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 1tqo_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYEYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWSED 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.004 176.870 0.224 0.000 1.165 7 L CA 0.000 54.944 54.840 0.173 0.000 0.813 7 L CB 0.000 42.130 42.059 0.118 0.000 0.961 8 H N -0.259 118.885 119.070 0.123 0.000 2.894 8 H HA 0.505 4.584 4.556 -0.796 0.000 0.367 8 H C -1.735 173.652 175.328 0.099 0.000 1.144 8 H CA -1.059 55.042 56.048 0.089 0.000 1.180 8 H CB 1.987 31.799 29.762 0.084 0.000 1.758 8 H HN 0.470 nan 8.280 nan 0.000 0.541 9 K N 2.088 122.522 120.400 0.057 0.000 2.270 9 K HA 0.275 4.085 4.320 -0.850 0.000 0.276 9 K C -0.239 176.411 176.600 0.082 0.000 1.023 9 K CA -0.225 56.056 56.287 -0.009 0.000 0.955 9 K CB 1.232 33.655 32.500 -0.128 0.000 0.975 9 K HN 0.593 nan 8.250 nan 0.000 0.471 10 E N 2.670 122.917 120.200 0.079 0.000 2.312 10 E HA 0.304 4.144 4.350 -0.850 0.000 0.267 10 E C -2.522 174.157 176.600 0.131 0.000 0.894 10 E CA -2.294 54.209 56.400 0.172 0.000 0.773 10 E CB 1.976 31.872 29.700 0.326 0.000 1.241 10 E HN 0.369 nan 8.360 nan 0.000 0.432 11 P HA 0.222 nan 4.420 nan 0.000 0.271 11 P C -1.284 176.093 177.300 0.128 0.000 1.218 11 P CA -0.055 63.099 63.100 0.089 0.000 0.780 11 P CB 1.106 32.843 31.700 0.062 0.000 0.901 12 A N 1.904 124.764 122.820 0.067 0.000 2.612 12 A HA 0.728 4.538 4.320 -0.850 0.000 0.293 12 A C -1.041 176.556 177.584 0.023 0.000 1.075 12 A CA -0.444 51.632 52.037 0.065 0.000 0.680 12 A CB 1.201 20.171 19.000 -0.049 0.000 1.279 12 A HN 0.427 nan 8.150 nan 0.000 0.411 13 T N 1.246 115.820 114.554 0.033 0.000 2.886 13 T HA 0.496 4.336 4.350 -0.850 0.000 0.292 13 T C -0.609 174.102 174.700 0.018 0.000 1.012 13 T CA -0.412 61.700 62.100 0.020 0.000 0.982 13 T CB 1.292 70.177 68.868 0.029 0.000 1.018 13 T HN 0.940 nan 8.240 nan 0.000 0.451 14 L N 3.995 125.219 121.223 0.002 0.000 2.462 14 L HA 0.333 4.163 4.340 -0.850 0.000 0.272 14 L C 0.492 177.372 176.870 0.016 0.000 1.166 14 L CA 0.551 55.393 54.840 0.003 0.000 0.880 14 L CB -0.225 41.828 42.059 -0.009 0.000 1.142 14 L HN 0.769 nan 8.230 nan 0.000 0.473 15 I N 3.007 123.593 120.570 0.028 0.000 2.899 15 I HA 0.166 3.827 4.170 -0.850 0.000 0.257 15 I C 0.476 176.602 176.117 0.016 0.000 1.115 15 I CA 0.085 61.403 61.300 0.029 0.000 1.451 15 I CB 0.111 38.138 38.000 0.046 0.000 1.251 15 I HN 0.614 nan 8.210 nan 0.000 0.456 16 K N 1.030 121.439 120.400 0.015 0.000 2.569 16 K HA 0.527 4.337 4.320 -0.850 0.000 0.259 16 K C -1.509 175.091 176.600 -0.001 0.000 0.932 16 K CA -0.566 55.722 56.287 0.002 0.000 0.833 16 K CB 1.995 34.494 32.500 -0.002 0.000 1.340 16 K HN 0.019 nan 8.250 nan 0.000 0.429 17 A N 4.406 127.218 122.820 -0.012 0.000 2.371 17 A HA 0.403 4.213 4.320 -0.850 0.000 0.257 17 A C 0.562 178.131 177.584 -0.025 0.000 1.089 17 A CA -0.388 51.641 52.037 -0.014 0.000 0.794 17 A CB 0.119 19.109 19.000 -0.017 0.000 1.029 17 A HN 0.636 nan 8.150 nan 0.000 0.488 18 I N 0.255 120.814 120.570 -0.019 0.000 4.083 18 I HA 0.232 3.893 4.170 -0.850 0.000 0.240 18 I C 0.574 176.665 176.117 -0.043 0.000 1.088 18 I CA 0.916 62.194 61.300 -0.038 0.000 1.651 18 I CB -1.224 36.763 38.000 -0.022 0.000 1.573 18 I HN 0.856 nan 8.210 nan 0.000 0.451 19 D N -1.063 119.335 120.400 -0.003 0.000 3.009 19 D HA 0.234 4.364 4.640 -0.850 0.000 0.318 19 D C 1.078 177.415 176.300 0.061 0.000 1.273 19 D CA 0.172 54.193 54.000 0.035 0.000 1.001 19 D CB 0.076 40.904 40.800 0.045 0.000 1.411 19 D HN 0.097 nan 8.370 nan 0.000 0.577 20 G N -0.461 108.389 108.800 0.084 0.000 2.491 20 G HA2 -0.212 3.238 3.960 -0.850 0.000 0.218 20 G HA3 -0.212 3.238 3.960 -0.850 0.000 0.218 20 G C 0.710 175.641 174.900 0.051 0.000 1.180 20 G CA 1.856 47.002 45.100 0.077 0.000 0.774 20 G HN 0.752 nan 8.290 nan 0.000 0.562 21 D N -1.051 119.366 120.400 0.029 0.000 2.479 21 D HA 0.186 4.316 4.640 -0.850 0.000 0.218 21 D C 0.732 177.037 176.300 0.008 0.000 1.177 21 D CA 0.339 54.348 54.000 0.014 0.000 0.830 21 D CB -0.004 40.797 40.800 0.001 0.000 1.014 21 D HN 0.364 nan 8.370 nan 0.000 0.503 22 T N -2.840 111.722 114.554 0.013 0.000 2.906 22 T HA 0.704 4.544 4.350 -0.850 0.000 0.295 22 T C -0.854 173.863 174.700 0.029 0.000 1.061 22 T CA -0.990 61.121 62.100 0.017 0.000 1.000 22 T CB 2.230 71.092 68.868 -0.010 0.000 1.103 22 T HN 0.097 nan 8.240 nan 0.000 0.486 23 V N 0.595 120.543 119.914 0.057 0.000 3.077 23 V HA 0.768 4.378 