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 3i5h_1_B DATA FIRST_RESID 7 DATA SEQUENCE RVKLSQRQMQ ELKEAFTMID QDRDGFIGME DLKDMFSSLG RVPPDDELNA DATA SEQUENCE MLKECPGQLN FTAFLTLFGE KVSGTDPEDA LRNAFSMFDE DGQGFIPEDY DATA SEQUENCE LKDLLENMGD NFSKEEIKNV WKDAPLKNKQ FNYNKMVDIK GKAED 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 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.294 176.300 -0.009 0.000 0.893 7 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 7 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 8 V N 1.815 121.723 119.914 -0.009 0.000 3.207 8 V HA -0.191 3.929 4.120 -0.001 0.000 0.273 8 V C 1.661 177.754 176.094 -0.001 0.000 1.182 8 V CA 1.985 64.281 62.300 -0.008 0.000 1.186 8 V CB -0.778 31.042 31.823 -0.006 0.000 0.801 8 V HN 0.292 nan 8.190 nan 0.000 0.548 9 K N 0.430 120.830 120.400 0.000 0.000 2.521 9 K HA -0.099 4.221 4.320 -0.001 0.000 0.198 9 K C 0.816 177.423 176.600 0.012 0.000 1.046 9 K CA 0.641 56.931 56.287 0.006 0.000 0.931 9 K CB -1.227 31.275 32.500 0.003 0.000 0.764 9 K HN 0.658 nan 8.250 nan 0.000 0.487 10 L N 1.806 123.035 121.223 0.010 0.000 2.583 10 L HA 0.010 4.350 4.340 -0.001 0.000 0.280 10 L C -0.090 176.796 176.870 0.027 0.000 1.261 10 L CA 0.148 55.000 54.840 0.020 0.000 1.164 10 L CB -0.932 41.131 42.059 0.006 0.000 1.402 10 L HN 0.167 nan 8.230 nan 0.000 0.443 11 S N 1.962 117.682 115.700 0.033 0.000 2.617 11 S HA 0.003 4.473 4.470 -0.001 0.000 0.255 11 S C 0.944 175.573 174.600 0.048 0.000 1.318 11 S CA 0.167 58.388 58.200 0.035 0.000 0.978 11 S CB 0.502 63.721 63.200 0.033 0.000 0.961 11 S HN 0.733 nan 8.310 nan 0.000 0.582 12 Q N -0.046 119.782 119.800 0.046 0.000 2.172 12 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 12 Q C 1.749 177.787 176.000 0.062 0.000 0.964 12 Q CA 0.851 56.687 55.803 0.056 0.000 0.855 12 Q CB -0.071 28.692 28.738 0.042 0.000 0.918 12 Q HN 0.573 nan 8.270 nan 0.000 0.444 13 R N 0.307 120.839 120.500 0.053 0.000 2.152 13 R HA -0.076 4.264 4.340 -0.001 0.000 0.232 13 R C 1.863 178.206 176.300 0.072 0.000 1.117 13 R CA 1.444 57.576 56.100 0.054 0.000 0.981 13 R CB -0.176 30.150 30.300 0.043 0.000 0.870 13 R HN 0.478 nan 8.270 nan 0.000 0.451 14 Q N -1.232 118.615 119.800 0.079 0.000 2.226 14 Q HA 0.153 4.493 4.340 -0.001 0.000 0.199 14 Q C 1.868 177.953 176.000 0.142 0.000 0.945 14 Q CA 0.730 56.594 55.803 0.102 0.000 0.861 14 Q CB 0.162 28.949 28.738 0.082 0.000 0.953 14 Q HN 0.252 nan 8.270 nan 0.000 0.490 15 M N -0.050 119.631 119.600 0.136 0.000 2.319 15 M HA -0.148 4.331 4.480 -0.001 0.000 0.265 15 M C 2.016 178.487 176.300 0.284 0.000 1.068 15 M CA 1.125 56.548 55.300 0.205 0.000 1.118 15 M CB 0.110 32.810 32.600 0.167 0.000 1.395 15 M HN 0.061 nan 8.290 nan 0.000 0.435 16 Q N 0.789 120.690 119.800 0.168 0.000 2.123 16 Q HA -0.055 4.285 4.340 -0.001 0.000 0.196 16 Q C 1.761 177.833 176.000 0.121 0.000 0.958 16 Q CA 1.302 57.171 55.803 0.111 0.000 0.841 16 Q CB -0.077 28.698 28.738 0.060 0.000 0.915 16 Q HN 0.345 nan 8.270 nan 0.000 0.455 17 E N -0.299 119.977 120.200 0.127 0.000 2.333 17 E HA -0.159 4.190 4.350 -0.001 0.000 0.200 17 E C 1.118 177.833 176.600 0.191 0.000 1.010 17 E CA 0.810 57.288 56.400 0.129 0.000 0.841 17 E CB 0.089 29.861 29.700 0.120 0.000 0.757 17 E HN 0.407 nan 8.360 nan 0.000 0.508 18 L N -0.466 120.917 121.223 0.267 0.000 2.590 18 L HA 0.030 4.370 4.340 -0.001 0.000 0.227 18 L C 2.145 179.278 176.870 0.440 0.000 1.099 18 L CA 0.022 55.105 54.840 0.406 0.000 0.872 18 L CB 0.070 42.399 42.059 0.450 0.000 1.088 18 L HN -0.089 nan 8.230 nan 0.000 0.479 19 K N 1.352 121.899 120.400 0.245 0.000 2.007 19 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 19 K C 1.688 178.290 176.600 0.003 0.000 1.047 19 K CA 1.580 57.811 56.287 -0.092 0.000 0.937 19 K CB -0.057 32.272 32.500 -0.286 0.000 0.718 19 K HN 0.117 nan 8.250 nan 0.000 0.438 20 E N -0.460 119.744 120.200 0.006 0.000 2.463 20 E HA -0.099 4.251 4.350 -0.001 0.000 0.201 20 E C 1.365 177.957 176.600 -0.013 0.000 1.045 20 E CA 0.569 56.958 56.400 -0.019 0.000 0.872 20 E CB 0.055 29.750 29.700 -0.009 0.000 0.797 20 E HN 0.457 nan 8.360 nan 0.000 0.538 21 A N 0.765 123.613 122.820 0.047 0.000 1.871 21 A HA -0.064 4.256 4.320 -0.001 0.000 0.211 21 A C 1.806 179.338 177.584 -0.086 0.000 1.207 21 A CA 0.325 52.385 52.037 0.038 0.000 0.620 21 A CB -0.500 18.607 19.000 0.178 0.000 0.860 21 A HN 0.387 nan 8.150 nan 0.000 0.450 22 F N 1.603 121.348 119.950 -0.341 0.000 2.325 22 F HA -0.040 4.487 4.527 -0.001 0.000 0.299 22 F C 1.937 177.537 175.800 -0.333 0.000 1.090 22 F CA 1.963 59.626 58.000 -0.562 0.000 1.392 22 F CB -0.925 37.564 39.000 -0.852 0.000 1.053 22 F HN 0.132 nan 8.300 nan 0.000 0.521 23 T N 1.859 116.036 114.554 -0.629 0.000 2.595 23 T HA -0.296 4.053 4.350 -0.001 0.000 0.264 23 T C 2.023 176.410 174.700 -0.521 0.000 1.058 23 T CA 2.169 63.855 62.100 -0.690 0.000 1.166 23 T CB -0.536 68.160 68.868 -0.287 0.000 0.863 23 T HN 0.461 nan 8.240 nan 0.000 0.415 24 M N 0.573 119.983 119.600 -0.316 0.000 2.082 24 M HA -0.126 4.354 4.480 -0.001 0.000 