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 1dwk_1_C DATA FIRST_RESID 2 DATA SEQUENCE IQSQINRNIR LDLADAILLS KAKKDLSFAE IADGTGLAEA FVTAALLGQQ DATA SEQUENCE ALPADAARLV GAKLDLDEDS ILLLQXIPLR GCIDDRIPTD PTXYRFYEXL DATA SEQUENCE QVYGTTLKAL VHEKFGDGII SAINFKLDVK KVADPEGGER AVITLDGKYL DATA SEQUENCE PTKPF 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 Q N 4.329 124.135 119.800 0.010 0.000 2.372 3 Q HA 0.687 5.024 4.340 -0.005 0.000 0.273 3 Q C -1.322 174.682 176.000 0.007 0.000 1.078 3 Q CA -0.772 55.035 55.803 0.007 0.000 0.806 3 Q CB 2.399 31.141 28.738 0.007 0.000 1.332 3 Q HN 0.704 nan 8.270 nan 0.000 0.435 4 S N 0.805 116.507 115.700 0.005 0.000 2.569 4 S HA 0.613 5.080 4.470 -0.005 0.000 0.280 4 S C -0.545 174.055 174.600 0.001 0.000 1.111 4 S CA -0.889 57.313 58.200 0.003 0.000 0.887 4 S CB 2.376 65.577 63.200 0.003 0.000 1.095 4 S HN 0.362 nan 8.310 nan 0.000 0.476 5 Q N 0.957 120.757 119.800 -0.001 0.000 2.205 5 Q HA 0.514 4.851 4.340 -0.005 0.000 0.249 5 Q C 0.653 176.651 176.000 -0.004 0.000 0.948 5 Q CA -0.498 55.303 55.803 -0.003 0.000 0.895 5 Q CB 1.664 30.398 28.738 -0.005 0.000 1.249 5 Q HN 0.938 nan 8.270 nan 0.000 0.458 6 I N -2.597 117.970 120.570 -0.005 0.000 4.557 6 I HA 0.350 4.517 4.170 -0.005 0.000 0.333 6 I C 0.036 176.149 176.117 -0.006 0.000 1.332 6 I CA -0.262 61.035 61.300 -0.005 0.000 1.240 6 I CB 0.739 38.736 38.000 -0.004 0.000 1.312 6 I HN 0.227 nan 8.210 nan 0.000 0.457 7 N N 2.470 121.166 118.700 -0.006 0.000 2.483 7 N HA 0.285 5.022 4.740 -0.005 0.000 0.267 7 N C 0.889 176.394 175.510 -0.008 0.000 0.998 7 N CA -0.768 52.278 53.050 -0.007 0.000 0.918 7 N CB 1.463 39.947 38.487 -0.005 0.000 1.215 7 N HN 0.311 nan 8.380 nan 0.000 0.500 8 R N 2.695 123.189 120.500 -0.010 0.000 2.193 8 R HA -0.002 4.335 4.340 -0.005 0.000 0.229 8 R C 0.291 176.584 176.300 -0.011 0.000 1.110 8 R CA 0.754 56.847 56.100 -0.012 0.000 0.988 8 R CB -0.248 30.043 30.300 -0.015 0.000 0.871 8 R HN 0.342 nan 8.270 nan 0.000 0.458 9 N N 1.237 119.932 118.700 -0.008 0.000 2.289 9 N HA -0.097 4.640 4.740 -0.005 0.000 0.184 9 N C 1.599 177.105 175.510 -0.006 0.000 1.016 9 N CA 0.992 54.038 53.050 -0.007 0.000 0.872 9 N CB -0.071 38.413 38.487 -0.005 0.000 0.973 9 N HN 0.249 nan 8.380 nan 0.000 0.433 10 I N 0.991 121.557 120.570 -0.006 0.000 2.202 10 I HA -0.150 4.017 4.170 -0.005 0.000 0.242 10 I C 2.116 178.230 176.117 -0.005 0.000 1.091 10 I CA 1.061 62.358 61.300 -0.004 0.000 1.368 10 I CB -0.749 37.249 38.000 -0.004 0.000 1.058 10 I HN 0.088 nan 8.210 nan 0.000 0.410 11 R N 0.491 120.986 120.500 -0.008 0.000 2.153 11 R HA 0.046 4.383 4.340 -0.005 0.000 0.218 11 R C 2.271 178.565 176.300 -0.010 0.000 1.072 11 R CA 0.643 56.736 56.100 -0.010 0.000 0.990 11 R CB -0.457 29.833 30.300 -0.017 0.000 0.889 11 R HN 0.393 nan 8.270 nan 0.000 0.452 12 L N 0.531 121.749 121.223 -0.010 0.000 2.156 12 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 12 L C 1.669 178.538 176.870 -0.001 0.000 1.095 12 L CA 1.045 55.881 54.840 -0.007 0.000 0.770 12 L CB -0.388 41.665 42.059 -0.009 0.000 0.914 12 L HN 0.018 nan 8.230 nan 0.000 0.439 13 D N 0.183 120.582 120.400 -0.001 0.000 2.117 13 D HA -0.165 4.473 4.640 -0.005 0.000 0.198 13 D C 2.075 178.376 176.300 0.003 0.000 0.982 13 D CA 0.946 54.946 54.000 0.001 0.000 0.828 13 D CB -0.102 40.698 40.800 0.000 0.000 0.967 13 D HN 0.118 nan 8.370 nan 0.000 0.464 14 L N 1.089 122.313 121.223 0.002 0.000 2.042 14 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 14 L C 2.104 178.980 176.870 0.009 0.000 1.076 14 L CA 1.905 56.747 54.840 0.004 0.000 0.749 14 L CB -0.821 41.239 42.059 0.002 0.000 0.893 14 L HN -0.020 nan 8.230 nan 0.000 0.432 15 A N -0.653 122.173 122.820 0.010 0.000 1.908 15 A HA -0.252 4.065 4.320 -0.005 0.000 0.218 15 A C 2.003 179.603 177.584 0.027 0.000 1.181 15 A CA 2.018 54.068 52.037 0.021 0.000 0.627 15 A CB -0.937 18.071 19.000 0.014 0.000 0.818 15 A HN 0.577 nan 8.150 nan 0.000 0.445 16 D N 0.069 120.480 120.400 0.019 0.000 2.117 16 D HA -0.077 4.560 4.640 -0.005 0.000 0.197 16 D C 2.211 178.520 176.300 0.015 0.000 0.987 16 D CA 1.597 55.608 54.000 0.019 0.000 0.829 16 D CB -0.487 40.320 40.800 0.012 0.000 0.961 16 D HN 0.453 nan 8.370 nan 0.000 0.460 17 A N 0.695 123.521 122.820 0.010 0.000 1.930 17 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 17 A C 2.386 179.974 177.584 0.006 0.000 1.175 17 A CA 0.657 52.698 52.037 0.006 0.000 0.627 17 A CB -0.652 18.351 19.000 0.004 0.000 0.815 17 A HN 0.166 nan 8.150 nan 0.000 0.443 18 I N -0.228 120.350 120.570 0.012 0.000 2.163 18 I HA -0.282 3.885 4.170 -0.005 0.000 0.243 18 I C 2.322 178.441 176.117 0.004 0.000 1.085 18 I CA 1.255 62.562 61.300 0.012 0.000 1.347 18 I CB -0.262 37.757 38.000 0.031 0.000 1.044 18 I HN 0.309 nan 8.210 nan 0.000 0.408 19 L N -0.376 120.859 121.223 0.021 0.000 2.141 19 L HA -0.208 4.129 4.340 -0.005 0.000 0.209 19 L C 2.515 179.377 176.870 -0.012 0.000 1.094 19 L CA 0.706 55.554 54.840 0.013 0.000 0.763 19 L CB -0.483 41.607 42.059 0.052 0.000 0.908 