4.120 -0.850 0.000 0.299 23 V C -1.818 174.336 176.094 0.100 0.000 1.276 23 V CA -0.961 61.371 62.300 0.053 0.000 0.993 23 V CB 2.437 34.276 31.823 0.028 0.000 1.076 23 V HN 1.133 nan 8.190 nan 0.000 0.434 24 K N 4.988 125.433 120.400 0.075 0.000 2.253 24 K HA 0.775 4.585 4.320 -0.850 0.000 0.277 24 K C -1.266 175.403 176.600 0.114 0.000 1.053 24 K CA -0.115 56.233 56.287 0.102 0.000 0.892 24 K CB 0.660 33.194 32.500 0.057 0.000 1.102 24 K HN 0.682 nan 8.250 nan 0.000 0.469 25 L N 3.181 124.525 121.223 0.201 0.000 2.350 25 L HA 0.580 4.410 4.340 -0.850 0.000 0.260 25 L C -0.583 176.426 176.870 0.231 0.000 1.015 25 L CA -1.466 53.472 54.840 0.162 0.000 0.821 25 L CB 1.894 43.982 42.059 0.047 0.000 1.370 25 L HN 0.494 nan 8.230 nan 0.000 0.416 26 M N 2.073 121.775 119.600 0.170 0.000 2.144 26 M HA 0.348 4.318 4.480 -0.850 0.000 0.356 26 M C -1.512 174.949 176.300 0.268 0.000 1.217 26 M CA -0.047 55.363 55.300 0.183 0.000 1.087 26 M CB 0.641 33.303 32.600 0.104 0.000 1.609 26 M HN 0.377 nan 8.290 nan 0.000 0.467 27 Y N 4.688 125.099 120.300 0.184 0.000 2.322 27 Y HA 0.368 4.477 4.550 -0.735 0.000 0.324 27 Y C -0.352 175.651 175.900 0.171 0.000 1.027 27 Y CA -0.925 57.303 58.100 0.214 0.000 1.179 27 Y CB 0.924 39.638 38.460 0.423 0.000 1.136 27 Y HN 0.842 nan 8.280 nan 0.000 0.449 28 K N 4.758 124.942 120.400 -0.361 0.000 3.071 28 K HA -0.232 3.578 4.320 -0.850 0.000 0.265 28 K C 0.905 177.441 176.600 -0.107 0.000 1.060 28 K CA 1.075 57.173 56.287 -0.315 0.000 0.767 28 K CB -1.544 30.647 32.500 -0.515 0.000 1.241 28 K HN 1.423 nan 8.250 nan 0.000 0.486 29 G N -0.247 108.536 108.800 -0.030 0.000 2.176 29 G HA2 -0.350 3.100 3.960 -0.850 0.000 0.253 29 G HA3 -0.350 3.100 3.960 -0.850 0.000 0.253 29 G C -0.226 174.699 174.900 0.041 0.000 0.979 29 G CA 0.707 45.812 45.100 0.008 0.000 0.641 29 G HN 0.487 nan 8.290 nan 0.000 0.530 30 Q N 0.319 120.163 119.800 0.075 0.000 2.316 30 Q HA 0.610 4.440 4.340 -0.850 0.000 0.264 30 Q C -3.027 173.062 176.000 0.147 0.000 0.987 30 Q CA -2.367 53.497 55.803 0.102 0.000 0.852 30 Q CB 2.310 31.114 28.738 0.110 0.000 1.287 30 Q HN 0.177 nan 8.270 nan 0.000 0.448 31 P HA 0.137 nan 4.420 nan 0.000 0.276 31 P C -1.065 176.306 177.300 0.118 0.000 1.253 31 P CA 0.270 63.440 63.100 0.116 0.000 0.766 31 P CB 0.584 32.329 31.700 0.074 0.000 0.845 32 M N 1.216 120.913 119.600 0.161 0.000 2.593 32 M HA 0.362 4.332 4.480 -0.850 0.000 0.290 32 M C -0.365 175.991 176.300 0.093 0.000 1.244 32 M CA -0.473 54.876 55.300 0.081 0.000 0.857 32 M CB 2.545 35.148 32.600 0.005 0.000 1.738 32 M HN 0.016 nan 8.290 nan 0.000 0.461 33 T N 1.650 116.187 114.554 -0.028 0.000 2.767 33 T HA 0.598 4.438 4.350 -0.850 0.000 0.284 33 T C -1.190 173.451 174.700 -0.099 0.000 0.973 33 T CA -0.116 61.987 62.100 0.006 0.000 0.996 33 T CB 0.183 69.036 68.868 -0.025 0.000 0.927 33 T HN 0.224 nan 8.240 nan 0.000 0.456 34 F N 2.466 122.398 119.950 -0.029 0.000 2.443 34 F HA 0.630 4.552 4.527 -1.007 0.000 0.335 34 F C 0.510 176.270 175.800 -0.067 0.000 1.104 34 F CA -1.102 56.864 58.000 -0.056 0.000 1.013 34 F CB 1.453 40.399 39.000 -0.090 0.000 1.136 34 F HN 0.252 nan 8.300 nan 0.000 0.470 35 R N 3.241 123.782 120.500 0.069 0.000 2.343 35 R HA 0.515 4.345 4.340 -0.850 0.000 0.320 35 R C -1.624 174.676 176.300 -0.001 0.000 0.956 35 R CA -0.705 55.396 56.100 0.002 0.000 0.836 35 R CB 0.442 30.704 30.300 -0.063 0.000 1.151 35 R HN 0.507 nan 8.270 nan 0.000 0.450 36 L N 5.543 126.761 121.223 -0.008 0.000 2.534 36 L HA 0.123 3.954 4.340 -0.850 0.000 0.271 36 L C 0.091 176.923 176.870 -0.063 0.000 1.178 36 L CA 0.620 55.439 54.840 -0.036 0.000 0.907 36 L CB -0.062 41.989 42.059 -0.013 0.000 1.164 36 L HN 0.616 nan 8.230 nan 0.000 0.482 37 L N 5.535 126.670 121.223 -0.147 0.000 2.456 37 L HA 0.026 3.856 4.340 -0.850 0.000 0.272 37 L C 1.176 178.026 176.870 -0.034 0.000 1.189 37 L CA -0.300 54.435 54.840 -0.176 0.000 0.846 37 L CB 0.165 41.911 42.059 -0.521 0.000 1.111 37 L HN 0.586 nan 8.230 nan 0.000 0.475 38 L N 1.560 122.799 121.223 0.028 0.000 4.555 38 L HA -0.219 3.611 4.340 -0.850 0.000 0.431 38 L C -0.239 176.684 176.870 0.087 0.000 1.136 38 L CA 0.325 55.221 54.840 0.093 0.000 0.972 38 L CB -1.777 40.381 42.059 0.166 0.000 1.999 38 L HN 0.548 nan 8.230 nan 0.000 0.900 39 V N -4.824 115.124 119.914 0.056 0.000 2.876 39 V HA 0.835 4.445 4.120 -0.850 0.000 0.312 39 V C -0.558 175.553 176.094 0.028 0.000 1.085 39 V CA -0.764 61.563 62.300 0.046 0.000 0.945 39 V