32.600 -1.856 0.000 1.302 2 N N 2.402 120.741 118.700 -0.603 0.000 2.972 2 N HA 0.497 5.236 4.740 -0.002 0.000 0.262 2 N C -0.072 175.316 175.510 -0.203 0.000 1.478 2 N CA -0.829 52.075 53.050 -0.243 0.000 0.841 2 N CB 0.305 38.760 38.487 -0.054 0.000 1.512 2 N HN 0.549 nan 8.380 nan 0.000 0.548 3 I N -0.145 120.368 120.570 -0.096 0.000 2.194 3 I HA -0.077 4.091 4.170 -0.002 0.000 0.246 3 I C 1.257 177.212 176.117 -0.270 0.000 1.093 3 I CA 1.403 62.575 61.300 -0.213 0.000 1.355 3 I CB -0.702 37.096 38.000 -0.336 0.000 1.046 3 I HN 0.621 nan 8.210 nan 0.000 0.413 4 F N 0.768 120.641 119.950 -0.129 0.000 2.102 4 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 4 F C 2.534 178.387 175.800 0.088 0.000 1.105 4 F CA 1.816 59.781 58.000 -0.058 0.000 1.239 4 F CB -0.687 38.248 39.000 -0.107 0.000 0.991 4 F HN 0.096 nan 8.300 nan 0.000 0.474 5 E N -0.121 120.164 120.200 0.142 0.000 2.106 5 E HA -0.246 4.103 4.350 -0.002 0.000 0.192 5 E C 2.188 178.769 176.600 -0.032 0.000 0.984 5 E CA 1.159 57.578 56.400 0.032 0.000 0.806 5 E CB -0.238 29.393 29.700 -0.114 0.000 0.750 5 E HN 0.410 nan 8.360 nan 0.000 0.458 6 M N 0.569 120.079 119.600 -0.150 0.000 2.086 6 M HA -0.185 4.294 4.480 -0.002 0.000 0.261 6 M C 2.049 178.314 176.300 -0.058 0.000 1.067 6 M CA 1.492 56.651 55.300 -0.235 0.000 1.116 6 M CB 0.038 32.436 32.600 -0.337 0.000 1.348 6 M HN 0.150 nan 8.290 nan 0.000 0.407 7 L N -0.357 120.853 121.223 -0.021 0.000 2.156 7 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 7 L C 2.609 179.475 176.870 -0.006 0.000 1.095 7 L CA 1.038 55.865 54.840 -0.023 0.000 0.770 7 L CB -0.479 41.531 42.059 -0.082 0.000 0.914 7 L HN 0.350 nan 8.230 nan 0.000 0.439 8 R N 0.643 121.179 120.500 0.061 0.000 2.120 8 R HA -0.144 4.195 4.340 -0.002 0.000 0.234 8 R C 2.068 178.362 176.300 -0.010 0.000 1.123 8 R CA 1.406 57.475 56.100 -0.052 0.000 0.975 8 R CB -0.296 30.007 30.300 0.004 0.000 0.866 8 R HN 0.271 nan 8.270 nan 0.000 0.446 9 I N 0.556 121.158 120.570 0.053 0.000 2.202 9 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 9 I C 1.409 177.586 176.117 0.101 0.000 1.091 9 I CA 1.440 62.797 61.300 0.094 0.000 1.368 9 I CB -0.238 37.882 38.000 0.199 0.000 1.058 9 I HN 0.219 nan 8.210 nan 0.000 0.410 10 D N 0.319 120.801 120.400 0.137 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.002 0.000 0.203 10 D C 2.011 178.367 176.300 0.093 0.000 0.969 10 D CA 1.028 55.109 54.000 0.135 0.000 0.842 10 D CB -0.033 40.880 40.800 0.188 0.000 0.957 10 D HN 0.346 nan 8.370 nan 0.000 0.484 11 E N 0.043 120.275 120.200 0.054 0.000 2.364 11 E HA 0.223 4.572 4.350 -0.002 0.000 0.196 11 E C 1.344 177.963 176.600 0.031 0.000 0.990 11 E CA 0.388 56.834 56.400 0.078 0.000 0.886 11 E CB 0.887 30.634 29.700 0.078 0.000 0.866 11 E HN 0.180 nan 8.360 nan 0.000 0.493 12 G N 1.688 110.473 108.800 -0.025 0.000 2.750 12 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.228 12 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.228 12 G C -0.912 173.934 174.900 -0.090 0.000 1.367 12 G CA -0.110 44.953 45.100 -0.061 0.000 0.871 12 G HN 0.190 nan 8.290 nan 0.000 0.560 13 L N 0.071 121.234 121.223 -0.099 0.000 2.476 13 L HA 0.848 5.187 4.340 -0.002 0.000 0.269 13 L C -0.207 176.609 176.870 -0.090 0.000 0.965 13 L CA -0.698 54.093 54.840 -0.082 0.000 0.845 13 L CB 1.627 43.642 42.059 -0.073 0.000 1.259 13 L HN 0.821 nan 8.230 nan 0.000 0.403 14 R N 5.750 126.215 120.500 -0.059 0.000 2.575 14 R HA 0.478 4.817 4.340 -0.002 0.000 0.293 14 R C -0.210 176.127 176.300 0.061 0.000 0.983 14 R CA -0.718 55.344 56.100 -0.063 0.000 0.887 14 R CB 1.992 32.147 30.300 -0.242 0.000 1.184 14 R HN 0.733 nan 8.270 nan 0.000 0.445 15 L N 1.383 122.632 121.223 0.043 0.000 2.592 15 L HA 0.129 4.468 4.340 -0.002 0.000 0.227 15 L C 0.478 177.395 176.870 0.078 0.000 1.127 15 L CA 0.396 55.272 54.840 0.059 0.000 0.884 15 L CB -0.180 41.896 42.059 0.028 0.000 1.065 15 L HN 0.443 nan 8.230 nan 0.000 0.457 16 K N 0.379 120.844 120.400 0.109 0.000 2.318 16 K HA 0.445 4.764 4.320 -0.002 0.000 0.249 16 K C -0.309 176.406 176.600 0.193 0.000 0.942 16 K CA -0.628 55.724 56.287 0.109 0.000 0.808 16 K CB 1.682 34.230 32.500 0.079 0.000 1.189 16 K HN -0.124 nan 8.250 nan 0.000 0.428 17 I N 4.412 125.056 120.570 0.123 0.000 2.906 17 I HA -0.048 4.121 4.170 -0.002 0.000 0.302 17 I C -0.263 176.005 176.117 0.251 0.000 1.220 17 I CA 0.567 61.940 61.300 0.122 0.000 1.441 17 I CB -0.265 37.719 38.000 -0.028 0.000 1.336 17 I HN 0.718 nan 8.210 nan 0.000 0.565 18 Y N 4.637 125.030 120.300 0.154 0.000 2.669 18 Y HA 0.633 5.182 4.550 -0.002 0.000 0.335 18 Y C -1.086 174.955 175.900 0.234 0.000 1.116 18 Y CA -1.554 56.647 58.100 0.167 0.000 1.081 18 Y CB 0.948 39.469 38.460 0.102 0.000 1.297 18 Y HN 0.237 nan 8.280 nan 0.000 0.484 19 K N 2.432 122.995 120.400 0.272 0.000 2.183 19 K HA 0.186 4.504 4.320 -0.002 0.000 0.274 19 K C -0.892 175.779 176.600 0.119 0.000 1.009 19 K CA -0.776 55.557 56.287 0.077 0.000 0.888 19 K CB 1.135 33.625 32.500 -0.017 0.000 1.078 19 K HN 0.835 nan 8.250 nan 0.000 0.459 20 D N 0.908 121.306 120.400 -0.003 0.000 2.398 20 D HA -0.074 4.565 4.640 -0.002 0.000 0.264 20 D C 1.136 177.462 176.300 0.042 0.000 1.263 20 D CA -0.178 53.877 54.000 0.091 0.000 1.037 20 D CB 0.033 40.880 40.800 0.077 0.000 1.101 20 D HN 0.553 nan 8.370 nan 0.000 0.551 21 T N -3.075 111.516 114.554 0.061 0.000 2.977 21 T HA -0.126 4.223 4.350 -0.002 0.000 0.271 21 T C 1.002 175.661 174.700 -0.068 0.000 1.105 21 T CA 0.903 63.011 62.100 0.015 0.000 1.116 21 T CB -0.237 68.659 68.868 0.047 0.000 0.878 21 T HN 0.446 nan 8.240 nan 0.000 0.509 22 E N 0.838 120.947 120.200 -0.152 0.000 2.474 22 E HA 0.267 4.616 4.350 -0.002 0.000 0.195 22 E C 1.524 177.745 176.600 -0.632 0.000 1.039 22 E CA 0.467 56.653 56.400 -0.357 0.000 0.881 22 E CB 0.266 29.719 29.700 -0.412 0.000 0.970 22 E HN 0.716 nan 8.360 nan 0.000 0.486 23 G N 1.283 109.815 108.800 -0.447 0.000 2.131 23 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.223 23 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.223 23 G C -0.175 174.441 174.900 -0.473 0.000 0.990 23 G CA -0.091 44.768 45.100 -0.402 0.000 0.671 23 G HN 0.282 nan 8.290 nan 0.000 0.521 24 Y N -0.667 119.512 120.300 -0.201 0.000 2.387 24 Y HA 0.578 5.127 4.550 -0.002 0.000 0.330 24 Y C 0.989 176.735 175.900 -0.256 0.000 1.133 24 Y CA -1.440 56.495 58.100 -0.275 0.000 1.152 24 Y CB 0.937 39.306 38.460 -0.150 0.000 1.215 24 Y HN 0.164 nan 8.280 nan 0.000 0.466 25 Y N 1.811 122.173 120.300 0.103 0.000 2.632 25 Y HA 0.136 4.685 4.550 -0.002 0.000 0.329 25 Y C 0.452 176.277 175.900 -0.126 0.000 1.174 25 Y CA 0.279 58.358 58.100 -0.036 0.000 1.469 25 Y CB 0.437 38.893 38.460 -0.006 0.000 1.242 25 Y HN 0.549 nan 8.280 nan 0.000 0.540 26 T N 4.550 119.037 114.554 -0.112 0.000 2.841 26 T HA 0.668 5.017 4.350 -0.002 0.000 0.296 26 T C -1.283 173.196 174.700 -0.368 0.000 1.166 26 T CA -0.738 61.178 62.100 -0.306 0.000 1.007 26 T CB 2.201 70.700 68.868 -0.615 0.000 1.253 26 T HN 0.551 nan 8.240 nan 0.000 0.511 27 I N -0.756 119.764 120.570 -0.082 0.000 3.149 27 I HA 0.568 4.736 4.170 -0.002 0.000 0.310 27 I C 0.559 176.864 176.117 0.313 0.000 1.343 27 I CA 0.366 61.777 61.300 0.185 0.000 0.955 27 I CB 1.571 39.661 38.000 0.150 0.000 1.309 27 I HN 0.935 nan 8.210 nan 0.000 0.478 28 G N 3.841 112.818 108.800 0.296 0.000 2.556 28 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.283 28 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.283 28 G C -0.162 174.840 174.900 0.170 0.000 1.177 28 G CA 0.423 45.633 45.100 0.183 0.000 0.978 28 G HN 0.719 nan 8.290 nan 0.000 0.554 29 I N 2.779 123.400 120.570 0.084 0.000 2.234 29 I HA 0.490 4.659 4.170 -0.002 0.000 0.287 29 I C 1.400 177.632 176.117 0.192 0.000 1.131 29 I CA 1.136 62.394 61.300 -0.069 0.000 1.335 29 I CB 0.340 37.923 38.000 -0.695 0.000 1.511 29 I HN 1.820 nan 8.210 nan 0.000 0.588 30 G N 2.611 111.601 108.800 0.317 0.000 2.198 30 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.260 30 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.260 30 G C 0.200 175.272 174.900 0.286 0.000 1.025 30 G CA 0.041 45.370 45.100 0.381 0.000 0.769 30 G HN 0.714 nan 8.290 nan 0.000 0.507 31 H N -0.396 118.768 119.070 0.158 0.000 2.846 31 H HA 0.549 5.104 4.556 -0.002 0.000 0.278 31 H C 0.686 176.010 175.328 -0.007 0.000 1.117 31 H CA -0.798 55.289 56.048 0.065 0.000 1.406 31 H CB 0.484 30.306 29.762 0.100 0.000 1.445 31 H HN 0.407 nan 8.280 nan 0.000 0.469 32 L N 5.299 126.274 121.223 -0.413 0.000 2.453 32 L HA 0.078 4.417 4.340 -0.002 0.000 0.272 32 L C -0.201 176.503 176.870 -0.277 0.000 1.182 32 L CA 0.425 55.099 54.840 -0.276 0.000 0.858 32 L CB 0.400 42.317 42.059 -0.236 0.000 1.120 32 L HN 0.880 nan 8.230 nan 0.000 0.474 33 L N 2.846 124.022 121.223 -0.078 0.000 2.362 33 L HA 0.286 4.625 4.340 -0.002 0.000 0.204 33 L C 0.697 177.554 176.870 -0.021 0.000 1.060 33 L CA 0.667 55.506 54.840 -0.001 0.000 0.827 33 L CB 0.217 42.323 42.059 0.079 0.000 1.027 33 L HN 0.818 nan 8.230 nan 0.000 0.474 34 T N -2.018 112.527 114.554 -0.015 0.000 2.827 34 T HA 0.194 4.543 4.350 -0.002 0.000 0.328 34 T C -0.345 174.278 174.700 -0.128 0.000 1.598 34 T CA -0.626 61.446 62.100 -0.048 0.000 1.043 34 T CB 1.526 70.416 68.868 0.037 0.000 1.447 34 T HN -0.040 nan 8.240 nan 0.000 0.491 35 K N 0.971 121.229 120.400 -0.238 0.000 2.356 35 K HA 0.175 4.494 4.320 -0.002 0.000 0.195 35 K C 1.111 177.670 176.600 -0.069 0.000 1.037 35 K CA 0.030 56.061 56.287 -0.426 0.000 1.014 35 K CB 0.266 32.380 32.500 -0.643 0.000 0.815 35 K HN 0.539 nan 8.250 nan 0.000 0.507 36 S N 2.091 117.788 115.700 -0.005 0.000 2.573 36 S HA 0.077 4.546 4.470 -0.002 0.000 0.277 36 S C -1.804 172.867 174.600 0.118 0.000 1.346 36 S CA -1.113 57.124 58.200 0.061 0.000 1.034 36 S CB 0.689 63.925 63.200 0.060 0.000 0.879 36 S HN -0.030 nan 8.310 nan 0.000 0.528 37 P HA 0.179 nan 4.420 nan 0.000 0.261 37 P C -0.102 177.352 177.300 0.256 0.000 1.268 37 P CA -0.087 63.078 63.100 0.109 0.000 0.833 37 P CB 0.050 31.780 31.700 0.050 0.000 1.231 38 S N 0.961 116.798 115.700 0.228 0.000 2.422 38 S HA 0.164 4.632 4.470 -0.002 0.000 0.283 38 S C 1.142 175.844 174.600 0.171 0.000 1.163 38 S CA -0.627 57.678 58.200 0.176 0.000 1.054 38 S CB -0.149 63.103 63.200 0.087 0.000 0.967 38 S HN -0.102 nan 8.310 nan 0.000 0.499 39 L N 6.178 127.449 121.223 0.080 0.000 2.187 39 L HA -0.058 4.281 4.340 -0.002 0.000 0.213 39 L C 1.855 178.610 176.870 -0.192 0.000 1.100 39 L CA 1.835 56.501 54.840 -0.289 0.000 0.765 39 L CB -0.576 41.340 42.059 -0.240 0.000 0.904 39 L HN 0.670 nan 8.230 nan 0.000 0.437 40 N N -0.296 118.363 118.700 -0.068 0.000 2.270 40 N HA -0.064 4.675 4.740 -0.002 0.000 0.181 40 N C 1.806 177.295 175.510 -0.036 0.000 1.016 40 N CA 1.200 54.220 53.050 -0.050 0.000 0.870 40 N CB -0.101 38.374 38.487 -0.021 0.000 0.979 40 N HN 0.510 nan 8.380 nan 0.000 0.431 41 A N 1.469 124.285 122.820 -0.007 0.000 1.877 41 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 41 A C 2.418 180.000 177.584 -0.003 0.000 1.186 41 A CA 1.880 53.924 52.037 0.012 0.000 0.620 41 A CB -0.764 18.266 19.000 0.050 0.000 0.822 41 A HN 0.305 nan 8.150 nan 0.000 0.443 42 A N -0.404 122.397 122.820 -0.032 0.000 1.908 42 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 42 A C 2.112 179.651 177.584 -0.076 0.000 1.181 42 A CA 2.104 54.100 52.037 -0.067 0.000 