0.258 24 M C 2.106 178.253 176.300 -0.255 0.000 1.069 24 M CA 1.776 56.938 55.300 -0.231 0.000 1.102 24 M CB -0.446 32.063 32.600 -0.152 0.000 1.336 24 M HN 0.236 nan 8.290 nan 0.000 0.404 25 I N 0.104 120.497 120.570 -0.296 0.000 2.194 25 I HA -0.327 3.842 4.170 -0.001 0.000 0.246 25 I C 1.876 177.828 176.117 -0.274 0.000 1.093 25 I CA 1.165 62.309 61.300 -0.261 0.000 1.355 25 I CB -0.962 36.883 38.000 -0.259 0.000 1.046 25 I HN 0.451 nan 8.210 nan 0.000 0.413 26 D N 0.612 120.747 120.400 -0.441 0.000 1.321 26 D HA -0.323 4.317 4.640 -0.001 0.000 0.244 26 D C 1.354 177.530 176.300 -0.207 0.000 1.305 26 D CA 1.623 55.385 54.000 -0.396 0.000 1.078 26 D CB -0.122 40.306 40.800 -0.621 0.000 2.110 26 D HN 0.335 nan 8.370 nan 0.000 0.619 27 Q N -1.163 118.529 119.800 -0.179 0.000 2.374 27 Q HA -0.211 4.128 4.340 -0.001 0.000 0.218 27 Q C -0.929 175.043 176.000 -0.047 0.000 0.691 27 Q CA 1.206 56.948 55.803 -0.101 0.000 1.340 27 Q CB -0.997 27.686 28.738 -0.092 0.000 1.498 27 Q HN 0.534 nan 8.270 nan 0.000 0.739 28 D N 0.712 121.093 120.400 -0.031 0.000 2.302 28 D HA 0.080 4.720 4.640 -0.001 0.000 0.248 28 D C -0.349 176.014 176.300 0.104 0.000 1.094 28 D CA -0.150 53.881 54.000 0.052 0.000 0.897 28 D CB 0.591 41.460 40.800 0.114 0.000 1.200 28 D HN 0.239 nan 8.370 nan 0.000 0.429 29 R N 3.263 123.828 120.500 0.109 0.000 4.712 29 R HA -0.159 4.180 4.340 -0.001 0.000 0.137 29 R C -0.321 176.101 176.300 0.203 0.000 0.264 29 R CA 0.427 56.600 56.100 0.122 0.000 0.887 29 R CB -0.850 29.507 30.300 0.095 0.000 1.016 29 R HN 0.464 nan 8.270 nan 0.000 0.307 30 D N 0.717 121.185 120.400 0.114 0.000 2.828 30 D HA -0.133 4.507 4.640 -0.001 0.000 0.241 30 D C 0.465 176.787 176.300 0.036 0.000 1.142 30 D CA 1.887 55.934 54.000 0.079 0.000 0.755 30 D CB -1.130 39.728 40.800 0.097 0.000 1.014 30 D HN 0.931 nan 8.370 nan 0.000 0.420 31 G N 0.605 109.397 108.800 -0.013 0.000 2.587 31 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.245 31 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.245 31 G C -0.360 174.378 174.900 -0.270 0.000 0.959 31 G CA -0.105 44.939 45.100 -0.093 0.000 1.268 31 G HN 0.430 nan 8.290 nan 0.000 0.448 32 F N 1.043 121.062 119.950 0.115 0.000 3.055 32 F HA 0.267 4.794 4.527 -0.001 0.000 0.358 32 F C 0.713 176.560 175.800 0.079 0.000 1.262 32 F CA -1.077 57.005 58.000 0.136 0.000 1.172 32 F CB 1.092 40.140 39.000 0.080 0.000 1.503 32 F HN 0.279 nan 8.300 nan 0.000 0.621 33 I N 3.749 124.484 120.570 0.276 0.000 2.755 33 I HA 0.056 4.226 4.170 -0.001 0.000 0.303 33 I C 0.988 177.203 176.117 0.165 0.000 1.168 33 I CA 0.551 61.939 61.300 0.147 0.000 1.588 33 I CB -0.558 37.534 38.000 0.152 0.000 1.509 33 I HN 0.638 nan 8.210 nan 0.000 0.734 34 G N 4.655 113.532 108.800 0.128 0.000 2.410 34 G HA2 0.375 4.334 3.960 -0.001 0.000 0.330 34 G HA3 0.375 4.334 3.960 -0.001 0.000 0.330 34 G C 0.963 175.904 174.900 0.069 0.000 1.142 34 G CA -0.638 44.522 45.100 0.099 0.000 0.902 34 G HN 0.474 nan 8.290 nan 0.000 0.491 35 M N 0.094 119.733 119.600 0.065 0.000 2.294 35 M HA -0.285 4.194 4.480 -0.001 0.000 0.249 35 M C 2.247 178.583 176.300 0.060 0.000 1.068 35 M CA 2.154 57.493 55.300 0.065 0.000 1.063 35 M CB -0.525 32.106 32.600 0.052 0.000 1.315 35 M HN 0.716 nan 8.290 nan 0.000 0.417 36 E N 0.068 120.294 120.200 0.042 0.000 2.047 36 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 36 E C 1.548 178.159 176.600 0.019 0.000 0.987 36 E CA 1.530 57.950 56.400 0.032 0.000 0.799 36 E CB -0.305 29.407 29.700 0.021 0.000 0.752 36 E HN 0.542 nan 8.360 nan 0.000 0.449 37 D N 0.945 121.349 120.400 0.007 0.000 2.172 37 D HA -0.179 4.460 4.640 -0.001 0.000 0.196 37 D C 1.947 178.219 176.300 -0.047 0.000 0.999 37 D CA 0.963 54.945 54.000 -0.031 0.000 0.856 37 D CB -0.144 40.636 40.800 -0.034 0.000 0.934 37 D HN 0.111 nan 8.370 nan 0.000 0.453 38 L N 0.347 121.566 121.223 -0.007 0.000 2.013 38 L HA -0.115 4.225 4.340 -0.001 0.000 0.204 38 L C 2.450 179.338 176.870 0.031 0.000 1.081 38 L CA 1.187 56.014 54.840 -0.021 0.000 0.751 38 L CB -0.572 41.536 42.059 0.081 0.000 0.901 38 L HN 0.086 nan 8.230 nan 0.000 0.440 39 K N -0.291 120.197 120.400 0.147 0.000 2.127 39 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 39 K C 1.461 178.146 176.600 0.142 0.000 1.047 39 K CA 2.041 58.457 56.287 0.215 0.000 0.927 39 K CB -0.496 32.089 32.500 0.142 0.000 0.716 39 K HN 0.202 nan 8.250 nan 0.000 0.450 40 D N 0.973 121.406 120.400 0.056 0.000 2.087 40 D HA -0.176 4.463 4.640 -0.001 0.000 0.192 40 D C 1.864 178.166 176.300 0.003 0.000 0.993 40 D CA 1.503 55.517 54.000 0.024 0.000 0.828 40 D CB -0.344 40.451 40.800 -0.008 0.000 0.968 40 D HN 0.132 nan 8.370 nan 0.000 0.448 41 M N 0.026 119.582 119.600 -0.073 0.000 2.147 41 M HA -0.213 4.267 4.480 -0.001 0.000 0.253 41 M C 1.398 177.624 176.300 -0.124 0.000 1.075 41 M CA 1.366 56.569 55.300 -0.163 0.000 1.085 41 M CB -0.911 31.497 32.600 -0.319 0.000 1.305 41 M HN -0.017 nan 8.290 nan 0.000 0.409 42 F N -0.352 119.608 119.950 0.017 0.000 2.706 42 F HA -0.075 4.452 4.527 -0.001 0.000 0.295 42 F C 