CB 2.641 34.486 31.823 0.035 0.000 1.017 39 V HN 0.044 nan 8.190 nan 0.000 0.428 40 D N 2.684 123.096 120.400 0.022 0.000 2.469 40 D HA 0.528 4.658 4.640 -0.850 0.000 0.251 40 D C -0.011 176.278 176.300 -0.018 0.000 1.173 40 D CA 0.049 54.052 54.000 0.005 0.000 0.882 40 D CB 2.030 42.838 40.800 0.013 0.000 1.129 40 D HN 1.021 nan 8.370 nan 0.000 0.549 41 T N -0.631 113.914 114.554 -0.016 0.000 2.929 41 T HA 0.702 4.542 4.350 -0.850 0.000 0.284 41 T C -2.559 172.133 174.700 -0.014 0.000 1.014 41 T CA -2.116 59.970 62.100 -0.023 0.000 1.051 41 T CB 1.796 70.662 68.868 -0.002 0.000 1.028 41 T HN -0.111 nan 8.240 nan 0.000 0.485 42 P HA 0.245 nan 4.420 nan 0.000 0.271 42 P C 0.281 177.590 177.300 0.016 0.000 1.218 42 P CA -0.414 62.684 63.100 -0.003 0.000 0.780 42 P CB 0.467 32.175 31.700 0.013 0.000 0.901 51 N N 2.351 120.997 118.700 -0.090 0.000 2.410 51 N HA 0.086 4.316 4.740 -0.850 0.000 0.231 51 N C -0.387 175.031 175.510 -0.152 0.000 1.172 51 N CA 0.331 53.269 53.050 -0.187 0.000 0.849 51 N CB 0.367 38.841 38.487 -0.022 0.000 1.116 51 N HN 0.543 nan 8.380 nan 0.000 0.485 52 E N 0.613 120.718 120.200 -0.159 0.000 2.320 52 E HA 0.238 4.078 4.350 -0.850 0.000 0.264 52 E C -0.696 175.798 176.600 -0.176 0.000 0.923 52 E CA -0.881 55.442 56.400 -0.127 0.000 0.796 52 E CB 1.596 31.254 29.700 -0.071 0.000 1.262 52 E HN -0.258 nan 8.360 nan 0.000 0.428 53 K N 1.931 122.214 120.400 -0.195 0.000 2.472 53 K HA -0.081 3.729 4.320 -0.850 0.000 0.280 53 K C -1.022 175.417 176.600 -0.269 0.000 1.028 53 K CA 0.921 57.004 56.287 -0.342 0.000 1.045 53 K CB -0.255 32.010 32.500 -0.392 0.000 0.902 53 K HN 0.625 nan 8.250 nan 0.000 0.478 54 Y N 0.474 120.701 120.300 -0.122 0.000 4.936 54 Y HA -0.260 3.780 4.550 -0.850 0.000 0.260 54 Y C 1.402 177.242 175.900 -0.100 0.000 0.928 54 Y CA 1.253 59.286 58.100 -0.111 0.000 1.869 54 Y CB -1.983 36.401 38.460 -0.126 0.000 1.344 54 Y HN 0.765 nan 8.280 nan 0.000 0.521 55 G N -0.297 108.481 108.800 -0.037 0.000 2.404 55 G HA2 -0.117 3.334 3.960 -0.850 0.000 0.215 55 G HA3 -0.117 3.334 3.960 -0.850 0.000 0.215 55 G C -0.536 174.354 174.900 -0.017 0.000 1.174 55 G CA 1.445 46.524 45.100 -0.034 0.000 0.780 55 G HN 0.389 nan 8.290 nan 0.000 0.537 56 P HA -0.013 nan 4.420 nan 0.000 0.217 56 P C 1.445 178.809 177.300 0.105 0.000 1.150 56 P CA 1.186 64.238 63.100 -0.080 0.000 0.832 56 P CB 0.126 31.683 31.700 -0.238 0.000 0.787 57 E N -0.302 119.944 120.200 0.077 0.000 2.047 57 E HA -0.115 3.725 4.350 -0.850 0.000 0.191 57 E C 2.152 178.843 176.600 0.152 0.000 0.987 57 E CA 1.520 57.993 56.400 0.122 0.000 0.799 57 E CB -1.294 28.485 29.700 0.132 0.000 0.752 57 E HN 0.106 nan 8.360 nan 0.000 0.449 58 A N 0.347 123.237 122.820 0.117 0.000 1.902 58 A HA -0.189 3.622 4.320 -0.850 0.000 0.217 58 A C 2.357 180.053 177.584 0.186 0.000 1.181 58 A CA 1.907 54.008 52.037 0.107 0.000 0.623 58 A CB -0.668 18.366 19.000 0.056 0.000 0.818 58 A HN 0.201 nan 8.150 nan 0.000 0.443 59 S N -0.239 115.581 115.700 0.200 0.000 2.368 59 S HA -0.006 3.954 4.470 -0.850 0.000 0.224 59 S C 2.306 177.009 174.600 0.172 0.000 1.029 59 S CA 1.133 59.452 58.200 0.198 0.000 0.988 59 S CB -0.442 62.934 63.200 0.293 0.000 0.838 59 S HN 0.792 nan 8.310 nan 0.000 0.462 60 A N 0.671 123.605 122.820 0.191 0.000 1.969 60 A HA -0.030 3.780 4.320 -0.850 0.000 0.218 60 A C 1.851 179.519 177.584 0.140 0.000 1.169 60 A CA 1.134 53.258 52.037 0.146 0.000 0.635 60 A CB -0.752 18.334 19.000 0.143 0.000 0.810 60 A HN 0.483 nan 8.150 nan 0.000 0.445 61 F N 1.854 121.828 119.950 0.041 0.000 2.051 61 F HA -0.219 3.794 4.527 -0.856 0.000 0.296 61 F C 2.870 178.678 175.800 0.014 0.000 1.122 61 F CA 2.699 60.714 58.000 0.024 0.000 1.201 61 F CB -0.676 38.337 39.000 0.021 0.000 0.978 61 F HN 0.341 nan 8.300 nan 0.000 0.472 62 T N -1.484 113.194 114.554 0.208 0.000 2.788 62 T HA -0.238 3.602 4.350 -0.850 0.000 0.268 62 T C 2.102 176.791 174.700 -0.018 0.000 1.044 62 T CA 1.552 63.697 62.100 0.075 0.000 1.139 62 T CB -0.663 68.278 68.868 0.123 0.000 0.867 62 T HN 0.375 nan 8.240 nan 0.000 0.454 63 K N 1.459 121.864 120.400 0.007 0.000 2.009 63 K HA -0.185 3.625 4.320 -0.850 0.000 0.210 63 K C 2.554 179.124 176.600 -0.050 0.000 1.049 63 K CA 1.693 57.972 56.287 -0.014 0.000 0.929 63 K CB -0.280 32.223 32.500 0.006 0.000 0.714 63 K HN 0.424 nan 8.250 nan 0.000 0.440 64 K N 0.542 120.898 120.400 -0.074 0.000 2.026 64 K HA -0.183 3.627 4.320 -0.850 0.000 0.208 64 K C 2.321 178.834 176.600 -0.145 0.000 1.048 64 K CA 1.772 57.998 56.287 -0.102 0.000 0.929 64 K CB -0.160 32.269 32.500 -0.118 0.000 0.713 64 K HN 0.216 nan 8.250 nan 0.000 0.439 65 M N 0.413 119.874 119.600 -0.231 0.000 2.080 65 M HA -0.174 3.796 4.480 -0.850 0.000 0.260 65 M C 1.739 177.963 176.300 -0.127 0.000 1.068 65 M CA 1.627 56.787 55.300 -0.234 0.000 1.109 65 M CB 0.137 32.525 32.600 -0.354 0.000 1.342 65 M HN 0.046 nan 8.290 nan 0.000 0.405 66 V N -0.009 119.848 119.914 -0.095 0.000 2.535 66 V HA -0.159 3.451 4.120 -0.850 0.000 0.246 66 V C 1.928 177.993 176.094 -0.048 0.000 1.045 66 V CA 1.673 63.936 62.300 -0.061 0.000 1.058 66 V CB -0.774 31.020 31.823 -0.047 0.000 0.689 66 V HN 0.485 nan 8.190 nan 0.000 0.461 67 E N 0.524 120.696 120.200 -0.048 0.000 2.204 67 E HA -0.132 3.708 4.350 -0.850 0.000 0.194 67 E C 1.425 178.003 176.600 -0.035 0.000 0.989 67 E CA 0.852 57.230 56.400 -0.036 0.000 0.824 67 E CB -0.091 29.590 29.700 -0.032 0.000 0.756 67 E HN 0.607 nan 8.360 nan 0.000 0.477 68 N N 0.109 118.781 118.700 -0.046 0.000 2.236 68 N HA 0.100 4.330 4.740 -0.850 0.000 0.196 68 N C -0.360 175.128 175.510 -0.037 0.000 1.114 68 N CA -0.055 52.971 53.050 -0.041 0.000 0.859 68 N CB 0.913 39.370 38.487 -0.049 0.000 0.982 68 N HN -0.046 nan 8.380 nan 0.000 0.493 69 A N 1.075 123.872 122.820 -0.037 0.000 2.328 69 A HA 0.173 3.983 4.320 -0.850 0.000 0.284 69 A C 1.291 178.863 177.584 -0.019 0.000 1.160 69 A CA -0.399 51.620 52.037 -0.029 0.000 0.818 69 A CB 1.137 20.119 19.000 -0.029 0.000 1.087 69 A HN 0.068 nan 8.150 nan 0.000 0.504 70 K N 1.603 121.994 120.400 -0.014 0.000 2.076 70 K HA -0.025 3.785 4.320 -0.850 0.000 0.204 70 K C 0.591 177.187 176.600 -0.007 0.000 1.051 70 K CA 1.124 57.405 56.287 -0.010 0.000 0.949 70 K CB 0.008 32.503 32.500 -0.008 0.000 0.726 70 K HN 0.611 nan 8.250 nan 0.000 0.443 71 K N 1.573 121.970 120.400 -0.005 0.000 2.358 71 K HA 0.204 4.014 4.320 -0.850 0.000 0.260 71 K C -1.255 175.347 176.600 0.002 0.000 0.956 71 K CA -0.586 55.700 56.287 -0.001 0.000 0.834 71 K CB 0.991 33.491 32.500 -0.000 0.000 1.102 71 K HN -0.017 nan 8.250 nan 0.000 0.431 72 I N 3.692 124.260 120.570 -0.003 0.000 2.377 72 I HA 0.331 3.992 4.170 -0.850 0.000 0.293 72 I C -0.150 175.962 176.117 -0.009 0.000 0.987 72 I CA -0.492 60.801 61.300 -0.012 0.000 1.185 72 I CB 1.631 39.607 38.000 -0.039 0.000 1.341 72 I HN 0.708 nan 8.210 nan 0.000 0.455 73 E N 4.209 124.417 120.200 0.013 0.000 2.288 73 E HA 0.626 4.466 4.350 -0.850 0.000 0.268 73 E C -1.359 175.233 176.600 -0.014 0.000 0.885 73 E CA -0.749 55.662 56.400 0.017 0.000 0.767 73 E CB 3.330 33.051 29.700 0.035 0.000 1.220 73 E HN 0.209 nan 8.360 nan 0.000 0.427 74 V N 1.848 121.696 119.914 -0.110 0.000 2.495 74 V HA 0.287 3.897 4.120 -0.850 0.000 0.298 74 V C -0.653 175.311 176.094 -0.217 0.000 1.031 74 V CA -0.519 61.597 62.300 -0.306 0.000 0.871 74 V CB 1.790 33.188 31.823 -0.708 0.000 0.988 74 V HN 0.665 nan 8.190 nan 0.000 0.432 75 E N 4.413 124.534 120.200 -0.132 0.000 2.235 75 E HA 0.433 4.273 4.350 -0.850 0.000 0.252 75 E C -1.318 175.269 176.600 -0.021 0.000 0.886 75 E CA -0.505 55.903 56.400 0.013 0.000 0.767 75 E CB 0.890 30.804 29.700 0.357 0.000 1.205 75 E HN 0.503 nan 8.360 nan 0.000 0.421 76 F N 2.163 122.131 119.950 0.031 0.000 2.450 76 F HA 0.140 4.687 4.527 0.035 0.000 0.339 76 F C 1.342 177.190 175.800 0.080 0.000 1.146 76 F CA 0.018 58.031 58.000 0.023 0.000 1.267 76 F CB 0.597 39.593 39.000 -0.007 0.000 1.178 76 F HN 0.472 nan 8.300 nan 0.000 0.585 77 D N 0.826 121.385 120.400 0.265 0.000 2.511 77 D HA 0.108 4.238 4.640 -0.850 0.000 0.276 77 D C 0.801 177.198 176.300 0.162 0.000 1.220 77 D CA -0.331 53.803 54.000 0.223 0.000 1.077 77 D CB 0.972 41.878 40.800 0.178 0.000 1.126 77 D HN 0.590 nan 8.370 nan 0.000 0.583 78 K N -0.659 119.809 120.400 0.114 0.000 2.459 78 K HA 0.208 4.019 4.320 -0.850 0.000 0.193 78 K C 1.028 177.660 176.600 0.055 0.000 1.030 78 K CA -0.061 56.273 56.287 0.079 0.000 1.026 78 K CB 0.207 32.740 32.500 0.056 0.000 0.809 78 K HN 0.202 nan 8.250 nan 0.000 0.504 79 G N 0.980 109.815 108.800 0.058 0.000 2.773 79 G HA2 0.062 3.512 3.960 -0.850 0.000 0.186 79 G HA3 0.062 3.512 3.960 -0.850 0.000 0.186 79 G C -1.105 173.817 174.900 0.037 0.000 1.411 79 G CA -0.526 44.592 45.100 0.030 0.000 1.054 79 G HN 0.193 nan 8.290 nan 0.000 0.579 80 Q N -0.300 119.520 119.800 0.033 0.000 2.311 80 Q HA 0.200 4.030 4.340 -0.850 0.000 0.272 80 Q C 1.375 177.441 176.000 0.111 0.000 