19 L HN 0.289 nan 8.230 nan 0.000 0.437 20 L N -0.559 120.662 121.223 -0.004 0.000 2.017 20 L HA -0.207 4.130 4.340 -0.005 0.000 0.208 20 L C 2.764 179.621 176.870 -0.021 0.000 1.073 20 L CA 2.026 56.860 54.840 -0.010 0.000 0.745 20 L CB -0.608 41.448 42.059 -0.004 0.000 0.894 20 L HN 0.171 nan 8.230 nan 0.000 0.432 21 S N -0.773 114.915 115.700 -0.021 0.000 2.368 21 S HA -0.286 4.181 4.470 -0.005 0.000 0.225 21 S C 2.231 176.804 174.600 -0.045 0.000 1.030 21 S CA 1.742 59.926 58.200 -0.027 0.000 0.999 21 S CB -0.413 62.775 63.200 -0.020 0.000 0.844 21 S HN 0.536 nan 8.310 nan 0.000 0.459 22 K N 0.493 120.853 120.400 -0.067 0.000 2.063 22 K HA -0.100 4.218 4.320 -0.005 0.000 0.208 22 K C 2.132 178.670 176.600 -0.104 0.000 1.048 22 K CA 1.398 57.616 56.287 -0.114 0.000 0.928 22 K CB -0.545 31.841 32.500 -0.191 0.000 0.713 22 K HN 0.429 nan 8.250 nan 0.000 0.442 23 A N 1.186 123.960 122.820 -0.077 0.000 1.897 23 A HA -0.121 4.196 4.320 -0.005 0.000 0.215 23 A C 1.862 179.420 177.584 -0.043 0.000 1.181 23 A CA 1.465 53.467 52.037 -0.058 0.000 0.620 23 A CB -0.284 18.694 19.000 -0.037 0.000 0.821 23 A HN 0.312 nan 8.150 nan 0.000 0.443 24 K N -0.054 120.325 120.400 -0.036 0.000 2.147 24 K HA -0.105 4.213 4.320 -0.005 0.000 0.205 24 K C 1.474 178.056 176.600 -0.030 0.000 1.049 24 K CA 1.530 57.801 56.287 -0.027 0.000 0.936 24 K CB -0.107 32.380 32.500 -0.021 0.000 0.722 24 K HN 0.393 nan 8.250 nan 0.000 0.446 25 K N 0.598 120.975 120.400 -0.039 0.000 2.444 25 K HA -0.035 4.282 4.320 -0.005 0.000 0.193 25 K C -0.290 176.283 176.600 -0.045 0.000 1.024 25 K CA 0.171 56.435 56.287 -0.039 0.000 1.077 25 K CB 0.261 32.736 32.500 -0.042 0.000 0.833 25 K HN 0.019 nan 8.250 nan 0.000 0.517 26 D N 1.388 121.757 120.400 -0.052 0.000 2.689 26 D HA -0.175 4.462 4.640 -0.005 0.000 0.237 26 D C -1.014 175.246 176.300 -0.068 0.000 1.148 26 D CA 0.608 54.576 54.000 -0.054 0.000 0.656 26 D CB -1.055 39.724 40.800 -0.035 0.000 1.050 26 D HN 0.168 nan 8.370 nan 0.000 0.426 27 L N -0.025 121.138 121.223 -0.101 0.000 2.375 27 L HA 0.513 4.850 4.340 -0.005 0.000 0.268 27 L C 1.158 177.921 176.870 -0.177 0.000 1.058 27 L CA -0.709 54.059 54.840 -0.119 0.000 0.803 27 L CB 1.597 43.578 42.059 -0.129 0.000 1.212 27 L HN 0.191 nan 8.230 nan 0.000 0.451 28 S N -0.390 115.224 115.700 -0.143 0.000 2.654 28 S HA 0.387 4.855 4.470 -0.005 0.000 0.283 28 S C 0.689 175.175 174.600 -0.190 0.000 1.180 28 S CA -0.635 57.474 58.200 -0.151 0.000 1.021 28 S CB 0.944 64.127 63.200 -0.029 0.000 1.018 28 S HN 0.399 nan 8.310 nan 0.000 0.532 29 F N 1.032 120.985 119.950 0.005 0.000 2.216 29 F HA 0.032 4.556 4.527 -0.004 0.000 0.300 29 F C 2.739 178.545 175.800 0.009 0.000 1.085 29 F CA 1.303 59.306 58.000 0.005 0.000 1.326 29 F CB -1.056 37.946 39.000 0.003 0.000 1.027 29 F HN 0.793 nan 8.300 nan 0.000 0.497 30 A N 0.478 123.394 122.820 0.161 0.000 1.902 30 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 30 A C 2.201 179.823 177.584 0.064 0.000 1.181 30 A CA 1.831 53.929 52.037 0.101 0.000 0.623 30 A CB -0.893 18.150 19.000 0.073 0.000 0.818 30 A HN 0.548 nan 8.150 nan 0.000 0.443 31 E N -0.223 119.998 120.200 0.035 0.000 2.208 31 E HA -0.087 4.260 4.350 -0.005 0.000 0.193 31 E C 1.770 178.382 176.600 0.019 0.000 0.988 31 E CA 1.004 57.414 56.400 0.017 0.000 0.828 31 E CB -0.393 29.305 29.700 -0.003 0.000 0.763 31 E HN 0.617 nan 8.360 nan 0.000 0.478 32 I N 1.728 122.311 120.570 0.022 0.000 2.252 32 I HA -0.198 3.969 4.170 -0.005 0.000 0.245 32 I C 2.630 178.784 176.117 0.062 0.000 1.102 32 I CA 1.223 62.543 61.300 0.034 0.000 1.385 32 I CB -0.202 37.818 38.000 0.033 0.000 1.064 32 I HN 0.229 nan 8.210 nan 0.000 0.414 33 A N -0.373 122.499 122.820 0.087 0.000 2.016 33 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 33 A C 1.005 178.625 177.584 0.060 0.000 1.162 33 A CA 0.420 52.508 52.037 0.085 0.000 0.662 33 A CB -0.564 18.497 19.000 0.101 0.000 0.812 33 A HN 0.394 nan 8.150 nan 0.000 0.450 34 D N -1.110 119.319 120.400 0.049 0.000 2.487 34 D HA 0.348 4.986 4.640 -0.005 0.000 0.243 34 D C 1.230 177.548 176.300 0.029 0.000 1.154 34 D CA 1.759 55.779 54.000 0.034 0.000 0.876 34 D CB 0.113 40.929 40.800 0.028 0.000 1.161 34 D HN 0.559 nan 8.370 nan 0.000 0.478 35 G N 2.592 111.406 108.800 0.024 0.000 2.213 35 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.236 35 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.236 35 G C 1.279 176.193 174.900 0.023 0.000 0.991 35 G CA 0.414 45.526 45.100 0.020 0.000 0.629 35 G HN 0.573 nan 8.290 nan 0.000 0.517 36 T N 0.272 114.845 114.554 0.032 0.000 3.067 36 T HA 0.386 4.733 4.350 -0.005 0.000 0.257 36 T C 2.182 176.898 174.700 0.027 0.000 1.105 36 T CA 2.140 64.262 62.100 0.037 0.000 1.104 36 T CB -0.371 68.531 68.868 0.058 0.000 0.925 36 T HN 2.010 nan 8.240 nan 0.000 0.498 37 G N 1.133 109.945 108.800 0.020 0.000 2.184 37 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.264 37 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.264 37 G C 0.030 174.928 174.900 -0.002 0.000 0.975 