0.627 42 A CB -0.430 18.403 19.000 -0.278 0.000 0.818 42 A HN 0.514 nan 8.150 nan 0.000 0.445 43 K N -0.370 119.969 120.400 -0.102 0.000 2.148 43 K HA -0.084 4.235 4.320 -0.002 0.000 0.204 43 K C 2.453 179.033 176.600 -0.034 0.000 1.050 43 K CA 1.231 57.476 56.287 -0.070 0.000 0.942 43 K CB -0.155 32.303 32.500 -0.071 0.000 0.724 43 K HN 0.508 nan 8.250 nan 0.000 0.446 44 S N 0.798 116.482 115.700 -0.026 0.000 2.356 44 S HA -0.165 4.304 4.470 -0.002 0.000 0.223 44 S C 1.806 176.405 174.600 -0.001 0.000 1.032 44 S CA 1.166 59.359 58.200 -0.011 0.000 1.005 44 S CB -0.160 63.036 63.200 -0.007 0.000 0.867 44 S HN 0.180 nan 8.310 nan 0.000 0.449 45 E N 0.978 121.181 120.200 0.005 0.000 2.085 45 E HA -0.121 4.228 4.350 -0.002 0.000 0.194 45 E C 2.084 178.702 176.600 0.029 0.000 0.994 45 E CA 1.069 57.482 56.400 0.022 0.000 0.801 45 E CB -0.783 28.937 29.700 0.033 0.000 0.743 45 E HN 0.516 nan 8.360 nan 0.000 0.453 46 L N 1.919 123.154 121.223 0.020 0.000 1.989 46 L HA -0.208 4.131 4.340 -0.002 0.000 0.211 46 L C 1.599 178.471 176.870 0.003 0.000 1.071 46 L CA 2.046 56.895 54.840 0.016 0.000 0.749 46 L CB -0.611 41.450 42.059 0.004 0.000 0.890 46 L HN -0.052 nan 8.230 nan 0.000 0.431 47 D N -0.421 119.978 120.400 -0.002 0.000 2.123 47 D HA -0.237 4.402 4.640 -0.002 0.000 0.196 47 D C 2.141 178.441 176.300 -0.001 0.000 0.992 47 D CA 1.509 55.507 54.000 -0.004 0.000 0.833 47 D CB -0.120 40.676 40.800 -0.006 0.000 0.954 47 D HN 0.429 nan 8.370 nan 0.000 0.455 48 K N 0.649 121.051 120.400 0.004 0.000 2.026 48 K HA -0.096 4.223 4.320 -0.002 0.000 0.208 48 K C 1.971 178.575 176.600 0.007 0.000 1.048 48 K CA 1.407 57.698 56.287 0.007 0.000 0.929 48 K CB -0.048 32.459 32.500 0.011 0.000 0.713 48 K HN 0.034 nan 8.250 nan 0.000 0.439 49 A N 0.704 123.529 122.820 0.010 0.000 1.968 49 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 49 A C 1.880 179.449 177.584 -0.024 0.000 1.169 49 A CA 1.000 53.036 52.037 -0.003 0.000 0.638 49 A CB -0.220 18.773 19.000 -0.011 0.000 0.812 49 A HN 0.304 nan 8.150 nan 0.000 0.446 50 I N -1.608 118.949 120.570 -0.022 0.000 3.228 50 I HA 0.135 4.304 4.170 -0.002 0.000 0.279 50 I C 1.701 177.812 176.117 -0.011 0.000 1.221 50 I CA 1.312 62.599 61.300 -0.022 0.000 1.458 50 I CB -1.199 36.789 38.000 -0.020 0.000 1.105 50 I HN 0.498 nan 8.210 nan 0.000 0.445 51 G N 2.921 111.717 108.800 -0.007 0.000 2.142 51 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.225 51 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.225 51 G C 0.339 175.236 174.900 -0.004 0.000 1.015 51 G CA 0.429 45.527 45.100 -0.004 0.000 0.716 51 G HN 0.619 nan 8.290 nan 0.000 0.508 52 R N -2.046 118.451 120.500 -0.005 0.000 2.774 52 R HA 0.413 4.751 4.340 -0.002 0.000 0.279 52 R C -1.518 174.779 176.300 -0.005 0.000 1.022 52 R CA -0.873 55.225 56.100 -0.004 0.000 0.855 52 R CB -0.043 30.255 30.300 -0.004 0.000 1.279 52 R HN 0.005 nan 8.270 nan 0.000 0.485 53 N N 0.502 119.199 118.700 -0.004 0.000 2.402 53 N HA 0.203 4.942 4.740 -0.002 0.000 0.252 53 N C -0.073 175.434 175.510 -0.006 0.000 1.118 53 N CA -0.251 52.796 53.050 -0.006 0.000 0.945 53 N CB 0.793 39.277 38.487 -0.005 0.000 1.147 53 N HN 0.506 nan 8.380 nan 0.000 0.495 54 C N 1.252 120.548 119.300 -0.007 0.000 2.504 54 C HA 0.195 4.653 4.460 -0.002 0.000 0.279 54 C C 1.106 176.092 174.990 -0.007 0.000 1.358 54 C CA -0.213 58.802 59.018 -0.005 0.000 1.747 54 C CB -1.223 26.514 27.740 -0.004 0.000 2.037 54 C HN 0.934 nan 8.230 nan 0.000 0.503 55 N N -0.301 118.392 118.700 -0.011 0.000 2.758 55 N HA -0.120 4.618 4.740 -0.002 0.000 0.248 55 N C 0.702 176.203 175.510 -0.015 0.000 1.076 55 N CA 1.350 54.391 53.050 -0.014 0.000 0.696 55 N CB -1.285 37.196 38.487 -0.009 0.000 0.979 55 N HN 0.875 nan 8.380 nan 0.000 0.550 56 G N -2.697 106.091 108.800 -0.020 0.000 2.189 56 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.267 56 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.267 56 G C 0.031 174.935 174.900 0.007 0.000 0.975 56 G CA 0.623 45.712 45.100 -0.018 0.000 0.644 56 G HN 0.902 nan 8.290 nan 0.000 0.537 57 V N 1.697 121.617 119.914 0.009 0.000 2.735 57 V HA 0.819 4.938 4.120 -0.002 0.000 0.310 57 V C 0.488 176.592 176.094 0.017 0.000 1.061 57 V CA -0.369 61.943 62.300 0.019 0.000 0.913 57 V CB 2.003 33.834 31.823 0.015 0.000 1.005 57 V HN 0.707 nan 8.190 nan 0.000 0.428 58 I N 0.368 120.952 120.570 0.024 0.000 3.322 58 I HA 0.867 5.036 4.170 -0.002 0.000 0.313 58 I C 0.069 176.195 176.117 0.016 0.000 1.129 58 I CA -0.685 60.625 61.300 0.017 0.000 0.963 58 I CB 2.417 40.427 38.000 0.016 0.000 1.273 58 I HN 0.660 nan 8.210 nan 0.000 0.473 59 T N -1.505 113.056 114.554 0.012 0.000 2.897 59 T HA 0.320 4.668 4.350 -0.002 0.000 0.278 59 T C 0.744 175.452 174.700 0.014 0.000 0.981 59 T CA -0.493 61.614 62.100 0.010 0.000 0.973 59 T CB 1.813 70.684 68.868 0.006 0.000 1.092 59 T HN 0.878 nan 8.240 nan 0.000 0.543 60 K N 0.050 120.457 120.400 0.011 0.000 2.057 60 K HA -0.146 4.172 4.320 -0.002 0.000 0.207 60 K C 1.573 178.185 176.600 0.019 0.000 1.049 60 K CA 1.732 58.027 56.287 0.013 0.000 0.931 60 K CB -0.299 32.204 32.500 0.005 0.000 0.714 60 K HN 0.637 nan 8.250 nan 0.000 0.440 61 D N 0.659 121.067 120.400 0.013 0.000 2.144 61 D HA -0.144 4.494 4.640 -0.002 0.000 0.199 61 D C 1.714 178.025 176.300 0.020 0.000 0.984 61 D CA 1.184 55.192 54.000 0.013 0.000 0.834 61 D CB 0.102 40.905 40.800 0.004 0.000 0.955 61 D HN 0.405 nan 8.370 nan 0.000 0.465 62 E N 0.864 121.073 120.200 0.015 0.000 2.072 62 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 62 E C 2.190 178.803 176.600 0.023 0.000 0.985 62 E CA 0.740 57.147 56.400 0.011 0.000 0.801 62 E CB -0.007 29.695 29.700 0.003 