1.012 80 Q CA 0.517 56.356 55.803 0.060 0.000 0.891 80 Q CB 0.719 29.503 28.738 0.077 0.000 1.201 80 Q HN 0.469 nan 8.270 nan 0.000 0.391 81 R N 1.522 122.042 120.500 0.034 0.000 2.246 81 R HA 0.105 3.935 4.340 -0.850 0.000 0.199 81 R C 0.047 176.374 176.300 0.045 0.000 0.984 81 R CA 1.025 57.131 56.100 0.010 0.000 1.015 81 R CB 0.362 30.466 30.300 -0.328 0.000 0.930 81 R HN 0.769 nan 8.270 nan 0.000 0.475 82 T N -0.974 113.603 114.554 0.039 0.000 2.912 82 T HA 0.277 4.117 4.350 -0.850 0.000 0.299 82 T C -0.750 173.990 174.700 0.068 0.000 1.052 82 T CA -1.254 60.855 62.100 0.015 0.000 0.996 82 T CB 2.346 71.197 68.868 -0.028 0.000 1.070 82 T HN -0.012 nan 8.240 nan 0.000 0.465 83 D N 1.260 121.671 120.400 0.018 0.000 2.478 83 D HA 0.235 4.365 4.640 -0.850 0.000 0.274 83 D C 1.447 177.760 176.300 0.022 0.000 1.234 83 D CA -0.902 53.108 54.000 0.018 0.000 1.069 83 D CB 0.668 41.397 40.800 -0.119 0.000 1.113 83 D HN 0.729 nan 8.370 nan 0.000 0.571 84 K N -1.084 119.288 120.400 -0.046 0.000 2.209 84 K HA -0.176 3.635 4.320 -0.850 0.000 0.204 84 K C 1.339 177.789 176.600 -0.249 0.000 1.048 84 K CA 1.150 57.324 56.287 -0.189 0.000 0.940 84 K CB -0.613 31.695 32.500 -0.321 0.000 0.729 84 K HN 0.424 nan 8.250 nan 0.000 0.451 85 Y N 0.761 121.040 120.300 -0.036 0.000 2.529 85 Y HA 0.200 4.237 4.550 -0.856 0.000 0.290 85 Y C 1.520 177.392 175.900 -0.047 0.000 1.177 85 Y CA 0.369 58.445 58.100 -0.040 0.000 1.305 85 Y CB 0.440 38.870 38.460 -0.049 0.000 1.047 85 Y HN 0.379 nan 8.280 nan 0.000 0.522 86 G N 0.601 109.441 108.800 0.067 0.000 2.141 86 G HA2 -0.288 3.162 3.960 -0.850 0.000 0.242 86 G HA3 -0.288 3.162 3.960 -0.850 0.000 0.242 86 G C 0.149 175.026 174.900 -0.038 0.000 0.982 86 G CA -0.427 44.678 45.100 0.009 0.000 0.662 86 G HN 0.320 nan 8.290 nan 0.000 0.527 87 R N 0.390 120.871 120.500 -0.032 0.000 2.441 87 R HA 0.516 4.346 4.340 -0.850 0.000 0.284 87 R C 1.107 177.281 176.300 -0.211 0.000 1.070 87 R CA 0.305 56.327 56.100 -0.130 0.000 1.047 87 R CB 0.812 31.060 30.300 -0.087 0.000 1.016 87 R HN 0.320 nan 8.270 nan 0.000 0.477 88 G N 2.526 111.034 108.800 -0.487 0.000 2.432 88 G HA2 0.332 3.782 3.960 -0.850 0.000 0.257 88 G HA3 0.332 3.782 3.960 -0.850 0.000 0.257 88 G C -0.428 174.381 174.900 -0.152 0.000 1.238 88 G CA -0.633 44.153 45.100 -0.523 0.000 0.838 88 G HN 0.359 nan 8.290 nan 0.000 0.547 89 L N 1.941 123.223 121.223 0.098 0.000 2.294 89 L HA 0.682 4.512 4.340 -0.850 0.000 0.283 89 L C 0.367 177.283 176.870 0.076 0.000 1.015 89 L CA -0.439 54.447 54.840 0.076 0.000 0.831 89 L CB 1.113 43.209 42.059 0.062 0.000 1.217 89 L HN 0.697 nan 8.230 nan 0.000 0.420 90 A N 2.445 125.228 122.820 -0.063 0.000 2.599 90 A HA 0.737 4.547 4.320 -0.850 0.000 0.290 90 A C -1.939 175.452 177.584 -0.322 0.000 1.101 90 A CA -0.531 51.343 52.037 -0.272 0.000 0.674 90 A CB 1.046 19.762 19.000 -0.474 0.000 1.277 90 A HN 0.407 nan 8.150 nan 0.000 0.419 91 Y N 0.935 121.182 120.300 -0.088 0.000 2.327 91 Y HA 0.496 4.562 4.550 -0.806 0.000 0.336 91 Y C 0.658 176.406 175.900 -0.253 0.000 1.035 91 Y CA 0.085 58.101 58.100 -0.140 0.000 1.165 91 Y CB 1.176 39.621 38.460 -0.025 0.000 1.181 91 Y HN 0.699 nan 8.280 nan 0.000 0.494 92 E N 3.461 123.543 120.200 -0.197 0.000 2.175 92 E HA 0.330 4.170 4.350 -0.850 0.000 0.278 92 E C -1.806 174.608 176.600 -0.310 0.000 0.969 92 E CA -0.671 55.604 56.400 -0.209 0.000 0.796 92 E CB 0.789 30.382 29.700 -0.179 0.000 1.104 92 E HN 0.625 nan 8.360 nan 0.000 0.395 93 Y N 1.228 121.489 120.300 -0.064 0.000 2.364 93 Y HA 0.531 4.547 4.550 -0.888 0.000 0.340 93 Y C 0.010 175.877 175.900 -0.055 0.000 0.975 93 Y CA -0.899 57.173 58.100 -0.048 0.000 1.089 93 Y CB 2.261 40.696 38.460 -0.043 0.000 1.192 93 Y HN 0.547 nan 8.280 nan 0.000 0.454 94 A N 2.663 125.536 122.820 0.089 0.000 2.293 94 A HA 0.507 4.317 4.320 -0.850 0.000 0.312 94 A C -0.512 177.094 177.584 0.037 0.000 1.309 94 A CA -0.669 51.385 52.037 0.029 0.000 0.839 94 A CB -0.024 18.963 19.000 -0.021 0.000 1.155 94 A HN 0.903 nan 8.150 nan 0.000 0.501 95 D N 1.991 122.409 120.400 0.031 0.000 2.699 95 D HA -0.206 3.925 4.640 -0.850 0.000 0.239 95 D C 1.214 177.532 176.300 0.030 0.000 1.136 95 D CA 2.511 56.522 54.000 0.018 0.000 0.668 95 D CB -1.213 39.588 40.800 0.002 0.000 1.060 95 D HN 1.865 nan 8.370 nan 0.000 0.429 96 G N -0.659 108.173 108.800 0.054 0.000 2.234 96 G HA2 -0.369 3.081 3.960 -0.850 0.000 0.260 96 G HA3 -0.369 3.081 3.960 -0.850 0.000 0.260 96 G C 0.287 