37 G CA 0.228 45.331 45.100 0.005 0.000 0.642 37 G HN 0.518 nan 8.290 nan 0.000 0.536 38 L N 0.174 121.411 121.223 0.024 0.000 2.334 38 L HA 0.808 5.146 4.340 -0.005 0.000 0.273 38 L C 0.961 177.870 176.870 0.065 0.000 1.013 38 L CA -0.805 54.052 54.840 0.029 0.000 0.816 38 L CB 1.824 43.944 42.059 0.101 0.000 1.278 38 L HN 0.242 nan 8.230 nan 0.000 0.431 39 A N 1.006 123.862 122.820 0.060 0.000 2.483 39 A HA 0.108 4.425 4.320 -0.005 0.000 0.238 39 A C 1.214 178.864 177.584 0.110 0.000 1.070 39 A CA 0.017 52.096 52.037 0.070 0.000 0.770 39 A CB 0.170 19.200 19.000 0.050 0.000 1.008 39 A HN 0.981 nan 8.150 nan 0.000 0.497 40 E N 2.123 122.367 120.200 0.074 0.000 2.118 40 E HA -0.187 4.160 4.350 -0.005 0.000 0.195 40 E C 1.718 178.341 176.600 0.039 0.000 0.992 40 E CA 1.541 57.983 56.400 0.070 0.000 0.804 40 E CB -0.351 29.385 29.700 0.059 0.000 0.741 40 E HN 0.666 nan 8.360 nan 0.000 0.458 41 A N 0.744 123.583 122.820 0.032 0.000 1.933 41 A HA -0.110 4.207 4.320 -0.005 0.000 0.218 41 A C 2.001 179.592 177.584 0.012 0.000 1.175 41 A CA 1.236 53.268 52.037 -0.008 0.000 0.628 41 A CB -0.830 18.169 19.000 -0.002 0.000 0.814 41 A HN 0.440 nan 8.150 nan 0.000 0.444 42 F N 0.605 120.534 119.950 -0.034 0.000 2.084 42 F HA -0.129 4.395 4.527 -0.006 0.000 0.296 42 F C 2.282 178.073 175.800 -0.015 0.000 1.111 42 F CA 1.961 59.948 58.000 -0.021 0.000 1.224 42 F CB -0.279 38.713 39.000 -0.013 0.000 0.991 42 F HN 0.025 nan 8.300 nan 0.000 0.471 43 V N -0.241 119.734 119.914 0.101 0.000 2.343 43 V HA -0.320 3.797 4.120 -0.005 0.000 0.247 43 V C 2.301 178.358 176.094 -0.061 0.000 1.051 43 V CA 2.390 64.707 62.300 0.028 0.000 1.036 43 V CB -1.230 30.667 31.823 0.122 0.000 0.654 43 V HN 0.422 nan 8.190 nan 0.000 0.451 44 T N 0.474 114.982 114.554 -0.076 0.000 2.746 44 T HA -0.162 4.185 4.350 -0.005 0.000 0.267 44 T C 2.087 176.652 174.700 -0.225 0.000 1.039 44 T CA 1.630 63.617 62.100 -0.189 0.000 1.142 44 T CB -0.458 68.157 68.868 -0.421 0.000 0.866 44 T HN 0.576 nan 8.240 nan 0.000 0.444 45 A N 1.443 124.114 122.820 -0.247 0.000 1.940 45 A HA 0.107 4.424 4.320 -0.005 0.000 0.219 45 A C 2.632 180.059 177.584 -0.261 0.000 1.176 45 A CA 1.899 53.784 52.037 -0.253 0.000 0.631 45 A CB -1.082 17.762 19.000 -0.259 0.000 0.814 45 A HN 0.515 nan 8.150 nan 0.000 0.446 46 A N -0.112 122.504 122.820 -0.341 0.000 1.877 46 A HA -0.050 4.267 4.320 -0.005 0.000 0.216 46 A C 2.151 179.662 177.584 -0.121 0.000 1.186 46 A CA 1.470 53.350 52.037 -0.261 0.000 0.620 46 A CB -0.676 18.157 19.000 -0.277 0.000 0.822 46 A HN 0.476 nan 8.150 nan 0.000 0.443 47 L N -0.605 120.576 121.223 -0.069 0.000 2.081 47 L HA -0.180 4.157 4.340 -0.005 0.000 0.212 47 L C 1.907 178.775 176.870 -0.004 0.000 1.080 47 L CA 1.052 55.895 54.840 0.005 0.000 0.754 47 L CB -0.526 41.598 42.059 0.107 0.000 0.893 47 L HN 0.363 nan 8.230 nan 0.000 0.433 48 L N -0.380 120.816 121.223 -0.045 0.000 2.645 48 L HA 0.151 4.488 4.340 -0.005 0.000 0.235 48 L C 1.316 178.152 176.870 -0.057 0.000 1.150 48 L CA 0.499 55.312 54.840 -0.046 0.000 0.911 48 L CB -0.447 41.561 42.059 -0.084 0.000 1.077 48 L HN 0.510 nan 8.230 nan 0.000 0.438 49 G N -0.332 108.429 108.800 -0.066 0.000 2.159 49 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.227 49 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.227 49 G C 0.704 175.561 174.900 -0.073 0.000 0.986 49 G CA -0.105 44.961 45.100 -0.058 0.000 0.651 49 G HN 0.351 nan 8.290 nan 0.000 0.523 50 Q N -0.745 118.991 119.800 -0.107 0.000 2.189 50 Q HA 0.272 4.609 4.340 -0.005 0.000 0.223 50 Q C 0.712 176.631 176.000 -0.136 0.000 0.828 50 Q CA 0.618 56.357 55.803 -0.106 0.000 0.967 50 Q CB 0.946 29.621 28.738 -0.105 0.000 1.139 50 Q HN 0.645 nan 8.270 nan 0.000 0.497 51 Q N -0.517 119.164 119.800 -0.199 0.000 2.565 51 Q HA 0.721 5.058 4.340 -0.005 0.000 0.294 51 Q C -1.315 174.586 176.000 -0.166 0.000 1.005 51 Q CA -0.660 54.995 55.803 -0.247 0.000 0.771 51 Q CB 2.049 30.361 28.738 -0.710 0.000 1.486 51 Q HN 0.055 nan 8.270 nan 0.000 0.422 52 A N 1.248 124.041 122.820 -0.045 0.000 2.305 52 A HA 0.716 5.033 4.320 -0.005 0.000 0.322 52 A C -0.609 177.039 177.584 0.107 0.000 1.187 52 A CA -0.527 51.525 52.037 0.025 0.000 0.825 52 A CB 0.498 19.538 19.000 0.066 0.000 1.164 52 A HN 0.559 nan 8.150 nan 0.000 0.498 53 L N 3.272 124.542 121.223 0.079 0.000 2.326 53 L HA 0.330 4.667 4.340 -0.005 0.000 0.278 53 L C -1.987 174.952 176.870 0.116 0.000 1.092 53 L CA -1.886 53.041 54.840 0.144 0.000 0.810 53 L CB 1.294 43.405 42.059 0.087 0.000 1.153 53 L HN 0.488 nan 8.230 nan 0.000 0.439 54 P HA -0.051 nan 4.420 nan 0.000 0.269 54 P C 0.184 177.516 177.300 0.053 0.000 1.211 54 P CA 0.000 63.142 63.100 0.070 0.000 0.781 54 P CB 0.663 32.395 31.700 0.053 0.000 0.877 55 A N 1.752 124.594 122.820 0.037 0.000 1.908 55 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 55 A C 1.746 179.347 177.584 0.028 0.000 1.181 55 A CA 2.031 54.085 52.037 0.029 0.000 0.627 55 A CB -1.287 17.725 19.000 0.021 0.000 0.818 55 A HN 0.502 nan 8.150 nan 0.000 0.445 56 D