2.507 178.314 175.800 0.012 0.000 1.228 42 F CA 1.022 59.033 58.000 0.018 0.000 1.474 42 F CB -1.336 37.677 39.000 0.022 0.000 1.120 42 F HN 0.296 nan 8.300 nan 0.000 0.605 43 S N -1.258 114.522 115.700 0.135 0.000 2.398 43 S HA -0.055 4.415 4.470 -0.001 0.000 0.220 43 S C 2.156 176.793 174.600 0.061 0.000 1.046 43 S CA 0.992 59.244 58.200 0.087 0.000 0.953 43 S CB -0.215 63.016 63.200 0.052 0.000 0.856 43 S HN 0.173 nan 8.310 nan 0.000 0.506 44 S N 1.697 117.417 115.700 0.033 0.000 2.603 44 S HA 0.289 4.759 4.470 -0.001 0.000 0.220 44 S C 1.247 175.866 174.600 0.031 0.000 0.967 44 S CA -0.114 58.097 58.200 0.020 0.000 0.920 44 S CB -0.056 63.142 63.200 -0.004 0.000 0.773 44 S HN 0.367 nan 8.310 nan 0.000 0.529 45 L N 0.904 122.164 121.223 0.062 0.000 2.446 45 L HA 0.159 4.498 4.340 -0.001 0.000 0.219 45 L C 1.548 178.486 176.870 0.115 0.000 1.116 45 L CA 0.932 55.829 54.840 0.094 0.000 0.844 45 L CB -1.293 40.863 42.059 0.161 0.000 0.970 45 L HN 0.476 nan 8.230 nan 0.000 0.457 46 G N 1.715 110.574 108.800 0.099 0.000 2.249 46 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.273 46 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.273 46 G C 0.302 175.250 174.900 0.080 0.000 1.036 46 G CA 0.282 45.427 45.100 0.075 0.000 0.824 46 G HN 0.451 nan 8.290 nan 0.000 0.504 47 R N -0.812 119.755 120.500 0.111 0.000 2.792 47 R HA 0.383 4.722 4.340 -0.001 0.000 0.285 47 R C 0.735 177.032 176.300 -0.006 0.000 1.207 47 R CA -0.362 55.775 56.100 0.062 0.000 1.091 47 R CB 1.537 31.884 30.300 0.077 0.000 1.263 47 R HN 1.059 nan 8.270 nan 0.000 0.403 48 V N 0.904 120.777 119.914 -0.067 0.000 3.218 48 V HA -0.031 4.088 4.120 -0.001 0.000 0.235 48 V C -2.216 173.652 176.094 -0.376 0.000 1.776 48 V CA 0.001 62.215 62.300 -0.143 0.000 1.606 48 V CB -0.569 31.186 31.823 -0.113 0.000 1.057 48 V HN 0.769 nan 8.190 nan 0.000 0.530 49 P HA 0.805 nan 4.420 nan 0.000 0.339 49 P C -3.272 173.933 177.300 -0.159 0.000 1.349 49 P CA -1.328 61.569 63.100 -0.340 0.000 1.337 49 P CB 2.433 34.041 31.700 -0.153 0.000 2.276 50 P HA 0.449 nan 4.420 nan 0.000 0.338 50 P C -0.142 177.150 177.300 -0.013 0.000 1.528 50 P CA -0.402 62.664 63.100 -0.057 0.000 1.327 50 P CB 2.248 33.909 31.700 -0.065 0.000 1.965 51 D N 0.021 120.421 120.400 0.000 0.000 2.078 51 D HA -0.169 4.470 4.640 -0.001 0.000 0.193 51 D C 1.080 177.393 176.300 0.022 0.000 0.990 51 D CA 1.348 55.358 54.000 0.016 0.000 0.827 51 D CB 0.144 40.952 40.800 0.013 0.000 0.975 51 D HN 0.446 nan 8.370 nan 0.000 0.451 52 D N 0.736 121.144 120.400 0.013 0.000 2.108 52 D HA -0.157 4.483 4.640 -0.001 0.000 0.190 52 D C 1.943 178.258 176.300 0.025 0.000 0.995 52 D CA 1.023 55.032 54.000 0.016 0.000 0.834 52 D CB 0.036 40.841 40.800 0.008 0.000 0.967 52 D HN 0.354 nan 8.370 nan 0.000 0.446 53 E N 0.182 120.394 120.200 0.020 0.000 2.070 53 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 53 E C 2.236 178.872 176.600 0.060 0.000 1.004 53 E CA 0.526 56.944 56.400 0.030 0.000 0.805 53 E CB -0.262 29.443 29.700 0.007 0.000 0.744 53 E HN 0.165 nan 8.360 nan 0.000 0.451 54 L N 1.710 122.974 121.223 0.069 0.000 2.261 54 L HA -0.195 4.145 4.340 -0.001 0.000 0.216 54 L C 1.743 178.671 176.870 0.096 0.000 1.114 54 L CA 1.665 56.572 54.840 0.113 0.000 0.777 54 L CB -0.480 41.647 42.059 0.113 0.000 0.910 54 L HN 0.159 nan 8.230 nan 0.000 0.440 55 N N -1.254 117.487 118.700 0.068 0.000 2.349 55 N HA -0.054 4.685 4.740 -0.001 0.000 0.180 55 N C 1.759 177.304 175.510 0.058 0.000 1.024 55 N CA 0.682 53.768 53.050 0.059 0.000 0.869 55 N CB 0.012 38.524 38.487 0.042 0.000 1.022 55 N HN 0.356 nan 8.380 nan 0.000 0.433 56 A N 0.702 123.552 122.820 0.051 0.000 2.285 56 A HA -0.106 4.214 4.320 -0.001 0.000 0.214 56 A C 1.853 179.473 177.584 0.060 0.000 1.188 56 A CA 1.011 53.076 52.037 0.046 0.000 0.707 56 A CB -0.414 18.607 19.000 0.036 0.000 0.771 56 A HN 0.412 nan 8.150 nan 0.000 0.488 57 M N -1.657 117.991 119.600 0.081 0.000 2.534 57 M HA 0.197 4.676 4.480 -0.001 0.000 0.263 57 M C 1.883 178.247 176.300 0.106 0.000 1.152 57 M CA 0.418 55.781 55.300 0.104 0.000 1.145 57 M CB 0.076 32.760 32.600 0.139 0.000 1.333 57 M HN 0.373 nan 8.290 nan 0.000 0.477 58 L N 0.544 121.823 121.223 0.093 0.000 2.068 58 L HA -0.151 4.189 4.340 -0.001 0.000 0.204 58 L C 1.987 178.899 176.870 0.069 0.000 1.076 58 L CA 1.565 56.458 54.840 0.089 0.000 0.753 58 L CB -0.452 41.653 42.059 0.076 0.000 0.910 58 L HN 0.282 nan 8.230 nan 0.000 0.439 59 K N -0.130 120.303 120.400 0.055 0.000 2.148 59 K HA -0.277 4.043 4.320 -0.001 0.000 0.213 59 K C 1.691 178.314 176.600 0.039 0.000 1.050 59 K CA 1.865 58.176 56.287 0.041 0.000 0.932 59 K CB -0.301 32.220 32.500 0.034 0.000 0.717 59 K HN 0.427 nan 8.250 nan 0.000 0.462 60 E N 0.579 120.808 120.200 0.048 0.000 2.072 60 E HA -0.238 4.112 4.350 -0.001 0.000 0.218 60 E C 1.604 178.226 176.600 0.037 0.000 1.051 60 E CA 1.687 58.114 56.400 0.044 0.000 0.880 60 E CB -0.813 28.925 29.700 0.062 0.000 0.783 60 E HN 0.526 nan 8.360 nan 0.000 0.473 61 C N 0.043 119.371 119.300 0.047 0.000 2.520 61 C HA 0.295 4.754 