175.281 174.900 0.156 0.000 0.987 96 G CA 0.729 45.859 45.100 0.050 0.000 0.625 96 G HN 0.483 nan 8.290 nan 0.000 0.532 97 K N 0.483 120.975 120.400 0.153 0.000 2.211 97 K HA 0.583 4.393 4.320 -0.850 0.000 0.275 97 K C 0.339 176.999 176.600 0.100 0.000 1.024 97 K CA -0.678 55.683 56.287 0.124 0.000 0.887 97 K CB 1.566 34.095 32.500 0.048 0.000 1.084 97 K HN 0.210 nan 8.250 nan 0.000 0.463 98 M N 4.277 123.872 119.600 -0.008 0.000 2.227 98 M HA -0.016 3.955 4.480 -0.850 0.000 0.349 98 M C 0.743 176.944 176.300 -0.165 0.000 1.443 98 M CA -0.033 55.049 55.300 -0.363 0.000 1.110 98 M CB 0.903 33.199 32.600 -0.506 0.000 1.773 98 M HN 0.531 nan 8.290 nan 0.000 0.463 99 V N 4.923 124.743 119.914 -0.156 0.000 2.407 99 V HA -0.288 3.322 4.120 -0.850 0.000 0.248 99 V C 1.619 177.725 176.094 0.021 0.000 1.055 99 V CA 2.101 64.391 62.300 -0.016 0.000 1.049 99 V CB -0.972 30.836 31.823 -0.025 0.000 0.662 99 V HN 0.830 nan 8.190 nan 0.000 0.455 100 N N 0.431 119.104 118.700 -0.044 0.000 2.043 100 N HA -0.218 4.012 4.740 -0.850 0.000 0.193 100 N C 1.887 177.404 175.510 0.011 0.000 1.037 100 N CA 1.784 54.838 53.050 0.007 0.000 0.851 100 N CB -0.339 38.184 38.487 0.061 0.000 1.027 100 N HN 0.621 nan 8.380 nan 0.000 0.422 101 E N 0.259 120.443 120.200 -0.026 0.000 2.072 101 E HA -0.087 3.753 4.350 -0.850 0.000 0.191 101 E C 1.860 178.470 176.600 0.016 0.000 0.985 101 E CA 0.914 57.304 56.400 -0.017 0.000 0.801 101 E CB -0.091 29.574 29.700 -0.059 0.000 0.750 101 E HN 0.376 nan 8.360 nan 0.000 0.452 102 A N 1.143 124.002 122.820 0.065 0.000 1.908 102 A HA -0.185 3.626 4.320 -0.850 0.000 0.218 102 A C 2.189 179.798 177.584 0.040 0.000 1.181 102 A CA 1.167 53.308 52.037 0.173 0.000 0.627 102 A CB -0.677 18.533 19.000 0.349 0.000 0.818 102 A HN 0.309 nan 8.150 nan 0.000 0.445 103 L N -0.698 120.516 121.223 -0.014 0.000 1.994 103 L HA -0.169 3.661 4.340 -0.850 0.000 0.208 103 L C 2.585 179.328 176.870 -0.212 0.000 1.071 103 L CA 1.322 55.998 54.840 -0.273 0.000 0.745 103 L CB -0.460 41.540 42.059 -0.098 0.000 0.892 103 L HN 0.265 nan 8.230 nan 0.000 0.431 104 V N -0.323 119.549 119.914 -0.071 0.000 2.343 104 V HA -0.284 3.326 4.120 -0.850 0.000 0.247 104 V C 2.603 178.698 176.094 0.001 0.000 1.051 104 V CA 1.815 64.112 62.300 -0.006 0.000 1.036 104 V CB -0.660 31.187 31.823 0.039 0.000 0.654 104 V HN 0.417 nan 8.190 nan 0.000 0.451 105 R N 0.417 120.902 120.500 -0.024 0.000 2.120 105 R HA -0.122 3.708 4.340 -0.850 0.000 0.234 105 R C 2.067 178.345 176.300 -0.038 0.000 1.123 105 R CA 1.406 57.497 56.100 -0.014 0.000 0.975 105 R CB -0.396 29.906 30.300 0.003 0.000 0.866 105 R HN 0.442 nan 8.270 nan 0.000 0.446 106 Q N -0.647 119.074 119.800 -0.132 0.000 2.403 106 Q HA 0.184 4.014 4.340 -0.850 0.000 0.203 106 Q C 0.598 176.501 176.000 -0.161 0.000 0.932 106 Q CA 0.840 56.533 55.803 -0.183 0.000 0.945 106 Q CB 0.537 29.015 28.738 -0.433 0.000 1.045 106 Q HN 0.581 nan 8.270 nan 0.000 0.511 107 G N 1.264 110.012 108.800 -0.085 0.000 2.176 107 G HA2 -0.251 3.199 3.960 -0.850 0.000 0.252 107 G HA3 -0.251 3.199 3.960 -0.850 0.000 0.252 107 G C 0.471 175.187 174.900 -0.306 0.000 1.024 107 G CA 0.375 45.432 45.100 -0.071 0.000 0.755 107 G HN 0.408 nan 8.290 nan 0.000 0.507 108 L N -0.689 120.361 121.223 -0.290 0.000 2.728 108 L HA 0.644 4.475 4.340 -0.850 0.000 0.238 108 L C 1.063 177.809 176.870 -0.206 0.000 1.143 108 L CA 0.601 55.264 54.840 -0.295 0.000 0.937 108 L CB 0.150 42.001 42.059 -0.347 0.000 1.225 108 L HN 0.673 nan 8.230 nan 0.000 0.507 109 A N -0.150 122.565 122.820 -0.175 0.000 2.599 109 A HA 0.621 4.431 4.320 -0.850 0.000 0.294 109 A C -1.280 176.280 177.584 -0.041 0.000 1.055 109 A CA -0.706 51.270 52.037 -0.102 0.000 0.683 109 A CB 1.484 20.450 19.000 -0.056 0.000 1.278 109 A HN -0.001 nan 8.150 nan 0.000 0.412 110 K N 0.496 120.887 120.400 -0.014 0.000 2.221 110 K HA 0.641 4.452 4.320 -0.850 0.000 0.243 110 K C -0.651 176.012 176.600 0.106 0.000 0.968 110 K CA -0.850 55.494 56.287 0.096 0.000 0.846 110 K CB 2.204 34.736 32.500 0.054 0.000 1.141 110 K HN 0.441 nan 8.250 nan 0.000 0.434 111 V N 2.284 122.286 119.914 0.147 0.000 2.572 111 V HA 0.110 3.720 4.120 -0.850 0.000 0.291 111 V C 0.426 176.592 176.094 0.120 0.000 1.039 111 V CA -0.134 62.238 62.300 0.119 0.000 1.055 111 V CB 0.819 32.710 31.823 0.113 0.000 0.969 111 V HN 0.890 nan 8.190 nan 0.000 0.482 112 A N 4.533 127.420 122.820 0.113 0.000 2.252 112 A HA 0.593 4.403 4.320 -0.850 0.000 0.305 112 