0.000 0.750 62 E HN 0.139 nan 8.360 nan 0.000 0.452 63 A N 1.475 124.316 122.820 0.034 0.000 1.902 63 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 63 A C 1.892 179.543 177.584 0.112 0.000 1.181 63 A CA 1.568 53.639 52.037 0.056 0.000 0.623 63 A CB -0.419 18.610 19.000 0.047 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.685 119.579 120.200 0.107 0.000 2.208 64 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 64 E C 2.007 178.706 176.600 0.165 0.000 0.988 64 E CA 1.156 57.661 56.400 0.176 0.000 0.828 64 E CB -0.061 29.702 29.700 0.105 0.000 0.763 64 E HN 0.697 nan 8.360 nan 0.000 0.478 65 K N 1.045 121.501 120.400 0.093 0.000 2.057 65 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 65 K C 1.983 178.643 176.600 0.100 0.000 1.050 65 K CA 0.813 57.141 56.287 0.068 0.000 0.935 65 K CB 0.023 32.540 32.500 0.029 0.000 0.715 65 K HN 0.062 nan 8.250 nan 0.000 0.439 66 L N 0.235 121.511 121.223 0.088 0.000 2.046 66 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 66 L C 2.428 179.469 176.870 0.284 0.000 1.077 66 L CA 0.866 55.747 54.840 0.068 0.000 0.747 66 L CB -0.542 41.444 42.059 -0.120 0.000 0.896 66 L HN 0.203 nan 8.230 nan 0.000 0.432 67 F N 1.538 121.589 119.950 0.168 0.000 2.126 67 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 67 F C 2.459 178.471 175.800 0.352 0.000 1.096 67 F CA 1.445 59.621 58.000 0.294 0.000 1.255 67 F CB -0.600 38.553 39.000 0.255 0.000 0.997 67 F HN 0.141 nan 8.300 nan 0.000 0.479 68 N N 0.452 119.312 118.700 0.266 0.000 2.084 68 N HA -0.198 4.541 4.740 -0.002 0.000 0.190 68 N C 1.843 177.448 175.510 0.160 0.000 1.030 68 N CA 1.659 54.813 53.050 0.174 0.000 0.849 68 N CB -0.570 37.952 38.487 0.059 0.000 1.012 68 N HN 0.516 nan 8.380 nan 0.000 0.423 69 Q N 0.287 120.175 119.800 0.147 0.000 2.167 69 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 69 Q C 0.986 177.071 176.000 0.143 0.000 0.970 69 Q CA 0.945 56.819 55.803 0.119 0.000 0.855 69 Q CB 0.041 28.838 28.738 0.098 0.000 0.911 69 Q HN 0.319 nan 8.270 nan 0.000 0.438 70 D N -0.157 120.381 120.400 0.230 0.000 2.183 70 D HA -0.085 4.554 4.640 -0.002 0.000 0.203 70 D C 1.925 178.370 176.300 0.241 0.000 0.969 70 D CA 0.683 54.828 54.000 0.242 0.000 0.842 70 D CB 0.078 41.103 40.800 0.376 0.000 0.957 70 D HN 0.036 nan 8.370 nan 0.000 0.484 71 V N 0.956 120.988 119.914 0.196 0.000 2.307 71 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 71 V C 2.078 178.173 176.094 0.002 0.000 1.045 71 V CA 1.645 63.951 62.300 0.011 0.000 1.024 71 V CB -0.360 31.195 31.823 -0.447 0.000 0.651 71 V HN 0.049 nan 8.190 nan 0.000 0.449 72 D N 0.190 120.612 120.400 0.036 0.000 2.104 72 D HA -0.149 4.490 4.640 -0.002 0.000 0.194 72 D C 2.155 178.461 176.300 0.010 0.000 0.994 72 D CA 1.588 55.603 54.000 0.025 0.000 0.830 72 D CB -0.193 40.637 40.800 0.050 0.000 0.959 72 D HN 0.369 nan 8.370 nan 0.000 0.452 73 A N 0.374 123.209 122.820 0.025 0.000 1.933 73 A HA -0.025 4.294 4.320 -0.002 0.000 0.218 73 A C 2.312 179.883 177.584 -0.021 0.000 1.175 73 A CA 2.240 54.278 52.037 0.002 0.000 0.628 73 A CB -0.932 18.072 19.000 0.006 0.000 0.814 73 A HN 0.291 nan 8.150 nan 0.000 0.444 74 A N -0.455 122.362 122.820 -0.004 0.000 1.877 74 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 74 A C 2.232 179.774 177.584 -0.070 0.000 1.186 74 A CA 1.864 53.890 52.037 -0.018 0.000 0.620 74 A CB -1.007 18.032 19.000 0.065 0.000 0.822 74 A HN 0.432 nan 8.150 nan 0.000 0.443 75 V N 0.019 119.884 119.914 -0.082 0.000 2.295 75 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 75 V C 2.608 178.598 176.094 -0.173 0.000 1.049 75 V CA 2.241 64.444 62.300 -0.162 0.000 1.024 75 V CB -0.879 30.874 31.823 -0.117 0.000 0.648 75 V HN 0.503 nan 8.190 nan 0.000 0.447 76 R N 0.146 120.587 120.500 -0.098 0.000 2.120 76 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 76 R C 2.457 178.704 176.300 -0.088 0.000 1.123 76 R CA 1.380 57.431 56.100 -0.081 0.000 0.975 76 R CB -0.751 29.523 30.300 -0.043 0.000 0.866 76 R HN 0.615 nan 8.270 nan 0.000 0.446 77 G N 0.880 109.629 108.800 -0.085 0.000 2.422 77 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 77 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 77 G C 1.422 176.261 174.900 -0.101 0.000 1.146 77 G CA 0.382 45.435 45.100 -0.078 0.000 0.769 77 G HN 0.170 nan 8.290 nan 0.000 0.547 78 I N 0.292 120.770 120.570 -0.155 0.000 2.202 78 I HA -0.094 4.075 4.170 -0.002 0.000 0.242 78 I C 2.584 178.590 176.117 -0.185 0.000 1.091 78 I CA 0.707 61.886 61.300 -0.202 0.000 1.368 78 I CB -0.073 37.685 38.000 -0.403 0.000 1.058 78 I HN 0.115 nan 8.210 nan 0.000 0.410 79 L N -0.087 121.015 121.223 -0.203 0.000 2.201 79 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 79 L C 2.385 179.215 176.870 -0.066 0.000 1.105 79 L CA 1.089 55.850 54.840 -0.131 0.000 0.775 79 L CB -0.519 41.474 42.059 -0.110 0.000 0.913 79 L HN 0.158 nan 8.230 nan 0.000 0.440 80 R N -0.512 119.950 120.500 -0.063 0.000 2.275 80 R HA 0.035 4.374 4.340 -0.002 0.000 0.199 80 R C 0.644 176.925 176.300 -0.032 0.000 0.989 80 R CA -0.088 55.989 56.100 -0.039 0.000 1.016 80 R CB -0.143 30.135 30.300 -0.037 0.000 0.918 80 R HN 0.250 nan 8.270 nan 0.000 0.473 81 N N 0.717 119.395 118.700 -0.038 0.000 2.444 81 N HA 0.079 4.817 4.740 -0.002 0.000 0.271 81 N C 0.395 175.898 175.510 -0.011 0.000 1.069 81 N CA 0.071 53.106 53.050 -0.025 0.000 0.965 81 N CB 1.700 40.169 38.487 -0.030 0.000 1.092 81 N HN 0.030 nan 8.380 nan 0.000 0.476 82 A N 4.317 127.134 122.820 -0.005 0.000 1.969 82 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 82 A C 1.970 179.559 177.584 0.009 0.000 1.169 82 A CA 1.306 53.345 52.037 0.003 0.000 0.635 82 A CB -0.056 18.945 