4.460 -0.001 0.000 0.376 61 C C -1.134 173.878 174.990 0.037 0.000 1.268 61 C CA -1.779 57.262 59.018 0.038 0.000 2.414 61 C CB 1.022 28.792 27.740 0.050 0.000 2.521 61 C HN 0.082 nan 8.230 nan 0.000 0.618 62 P HA 0.139 nan 4.420 nan 0.000 0.209 62 P C 0.541 177.860 177.300 0.032 0.000 1.167 62 P CA 2.542 65.658 63.100 0.026 0.000 0.941 62 P CB -0.197 31.517 31.700 0.022 0.000 0.787 63 G N -2.902 105.923 108.800 0.041 0.000 2.658 63 G HA2 0.418 4.378 3.960 -0.001 0.000 0.301 63 G HA3 0.418 4.378 3.960 -0.001 0.000 0.301 63 G C -1.749 173.186 174.900 0.058 0.000 1.481 63 G CA -0.398 44.725 45.100 0.039 0.000 0.931 63 G HN 0.143 nan 8.290 nan 0.000 0.573 64 Q N -1.010 118.832 119.800 0.070 0.000 2.418 64 Q HA -0.181 4.159 4.340 -0.001 0.000 0.290 64 Q C -1.086 175.081 176.000 0.279 0.000 1.266 64 Q CA -0.000 55.879 55.803 0.127 0.000 0.732 64 Q CB -0.424 28.332 28.738 0.031 0.000 0.850 64 Q HN 1.008 nan 8.270 nan 0.000 0.314 65 L N 5.203 126.629 121.223 0.339 0.000 2.288 65 L HA 0.295 4.635 4.340 -0.001 0.000 0.283 65 L C 0.806 177.847 176.870 0.286 0.000 1.072 65 L CA -0.037 54.975 54.840 0.287 0.000 0.862 65 L CB 0.512 42.733 42.059 0.271 0.000 1.245 65 L HN 0.571 nan 8.230 nan 0.000 0.432 66 N N 4.220 122.982 118.700 0.104 0.000 2.173 66 N HA -0.037 4.702 4.740 -0.001 0.000 0.195 66 N C 0.770 176.090 175.510 -0.317 0.000 1.049 66 N CA 1.225 54.163 53.050 -0.187 0.000 0.977 66 N CB -0.426 37.913 38.487 -0.248 0.000 1.163 66 N HN 0.554 nan 8.380 nan 0.000 0.505 67 F N -0.782 118.806 119.950 -0.603 0.000 2.675 67 F HA 0.314 4.840 4.527 -0.000 0.000 0.315 67 F C 1.850 177.461 175.800 -0.315 0.000 0.888 67 F CA 0.260 57.750 58.000 -0.850 0.000 1.100 67 F CB -0.407 37.865 39.000 -1.213 0.000 0.908 67 F HN 0.015 nan 8.300 nan 0.000 0.657 68 T N 1.458 115.795 114.554 -0.361 0.000 2.595 68 T HA -0.171 4.179 4.350 -0.001 0.000 0.264 68 T C 2.182 176.700 174.700 -0.302 0.000 1.058 68 T CA 2.259 64.157 62.100 -0.335 0.000 1.166 68 T CB -1.007 67.777 68.868 -0.141 0.000 0.863 68 T HN 0.325 nan 8.240 nan 0.000 0.415 69 A N 0.761 123.483 122.820 -0.162 0.000 2.024 69 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 69 A C 2.016 179.508 177.584 -0.153 0.000 1.164 69 A CA 1.473 53.449 52.037 -0.102 0.000 0.643 69 A CB -1.049 17.949 19.000 -0.003 0.000 0.806 69 A HN 0.486 nan 8.150 nan 0.000 0.451 70 F N 0.399 120.128 119.950 -0.369 0.000 2.171 70 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 70 F C 1.826 177.252 175.800 -0.624 0.000 1.090 70 F CA 1.631 59.350 58.000 -0.470 0.000 1.293 70 F CB -0.160 38.539 39.000 -0.501 0.000 1.013 70 F HN 0.160 nan 8.300 nan 0.000 0.486 71 L N -1.255 119.575 121.223 -0.655 0.000 2.131 71 L HA -0.139 4.200 4.340 -0.001 0.000 0.206 71 L C 2.277 178.965 176.870 -0.305 0.000 1.087 71 L CA 1.398 55.906 54.840 -0.554 0.000 0.767 71 L CB -1.164 40.574 42.059 -0.534 0.000 0.917 71 L HN 0.011 nan 8.230 nan 0.000 0.441 72 T N 0.586 114.989 114.554 -0.252 0.000 2.746 72 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 72 T C 1.822 176.470 174.700 -0.086 0.000 1.039 72 T CA 1.228 63.247 62.100 -0.134 0.000 1.142 72 T CB -0.237 68.568 68.868 -0.106 0.000 0.866 72 T HN 0.116 nan 8.240 nan 0.000 0.444 73 L N 0.309 121.461 121.223 -0.119 0.000 2.353 73 L HA 0.096 4.435 4.340 -0.001 0.000 0.220 73 L C 0.664 177.641 176.870 0.178 0.000 1.133 73 L CA 1.462 56.296 54.840 -0.011 0.000 0.798 73 L CB -0.606 41.418 42.059 -0.058 0.000 0.922 73 L HN 0.129 nan 8.230 nan 0.000 0.445 74 F N -0.405 119.371 119.950 -0.290 0.000 2.798 74 F HA 0.384 4.911 4.527 0.000 0.000 0.291 74 F C 1.894 177.599 175.800 -0.159 0.000 1.174 74 F CA -0.403 57.450 58.000 -0.246 0.000 1.392 74 F CB -0.904 37.902 39.000 -0.324 0.000 0.966 74 F HN 0.032 nan 8.300 nan 0.000 0.509 75 G N 0.760 109.573 108.800 0.021 0.000 2.404 75 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.215 75 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.215 75 G C 1.545 176.424 174.900 -0.034 0.000 1.174 75 G CA 0.784 45.875 45.100 -0.015 0.000 0.780 75 G HN 0.508 nan 8.290 nan 0.000 0.537 76 E N 0.416 120.585 120.200 -0.052 0.000 2.209 76 E HA -0.164 4.185 4.350 -0.001 0.000 0.196 76 E C 2.167 178.715 176.600 -0.087 0.000 0.993 76 E CA 1.295 57.654 56.400 -0.068 0.000 0.819 76 E CB -0.208 29.444 29.700 -0.080 0.000 0.745 76 E HN 0.454 nan 8.360 nan 0.000 0.477 77 K N 0.631 120.960 120.400 -0.118 0.000 2.217 77 K HA -0.064 4.256 4.320 -0.001 0.000 0.202 77 K C 1.846 178.407 176.600 -0.066 0.000 1.051 77 K CA 1.001 57.208 56.287 -0.133 0.000 0.952 77 K CB 0.267 32.630 32.500 -0.229 0.000 0.736 77 K HN 0.083 nan 8.250 nan 0.000 0.453 78 V N -0.271 119.620 119.914 -0.038 0.000 2.500 78 V HA -0.135 3.984 4.120 -0.001 0.000 0.243 78 V C 1.849 177.931 176.094 -0.020 0.000 1.039 78 V CA 1.320 63.609 62.300 -0.018 0.000 1.053 78 V CB -0.250 31.568 31.823 -0.009 0.000 0.695 78 V HN 0.223 nan 8.190 nan 0.000 0.463 79 S N 1.231 116.915 115.700 -0.026 0.000 2.461 79 S HA -0.319 4.150 4.470 -0.001 0.000 0.266 79 S C 1.780 176.369 174.600 -0.020 0.000 1.138 79 S