A C -0.607 177.082 177.584 0.175 0.000 1.097 112 A CA -0.505 51.614 52.037 0.137 0.000 0.849 112 A CB 0.282 19.351 19.000 0.115 0.000 1.142 112 A HN 0.761 nan 8.150 nan 0.000 0.499 113 Y N 0.785 121.130 120.300 0.075 0.000 2.497 113 Y HA 0.300 4.339 4.550 -0.850 0.000 0.334 113 Y C 0.457 176.418 175.900 0.101 0.000 1.199 113 Y CA 0.399 58.547 58.100 0.080 0.000 1.425 113 Y CB 0.524 39.030 38.460 0.077 0.000 1.291 113 Y HN 0.416 nan 8.280 nan 0.000 0.562 114 V N 7.427 127.167 119.914 -0.290 0.000 2.585 114 V HA -0.137 3.473 4.120 -0.850 0.000 0.296 114 V C -0.558 175.562 176.094 0.042 0.000 1.035 114 V CA 0.119 62.344 62.300 -0.125 0.000 1.084 114 V CB -0.397 31.299 31.823 -0.211 0.000 0.953 114 V HN 0.670 nan 8.190 nan 0.000 0.483 115 Y N 5.333 125.645 120.300 0.019 0.000 2.369 115 Y HA 0.368 4.402 4.550 -0.861 0.000 0.337 115 Y C 0.804 176.722 175.900 0.029 0.000 0.961 115 Y CA -1.282 56.855 58.100 0.061 0.000 1.186 115 Y CB 0.500 39.001 38.460 0.069 0.000 1.139 115 Y HN 0.746 nan 8.280 nan 0.000 0.494 116 K N 5.147 125.268 120.400 -0.465 0.000 3.490 116 K HA -0.252 3.558 4.320 -0.850 0.000 0.273 116 K C 0.940 177.454 176.600 -0.143 0.000 0.916 116 K CA 0.950 57.014 56.287 -0.373 0.000 0.718 116 K CB -1.662 30.485 32.500 -0.588 0.000 1.477 116 K HN 1.281 nan 8.250 nan 0.000 0.452 117 G N 0.288 109.036 108.800 -0.087 0.000 2.189 117 G HA2 -0.321 3.129 3.960 -0.850 0.000 0.267 117 G HA3 -0.321 3.129 3.960 -0.850 0.000 0.267 117 G C -0.078 174.826 174.900 0.007 0.000 0.975 117 G CA 0.290 45.368 45.100 -0.037 0.000 0.644 117 G HN 0.526 nan 8.290 nan 0.000 0.537 118 N N 1.444 120.164 118.700 0.034 0.000 2.807 118 N HA 0.228 4.458 4.740 -0.850 0.000 0.259 118 N C 0.786 176.350 175.510 0.090 0.000 1.149 118 N CA 0.588 53.681 53.050 0.073 0.000 1.042 118 N CB 0.466 38.999 38.487 0.078 0.000 1.367 118 N HN 0.721 nan 8.380 nan 0.000 0.516 119 N N -1.123 117.626 118.700 0.081 0.000 2.184 119 N HA 0.017 4.247 4.740 -0.850 0.000 0.234 119 N C 0.752 176.301 175.510 0.066 0.000 1.282 119 N CA -0.259 52.838 53.050 0.078 0.000 0.877 119 N CB -0.109 38.388 38.487 0.017 0.000 1.184 119 N HN -0.106 nan 8.380 nan 0.000 0.510 120 T N 0.128 114.704 114.554 0.037 0.000 2.665 120 T HA -0.156 3.685 4.350 -0.850 0.000 0.268 120 T C 0.567 175.158 174.700 -0.182 0.000 1.035 120 T CA 1.521 63.544 62.100 -0.127 0.000 1.151 120 T CB -0.338 68.359 68.868 -0.285 0.000 0.862 120 T HN 0.421 nan 8.240 nan 0.000 0.438 121 H N 0.493 119.558 119.070 -0.008 0.000 2.537 121 H HA 0.311 4.345 4.556 -0.870 0.000 0.295 121 H C 1.833 177.170 175.328 0.015 0.000 1.054 121 H CA -0.142 55.841 56.048 -0.108 0.000 1.156 121 H CB -0.109 29.391 29.762 -0.437 0.000 1.468 121 H HN 0.568 nan 8.280 nan 0.000 0.551 122 E N 0.827 121.111 120.200 0.139 0.000 2.051 122 E HA -0.171 3.669 4.350 -0.850 0.000 0.192 122 E C 1.448 178.091 176.600 0.072 0.000 0.991 122 E CA 0.881 57.345 56.400 0.106 0.000 0.799 122 E CB 0.452 30.192 29.700 0.067 0.000 0.748 122 E HN 0.289 nan 8.360 nan 0.000 0.449 123 Q N 0.300 120.133 119.800 0.055 0.000 2.084 123 Q HA -0.168 3.662 4.340 -0.850 0.000 0.202 123 Q C 2.378 178.397 176.000 0.031 0.000 0.978 123 Q CA 0.839 56.663 55.803 0.035 0.000 0.844 123 Q CB -0.469 28.285 28.738 0.026 0.000 0.898 123 Q HN 0.312 nan 8.270 nan 0.000 0.426 124 L N 0.644 121.893 121.223 0.042 0.000 2.042 124 L HA -0.155 3.675 4.340 -0.850 0.000 0.210 124 L C 2.136 179.013 176.870 0.011 0.000 1.076 124 L CA 1.522 56.372 54.840 0.016 0.000 0.749 124 L CB -0.623 41.433 42.059 -0.005 0.000 0.893 124 L HN 0.137 nan 8.230 nan 0.000 0.432 125 L N -1.178 120.068 121.223 0.038 0.000 2.056 125 L HA -0.127 3.703 4.340 -0.850 0.000 0.207 125 L C 2.712 179.604 176.870 0.037 0.000 1.078 125 L CA 0.667 55.534 54.840 0.045 0.000 0.749 125 L CB -0.610 41.502 42.059 0.088 0.000 0.901 125 L HN 0.192 nan 8.230 nan 0.000 0.433 126 R N 1.062 121.583 120.500 0.034 0.000 2.152 126 R HA -0.170 3.660 4.340 -0.850 0.000 0.232 126 R C 2.221 178.512 176.300 -0.014 0.000 1.117 126 R CA 1.482 57.592 56.100 0.016 0.000 0.981 126 R CB -0.351 29.958 30.300 0.014 0.000 0.870 126 R HN 0.470 nan 8.270 nan 0.000 0.451 127 K N 0.022 120.415 120.400 -0.012 0.000 2.116 127 K HA 0.086 3.896 4.320 -0.850 0.000 0.203 127 K C 1.946 178.526 176.600 -0.032 0.000 1.052 127 K CA 1.404 57.675 56.287 -0.027 0.000 0.952 127 K CB -0.272 32.217 32.500 -0.019 0.000 0.729 127 K HN -0.027 nan 8.250 nan 0.000 0.446 128 A N 1.269 124.079 122.820 -0.016 