N -0.018 120.397 120.400 0.026 0.000 2.117 56 D HA -0.039 4.598 4.640 -0.005 0.000 0.197 56 D C 2.224 178.542 176.300 0.030 0.000 0.987 56 D CA 1.545 55.559 54.000 0.023 0.000 0.829 56 D CB -0.449 40.362 40.800 0.018 0.000 0.961 56 D HN 0.430 nan 8.370 nan 0.000 0.460 57 A N 0.932 123.777 122.820 0.042 0.000 1.930 57 A HA 0.004 4.321 4.320 -0.005 0.000 0.217 57 A C 2.298 179.911 177.584 0.049 0.000 1.175 57 A CA 2.020 54.089 52.037 0.053 0.000 0.627 57 A CB -0.645 18.405 19.000 0.083 0.000 0.815 57 A HN 0.226 nan 8.150 nan 0.000 0.443 58 A N -0.145 122.703 122.820 0.046 0.000 1.902 58 A HA -0.164 4.153 4.320 -0.005 0.000 0.217 58 A C 2.251 179.850 177.584 0.026 0.000 1.181 58 A CA 1.533 53.591 52.037 0.035 0.000 0.623 58 A CB -0.466 18.553 19.000 0.032 0.000 0.818 58 A HN 0.535 nan 8.150 nan 0.000 0.443 59 R N -0.700 119.815 120.500 0.024 0.000 2.096 59 R HA -0.025 4.312 4.340 -0.005 0.000 0.235 59 R C 2.082 178.393 176.300 0.018 0.000 1.127 59 R CA 1.337 57.447 56.100 0.018 0.000 0.968 59 R CB -0.469 29.840 30.300 0.015 0.000 0.861 59 R HN 0.510 nan 8.270 nan 0.000 0.440 60 L N 0.407 121.643 121.223 0.022 0.000 2.017 60 L HA -0.159 4.178 4.340 -0.005 0.000 0.208 60 L C 2.536 179.418 176.870 0.021 0.000 1.073 60 L CA 1.242 56.094 54.840 0.021 0.000 0.745 60 L CB -0.554 41.520 42.059 0.025 0.000 0.894 60 L HN 0.169 nan 8.230 nan 0.000 0.432 61 V N -3.002 116.928 119.914 0.027 0.000 2.667 61 V HA 0.008 4.125 4.120 -0.005 0.000 0.252 61 V C 2.242 178.346 176.094 0.016 0.000 1.065 61 V CA 1.536 63.852 62.300 0.026 0.000 1.083 61 V CB -1.297 30.549 31.823 0.038 0.000 0.692 61 V HN 0.372 nan 8.190 nan 0.000 0.468 62 G N 0.188 108.997 108.800 0.016 0.000 2.402 62 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.216 62 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.216 62 G C 1.729 176.632 174.900 0.006 0.000 1.162 62 G CA 1.150 46.256 45.100 0.010 0.000 0.777 62 G HN 0.856 nan 8.290 nan 0.000 0.539 63 A N 0.935 123.760 122.820 0.007 0.000 1.902 63 A HA 0.006 4.323 4.320 -0.005 0.000 0.217 63 A C 2.292 179.876 177.584 -0.000 0.000 1.181 63 A CA 1.922 53.961 52.037 0.003 0.000 0.623 63 A CB -0.356 18.646 19.000 0.005 0.000 0.818 63 A HN 0.372 nan 8.150 nan 0.000 0.443 64 K N -0.704 119.696 120.400 0.000 0.000 2.147 64 K HA -0.013 4.304 4.320 -0.005 0.000 0.205 64 K C 1.175 177.768 176.600 -0.013 0.000 1.049 64 K CA 1.248 57.531 56.287 -0.006 0.000 0.936 64 K CB -0.235 32.262 32.500 -0.005 0.000 0.722 64 K HN 0.454 nan 8.250 nan 0.000 0.446 65 L N 0.459 121.676 121.223 -0.010 0.000 2.640 65 L HA 0.071 4.408 4.340 -0.005 0.000 0.230 65 L C -0.623 176.240 176.870 -0.011 0.000 1.123 65 L CA -0.185 54.646 54.840 -0.015 0.000 0.900 65 L CB 0.222 42.273 42.059 -0.013 0.000 1.146 65 L HN 0.123 nan 8.230 nan 0.000 0.484 66 D N 1.153 121.549 120.400 -0.007 0.000 2.699 66 D HA -0.168 4.469 4.640 -0.005 0.000 0.239 66 D C -0.105 176.193 176.300 -0.003 0.000 1.136 66 D CA 0.863 54.861 54.000 -0.005 0.000 0.668 66 D CB -1.188 39.608 40.800 -0.007 0.000 1.060 66 D HN 0.222 nan 8.370 nan 0.000 0.429 67 L N 0.503 121.726 121.223 -0.000 0.000 2.418 67 L HA 0.250 4.587 4.340 -0.005 0.000 0.265 67 L C 1.376 178.247 176.870 0.002 0.000 1.143 67 L CA -0.720 54.120 54.840 0.001 0.000 0.809 67 L CB 0.554 42.616 42.059 0.004 0.000 1.124 67 L HN 0.017 nan 8.230 nan 0.000 0.456 68 D N 0.187 120.589 120.400 0.002 0.000 2.433 68 D HA 0.028 4.666 4.640 -0.005 0.000 0.255 68 D C 0.617 176.919 176.300 0.003 0.000 1.226 68 D CA -0.445 53.557 54.000 0.002 0.000 1.015 68 D CB 0.663 41.464 40.800 0.002 0.000 1.091 68 D HN 0.322 nan 8.370 nan 0.000 0.527 69 E N -0.317 119.885 120.200 0.003 0.000 2.072 69 E HA -0.128 4.219 4.350 -0.005 0.000 0.191 69 E C 1.385 177.987 176.600 0.004 0.000 0.985 69 E CA 0.983 57.386 56.400 0.004 0.000 0.801 69 E CB -0.307 29.395 29.700 0.004 0.000 0.750 69 E HN 0.489 nan 8.360 nan 0.000 0.452 70 D N 0.205 120.607 120.400 0.004 0.000 2.123 70 D HA -0.088 4.549 4.640 -0.005 0.000 0.196 70 D C 2.019 178.322 176.300 0.004 0.000 0.992 70 D CA 1.066 55.068 54.000 0.003 0.000 0.833 70 D CB -0.228 40.574 40.800 0.002 0.000 0.954 70 D HN -0.013 nan 8.370 nan 0.000 0.455 71 S N -0.097 115.606 115.700 0.004 0.000 2.368 71 S HA -0.062 4.405 4.470 -0.005 0.000 0.224 71 S C 2.156 176.760 174.600 0.006 0.000 1.029 71 S CA 0.435 58.638 58.200 0.005 0.000 0.988 71 S CB -0.127 63.076 63.200 0.004 0.000 0.838 71 S HN 0.256 nan 8.310 nan 0.000 0.462 72 I N 1.027 121.602 120.570 0.008 0.000 2.226 72 I HA -0.184 3.983 4.170 -0.005 0.000 0.245 72 I C 2.268 178.391 176.117 0.011 0.000 1.100 72 I CA 0.796 62.103 61.300 0.010 0.000 1.374 72 I CB -0.272 37.735 38.000 0.010 0.000 1.057 72 I HN 0.228 nan 8.210 nan 0.000 0.413 73 L N 0.508 121.737 121.223 0.009 0.000 2.083 73 L HA -0.184 4.154 4.340 -0.005 0.000 0.209 73 L C 2.258 179.133 176.870 0.008 0.000 1.083 73 L CA 1.781 56.626 54.840 0.009 0.000 0.752 73 L CB -0.419 41.644 42.059 0.007 0.000 0.899 73 L HN 0.150 nan 8.230 nan 0.000 0.433 74 L N -1.397 119.830 121.223 