CA 2.267 60.452 58.200 -0.024 0.000 1.146 79 S CB -0.683 62.498 63.200 -0.031 0.000 1.042 79 S HN 0.774 nan 8.310 nan 0.000 0.448 80 G N -1.003 107.784 108.800 -0.021 0.000 2.727 80 G HA2 0.158 4.118 3.960 -0.001 0.000 0.207 80 G HA3 0.158 4.118 3.960 -0.001 0.000 0.207 80 G C 0.189 175.085 174.900 -0.007 0.000 1.060 80 G CA -0.053 45.039 45.100 -0.014 0.000 0.814 80 G HN 0.402 nan 8.290 nan 0.000 0.576 81 T N 3.134 117.682 114.554 -0.010 0.000 2.741 81 T HA 0.053 4.403 4.350 -0.001 0.000 0.237 81 T C -0.319 174.385 174.700 0.006 0.000 1.065 81 T CA 0.529 62.627 62.100 -0.002 0.000 1.560 81 T CB -0.254 68.611 68.868 -0.005 0.000 1.071 81 T HN 0.156 nan 8.240 nan 0.000 0.542 82 D N 4.455 124.861 120.400 0.011 0.000 2.341 82 D HA 0.168 4.808 4.640 -0.001 0.000 0.245 82 D C -1.476 174.835 176.300 0.019 0.000 1.106 82 D CA -1.347 52.661 54.000 0.013 0.000 0.905 82 D CB 0.987 41.796 40.800 0.014 0.000 1.202 82 D HN 0.271 nan 8.370 nan 0.000 0.426 83 P HA -0.120 nan 4.420 nan 0.000 0.271 83 P C 0.755 178.069 177.300 0.024 0.000 1.212 83 P CA 0.135 63.248 63.100 0.021 0.000 0.788 83 P CB 0.947 32.659 31.700 0.021 0.000 0.865 84 E N 1.197 121.411 120.200 0.023 0.000 1.986 84 E HA -0.307 4.043 4.350 -0.001 0.000 0.229 84 E C 1.281 177.896 176.600 0.025 0.000 0.997 84 E CA 1.788 58.201 56.400 0.021 0.000 0.894 84 E CB -1.188 28.524 29.700 0.021 0.000 0.813 84 E HN 0.444 nan 8.360 nan 0.000 0.549 85 D N 1.404 121.821 120.400 0.028 0.000 2.133 85 D HA -0.236 4.403 4.640 -0.001 0.000 0.195 85 D C 2.122 178.445 176.300 0.039 0.000 0.997 85 D CA 1.591 55.612 54.000 0.035 0.000 0.840 85 D CB -0.603 40.219 40.800 0.036 0.000 0.947 85 D HN 0.429 nan 8.370 nan 0.000 0.452 86 A N 1.448 124.289 122.820 0.035 0.000 1.944 86 A HA -0.262 4.057 4.320 -0.001 0.000 0.222 86 A C 2.413 180.028 177.584 0.050 0.000 1.237 86 A CA 1.633 53.691 52.037 0.035 0.000 0.668 86 A CB -1.106 17.910 19.000 0.028 0.000 0.830 86 A HN 0.266 nan 8.150 nan 0.000 0.471 87 L N -1.370 119.895 121.223 0.069 0.000 2.027 87 L HA -0.210 4.130 4.340 -0.001 0.000 0.206 87 L C 2.957 179.926 176.870 0.165 0.000 1.074 87 L CA 1.532 56.459 54.840 0.144 0.000 0.745 87 L CB -0.462 41.684 42.059 0.146 0.000 0.898 87 L HN 0.437 nan 8.230 nan 0.000 0.433 88 R N -0.126 120.404 120.500 0.049 0.000 2.103 88 R HA -0.268 4.071 4.340 -0.001 0.000 0.234 88 R C 2.005 178.267 176.300 -0.065 0.000 1.132 88 R CA 2.206 58.299 56.100 -0.012 0.000 0.925 88 R CB -1.181 29.164 30.300 0.076 0.000 0.842 88 R HN 0.507 nan 8.270 nan 0.000 0.430 89 N N 0.316 119.027 118.700 0.019 0.000 2.061 89 N HA -0.211 4.529 4.740 -0.001 0.000 0.193 89 N C 1.902 177.415 175.510 0.005 0.000 1.030 89 N CA 1.279 54.340 53.050 0.019 0.000 0.856 89 N CB -0.081 38.426 38.487 0.034 0.000 1.023 89 N HN 0.283 nan 8.380 nan 0.000 0.424 90 A N 0.087 122.926 122.820 0.032 0.000 1.958 90 A HA -0.193 4.127 4.320 -0.001 0.000 0.221 90 A C 1.806 179.390 177.584 -0.000 0.000 1.178 90 A CA 1.467 53.518 52.037 0.023 0.000 0.642 90 A CB -0.921 18.074 19.000 -0.008 0.000 0.816 90 A HN 0.438 nan 8.150 nan 0.000 0.453 91 F N 0.231 120.011 119.950 -0.283 0.000 2.219 91 F HA -0.038 4.489 4.527 -0.001 0.000 0.294 91 F C 2.724 178.338 175.800 -0.309 0.000 1.086 91 F CA 1.117 58.888 58.000 -0.381 0.000 1.330 91 F CB -0.643 37.817 39.000 -0.901 0.000 1.047 91 F HN 0.139 nan 8.300 nan 0.000 0.495 92 S N 0.888 116.400 115.700 -0.314 0.000 2.393 92 S HA -0.354 4.116 4.470 -0.001 0.000 0.235 92 S C 2.044 176.715 174.600 0.118 0.000 1.061 92 S CA 2.080 60.302 58.200 0.038 0.000 1.129 92 S CB -0.805 62.446 63.200 0.086 0.000 1.011 92 S HN 0.356 nan 8.310 nan 0.000 0.436 93 M N -0.234 119.374 119.600 0.014 0.000 2.324 93 M HA -0.173 4.307 4.480 -0.001 0.000 0.255 93 M C 0.655 176.655 176.300 -0.500 0.000 1.088 93 M CA 1.592 56.748 55.300 -0.241 0.000 1.048 93 M CB -0.779 31.602 32.600 -0.366 0.000 1.383 93 M HN 0.270 nan 8.290 nan 0.000 0.418 94 F N -0.808 119.182 119.950 0.066 0.000 2.668 94 F HA 0.233 4.760 4.527 -0.000 0.000 0.301 94 F C 0.106 176.085 175.800 0.298 0.000 1.106 94 F CA -0.850 57.235 58.000 0.141 0.000 1.289 94 F CB 0.163 39.121 39.000 -0.070 0.000 1.006 94 F HN -0.051 nan 8.300 nan 0.000 0.535 95 D N 0.120 120.740 120.400 0.366 0.000 2.420 95 D HA 0.224 4.864 4.640 -0.001 0.000 0.255 95 D C 0.473 176.918 176.300 0.241 0.000 1.185 95 D CA -0.049 54.184 54.000 0.388 0.000 0.904 95 D CB 0.851 41.991 40.800 0.566 0.000 1.102 95 D HN 0.151 nan 8.370 nan 0.000 0.534 96 E N 1.446 121.751 120.200 0.176 0.000 2.442 96 E HA 0.029 4.379 4.350 -0.001 0.000 0.195 96 E C -0.008 176.640 176.600 0.080 0.000 1.030 96 E CA 0.261 56.721 56.400 0.099 0.000 0.869 96 E CB 0.407 30.146 29.700 0.065 0.000 0.857 96 E HN 0.405 nan 8.360 nan 0.000 0.505 97 D N 0.372 120.828 120.400 0.092 0.000 2.233 97 D HA 0.107 4.747 4.640 -0.001 0.000 0.240 97 D C -0.070 176.246 176.300 0.028 0.000 1.074 97 D CA -0.448 53.580 54.000 0.047 0.000 0.838 97 D CB 1.215 42.037 40.800 0.036 0.000 1.124 97 D HN 0.078 nan 8.370 nan 0.000 0.475 98 G N 4.449 113.249 108.800 -0.000 0.000 