19.000 0.002 0.000 0.810 82 A HN 0.656 nan 8.150 nan 0.000 0.445 83 K N -0.302 120.103 120.400 0.008 0.000 2.167 83 K HA 0.166 4.485 4.320 -0.002 0.000 0.203 83 K C 1.745 178.359 176.600 0.024 0.000 1.052 83 K CA 0.757 57.053 56.287 0.014 0.000 0.956 83 K CB -0.271 32.237 32.500 0.013 0.000 0.735 83 K HN 0.504 nan 8.250 nan 0.000 0.451 84 L N 0.213 121.447 121.223 0.019 0.000 2.049 84 L HA -0.095 4.244 4.340 -0.002 0.000 0.203 84 L C 2.377 179.289 176.870 0.070 0.000 1.074 84 L CA 1.059 55.919 54.840 0.033 0.000 0.749 84 L CB -0.487 41.571 42.059 -0.002 0.000 0.907 84 L HN 0.147 nan 8.230 nan 0.000 0.439 85 K N 0.330 120.757 120.400 0.045 0.000 2.032 85 K HA -0.230 4.089 4.320 -0.002 0.000 0.218 85 K C -0.378 176.297 176.600 0.124 0.000 1.054 85 K CA 2.387 58.718 56.287 0.074 0.000 0.941 85 K CB -1.054 31.467 32.500 0.034 0.000 0.720 85 K HN 0.220 nan 8.250 nan 0.000 0.449 86 P HA -0.100 nan 4.420 nan 0.000 0.217 86 P C 1.546 178.896 177.300 0.084 0.000 1.150 86 P CA 1.049 64.193 63.100 0.072 0.000 0.832 86 P CB -0.023 31.702 31.700 0.042 0.000 0.787 87 V N -1.170 118.802 119.914 0.097 0.000 2.323 87 V HA -0.240 3.879 4.120 -0.002 0.000 0.244 87 V C 2.498 178.672 176.094 0.132 0.000 1.041 87 V CA 1.533 63.890 62.300 0.095 0.000 1.025 87 V CB -1.609 30.263 31.823 0.082 0.000 0.656 87 V HN -0.040 nan 8.190 nan 0.000 0.451 88 Y N 1.754 122.080 120.300 0.044 0.000 2.114 88 Y HA -0.304 4.244 4.550 -0.003 0.000 0.282 88 Y C 2.309 178.238 175.900 0.049 0.000 1.165 88 Y CA 2.258 60.389 58.100 0.052 0.000 1.148 88 Y CB -0.358 38.122 38.460 0.035 0.000 0.972 88 Y HN 0.297 nan 8.280 nan 0.000 0.504 89 D N -1.001 119.488 120.400 0.149 0.000 2.310 89 D HA -0.109 4.529 4.640 -0.002 0.000 0.212 89 D C 2.219 178.512 176.300 -0.011 0.000 0.965 89 D CA 1.304 55.331 54.000 0.045 0.000 0.879 89 D CB -0.314 40.546 40.800 0.100 0.000 0.921 89 D HN 0.499 nan 8.370 nan 0.000 0.510 90 S N -0.747 114.959 115.700 0.011 0.000 2.562 90 S HA 0.060 4.529 4.470 -0.002 0.000 0.221 90 S C 0.938 175.552 174.600 0.024 0.000 0.975 90 S CA -0.152 58.059 58.200 0.019 0.000 0.918 90 S CB -0.061 63.159 63.200 0.034 0.000 0.772 90 S HN 0.060 nan 8.310 nan 0.000 0.531 91 L N 2.769 123.977 121.223 -0.026 0.000 2.416 91 L HA 0.421 4.759 4.340 -0.002 0.000 0.262 91 L C 0.655 177.478 176.870 -0.078 0.000 1.093 91 L CA -1.027 53.812 54.840 -0.001 0.000 0.801 91 L CB 0.454 42.487 42.059 -0.044 0.000 1.191 91 L HN 0.272 nan 8.230 nan 0.000 0.459 92 D N 0.704 121.068 120.400 -0.061 0.000 2.414 92 D HA 0.090 4.728 4.640 -0.002 0.000 0.251 92 D C 0.749 176.963 176.300 -0.145 0.000 1.252 92 D CA -0.099 53.846 54.000 -0.093 0.000 0.999 92 D CB 1.266 42.008 40.800 -0.097 0.000 1.093 92 D HN 0.564 nan 8.370 nan 0.000 0.515 93 A N 0.293 123.043 122.820 -0.117 0.000 1.969 93 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 93 A C 2.357 179.852 177.584 -0.148 0.000 1.169 93 A CA 1.155 53.129 52.037 -0.105 0.000 0.635 93 A CB -0.763 18.218 19.000 -0.032 0.000 0.810 93 A HN 0.419 nan 8.150 nan 0.000 0.445 94 V N 0.032 119.799 119.914 -0.244 0.000 2.270 94 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 94 V C 2.549 178.353 176.094 -0.483 0.000 1.043 94 V CA 2.082 64.092 62.300 -0.484 0.000 1.014 94 V CB -0.838 30.565 31.823 -0.699 0.000 0.645 94 V HN 0.515 nan 8.190 nan 0.000 0.447 95 R N -0.178 120.096 120.500 -0.378 0.000 2.127 95 R HA -0.144 4.195 4.340 -0.002 0.000 0.238 95 R C 2.486 178.666 176.300 -0.201 0.000 1.134 95 R CA 1.333 57.255 56.100 -0.297 0.000 0.975 95 R CB -0.357 29.843 30.300 -0.167 0.000 0.865 95 R HN 0.465 nan 8.270 nan 0.000 0.447 96 R N -0.319 120.061 120.500 -0.199 0.000 2.152 96 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 96 R C 2.270 178.552 176.300 -0.030 0.000 1.117 96 R CA 1.121 57.119 56.100 -0.171 0.000 0.981 96 R CB -0.224 29.874 30.300 -0.337 0.000 0.870 96 R HN 0.259 nan 8.270 nan 0.000 0.451 97 C N -0.376 118.849 119.300 -0.125 0.000 2.466 97 C HA 0.007 4.466 4.460 -0.002 0.000 0.278 97 C C 2.857 177.746 174.990 -0.168 0.000 1.288 97 C CA 0.683 59.650 59.018 -0.085 0.000 1.722 97 C CB -0.754 26.977 27.740 -0.014 0.000 2.017 97 C HN 0.590 nan 8.230 nan 0.000 0.488 98 A N 0.616 123.209 122.820 -0.379 0.000 1.940 98 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 98 A C 2.334 179.702 177.584 -0.361 0.000 1.176 98 A CA 2.214 53.874 52.037 -0.628 0.000 0.631 98 A CB -0.829 17.138 19.000 -1.722 0.000 0.814 98 A HN 0.588 nan 8.150 nan 0.000 0.446 99 A N -0.173 122.613 122.820 -0.056 0.000 1.898 99 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 99 A C 2.106 179.768 177.584 0.130 0.000 1.181 99 A CA 1.454 53.639 52.037 0.246 0.000 0.620 99 A CB -0.571 18.661 19.000 0.388 0.000 0.819 99 A HN 0.497 nan 8.150 nan 0.000 0.442 100 I N -0.021 120.610 120.570 0.102 0.000 2.226 100 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 100 I C 2.486 178.640 176.117 0.061 0.000 1.100 100 I CA 1.251 62.588 61.300 0.061 0.000 1.374 100 I CB -0.437 37.580 38.000 0.028 0.000 1.057 100 I HN 0.388 nan 8.210 nan 0.000 0.413 101 N N 0.976 119.687 118.700 0.019 0.000 2.069 101 N HA -0.263 4.476 4.740 -0.002 0.000 0.191 101 N C 1.900 177.484 175.510 0.123 0.000 1.031 101 N CA 1.728 54.811 53.050 0.055 0.000 0.852 101 N CB -0.149 38.360 38.487 0.037 0.000 1.018 101 N HN 0.414 nan 8.380 nan 0.000 0.423 102 Q N 0.004 119.833 119.800 0.048 0.000 2.096 102 Q HA -0.088 4.251 4.340 -0.002 0.000 0.204 102 Q C 2.081 178.026 176.000 -0.092 0.000 0.982 102 Q CA 1.368 57.112 55.803 -0.098 0.000 0.850 102 Q CB 0.139 28.712 28.738 -0.276 0.000 0.901 102 Q HN 0.189 nan 8.270 nan 0.000 0.422 103 V N 0.371 120.270 119.914 -0.025 0.000 2.343 103 