0.006 0.000 2.093 74 L HA -0.220 4.117 4.340 -0.005 0.000 0.208 74 L C 2.392 179.264 176.870 0.003 0.000 1.085 74 L CA 0.992 55.834 54.840 0.003 0.000 0.755 74 L CB -0.382 41.677 42.059 0.001 0.000 0.904 74 L HN 0.302 nan 8.230 nan 0.000 0.435 75 L N -0.860 120.366 121.223 0.005 0.000 2.265 75 L HA -0.159 4.178 4.340 -0.005 0.000 0.215 75 L C 1.339 178.216 176.870 0.011 0.000 1.117 75 L CA 0.638 55.481 54.840 0.004 0.000 0.782 75 L CB -0.280 41.785 42.059 0.010 0.000 0.914 75 L HN 0.385 nan 8.230 nan 0.000 0.441 79 P HA 0.241 nan 4.420 nan 0.000 0.276 79 P C -0.555 176.737 177.300 -0.014 0.000 1.244 79 P CA -0.603 62.487 63.100 -0.016 0.000 0.801 79 P CB 1.557 33.239 31.700 -0.030 0.000 1.006 80 L N 3.213 124.428 121.223 -0.015 0.000 2.312 80 L HA 0.239 4.577 4.340 -0.005 0.000 0.287 80 L C 0.434 177.292 176.870 -0.020 0.000 1.091 80 L CA -0.131 54.700 54.840 -0.015 0.000 0.846 80 L CB -0.882 41.170 42.059 -0.012 0.000 1.219 80 L HN 0.402 nan 8.230 nan 0.000 0.439 81 R N 3.167 123.654 120.500 -0.022 0.000 2.531 81 R HA 0.662 4.999 4.340 -0.005 0.000 0.273 81 R C -0.024 176.259 176.300 -0.029 0.000 1.070 81 R CA -0.029 56.053 56.100 -0.030 0.000 1.112 81 R CB 1.148 31.430 30.300 -0.031 0.000 1.049 81 R HN 0.858 nan 8.270 nan 0.000 0.508 82 G N 0.365 109.145 108.800 -0.034 0.000 2.308 82 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.182 82 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.182 82 G C 0.129 175.010 174.900 -0.031 0.000 1.488 82 G CA -0.482 44.599 45.100 -0.031 0.000 1.144 82 G HN 0.837 nan 8.290 nan 0.000 0.608 83 C N 1.275 120.553 119.300 -0.036 0.000 2.673 83 C HA 0.557 5.014 4.460 -0.005 0.000 0.264 83 C C 1.291 176.265 174.990 -0.027 0.000 1.304 83 C CA -0.472 58.525 59.018 -0.035 0.000 1.727 83 C CB -1.217 26.494 27.740 -0.048 0.000 1.932 83 C HN 0.585 nan 8.230 nan 0.000 0.563 84 I N 2.906 123.462 120.570 -0.025 0.000 2.416 84 I HA 0.145 4.312 4.170 -0.005 0.000 0.288 84 I C 1.388 177.493 176.117 -0.020 0.000 1.051 84 I CA 0.289 61.576 61.300 -0.021 0.000 1.375 84 I CB 0.703 38.687 38.000 -0.026 0.000 1.407 84 I HN 0.188 nan 8.210 nan 0.000 0.516 85 D N 4.113 124.504 120.400 -0.016 0.000 2.106 85 D HA -0.248 4.389 4.640 -0.005 0.000 0.191 85 D C 0.651 176.940 176.300 -0.018 0.000 0.997 85 D CA 1.746 55.737 54.000 -0.015 0.000 0.834 85 D CB 0.235 41.028 40.800 -0.011 0.000 0.956 85 D HN 0.585 nan 8.370 nan 0.000 0.448 86 D N -1.718 118.668 120.400 -0.024 0.000 2.735 86 D HA 0.258 4.895 4.640 -0.005 0.000 0.291 86 D C 0.091 176.367 176.300 -0.040 0.000 1.205 86 D CA -0.303 53.681 54.000 -0.026 0.000 0.777 86 D CB -0.174 40.612 40.800 -0.022 0.000 1.234 86 D HN 0.201 nan 8.370 nan 0.000 0.520 87 R N -0.121 120.354 120.500 -0.042 0.000 1.680 87 R HA -0.235 4.102 4.340 -0.005 0.000 0.092 87 R C 0.111 176.338 176.300 -0.123 0.000 0.930 87 R CA 1.709 57.776 56.100 -0.056 0.000 1.943 87 R CB -1.367 28.910 30.300 -0.038 0.000 0.490 87 R HN 0.364 nan 8.270 nan 0.000 0.707 88 I N 2.794 123.263 120.570 -0.169 0.000 2.339 88 I HA 0.296 4.463 4.170 -0.005 0.000 0.290 88 I C -2.198 173.829 176.117 -0.150 0.000 0.994 88 I CA -2.339 58.762 61.300 -0.332 0.000 1.191 88 I CB 1.674 39.473 38.000 -0.335 0.000 1.343 88 I HN -0.065 nan 8.210 nan 0.000 0.458 89 P HA 0.046 nan 4.420 nan 0.000 0.268 89 P C 0.716 178.072 177.300 0.095 0.000 1.205 89 P CA -0.107 63.015 63.100 0.036 0.000 0.771 89 P CB 0.595 32.357 31.700 0.103 0.000 0.858 90 T N -2.116 112.467 114.554 0.048 0.000 3.044 90 T HA 0.018 4.366 4.350 -0.005 0.000 0.255 90 T C 0.523 175.249 174.700 0.044 0.000 1.073 90 T CA 0.139 62.252 62.100 0.021 0.000 1.125 90 T CB -0.525 68.340 68.868 -0.004 0.000 0.908 90 T HN 0.332 nan 8.240 nan 0.000 0.480 91 D N 2.641 123.087 120.400 0.075 0.000 2.390 91 D HA 0.225 4.862 4.640 -0.005 0.000 0.249 91 D C -1.518 174.861 176.300 0.132 0.000 1.144 91 D CA -1.932 52.117 54.000 0.082 0.000 0.880 91 D CB 1.400 42.247 40.800 0.079 0.000 1.182 91 D HN -0.048 nan 8.370 nan 0.000 0.451 92 P HA -0.092 nan 4.420 nan 0.000 0.215 92 P C 0.156 177.562 177.300 0.177 0.000 1.153 92 P CA 1.008 64.189 63.100 0.135 0.000 0.853 92 P CB -0.031 31.713 31.700 0.073 0.000 0.788 96 R N 0.690 121.249 120.500 0.099 0.000 2.127 96 R HA -0.062 4.275 4.340 -0.005 0.000 0.238 96 R C 1.574 177.719 176.300 -0.258 0.000 1.134 96 R CA 1.855 57.891 56.100 -0.107 0.000 0.975 96 R CB -1.151 29.021 30.300 -0.214 0.000 0.865 96 R HN 0.413 nan 8.270 nan 0.000 0.447 97 F N -0.767 119.167 119.950 -0.027 0.000 2.206 97 F HA -0.152 4.371 4.527 -0.006 0.000 0.298 97 F C 2.321 178.078 175.800 -0.073 0.000 1.090 97 F CA 0.863 58.846 58.000 -0.029 0.000 1.323 97 F CB -0.751 38.249 39.000 0.001 0.000 1.028 97 F HN 0.001 nan 8.300 nan 0.000 0.492 98 Y N 1.284 121.518 120.300 -0.109 0.000 2.181 98 Y HA -0.157 4.390 4.550 -0.005 0.000 0.288 98 Y C 1.618 177.330 175.900 -0.313 0.000 1.146 98 Y CA 1.290 59.239 58.100 -0.251 0.000 1.164 98 Y CB -0.576 37.633 38.460 -0.418 0.000 0.982 98 Y HN 0.106 nan 8.280 nan 0.000 0.515 102 Q N 0.202 119.783 119.800 -0.366 0.000 2.170 102 Q HA -0.014 4.323 4.340 -0.005 0.000 0.203 102 Q C 1.929 177.818 176.000 -0.185 0.000 0.976 102 Q CA 2.129 57.765 55.803 -0.278 0.000 0.858 102 Q CB 0.037 28.616 28.738 -0.266 0.000 0.907 102 Q HN 0.515 nan 8.270 nan 0.000 0.433 103 V N -1.171 118.627 119.914 -0.192 0.000 2.500 103 V HA -0.138 3.979 4.120 -0.005 0.000 0.243 103 V C 1.069 176.918 176.094 -0.408 0.000 1.039 103 V CA 1.240 63.353 62.300 -0.311 0.000 1.053 103 V CB -0.304 31.289 31.823 -0.383 0.000 0.695 103 V HN 0.235 nan 8.190 nan 0.000 0.463 104 Y N 0.469 120.725 120.300 -0.073 0.000 2.531 104 Y HA 0.410 4.956 4.550 -0.006 0.000 0.249 104 Y C 2.133 178.000 175.900 -0.055 0.000 1.168 104 Y CA 0.118 58.186 58.100 -0.053 0.000 1.226 104 Y CB -0.066 38.369 38.460 -0.043 0.000 1.177 104 Y HN 0.174 nan 8.280 nan 0.000 0.527 105 G N 0.191 109.007 108.800 0.027 0.000 2.446 105 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.217 105 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.217 105 G C 1.769 176.673 174.900 0.007 0.000 1.168 105 G CA 1.852 46.952 45.100 -0.000 0.000 0.771 105 G HN 0.420 nan 8.290 nan 0.000 0.551 106 T N -1.749 112.806 114.554 0.000 0.000 2.904 106 T HA -0.059 4.288 4.350 -0.005 0.000 0.267 106 T C 2.295 177.011 174.700 0.028 0.000 1.059 106 T CA 1.856 63.962 62.100 0.010 0.000 1.137 106 T CB -0.536 68.334 68.868 0.003 0.000 0.879 106 T HN 0.154 nan 8.240 nan 0.000 0.467 107 T N 2.241 116.828 114.554 0.055 0.000 2.821 107 T HA 0.169 4.516 4.350 -0.005 0.000 0.267 107 T C 1.871 176.608 174.700 0.061 0.000 1.046 107 T CA 0.824 62.975 62.100 0.086 0.000 1.139 107 T CB -0.458 68.525 68.868 0.192 0.000 0.871 107 T HN 0.288 nan 8.240 nan 0.000 0.454 108 L N 0.838 122.093 121.223 0.053 0.000 2.017 108 L HA -0.123 4.215 4.340 -0.005 0.000 0.208 108 L C 2.693 179.531 176.870 -0.054 0.000 1.073 108 L CA 1.469 56.312 54.840 0.005 0.000 0.745 108 L CB -0.473 41.588 42.059 0.004 0.000 0.894 108 L HN 0.219 nan 8.230 nan 0.000 0.432 109 K N 0.394 120.753 120.400 -0.068 0.000 2.032 109 K HA -0.217 4.100 4.320 -0.005 0.000 0.209 109 K C 2.139 178.627 176.600 -0.188 0.000 1.048 109 K CA 1.534 57.717 56.287 -0.174 0.000 0.927 109 K CB -0.141 32.325 32.500 -0.057 0.000 0.712 109 K HN 0.257 nan 8.250 nan 0.000 0.441 110 A N 1.314 124.122 122.820 -0.020 0.000 1.902 110 A HA -0.115 4.202 4.320 -0.005 0.000 0.217 110 A C 2.141 179.746 177.584 0.036 0.000 1.181 110 A CA 1.397 53.463 52.037 0.049 0.000 0.623 110 A CB -0.566 18.468 19.000 0.056 0.000 0.818 110 A HN 0.353 nan 8.150 nan 0.000 0.443 111 L N -0.781 120.452 121.223 0.017 0.000 2.179 111 L HA -0.078 4.259 4.340 -0.005 0.000 0.208 111 L C 2.433 179.340 176.870 0.061 0.000 1.096 111 L CA 0.460 55.320 54.840 0.034 0.000 0.779 111 L CB -0.411 41.667 42.059 0.033 0.000 0.922 111 L HN 0.225 nan 8.230 nan 0.000 0.443 112 V N -0.525 119.399 119.914 0.016 0.000 2.295 112 V HA -0.286 3.831 4.120 -0.005 0.000 0.246 112 V C 2.567 178.731 176.094 0.117 0.000 1.049 112 V CA 1.642 63.988 62.300 0.077 0.000 1.024 112 V CB -0.682 31.057 31.823 -0.140 0.000 0.648 112 V HN 0.448 nan 8.190 nan 0.000 0.447 113 H N -0.159 118.977 119.070 0.110 0.000 2.353 113 H HA -0.150 4.408 4.556 0.004 0.000 0.300 113 H C 2.305 177.664 175.328 0.052 0.000 1.090 113 H CA 1.851 57.952 56.048 0.088 0.000 1.327 113 H CB -0.214 29.591 29.762 0.072 0.000 1.383 113 H HN 0.587 nan 8.280 nan 0.000 0.508 114 E N 1.250 121.536 120.200 0.143 0.000 2.051 114 E HA -0.153 4.194 4.350 -0.005 0.000 0.192 114 E C 1.816 178.402 176.600 -0.024 0.000 0.991 114 E CA 1.259 57.690 56.400 0.053 0.000 0.799 114 E CB 0.181 29.900 29.700 0.032 0.000 0.748 114 E HN 0.362 nan 8.360 nan 0.000 0.449 115 K N -1.155 119.203 120.400 -0.070 0.000 2.167 115 K HA -0.023 4.294 4.320 -0.005 0.000 0.203 115 K C 1.600 177.882 176.600 -0.531 0.000 1.052 115 K CA 0.944 57.039 56.287 -0.319 0.000 0.956 115 K CB 0.133 32.343 32.500 -0.483 0.000 0.735 115 K HN 0.162 nan 8.250 nan 0.000 0.451 116 F N -0.471 119.315 119.950 -0.274 0.000 2.537 116 F HA 0.259 4.782 4.527 -0.007 0.000 0.277 116 F C 1.210 176.757 175.800 -0.422 0.000 1.013 116 F CA 0.428 58.065 58.000 -0.605 0.000 1.332 116 F CB 0.754 38.980 39.000 -1.289 0.000 1.108 116 F HN 0.106 nan 8.300 nan 0.000 0.679 117 G N -0.034 108.806 108.800 0.067 0.000 2.316 117 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.349 117 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.349 117 G C -1.800 173.329 174.900 0.382 0.000 1.274 117 G CA -0.879 44.350 45.100 0.215 0.000 1.018 117 G HN 0.015 nan 8.290 nan 0.000 0.486 118 D N 0.498 121.050 120.400 0.254 0.000 2.414 118 D HA 0.602 5.239 4.640 -0.005 0.000 0.242 118 D C 0.932 177.438 176.300 0.343 0.000 1.129 118 D CA 2.249 56.345 54.000 0.161 0.000 0.885 118 D CB 0.876 41.675 40.800 -0.001 0.000 1.198 118 D HN 1.902 nan 8.370 nan 0.000 0.437 119 G N 1.269 110.280 108.800 0.352 0.000 2.278 119 G HA2 0.164 4.122 3.960 -0.005 0.000 0.265 119 G HA3 0.164 4.122 3.960 -0.005 0.000 0.265 119 G C -0.941 174.110 174.900 0.251 0.000 