2.148 98 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.275 98 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.275 98 G C 0.532 175.353 174.900 -0.132 0.000 0.979 98 G CA 0.481 45.563 45.100 -0.030 0.000 1.154 98 G HN 0.663 nan 8.290 nan 0.000 0.377 99 Q N 0.461 120.154 119.800 -0.179 0.000 2.344 99 Q HA -0.279 4.061 4.340 -0.001 0.000 0.294 99 Q C 1.477 176.962 176.000 -0.858 0.000 1.348 99 Q CA 1.531 56.951 55.803 -0.638 0.000 0.302 99 Q CB -0.805 27.573 28.738 -0.599 0.000 3.394 99 Q HN 1.896 nan 8.270 nan 0.000 0.499 100 G N -1.036 106.718 108.800 -1.743 0.000 2.232 100 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.226 100 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.226 100 G C 0.140 174.666 174.900 -0.625 0.000 0.996 100 G CA 0.317 44.878 45.100 -0.898 0.000 0.626 100 G HN 0.833 nan 8.290 nan 0.000 0.509 101 F N -0.954 118.978 119.950 -0.030 0.000 2.182 101 F HA -0.258 4.269 4.527 -0.001 0.000 0.318 101 F C 1.277 177.224 175.800 0.245 0.000 0.129 101 F CA 0.523 58.588 58.000 0.107 0.000 0.911 101 F CB -1.354 37.670 39.000 0.040 0.000 4.131 101 F HN 0.260 nan 8.300 nan 0.000 0.140 102 I N 3.105 124.062 120.570 0.644 0.000 2.618 102 I HA 0.156 4.326 4.170 -0.001 0.000 0.284 102 I C -2.262 174.149 176.117 0.490 0.000 1.146 102 I CA -1.248 60.393 61.300 0.568 0.000 1.425 102 I CB 0.059 38.431 38.000 0.620 0.000 1.383 102 I HN 0.041 nan 8.210 nan 0.000 0.562 103 P HA 0.010 nan 4.420 nan 0.000 0.269 103 P C 0.678 178.177 177.300 0.332 0.000 1.252 103 P CA 0.012 63.297 63.100 0.308 0.000 0.780 103 P CB 0.668 32.495 31.700 0.211 0.000 0.829 104 E N 4.046 124.445 120.200 0.332 0.000 2.240 104 E HA -0.423 3.927 4.350 -0.001 0.000 0.236 104 E C 0.807 177.585 176.600 0.297 0.000 1.085 104 E CA 2.286 58.898 56.400 0.354 0.000 0.979 104 E CB -0.244 29.649 29.700 0.320 0.000 0.845 104 E HN 0.456 nan 8.360 nan 0.000 0.483 105 D N -0.268 120.259 120.400 0.211 0.000 2.230 105 D HA -0.278 4.362 4.640 -0.001 0.000 0.189 105 D C 1.831 178.271 176.300 0.234 0.000 1.006 105 D CA 1.909 56.010 54.000 0.170 0.000 0.853 105 D CB -1.088 39.784 40.800 0.121 0.000 0.959 105 D HN 0.469 nan 8.370 nan 0.000 0.449 106 Y N 0.851 121.206 120.300 0.091 0.000 2.002 106 Y HA -0.336 4.213 4.550 -0.002 0.000 0.268 106 Y C 2.839 178.751 175.900 0.020 0.000 1.177 106 Y CA 0.937 59.080 58.100 0.073 0.000 1.111 106 Y CB -0.408 38.122 38.460 0.117 0.000 0.952 106 Y HN -0.069 nan 8.280 nan 0.000 0.491 107 L N 0.949 122.219 121.223 0.079 0.000 2.089 107 L HA -0.308 4.032 4.340 -0.001 0.000 0.213 107 L C 2.455 179.245 176.870 -0.133 0.000 1.079 107 L CA 2.161 56.893 54.840 -0.180 0.000 0.758 107 L CB -0.595 41.288 42.059 -0.294 0.000 0.891 107 L HN 0.220 nan 8.230 nan 0.000 0.433 108 K N -0.311 120.142 120.400 0.089 0.000 1.968 108 K HA -0.281 4.038 4.320 -0.001 0.000 0.222 108 K C 1.839 178.452 176.600 0.022 0.000 1.043 108 K CA 2.147 58.518 56.287 0.141 0.000 0.991 108 K CB -0.606 32.020 32.500 0.210 0.000 0.744 108 K HN 0.224 nan 8.250 nan 0.000 0.445 109 D N -0.013 120.422 120.400 0.059 0.000 2.362 109 D HA -0.171 4.469 4.640 -0.001 0.000 0.215 109 D C 1.540 177.821 176.300 -0.031 0.000 0.978 109 D CA 0.588 54.612 54.000 0.041 0.000 0.921 109 D CB 0.101 40.961 40.800 0.100 0.000 0.895 109 D HN 0.216 nan 8.370 nan 0.000 0.494 110 L N -0.818 120.327 121.223 -0.129 0.000 2.408 110 L HA 0.261 4.600 4.340 -0.001 0.000 0.215 110 L C 1.542 178.171 176.870 -0.402 0.000 1.081 110 L CA 0.757 55.416 54.840 -0.303 0.000 0.840 110 L CB 0.214 41.954 42.059 -0.531 0.000 1.002 110 L HN 0.111 nan 8.230 nan 0.000 0.468 111 L N -1.560 119.416 121.223 -0.411 0.000 2.362 111 L HA 0.101 4.441 4.340 -0.001 0.000 0.204 111 L C 2.205 178.862 176.870 -0.356 0.000 1.060 111 L CA 0.569 55.021 54.840 -0.647 0.000 0.827 111 L CB -0.108 41.400 42.059 -0.918 0.000 1.027 111 L HN 0.232 nan 8.230 nan 0.000 0.474 112 E N 1.758 121.875 120.200 -0.139 0.000 2.072 112 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 112 E C 0.580 177.178 176.600 -0.003 0.000 0.985 112 E CA 1.760 58.163 56.400 0.005 0.000 0.801 112 E CB 0.229 29.965 29.700 0.060 0.000 0.750 112 E HN 0.579 nan 8.360 nan 0.000 0.452 113 N N -0.763 117.919 118.700 -0.030 0.000 2.305 113 N HA 0.238 4.978 4.740 -0.001 0.000 0.248 113 N C -0.836 174.654 175.510 -0.032 0.000 1.290 113 N CA -0.056 52.985 53.050 -0.015 0.000 0.873 113 N CB 0.850 39.341 38.487 0.006 0.000 1.261 113 N HN 0.001 nan 8.380 nan 0.000 0.504 114 M N 0.403 119.957 119.600 -0.077 0.000 2.393 114 M HA 0.563 5.043 4.480 -0.001 0.000 0.299 114 M C 0.402 176.633 176.300 -0.115 0.000 1.103 114 M CA -0.459 54.792 55.300 -0.083 0.000 0.910 114 M CB 2.346 34.888 32.600 -0.096 0.000 1.659 114 M HN 0.311 nan 8.290 nan 0.000 0.445 115 G N 2.036 110.789 108.800 -0.078 0.000 2.601 115 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.252 115 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.252 115 G C -0.524 174.340 174.900 -0.060 0.000 1.294 115 G CA -0.520 44.532 45.100 -0.082 0.000 0.912 115 G HN 0.759 nan 8.290 nan 0.000 0.574 116 D N 