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 103 V C 1.888 178.012 176.094 0.050 0.000 1.051 103 V CA 1.842 64.130 62.300 -0.019 0.000 1.036 103 V CB -0.634 31.178 31.823 -0.018 0.000 0.654 103 V HN 0.408 nan 8.190 nan 0.000 0.451 104 F N 0.477 120.411 119.950 -0.026 0.000 2.134 104 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 104 F C 2.611 178.430 175.800 0.032 0.000 1.097 104 F CA 2.329 60.338 58.000 0.015 0.000 1.264 104 F CB -0.088 38.944 39.000 0.053 0.000 1.001 104 F HN 0.116 nan 8.300 nan 0.000 0.479 105 Q N 0.133 120.132 119.800 0.332 0.000 2.083 105 Q HA -0.176 4.163 4.340 -0.002 0.000 0.198 105 Q C 1.982 178.035 176.000 0.089 0.000 0.969 105 Q CA 1.842 57.794 55.803 0.249 0.000 0.838 105 Q CB -0.074 28.842 28.738 0.297 0.000 0.900 105 Q HN 0.633 nan 8.270 nan 0.000 0.436 106 M N -2.374 117.225 119.600 -0.001 0.000 2.313 106 M HA 0.372 4.851 4.480 -0.002 0.000 0.273 106 M C 0.344 176.610 176.300 -0.056 0.000 1.049 106 M CA 0.640 55.917 55.300 -0.037 0.000 1.004 106 M CB 1.318 33.863 32.600 -0.091 0.000 1.461 106 M HN 0.093 nan 8.290 nan 0.000 0.514 107 G N 2.729 111.484 108.800 -0.074 0.000 2.716 107 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.686 107 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.686 107 G C 0.051 174.909 174.900 -0.070 0.000 1.337 107 G CA 0.085 45.140 45.100 -0.076 0.000 0.829 107 G HN 0.698 nan 8.290 nan 0.000 0.599 108 E N -0.000 120.163 120.200 -0.062 0.000 2.265 108 E HA -0.175 4.174 4.350 -0.002 0.000 0.196 108 E C 2.070 178.650 176.600 -0.034 0.000 0.996 108 E CA 2.207 58.575 56.400 -0.053 0.000 0.832 108 E CB -0.351 29.317 29.700 -0.053 0.000 0.756 108 E HN 0.798 nan 8.360 nan 0.000 0.491 109 T N -0.736 113.802 114.554 -0.027 0.000 2.623 109 T HA -0.011 4.338 4.350 -0.002 0.000 0.254 109 T C 2.161 176.874 174.700 0.022 0.000 1.075 109 T CA 1.060 63.157 62.100 -0.004 0.000 1.177 109 T CB -1.411 67.452 68.868 -0.009 0.000 0.869 109 T HN 0.267 nan 8.240 nan 0.000 0.403 110 G N 1.388 110.200 108.800 0.021 0.000 2.547 110 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.221 110 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.221 110 G C 1.683 176.644 174.900 0.103 0.000 1.140 110 G CA 1.526 46.668 45.100 0.070 0.000 0.760 110 G HN 0.503 nan 8.290 nan 0.000 0.583 111 V N 1.238 121.124 119.914 -0.046 0.000 2.453 111 V HA 0.023 4.141 4.120 -0.002 0.000 0.247 111 V C 3.221 179.346 176.094 0.050 0.000 1.048 111 V CA 1.604 63.825 62.300 -0.131 0.000 1.049 111 V CB -0.845 30.836 31.823 -0.237 0.000 0.672 111 V HN 0.475 nan 8.190 nan 0.000 0.457 112 A N 0.829 123.675 122.820 0.044 0.000 2.186 112 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 112 A C 2.085 179.725 177.584 0.093 0.000 1.159 112 A CA 1.565 53.635 52.037 0.055 0.000 0.680 112 A CB -0.744 18.268 19.000 0.020 0.000 0.787 112 A HN 0.579 nan 8.150 nan 0.000 0.467 113 G N -2.680 106.212 108.800 0.154 0.000 3.284 113 G HA2 0.315 4.274 3.960 -0.002 0.000 0.236 113 G HA3 0.315 4.274 3.960 -0.002 0.000 0.236 113 G C 0.175 175.122 174.900 0.079 0.000 1.158 113 G CA -0.158 45.005 45.100 0.106 0.000 0.774 113 G HN 0.336 nan 8.290 nan 0.000 0.545 114 F N 1.124 121.052 119.950 -0.036 0.000 2.916 114 F HA 0.249 4.774 4.527 -0.003 0.000 0.294 114 F C 2.048 177.821 175.800 -0.044 0.000 1.189 114 F CA -0.328 57.646 58.000 -0.042 0.000 1.369 114 F CB 0.197 39.153 39.000 -0.074 0.000 0.961 114 F HN -0.036 nan 8.300 nan 0.000 0.508 115 T N -0.121 114.475 114.554 0.071 0.000 2.653 115 T HA -0.248 4.101 4.350 -0.002 0.000 0.268 115 T C 2.040 176.747 174.700 0.012 0.000 1.035 115 T CA 1.893 64.012 62.100 0.032 0.000 1.154 115 T CB -0.083 68.787 68.868 0.004 0.000 0.862 115 T HN 0.333 nan 8.240 nan 0.000 0.441 116 N N 0.725 119.420 118.700 -0.009 0.000 2.270 116 N HA -0.004 4.735 4.740 -0.002 0.000 0.181 116 N C 2.179 177.684 175.510 -0.008 0.000 1.016 116 N CA 0.895 53.935 53.050 -0.018 0.000 0.870 116 N CB -0.354 38.113 38.487 -0.034 0.000 0.979 116 N HN 0.314 nan 8.380 nan 0.000 0.431 117 S N 1.644 117.357 115.700 0.022 0.000 2.368 117 S HA 0.019 4.488 4.470 -0.002 0.000 0.225 117 S C 2.193 176.781 174.600 -0.020 0.000 1.030 117 S CA 0.548 58.761 58.200 0.023 0.000 0.999 117 S CB -0.309 62.960 63.200 0.115 0.000 0.844 117 S HN 0.227 nan 8.310 nan 0.000 0.459 118 L N 1.500 122.727 121.223 0.007 0.000 2.013 118 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 118 L C 2.724 179.579 176.870 -0.024 0.000 1.073 118 L CA 1.560 56.393 54.840 -0.011 0.000 0.753 118 L CB -0.535 41.534 42.059 0.018 0.000 0.890 118 L HN 0.347 nan 8.230 nan 0.000 0.432 119 R N -0.488 119.998 120.500 -0.023 0.000 2.096 119 R HA -0.146 4.192 4.340 -0.002 0.000 0.235 119 R C 2.170 178.430 176.300 -0.066 0.000 1.127 119 R CA 1.288 57.365 56.100 -0.038 0.000 0.968 119 R CB -0.478 29.801 30.300 -0.035 0.000 0.861 119 R HN 0.352 nan 8.270 nan 0.000 0.440 120 M N 0.839 120.398 119.600 -0.069 0.000 2.229 120 M HA -0.084 4.395 4.480 -0.002 0.000 0.264 120 M C 2.197 178.405 176.300 -0.153 0.000 1.063 120 M CA 1.474 56.712 55.300 -0.104 0.000 1.114 120 M CB -0.171 32.384 32.600 -0.075 0.000 1.387 120 M HN 0.143 nan 8.290 nan 0.000 0.420 121 L N -0.305 120.859 121.223 -0.099 0.000 2.109 121 L HA -0.207 4.132 4.340 -0.002 0.000 0.207 121 L C 2.629 179.439 176.870 -0.101 0.000 1.086 121 L CA 1.246 56.052 54.840 -0.057 0.000 0.760 121 L CB -0.577 41.468 42.059 -0.023 0.000 0.910 121 L HN 0.418 nan 8.230 nan 0.000 0.437 122 Q N 0.080 119.835 119.800 -0.076 0.000 2.167 122 Q HA -0.234 4.104 4.340 -0.002 0.000 0.202 122 Q C 1.858 177.778 176.000 -0.133 0.000 0.970 122 Q CA 1.371 57.134 55.803 -0.066 0.000 0.855 122 Q CB 0.098 28.818 28.738 -0.030 0.000 0.911 122 Q