1.329 119 G CA -0.221 45.016 45.100 0.229 0.000 1.017 119 G HN 0.865 nan 8.290 nan 0.000 0.472 120 I N -2.408 118.232 120.570 0.116 0.000 3.042 120 I HA 0.811 4.978 4.170 -0.005 0.000 0.310 120 I C -0.670 175.459 176.117 0.020 0.000 1.117 120 I CA -1.620 59.711 61.300 0.051 0.000 1.003 120 I CB 2.133 40.129 38.000 -0.006 0.000 1.228 120 I HN 0.426 nan 8.210 nan 0.000 0.443 121 I N 2.652 123.188 120.570 -0.057 0.000 2.304 121 I HA 0.232 4.399 4.170 -0.005 0.000 0.291 121 I C 0.735 176.821 176.117 -0.052 0.000 1.018 121 I CA 0.074 61.323 61.300 -0.085 0.000 1.260 121 I CB 0.922 38.851 38.000 -0.119 0.000 1.390 121 I HN 0.730 nan 8.210 nan 0.000 0.475 122 S N 4.565 120.250 115.700 -0.024 0.000 2.560 122 S HA 0.303 4.771 4.470 -0.005 0.000 0.284 122 S C 0.970 175.537 174.600 -0.055 0.000 1.327 122 S CA -0.044 58.141 58.200 -0.025 0.000 1.055 122 S CB 0.725 63.933 63.200 0.015 0.000 0.868 122 S HN 0.741 nan 8.310 nan 0.000 0.506 123 A N 5.050 127.768 122.820 -0.170 0.000 2.423 123 A HA 0.327 4.644 4.320 -0.005 0.000 0.246 123 A C 1.105 178.603 177.584 -0.143 0.000 1.278 123 A CA -0.241 51.556 52.037 -0.401 0.000 0.903 123 A CB -0.191 18.565 19.000 -0.407 0.000 0.997 123 A HN 0.751 nan 8.150 nan 0.000 0.510 124 I N -1.022 119.555 120.570 0.013 0.000 3.345 124 I HA 0.085 4.252 4.170 -0.005 0.000 0.258 124 I C 0.464 176.658 176.117 0.128 0.000 1.134 124 I CA 0.497 61.836 61.300 0.065 0.000 1.457 124 I CB -0.932 37.080 38.000 0.020 0.000 1.425 124 I HN 0.299 nan 8.210 nan 0.000 0.461 125 N N 2.266 121.030 118.700 0.107 0.000 2.739 125 N HA 0.070 4.807 4.740 -0.005 0.000 0.266 125 N C -1.448 174.169 175.510 0.178 0.000 1.168 125 N CA 0.162 53.272 53.050 0.100 0.000 1.055 125 N CB -0.550 37.968 38.487 0.051 0.000 1.393 125 N HN 0.074 nan 8.380 nan 0.000 0.514 126 F N 2.228 122.175 119.950 -0.005 0.000 2.654 126 F HA 0.381 4.906 4.527 -0.003 0.000 0.314 126 F C -1.624 174.179 175.800 0.006 0.000 1.116 126 F CA -0.860 57.138 58.000 -0.003 0.000 1.017 126 F CB 1.032 40.028 39.000 -0.006 0.000 1.285 126 F HN 0.266 nan 8.300 nan 0.000 0.448 127 K N 4.964 124.802 120.400 -0.936 0.000 2.512 127 K HA 0.871 5.188 4.320 -0.005 0.000 0.263 127 K C -2.152 173.851 176.600 -0.995 0.000 0.966 127 K CA -1.053 54.808 56.287 -0.711 0.000 0.851 127 K CB 2.802 35.113 32.500 -0.315 0.000 1.395 127 K HN 0.689 nan 8.250 nan 0.000 0.440 128 L N -1.694 119.236 121.223 -0.488 0.000 2.359 128 L HA 0.714 5.051 4.340 -0.005 0.000 0.256 128 L C -1.538 175.257 176.870 -0.125 0.000 1.026 128 L CA -0.441 54.233 54.840 -0.276 0.000 0.828 128 L CB 2.103 44.106 42.059 -0.093 0.000 1.406 128 L HN 0.903 nan 8.230 nan 0.000 0.413 129 D N -0.101 120.251 120.400 -0.079 0.000 2.602 129 D HA 0.554 5.191 4.640 -0.005 0.000 0.236 129 D C -1.503 174.787 176.300 -0.017 0.000 1.209 129 D CA -0.486 53.489 54.000 -0.042 0.000 0.831 129 D CB 2.466 43.242 40.800 -0.040 0.000 1.478 129 D HN 0.481 nan 8.370 nan 0.000 0.438 130 V N 0.791 120.701 119.914 -0.006 0.000 2.409 130 V HA 0.421 4.539 4.120 -0.005 0.000 0.291 130 V C -0.149 175.956 176.094 0.019 0.000 1.020 130 V CA -0.616 61.694 62.300 0.015 0.000 0.848 130 V CB 1.517 33.349 31.823 0.015 0.000 0.990 130 V HN 0.436 nan 8.190 nan 0.000 0.430 131 K N 3.249 123.663 120.400 0.025 0.000 2.318 131 K HA 0.567 4.884 4.320 -0.005 0.000 0.249 131 K C -0.780 175.837 176.600 0.028 0.000 0.942 131 K CA -0.951 55.349 56.287 0.022 0.000 0.808 131 K CB 2.873 35.382 32.500 0.014 0.000 1.189 131 K HN 0.545 nan 8.250 nan 0.000 0.428 132 K N 2.315 122.731 120.400 0.026 0.000 2.211 132 K HA 0.369 4.686 4.320 -0.005 0.000 0.275 132 K C -1.224 175.388 176.600 0.020 0.000 1.024 132 K CA -0.488 55.815 56.287 0.027 0.000 0.887 132 K CB 1.082 33.599 32.500 0.028 0.000 1.084 132 K HN 0.315 nan 8.250 nan 0.000 0.463 133 V N 2.800 122.725 119.914 0.019 0.000 2.709 133 V HA 0.441 4.558 4.120 -0.005 0.000 0.308 133 V C -0.309 175.792 176.094 0.013 0.000 1.062 133 V CA -1.173 61.136 62.300 0.014 0.000 0.901 133 V CB 1.605 33.435 31.823 0.011 0.000 1.003 133 V HN 0.996 nan 8.190 nan 0.000 0.425 134 A N 2.438 125.265 122.820 0.011 0.000 2.477 134 A HA 0.332 4.649 4.320 -0.005 0.000 0.246 134 A C 0.057 177.646 177.584 0.009 0.000 1.078 134 A CA 0.059 52.102 52.037 0.010 0.000 0.770 134 A CB 0.077 19.082 19.000 0.009 0.000 1.011 134 A HN 0.845 nan 8.150 nan 0.000 0.494 135 D N 2.548 122.953 120.400 0.009 0.000 2.277 135 D HA 0.298 4.936 4.640 -0.005 0.000 0.249 135 D C -1.594 174.709 176.300 0.006 0.000 1.134 135 D CA -1.691 52.313 54.000 0.007 0.000 0.863 135 D CB 1.415 42.219 40.800 0.007 0.000 1.143 135 D HN 0.160 nan 8.370 nan 0.000 0.458 136 P HA -0.077 nan 4.420 nan 0.000 0.219 136 P C 0.448 177.751 177.300 0.004 0.000 1.146 136 P CA 0.986 64.089 63.100 0.004 0.000 0.808 136 P CB 0.309 32.011 31.700 0.003 0.000 0.779 137 E N -0.860 119.343 120.200 0.005 0.000 2.502 137 E HA 0.294 4.641 4.350 -0.005 0.000 0.194 137 E C 0.542 177.146 176.600 0.005 0.000 1.062 137 E CA 0.083 56.485 56.400 0.005 0.000 0.867 137 E CB -0.126 29.577 29.700 