2.691 123.061 120.400 -0.051 0.000 2.750 116 D HA 0.050 4.690 4.640 -0.001 0.000 0.225 116 D C 1.237 177.570 176.300 0.055 0.000 1.067 116 D CA 0.283 54.284 54.000 0.002 0.000 1.223 116 D CB -1.061 39.749 40.800 0.016 0.000 1.143 116 D HN 0.396 nan 8.370 nan 0.000 0.460 117 N N 0.766 119.486 118.700 0.034 0.000 1.914 117 N HA -0.229 4.510 4.740 -0.001 0.000 0.307 117 N C 0.039 175.707 175.510 0.262 0.000 1.207 117 N CA 0.840 53.939 53.050 0.081 0.000 0.818 117 N CB 0.220 38.738 38.487 0.052 0.000 1.034 117 N HN 0.153 nan 8.380 nan 0.000 0.488 118 F N 0.251 120.169 119.950 -0.054 0.000 2.432 118 F HA 0.275 4.800 4.527 -0.002 0.000 0.329 118 F C 0.877 176.663 175.800 -0.025 0.000 1.076 118 F CA -1.134 56.837 58.000 -0.050 0.000 1.018 118 F CB 1.032 39.992 39.000 -0.066 0.000 1.201 118 F HN 0.194 nan 8.300 nan 0.000 0.489 119 S N 2.196 117.934 115.700 0.063 0.000 2.610 119 S HA 0.216 4.686 4.470 -0.001 0.000 0.273 119 S C 1.065 175.706 174.600 0.069 0.000 1.274 119 S CA -0.825 57.397 58.200 0.037 0.000 1.023 119 S CB 1.127 64.312 63.200 -0.024 0.000 0.962 119 S HN 0.507 nan 8.310 nan 0.000 0.523 120 K N 1.136 121.576 120.400 0.066 0.000 2.360 120 K HA -0.137 4.182 4.320 -0.001 0.000 0.201 120 K C 1.307 177.953 176.600 0.076 0.000 1.046 120 K CA 1.164 57.501 56.287 0.084 0.000 0.945 120 K CB -0.053 32.483 32.500 0.059 0.000 0.750 120 K HN 0.639 nan 8.250 nan 0.000 0.464 121 E N 0.749 120.971 120.200 0.037 0.000 2.102 121 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 121 E C 1.657 178.252 176.600 -0.008 0.000 0.971 121 E CA 0.460 56.870 56.400 0.016 0.000 0.821 121 E CB 0.102 29.796 29.700 -0.009 0.000 0.777 121 E HN 0.317 nan 8.360 nan 0.000 0.460 122 E N 1.043 121.206 120.200 -0.063 0.000 2.153 122 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 122 E C 2.121 178.682 176.600 -0.066 0.000 0.988 122 E CA 0.704 56.985 56.400 -0.198 0.000 0.811 122 E CB -0.073 29.342 29.700 -0.475 0.000 0.746 122 E HN 0.290 nan 8.360 nan 0.000 0.466 123 I N 1.301 121.937 120.570 0.110 0.000 2.090 123 I HA -0.311 3.858 4.170 -0.001 0.000 0.236 123 I C 2.624 178.897 176.117 0.259 0.000 1.064 123 I CA 1.361 62.805 61.300 0.240 0.000 1.324 123 I CB -0.318 37.884 38.000 0.338 0.000 1.044 123 I HN 0.014 nan 8.210 nan 0.000 0.399 124 K N 1.622 122.194 120.400 0.286 0.000 2.034 124 K HA -0.256 4.064 4.320 -0.001 0.000 0.214 124 K C 1.858 178.566 176.600 0.180 0.000 1.051 124 K CA 2.190 58.657 56.287 0.300 0.000 0.931 124 K CB -0.300 32.299 32.500 0.164 0.000 0.715 124 K HN 0.218 nan 8.250 nan 0.000 0.446 125 N N 0.267 119.011 118.700 0.073 0.000 2.182 125 N HA -0.187 4.553 4.740 -0.001 0.000 0.192 125 N C 1.727 177.238 175.510 0.002 0.000 1.007 125 N CA 1.755 54.816 53.050 0.020 0.000 0.873 125 N CB -0.402 38.062 38.487 -0.038 0.000 0.998 125 N HN 0.141 nan 8.380 nan 0.000 0.436 126 V N -0.682 119.202 119.914 -0.050 0.000 2.407 126 V HA -0.129 3.991 4.120 -0.001 0.000 0.245 126 V C 1.749 177.723 176.094 -0.200 0.000 1.041 126 V CA 1.068 63.263 62.300 -0.176 0.000 1.040 126 V CB -0.621 30.994 31.823 -0.346 0.000 0.671 126 V HN 0.332 nan 8.190 nan 0.000 0.455 127 W N 0.434 121.767 121.300 0.054 0.000 2.519 127 W HA -0.011 4.650 4.660 0.001 0.000 0.266 127 W C 2.367 178.925 176.519 0.065 0.000 1.253 127 W CA 0.596 57.976 57.345 0.058 0.000 1.274 127 W CB -0.242 29.242 29.460 0.040 0.000 1.114 127 W HN 0.120 nan 8.180 nan 0.000 0.596 128 K N 0.674 121.211 120.400 0.227 0.000 1.991 128 K HA -0.221 4.099 4.320 -0.001 0.000 0.212 128 K C 1.895 178.574 176.600 0.131 0.000 1.049 128 K CA 1.990 58.370 56.287 0.156 0.000 0.932 128 K CB -0.682 31.879 32.500 0.102 0.000 0.717 128 K HN 0.220 nan 8.250 nan 0.000 0.441 129 D N 0.877 121.337 120.400 0.100 0.000 2.103 129 D HA -0.089 4.551 4.640 -0.001 0.000 0.199 129 D C 0.414 176.783 176.300 0.115 0.000 0.978 129 D CA 0.661 54.712 54.000 0.085 0.000 0.829 129 D CB -0.563 40.270 40.800 0.056 0.000 0.981 129 D HN 0.080 nan 8.370 nan 0.000 0.464 130 A N 2.395 125.300 122.820 0.141 0.000 2.354 130 A HA -0.091 4.229 4.320 -0.001 0.000 0.290 130 A C -2.035 175.680 177.584 0.219 0.000 1.037 130 A CA 0.336 52.511 52.037 0.230 0.000 1.257 130 A CB -0.655 18.505 19.000 0.266 0.000 0.757 130 A HN 0.391 nan 8.150 nan 0.000 0.335 131 P HA 0.471 nan 4.420 nan 0.000 0.274 131 P C -0.566 176.804 177.300 0.116 0.000 1.504 131 P CA 0.093 63.218 63.100 0.042 0.000 1.011 131 P CB 0.240 31.854 31.700 -0.144 0.000 1.366 132 L N 2.385 123.717 121.223 0.182 0.000 2.216 132 L HA 0.772 5.111 4.340 -0.001 0.000 0.260 132 L C 0.181 177.142 176.870 0.153 0.000 1.036 132 L CA -1.092 53.888 54.840 0.233 0.000 0.914 132 L CB 1.274 43.521 42.059 0.315 0.000 1.501 132 L HN 0.207 nan 8.230 nan 0.000 0.485 133 K N -0.174 120.320 120.400 0.157 0.000 4.586 133 K HA -0.044 4.276 4.320 -0.001 0.000 0.588 133 K C -0.848 175.814 176.600 0.104 0.000 1.138 133 K CA -0.370 55.980 56.287 0.105 0.000 0.957 133 K CB 0.091 32.635 32.500 0.074 0.000 1.322 133 K HN 0.723 nan 8.250 nan 0.000 0.567 134 N N 2.278 121.022 118.700 0.074 0.000 2.696 134 N HA -0.205 4.534 4.740 -0.001 0.000 0.249 134 N C -0.815 174.748 175.510 0.088 0.000 1.090 134 N CA 1.270 54.359 53.050 0.065 0.000 0.716 134 N CB -0.495 38.025 38.487 0.055 0.000 1.020 134 N HN 0.595 nan 8.380 nan 0.000 0.548 135 K N -1.765 118.695 120.400 0.101 0.000 3.003 135 K HA -0.287 4.033 4.320 -0.001 0.000 0.257 135 K C -0.082 176.624 176.600 0.176 0.000 0.958 135 K CA 1.294 57.653 56.287 0.119 0.000 0.707 135 K CB -1.519 31.022 32.500 0.068 0.000 1.279 135 K HN 0.723 nan 8.250 nan 0.000 0.479 136 Q N -0.854 119.075 119.800 0.215 0.000 2.458 136 Q HA 0.634 4.974 4.340 -0.001 0.000 0.282 136 Q C -1.107 175.129 176.000 0.393 0.000 1.106 136 Q CA -0.987 54.977 55.803 0.270 0.000 0.814 136 Q CB 1.367 30.219 28.738 0.190 0.000 1.425 136 Q HN 0.100 nan 8.270 nan 0.000 0.437 137 F N 1.081 121.180 119.950 0.248 0.000 2.457 137 F HA 0.508 5.036 4.527 0.001 0.000 0.330 137 F C -0.642 175.348 175.800 0.316 0.000 1.069 137 F CA -0.891 57.262 58.000 0.255 0.000 1.009 137 F CB 1.494 40.641 39.000 0.246 0.000 1.276 137 F HN 0.470 nan 8.300 nan 0.000 0.492 138 N N 2.608 120.915 118.700 -0.656 0.000 2.540 138 N HA 0.070 4.810 4.740 -0.001 0.000 0.275 138 N C -0.108 174.744 175.510 -1.097 0.000 1.053 138 N CA -0.247 52.596 53.050 -0.345 0.000 0.876 138 N CB 0.951 39.339 38.487 -0.165 0.000 1.284 138 N HN 0.695 nan 8.380 nan 0.000 0.518 139 Y N 3.528 123.019 120.300 -1.348 0.000 2.231 139 Y HA 0.253 4.803 4.550 -0.001 0.000 0.294 139 Y C 1.447 176.615 175.900 -1.220 0.000 1.120 139 Y CA 0.998 58.339 58.100 -1.265 0.000 1.141 139 Y CB -0.629 37.352 38.460 -0.799 0.000 1.022 139 Y HN 0.331 nan 8.280 nan 0.000 0.523 140 N N 1.077 118.975 118.700 -1.336 0.000 2.348 140 N HA -0.144 4.596 4.740 -0.001 0.000 0.185 140 N C 1.409 176.664 175.510 -0.425 0.000 1.019 140 N CA 1.331 54.006 53.050 -0.625 0.000 0.880 140 N CB -0.134 38.035 38.487 -0.531 0.000 0.965 140 N HN 0.570 nan 8.380 nan 0.000 0.437 141 K N -0.495 119.620 120.400 -0.475 0.000 2.186 141 K HA 0.081 4.401 4.320 -0.001 0.000 0.202 141 K C 1.824 178.257 176.600 -0.278 0.000 1.052 141 K CA 0.353 56.471 56.287 -0.282 0.000 0.965 141 K CB 0.071 32.437 32.500 -0.223 0.000 0.746 141 K HN 0.017 nan 8.250 nan 0.000 0.457 142 M N 0.765 120.121 119.600 -0.407 0.000 2.123 142 M HA -0.075 4.405 4.480 -0.001 0.000 0.263 142 M C 2.072 178.214 176.300 -0.263 0.000 1.069 142 M CA 1.245 56.368 55.300 -0.295 0.000 1.133 142 M CB -0.312 32.101 32.600 -0.311 0.000 1.356 142 M HN -0.108 nan 8.290 nan 0.000 0.415 143 V N 0.989 120.658 119.914 -0.408 0.000 2.324 143 V HA -0.323 3.796 4.120 -0.001 0.000 0.250 143 V C 2.086 178.088 176.094 -0.153 0.000 1.060 143 V CA 1.987 64.114 62.300 -0.288 0.000 1.042 143 V CB -0.731 30.912 31.823 -0.299 0.000 0.650 143 V HN 0.415 nan 8.190 nan 0.000 0.450 144 D N -0.085 120.220 120.400 -0.158 0.000 2.127 144 D HA -0.201 4.439 4.640 -0.001 0.000 0.190 144 D C 2.084 178.344 176.300 -0.068 0.000 1.000 144 D CA 2.002 55.944 54.000 -0.097 0.000 0.839 144 D CB -0.185 40.556 40.800 -0.099 0.000 0.955 144 D HN 0.405 nan 8.370 nan 0.000 0.446 145 I N 1.072 121.598 120.570 -0.072 0.000 2.068 145 I HA -0.333 3.837 4.170 -0.001 0.000 0.238 145 I C 2.370 178.471 176.117 -0.028 0.000 1.046 145 I CA 1.191 62.467 61.300 -0.040 0.000 1.306 145 I CB -0.493 37.489 38.000 -0.031 0.000 1.023 145 I HN -0.043 nan 8.210 nan 0.000 0.399 146 K N 1.012 121.395 120.400 -0.028 0.000 2.067 146 K HA -0.269 4.050 4.320 -0.001 0.000 0.226 146 K C 1.886 178.478 176.600 -0.012 0.000 1.046 146 K CA 2.163 58.443 56.287 -0.011 0.000 0.967 146 K CB -1.636 30.862 32.500 -0.004 0.000 0.749 146 K HN 0.584 nan 8.250 nan 0.000 0.456 147 G N -0.445 108.347 108.800 -0.014 0.000 2.499 147 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.213 147 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.213 147 G C -0.515 174.382 174.900 -0.005 0.000 1.230 147 G CA 0.628 45.724 45.100 -0.006 0.000 0.813 147 G HN 0.339 nan 8.290 nan 0.000 0.542 148 K N -2.400 117.995 120.400 -0.008 0.000 3.761 148 K HA 0.141 4.461 4.320 -0.001 0.000 0.922 148 K C -0.636 175.966 176.600 0.004 0.000 1.724 148 K CA 0.243 56.527 56.287 -0.004 0.000 1.378 148 K CB -0.954 31.547 32.500 0.002 0.000 3.328 148 K HN 0.726 nan 8.250 nan 0.000 0.156 149 A N 2.504 125.324 122.820 0.001 0.000 2.631 149 A HA 0.419 4.739 4.320 -0.001 0.000 0.258 149 A C -0.148 177.438 177.584 0.004 0.000 1.027 149 A CA 1.126 53.166 52.037 0.005 0.000 1.015 149 A CB 0.406 19.407 19.000 0.000 0.000 1.206 149 A HN 0.813 nan 8.150 nan 0.000 0.556 150 E N 0.159 120.360 120.200 0.003 0.000 8.758 150 E HA -0.121 4.228 4.350 -0.001 0.000 0.496 150 E C -1.064 175.533 176.600 -0.004 0.000 1.445 150 E CA 0.974 57.376 56.400 0.003 0.000 2.594 150 E CB -1.023 28.683 29.700 0.009 0.000 1.072 150 E HN 0.408 nan 8.360 nan 0.000 0.319 151 D N 0.000 120.399 120.400 -0.002 0.000 6.856 151 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 151 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 151 D CB 0.000 40.800 40.800 0.001 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683