0.000 1.930 128 A HA -0.176 3.634 4.320 -0.850 0.000 0.217 128 A C 2.222 179.798 177.584 -0.015 0.000 1.175 128 A CA 1.649 53.678 52.037 -0.012 0.000 0.627 128 A CB -0.614 18.385 19.000 -0.001 0.000 0.815 128 A HN 0.616 nan 8.150 nan 0.000 0.443 129 E N -0.080 120.117 120.200 -0.006 0.000 2.047 129 E HA -0.115 3.725 4.350 -0.850 0.000 0.191 129 E C 2.187 178.678 176.600 -0.182 0.000 0.987 129 E CA 0.990 57.388 56.400 -0.004 0.000 0.799 129 E CB -0.265 29.465 29.700 0.049 0.000 0.752 129 E HN 0.511 nan 8.360 nan 0.000 0.449 130 A N 0.804 123.517 122.820 -0.178 0.000 1.908 130 A HA -0.272 3.538 4.320 -0.850 0.000 0.218 130 A C 2.132 179.586 177.584 -0.217 0.000 1.181 130 A CA 1.921 53.817 52.037 -0.235 0.000 0.627 130 A CB -0.662 18.249 19.000 -0.148 0.000 0.818 130 A HN 0.295 nan 8.150 nan 0.000 0.445 131 Q N -0.288 119.430 119.800 -0.136 0.000 2.119 131 Q HA 0.025 3.855 4.340 -0.850 0.000 0.201 131 Q C 2.057 177.994 176.000 -0.105 0.000 0.972 131 Q CA 2.006 57.748 55.803 -0.100 0.000 0.847 131 Q CB -0.639 28.064 28.738 -0.057 0.000 0.903 131 Q HN 0.559 nan 8.270 nan 0.000 0.433 132 A N 0.406 123.165 122.820 -0.100 0.000 1.898 132 A HA -0.189 3.621 4.320 -0.850 0.000 0.216 132 A C 2.066 179.575 177.584 -0.124 0.000 1.181 132 A CA 1.751 53.770 52.037 -0.030 0.000 0.620 132 A CB -0.562 18.503 19.000 0.109 0.000 0.819 132 A HN 0.395 nan 8.150 nan 0.000 0.442 133 K N -0.132 119.951 120.400 -0.529 0.000 2.057 133 K HA -0.145 3.665 4.320 -0.850 0.000 0.206 133 K C 2.138 178.556 176.600 -0.303 0.000 1.050 133 K CA 1.715 57.527 56.287 -0.791 0.000 0.935 133 K CB -0.177 31.567 32.500 -1.260 0.000 0.715 133 K HN 0.398 nan 8.250 nan 0.000 0.439 134 K N 0.661 120.921 120.400 -0.234 0.000 2.147 134 K HA -0.140 3.670 4.320 -0.850 0.000 0.205 134 K C 1.140 177.697 176.600 -0.071 0.000 1.049 134 K CA 1.590 57.799 56.287 -0.131 0.000 0.936 134 K CB 0.150 32.583 32.500 -0.112 0.000 0.722 134 K HN 0.255 nan 8.250 nan 0.000 0.446 135 E N 0.250 120.416 120.200 -0.057 0.000 2.489 135 E HA -0.008 3.832 4.350 -0.850 0.000 0.193 135 E C -0.431 176.177 176.600 0.013 0.000 1.057 135 E CA -0.023 56.367 56.400 -0.017 0.000 0.866 135 E CB 0.467 30.160 29.700 -0.010 0.000 0.916 135 E HN 0.096 nan 8.360 nan 0.000 0.500 136 K N 0.476 120.893 120.400 0.029 0.000 3.071 136 K HA -0.201 3.609 4.320 -0.850 0.000 0.265 136 K C -0.504 176.156 176.600 0.099 0.000 1.060 136 K CA 0.612 56.953 56.287 0.090 0.000 0.767 136 K CB -2.199 30.337 32.500 0.060 0.000 1.241 136 K HN 0.302 nan 8.250 nan 0.000 0.486 137 L N 1.293 122.586 121.223 0.117 0.000 2.360 137 L HA 0.069 3.899 4.340 -0.850 0.000 0.276 137 L C 1.704 178.537 176.870 -0.061 0.000 1.121 137 L CA -0.027 54.840 54.840 0.045 0.000 0.845 137 L CB 0.322 42.403 42.059 0.037 0.000 1.143 137 L HN 0.307 nan 8.230 nan 0.000 0.452 138 N N 2.586 121.172 118.700 -0.191 0.000 1.691 138 N HA -0.371 3.859 4.740 -0.850 0.000 0.146 138 N C 1.305 176.330 175.510 -0.808 0.000 0.436 138 N CA 2.761 55.459 53.050 -0.587 0.000 1.237 138 N CB -0.724 37.289 38.487 -0.789 0.000 1.356 138 N HN 0.823 nan 8.380 nan 0.000 0.422 139 I N -2.598 117.354 120.570 -1.029 0.000 2.657 139 I HA -0.099 3.561 4.170 -0.850 0.000 0.261 139 I C 1.513 177.277 176.117 -0.589 0.000 1.212 139 I CA 1.540 62.356 61.300 -0.807 0.000 1.453 139 I CB -0.606 36.858 38.000 -0.893 0.000 1.092 139 I HN 0.362 nan 8.210 nan 0.000 0.452 140 W N 1.510 122.717 121.300 -0.156 0.000 3.220 140 W HA 0.204 4.352 4.660 -0.854 0.000 0.328 140 W C 2.580 179.070 176.519 -0.049 0.000 1.205 140 W CA 0.225 57.523 57.345 -0.079 0.000 1.773 140 W CB -0.011 29.402 29.460 -0.078 0.000 1.086 140 W HN 0.184 nan 8.180 nan 0.000 0.622 141 S N 0.209 115.971 115.700 0.102 0.000 2.500 141 S HA -0.166 3.794 4.470 -0.850 0.000 0.239 141 S C 1.044 175.700 174.600 0.092 0.000 0.989 141 S CA 1.111 59.366 58.200 0.091 0.000 0.951 141 S CB -0.252 62.995 63.200 0.078 0.000 0.759 141 S HN 0.427 nan 8.310 nan 0.000 0.523 142 E N 0.846 121.106 120.200 0.099 0.000 2.501 142 E HA 0.193 4.033 4.350 -0.850 0.000 0.200 142 E C -0.602 176.052 176.600 0.090 0.000 1.016 142 E CA -0.361 56.087 56.400 0.081 0.000 0.921 142 E CB 0.250 29.990 29.700 0.066 0.000 1.034 142 E HN 0.510 nan 8.360 nan 0.000 0.468 143 D N 0.000 120.472 120.400 0.120 0.000 6.856 143 D HA 0.000 4.130 4.640 -0.850 0.000 0.175 143 D CA 0.000 54.067 54.000 0.111 0.000 0.868 143 D CB 0.000 40.882 40.800 0.136 0.000 0.688 143 D HN 0.000 nan 8.370 nan 0.000 0.683