0.005 0.000 0.888 137 E HN 0.161 nan 8.360 nan 0.000 0.510 138 G N -0.384 108.420 108.800 0.006 0.000 2.697 138 G HA2 0.271 4.228 3.960 -0.005 0.000 0.684 138 G HA3 0.271 4.228 3.960 -0.005 0.000 0.684 138 G C 0.127 175.031 174.900 0.008 0.000 1.274 138 G CA -0.662 44.442 45.100 0.007 0.000 0.806 138 G HN 0.503 nan 8.290 nan 0.000 0.644 139 G N 0.590 109.396 108.800 0.009 0.000 2.527 139 G HA2 0.299 4.256 3.960 -0.005 0.000 0.227 139 G HA3 0.299 4.256 3.960 -0.005 0.000 0.227 139 G C -0.290 174.617 174.900 0.012 0.000 1.291 139 G CA 0.672 45.779 45.100 0.011 0.000 0.904 139 G HN 1.557 nan 8.290 nan 0.000 0.577 140 E N -0.315 119.894 120.200 0.014 0.000 2.367 140 E HA 0.661 5.008 4.350 -0.005 0.000 0.273 140 E C -0.253 176.357 176.600 0.017 0.000 0.903 140 E CA -0.875 55.535 56.400 0.016 0.000 0.764 140 E CB 2.027 31.739 29.700 0.020 0.000 1.252 140 E HN 0.603 nan 8.360 nan 0.000 0.446 141 R N 0.471 120.982 120.500 0.017 0.000 2.807 141 R HA 0.754 5.091 4.340 -0.005 0.000 0.276 141 R C -1.123 175.192 176.300 0.026 0.000 0.979 141 R CA -1.034 55.077 56.100 0.018 0.000 0.928 141 R CB 1.971 32.278 30.300 0.012 0.000 1.191 141 R HN 0.465 nan 8.270 nan 0.000 0.471 142 A N 1.677 124.517 122.820 0.034 0.000 2.292 142 A HA 0.531 4.848 4.320 -0.005 0.000 0.319 142 A C -0.511 177.100 177.584 0.046 0.000 1.206 142 A CA -0.607 51.460 52.037 0.050 0.000 0.835 142 A CB 1.128 20.178 19.000 0.083 0.000 1.164 142 A HN 0.390 nan 8.150 nan 0.000 0.505 143 V N 4.297 124.236 119.914 0.042 0.000 2.313 143 V HA 0.326 4.443 4.120 -0.005 0.000 0.278 143 V C -0.486 175.635 176.094 0.046 0.000 1.017 143 V CA 0.025 62.346 62.300 0.035 0.000 0.823 143 V CB 0.625 32.459 31.823 0.019 0.000 1.010 143 V HN 0.717 nan 8.190 nan 0.000 0.443 144 I N 4.024 124.635 120.570 0.068 0.000 2.362 144 I HA 0.400 4.567 4.170 -0.005 0.000 0.289 144 I C 0.299 176.448 176.117 0.053 0.000 0.994 144 I CA 0.137 61.483 61.300 0.076 0.000 1.158 144 I CB 1.970 40.063 38.000 0.156 0.000 1.315 144 I HN 0.474 nan 8.210 nan 0.000 0.451 145 T N 7.433 121.998 114.554 0.017 0.000 2.758 145 T HA 0.542 4.889 4.350 -0.005 0.000 0.285 145 T C -0.163 174.521 174.700 -0.026 0.000 0.981 145 T CA -0.465 61.634 62.100 -0.003 0.000 0.965 145 T CB 0.536 69.388 68.868 -0.026 0.000 0.927 145 T HN 0.250 nan 8.240 nan 0.000 0.448 146 L N 3.663 124.898 121.223 0.021 0.000 2.282 146 L HA 0.561 4.898 4.340 -0.005 0.000 0.288 146 L C -0.083 176.782 176.870 -0.009 0.000 1.033 146 L CA -0.726 54.154 54.840 0.066 0.000 0.807 146 L CB 0.943 43.163 42.059 0.270 0.000 1.209 146 L HN 0.532 nan 8.230 nan 0.000 0.423 147 D N 2.936 123.188 120.400 -0.246 0.000 2.402 147 D HA 0.520 5.157 4.640 -0.005 0.000 0.252 147 D C -0.522 175.710 176.300 -0.114 0.000 1.294 147 D CA -0.140 53.767 54.000 -0.154 0.000 0.948 147 D CB 1.810 42.499 40.800 -0.184 0.000 1.202 147 D HN 0.603 nan 8.370 nan 0.000 0.561 148 G N 2.047 110.908 108.800 0.101 0.000 2.524 148 G HA2 0.458 4.416 3.960 -0.005 0.000 0.310 148 G HA3 0.458 4.416 3.960 -0.005 0.000 0.310 148 G C -0.664 174.287 174.900 0.085 0.000 1.279 148 G CA -0.835 44.392 45.100 0.212 0.000 0.974 148 G HN 0.304 nan 8.290 nan 0.000 0.484 149 K N 0.466 120.912 120.400 0.077 0.000 2.326 149 K HA 0.249 4.566 4.320 -0.005 0.000 0.275 149 K C -0.621 175.991 176.600 0.019 0.000 1.018 149 K CA -0.508 55.809 56.287 0.051 0.000 0.962 149 K CB 0.321 32.844 32.500 0.038 0.000 0.953 149 K HN 0.442 nan 8.250 nan 0.000 0.475 150 Y N 5.338 125.561 120.300 -0.128 0.000 2.402 150 Y HA 0.294 4.839 4.550 -0.009 0.000 0.333 150 Y C -1.033 174.834 175.900 -0.056 0.000 1.076 150 Y CA -0.493 57.488 58.100 -0.198 0.000 1.299 150 Y CB 0.362 38.675 38.460 -0.245 0.000 1.197 150 Y HN 0.396 nan 8.280 nan 0.000 0.517 151 L N 9.831 130.727 121.223 -0.545 0.000 2.305 151 L HA 0.453 4.790 4.340 -0.005 0.000 0.284 151 L C -2.349 174.037 176.870 -0.807 0.000 1.013 151 L CA -2.129 52.377 54.840 -0.557 0.000 0.819 151 L CB 1.973 43.885 42.059 -0.244 0.000 1.227 151 L HN 0.540 nan 8.230 nan 0.000 0.417 152 P HA 0.148 nan 4.420 nan 0.000 0.278 152 P C -0.622 176.605 177.300 -0.122 0.000 1.238 152 P CA -0.318 62.538 63.100 -0.405 0.000 0.794 152 P CB 1.298 32.888 31.700 -0.184 0.000 0.955 153 T N 3.302 117.861 114.554 0.010 0.000 2.753 153 T HA 0.309 4.656 4.350 -0.005 0.000 0.297 153 T C 0.038 174.780 174.700 0.071 0.000 0.981 153 T CA -0.297 61.831 62.100 0.047 0.000 0.956 153 T CB 0.237 69.144 68.868 0.066 0.000 0.936 153 T HN 0.274 nan 8.240 nan 0.000 0.463 154 K N 3.157 123.607 120.400 0.084 0.000 2.281 154 K HA 0.626 4.943 4.320 -0.005 0.000 0.242 154 K C -2.404 174.276 176.600 0.134 0.000 0.971 154 K CA -1.986 54.356 56.287 0.092 0.000 0.834 154 K CB 0.916 33.466 32.500 0.083 0.000 1.181 154 K HN 0.295 nan 8.250 nan 0.000 0.435 155 P HA 0.146 nan 4.420 nan 0.000 0.272 155 P C -1.107 176.263 177.300 0.117 0.000 1.223 155 P CA -0.225 62.883 63.100 0.013 0.000 0.784 155 P CB 0.280 31.958 31.700 -0.036 0.000 0.923 156 F N 0.000 119.950 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574