HN 0.543 nan 8.270 nan 0.000 0.438 123 Q N -0.143 119.546 119.800 -0.184 0.000 2.403 123 Q HA 0.023 4.362 4.340 -0.002 0.000 0.203 123 Q C -0.414 175.366 176.000 -0.366 0.000 0.932 123 Q CA 0.247 55.922 55.803 -0.212 0.000 0.945 123 Q CB 0.468 29.094 28.738 -0.185 0.000 1.045 123 Q HN 0.257 nan 8.270 nan 0.000 0.511 124 K N 0.006 120.037 120.400 -0.614 0.000 3.192 124 K HA -0.186 4.133 4.320 -0.002 0.000 0.278 124 K C -0.675 175.113 176.600 -1.352 0.000 1.164 124 K CA 0.533 56.012 56.287 -1.348 0.000 0.816 124 K CB -1.490 30.463 32.500 -0.912 0.000 1.256 124 K HN 0.254 nan 8.250 nan 0.000 0.497 125 R N 0.568 120.613 120.500 -0.759 0.000 3.235 125 R HA 0.087 4.426 4.340 -0.002 0.000 0.232 125 R C 0.808 176.961 176.300 -0.245 0.000 1.475 125 R CA -0.271 55.576 56.100 -0.422 0.000 1.405 125 R CB -0.283 29.881 30.300 -0.226 0.000 1.266 125 R HN 0.274 nan 8.270 nan 0.000 0.650 126 W N 0.924 122.225 121.300 0.001 0.000 2.315 126 W HA -0.221 4.438 4.660 -0.000 0.000 0.323 126 W C 1.290 177.819 176.519 0.017 0.000 1.233 126 W CA 0.574 57.928 57.345 0.015 0.000 1.267 126 W CB -0.146 29.331 29.460 0.028 0.000 1.160 126 W HN 0.359 nan 8.180 nan 0.000 0.474 127 D N 0.051 120.588 120.400 0.229 0.000 2.178 127 D HA -0.140 4.499 4.640 -0.002 0.000 0.202 127 D C 1.755 178.104 176.300 0.082 0.000 0.974 127 D CA 1.446 55.529 54.000 0.137 0.000 0.841 127 D CB -0.520 40.338 40.800 0.098 0.000 0.953 127 D HN 0.322 nan 8.370 nan 0.000 0.478 128 E N 0.354 120.581 120.200 0.046 0.000 2.072 128 E HA -0.038 4.311 4.350 -0.002 0.000 0.190 128 E C 2.093 178.706 176.600 0.022 0.000 0.982 128 E CA 0.909 57.317 56.400 0.014 0.000 0.803 128 E CB -0.027 29.660 29.700 -0.022 0.000 0.755 128 E HN 0.202 nan 8.360 nan 0.000 0.453 129 A N 1.298 124.140 122.820 0.037 0.000 1.972 129 A HA -0.103 4.216 4.320 -0.002 0.000 0.219 129 A C 2.337 179.963 177.584 0.070 0.000 1.169 129 A CA 1.565 53.623 52.037 0.036 0.000 0.635 129 A CB -0.571 18.448 19.000 0.032 0.000 0.810 129 A HN 0.294 nan 8.150 nan 0.000 0.446 130 A N -0.507 122.379 122.820 0.111 0.000 1.877 130 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 130 A C 2.234 179.851 177.584 0.056 0.000 1.186 130 A CA 1.768 53.878 52.037 0.121 0.000 0.620 130 A CB -0.975 18.105 19.000 0.134 0.000 0.822 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 1.248 121.177 119.914 0.026 0.000 2.287 131 V HA -0.294 3.825 4.120 -0.002 0.000 0.248 131 V C 2.545 178.625 176.094 -0.024 0.000 1.053 131 V CA 2.225 64.513 62.300 -0.020 0.000 1.027 131 V CB -0.963 30.852 31.823 -0.014 0.000 0.646 131 V HN 0.754 nan 8.190 nan 0.000 0.447 132 N N 0.200 118.903 118.700 0.004 0.000 2.104 132 N HA -0.169 4.570 4.740 -0.002 0.000 0.190 132 N C 1.885 177.428 175.510 0.055 0.000 1.024 132 N CA 1.625 54.680 53.050 0.008 0.000 0.853 132 N CB -0.136 38.356 38.487 0.008 0.000 1.008 132 N HN 0.436 nan 8.380 nan 0.000 0.424 133 L N 0.787 122.085 121.223 0.126 0.000 2.191 133 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 133 L C 2.509 179.542 176.870 0.272 0.000 1.103 133 L CA 1.064 56.091 54.840 0.312 0.000 0.769 133 L CB -0.332 41.971 42.059 0.406 0.000 0.908 133 L HN 0.193 nan 8.230 nan 0.000 0.438 134 A N -0.326 122.483 122.820 -0.018 0.000 2.066 134 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 134 A C 1.296 178.729 177.584 -0.250 0.000 1.157 134 A CA 0.749 52.537 52.037 -0.415 0.000 0.670 134 A CB -0.243 18.311 19.000 -0.743 0.000 0.804 134 A HN 0.297 nan 8.150 nan 0.000 0.453 135 K N 1.839 122.196 120.400 -0.071 0.000 2.480 135 K HA 0.243 4.562 4.320 -0.002 0.000 0.241 135 K C -0.566 176.054 176.600 0.033 0.000 1.261 135 K CA 0.311 56.586 56.287 -0.020 0.000 1.193 135 K CB -0.306 32.172 32.500 -0.037 0.000 1.598 135 K HN 0.486 nan 8.250 nan 0.000 0.278 136 S N -1.010 114.774 115.700 0.139 0.000 2.565 136 S HA 0.276 4.745 4.470 -0.002 0.000 0.269 136 S C 0.533 175.296 174.600 0.271 0.000 1.153 136 S CA -1.168 57.145 58.200 0.190 0.000 0.835 136 S CB 2.053 65.473 63.200 0.366 0.000 1.122 136 S HN 0.471 nan 8.310 nan 0.000 0.462 137 R N -0.236 120.406 120.500 0.238 0.000 2.091 137 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 137 R C 1.873 178.365 176.300 0.321 0.000 1.136 137 R CA 2.075 58.312 56.100 0.228 0.000 0.959 137 R CB -0.477 29.940 30.300 0.194 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.437 138 W N 0.644 122.087 121.300 0.239 0.000 2.318 138 W HA -0.318 4.341 4.660 -0.001 0.000 0.313 138 W C 1.902 178.567 176.519 0.245 0.000 1.221 138 W CA 1.994 59.492 57.345 0.254 0.000 1.266 138 W CB -0.943 28.733 29.460 0.360 0.000 1.150 138 W HN 0.217 nan 8.180 nan 0.000 0.496 139 Y N 1.575 121.882 120.300 0.010 0.000 2.200 139 Y HA -0.215 4.334 4.550 -0.002 0.000 0.290 139 Y C 2.167 177.977 175.900 -0.150 0.000 1.137 139 Y CA 2.689 60.614 58.100 -0.290 0.000 1.163 139 Y CB -1.016 37.377 38.460 -0.112 0.000 0.988 139 Y HN 0.013 nan 8.280 nan 0.000 0.518 140 N N -0.387 118.347 118.700 0.056 0.000 2.149 140 N HA -0.195 4.544 4.740 -0.002 0.000 0.188 140 N C 1.640 177.099 175.510 -0.086 0.000 1.019 140 N CA 1.634 54.669 53.050 -0.025 0.000 0.857 140 N CB -0.110 38.431 38.487 0.089 0.000 0.997 140 N HN 0.384 nan 8.380 nan 0.000 0.426 141 Q N -0.681 119.099 119.800 -0.034 0.000 2.250 141 Q HA 0.067 4.406 4.340 -0.002 0.000 0.200 141 Q C 0.431 176.381 176.000 -0.083 0.000 0.941 141 Q CA 1.001 56.785 55.803 -0.031 0.000 0.872 141 Q CB 0.244 29.006 28.738 0.041 0.000 0.965 141 Q HN 0.458 nan 8.270 nan 0.000 0.480 142 T N -2.089 112.373 114.554 -0.153 0.000 3.542 142 T HA 0.274 4.623 4.350 -0.002 0.000 0.276 142 T C -2.310 172.185 174.700 -0.341 0.000 1.412 142 T CA -1.492 60.502 62.100 -0.177 0.000 1.664 142 T CB 1.284 70.109 68.868 -0.072 0.000 0.863 142 T HN -0.122 nan 8.240 nan 0.000 0.661 143 P HA -0.115 nan 4.420 nan 0.000 0.215 143 P C 1.260 178.328 177.300 -0.387 0.000 1.153 143 P CA 1.154 63.879 63.100 -0.625 0.000 0.853 143 P CB 0.191 31.500 31.700 -0.651 0.000 0.788 144 N N -0.145 118.407 118.700 -0.247 0.000 2.142 144 N HA -0.138 4.601 4.740 -0.002 0.000 0.186 144 N C 2.057 177.481 175.510 -0.144 0.000 1.023 144 N CA 0.915 53.865 53.050 -0.166 0.000 0.852 144 N CB -0.651 37.766 38.487 -0.118 0.000 0.998 144 N HN 0.204 nan 8.380 nan 0.000 0.424 145 R N 1.043 121.468 120.500 -0.125 0.000 2.062 145 R HA 0.001 4.340 4.340 -0.002 0.000 0.231 145 R C 2.155 178.410 176.300 -0.075 0.000 1.136 145 R CA 1.318 57.387 56.100 -0.050 0.000 0.948 145 R CB -0.270 30.050 30.300 0.033 0.000 0.845 145 R HN 0.157 nan 8.270 nan 0.000 0.430 146 A N 1.546 124.187 122.820 -0.298 0.000 1.917 146 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 146 A C 2.022 179.503 177.584 -0.172 0.000 1.182 146 A CA 1.909 53.590 52.037 -0.593 0.000 0.633 146 A CB -0.439 17.858 19.000 -1.172 0.000 0.819 146 A HN 0.383 nan 8.150 nan 0.000 0.448 147 K N -0.777 119.568 120.400 -0.091 0.000 2.063 147 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 147 K C 2.315 178.931 176.600 0.025 0.000 1.048 147 K CA 1.628 57.933 56.287 0.029 0.000 0.928 147 K CB -0.216 32.286 32.500 0.004 0.000 0.713 147 K HN 0.442 nan 8.250 nan 0.000 0.442 148 R N 0.396 120.876 120.500 -0.033 0.000 2.075 148 R HA -0.078 4.261 4.340 -0.002 0.000 0.232 148 R C 2.326 178.703 176.300 0.128 0.000 1.126 148 R CA 1.156 57.212 56.100 -0.074 0.000 0.963 148 R CB -0.356 29.723 30.300 -0.369 0.000 0.858 148 R HN 0.020 nan 8.270 nan 0.000 0.435 149 V N 1.394 121.434 119.914 0.210 0.000 2.358 149 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 149 V C 2.262 178.487 176.094 0.218 0.000 1.047 149 V CA 1.538 63.980 62.300 0.237 0.000 1.035 149 V CB -0.364 31.711 31.823 0.419 0.000 0.658 149 V HN 0.265 nan 8.190 nan 0.000 0.452 150 I N 0.100 120.881 120.570 0.351 0.000 2.208 150 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 150 I C 2.533 178.803 176.117 0.256 0.000 1.097 150 I CA 1.904 63.447 61.300 0.405 0.000 1.363 150 I CB -0.586 37.596 38.000 0.303 0.000 1.051 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.120 114.520 114.554 0.143 0.000 2.833 151 T HA -0.146 4.203 4.350 -0.002 0.000 0.269 151 T C 1.875 176.585 174.700 0.018 0.000 1.054 151 T CA 1.853 63.998 62.100 0.075 0.000 1.135 151 T CB -0.250 68.644 68.868 0.043 0.000 0.869 151 T HN 0.381 nan 8.240 nan 0.000 0.466 152 T N 1.406 115.956 114.554 -0.006 0.000 2.737 152 T HA 0.009 4.358 4.350 -0.002 0.000 0.265 152 T C 1.590 176.157 174.700 -0.221 0.000 1.038 152 T CA 1.048 63.047 62.100 -0.169 0.000 1.144 152 T CB -0.518 68.220 68.868 -0.217 0.000 0.866 152 T HN 0.382 nan 8.240 nan 0.000 0.434 153 F N 0.973 120.876 119.950 -0.077 0.000 2.186 153 F HA 0.003 4.529 4.527 -0.001 0.000 0.299 153 F C 2.790 178.477 175.800 -0.189 0.000 1.090 153 F CA 0.779 58.712 58.000 -0.111 0.000 1.307 153 F CB -0.085 38.950 39.000 0.059 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N 0.199 120.781 120.500 0.136 0.000 2.092 154 R HA -0.144 4.195 4.340 -0.002 0.000 0.231 154 R C 2.095 178.308 176.300 -0.146 0.000 1.119 154 R CA 1.952 58.094 56.100 0.071 0.000 0.970 154 R CB -0.351 30.015 30.300 0.110 0.000 0.864 154 R HN 0.363 nan 8.270 nan 0.000 0.440 155 T N -4.714 109.727 114.554 -0.188 0.000 3.015 155 T HA 0.191 4.540 4.350 -0.002 0.000 0.250 155 T C 1.291 175.781 174.700 -0.350 0.000 1.057 155 T CA 0.569 62.531 62.100 -0.230 0.000 1.066 155 T CB 0.676 69.468 68.868 -0.127 0.000 0.959 155 T HN 0.358 nan 8.240 nan 0.000 0.488 156 G N 1.806 110.350 108.800 -0.427 0.000 2.153 156 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.252 156 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.252 156 G C 0.252 174.913 174.900 -0.399 0.000 0.994 156 G CA 0.847 45.673 45.100 -0.457 0.000 0.698 156 G HN 1.256 nan 8.290 nan 0.000 0.521 157 T N -4.643 109.698 114.554 -0.355 0.000 2.888 157 T HA 0.576 4.925 4.350 -0.002 0.000 0.288 157 T C 0.245 174.724 174.700 -0.368 0.000 1.063 157 T CA -0.574 61.343 62.100 -0.305 0.000 1.010 157 T CB 1.340 70.143 68.868 -0.108 0.000 1.214 157 T HN 0.291 nan 8.240 nan 0.000 0.533 158 W N 0.584 121.883 121.300 -0.001 0.000 3.305 158 W HA 0.256 4.916 4.660 -0.001 0.000 0.392 158 W C 0.735 177.316 176.519 0.102 0.000 1.121 158 W CA -0.585 56.795 57.345 0.058 0.000 1.909 158 W CB -0.011 29.467 29.460 0.031 0.000 1.065 158 W HN 0.730 nan 8.180 nan 0.000 0.714 159 D N 0.765 121.287 120.400 0.204 0.000 2.158 159 D HA -0.214 4.425 4.640 -0.002 0.000 0.197 159 D C 2.193 178.569 176.300 0.126 0.000 0.995 159 D CA 1.639 55.726 54.000 0.145 0.000 0.846 159 D CB -0.554 40.286 40.800 0.067 0.000 0.941 159 D HN 0.229 nan 8.370 nan 0.000 0.456 160 A N -0.520 122.371 122.820 0.119 0.000 2.172 160 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 160 A C 1.255 178.729 177.584 -0.182 0.000 1.154 160 A CA 0.706 52.718 52.037 -0.042 0.000 0.701 160 A CB -0.520 18.420 19.000 -0.101 0.000 0.789 160 A HN 0.260 nan 8.150 nan 0.000 0.465 161 Y N -0.225 120.154 120.300 0.131 0.000 2.467 161 Y HA 0.169 4.718 4.550 -0.002 0.000 0.250 161 Y C 0.812 176.754 175.900 0.070 0.000 1.155 161 Y CA 0.273 58.442 58.100 0.115 0.000 1.249 161 Y CB 0.164 38.735 38.460 0.185 0.000 1.146 161 Y HN 0.494 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.502 120.400 0.170 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.349 56.287 0.103 0.000 0.838 162 K CB 0.000 32.528 32.500 0.046 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543