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 2peb_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEDTIEIAGF HAHVYFDAAS RDVAARVREG LGARFEVQLG RWFDKPIGPH DATA SEQUENCE PKGXYQVAFL PNQFDKVVPW LXLNREGLDI LVHPETGDAV SDHAVYSLWL DATA SEQUENCE GAALALNIEF LRQLS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.585 176.600 -0.026 0.000 0.988 2 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 2 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 3 E N 1.422 121.597 120.200 -0.042 0.000 2.289 3 E HA 0.153 4.499 4.350 -0.007 0.000 0.278 3 E C -0.989 175.557 176.600 -0.089 0.000 1.032 3 E CA -0.153 56.202 56.400 -0.075 0.000 0.854 3 E CB 0.572 30.195 29.700 -0.128 0.000 1.046 3 E HN 0.182 nan 8.360 nan 0.000 0.409 4 D N 2.992 123.341 120.400 -0.085 0.000 2.295 4 D HA 0.016 4.651 4.640 -0.007 0.000 0.248 4 D C 0.835 177.069 176.300 -0.109 0.000 1.154 4 D CA 0.058 54.010 54.000 -0.079 0.000 0.857 4 D CB 1.498 42.262 40.800 -0.059 0.000 1.117 4 D HN 0.566 nan 8.370 nan 0.000 0.468 5 T N -0.474 114.017 114.554 -0.105 0.000 3.098 5 T HA -0.137 4.209 4.350 -0.007 0.000 0.266 5 T C 1.779 176.413 174.700 -0.109 0.000 1.145 5 T CA 0.057 62.083 62.100 -0.123 0.000 1.092 5 T CB -0.146 68.661 68.868 -0.101 0.000 0.908 5 T HN 0.237 nan 8.240 nan 0.000 0.526 6 I N 3.123 123.643 120.570 -0.084 0.000 2.335 6 I HA -0.151 4.015 4.170 -0.007 0.000 0.251 6 I C 2.452 178.513 176.117 -0.093 0.000 1.129 6 I CA 1.433 62.690 61.300 -0.072 0.000 1.402 6 I CB -0.466 37.503 38.000 -0.052 0.000 1.069 6 I HN 0.572 nan 8.210 nan 0.000 0.424 7 E N 0.443 120.578 120.200 -0.108 0.000 2.515 7 E HA -0.140 4.206 4.350 -0.007 0.000 0.201 7 E C 0.588 177.092 176.600 -0.159 0.000 1.071 7 E CA 0.401 56.731 56.400 -0.116 0.000 0.880 7 E CB -0.402 29.231 29.700 -0.112 0.000 0.828 7 E HN 0.498 nan 8.360 nan 0.000 0.540 8 I N 1.682 122.131 120.570 -0.202 0.000 2.291 8 I HA 0.137 4.302 4.170 -0.007 0.000 0.292 8 I C 0.939 176.882 176.117 -0.289 0.000 1.064 8 I CA -0.301 60.809 61.300 -0.316 0.000 1.269 8 I CB 1.468 39.211 38.000 -0.428 0.000 1.418 8 I HN 0.105 nan 8.210 nan 0.000 0.485 9 A N 5.108 127.763 122.820 -0.275 0.000 2.178 9 A HA 0.554 4.870 4.320 -0.007 0.000 0.211 9 A C 1.017 178.465 177.584 -0.227 0.000 1.157 9 A CA 0.743 52.663 52.037 -0.195 0.000 0.780 9 A CB 0.001 18.918 19.000 -0.139 0.000 0.828 9 A HN 0.847 nan 8.150 nan 0.000 0.476 10 G N -2.304 106.239 108.800 -0.430 0.000 2.315 10 G HA2 0.456 4.411 3.960 -0.007 0.000 0.294 10 G HA3 0.456 4.411 3.960 -0.007 0.000 0.294 10 G C -1.480 172.908 174.900 -0.854 0.000 1.300 10 G CA -0.809 44.032 45.100 -0.432 0.000 0.843 10 G HN 0.174 nan 8.290 nan 0.000 0.527 11 F N -0.420 119.228 119.950 -0.503 0.000 2.599 11 F HA 0.627 5.150 4.527 -0.007 0.000 0.311 11 F C 0.197 175.531 175.800 -0.777 0.000 1.076 11 F CA -0.694 56.890 58.000 -0.693 0.000 0.937 11 F CB 2.457 41.015 39.000 -0.737 0.000 1.282 11 F HN 0.430 nan 8.300 nan 0.000 0.460 12 H N 0.382 119.084 119.070 -0.614 0.000 2.469 12 H HA 0.748 5.300 4.556 -0.007 0.000 0.342 12 H C -0.849 174.242 175.328 -0.396 0.000 1.115 12 H CA -1.226 54.473 56.048 -0.581 0.000 1.204 12 H CB 1.900 31.235 29.762 -0.713 0.000 1.492 12 H HN 0.750 nan 8.280 nan 0.000 0.499 13 A N 3.586 126.352 122.820 -0.089 0.000 2.292 13 A HA 0.276 4.592 4.320 -0.007 0.000 0.319 13 A C -0.775 176.590 177.584 -0.365 0.000 1.206 13 A CA -0.659 51.328 52.037 -0.083 0.000 0.835 13 A CB 0.430 19.478 19.000 0.080 0.000 1.164 13 A HN 0.769 nan 8.150 nan 0.000 0.505 14 H N 2.350 121.293 119.070 -0.210 0.000 2.581 14 H HA 0.340 4.892 4.556 -0.007 0.000 0.308 14 H C -0.967 173.961 175.328 -0.666 0.000 1.040 14 H CA -0.287 55.475 56.048 -0.478 0.000 1.231 14 H CB 1.448 30.941 29.762 -0.447 0.000 1.396 14 H HN 0.339 nan 8.280 nan 0.000 0.467 15 V N 6.064 125.536 119.914 -0.736 0.000 2.318 15 V HA 0.103 4.219 4.120 -0.007 0.000 0.271 15 V C -0.264 175.459 176.094 -0.619 0.000 1.030 15 V CA -0.648 61.272 62.300 -0.635 0.000 0.844 15 V CB -0.354 30.937 31.823 -0.887 0.000 1.015 15 V HN 0.550 nan 8.190 nan 0.000 0.460 16 Y N 5.907 126.159 120.300 -0.080 0.000 2.304 16 Y HA 0.681 5.227 4.550 -0.007 0.000 0.327 16 Y C 0.137 176.061 175.900 0.040 0.000 1.209 16 Y CA -0.387 57.661 58.100 -0.087 0.000 1.299 16 Y CB 0.993 39.455 38.460 0.004 0.000 1.249 16 Y HN 0.683 nan 8.280 nan 0.000 0.519 17 F N -0.865 119.144 119.950 0.097 0.000 2.741 17 F HA 0.694 5.217 4.527 -0.006 0.000 0.313 17 F C -1.692 174.180 175.800 0.120 0.000 1.153 17 F CA -1.458 56.599 58.000 0.095 0.000 0.931 17 F CB 1.258 40.302 39.000 0.074 0.000 1.335 17 F HN 0.391 nan 8.300 nan 0.000 0.460 18 D N 0.347 120.940 120.400 0.322 0.000 2.714 18 D HA 0.609 5.244 4.640 -0.007 0.000 0.278 18 D C 0.815 177.340 176.300 0.375 0.000 1.102 18 D CA -0.312 53.838 54.000 0.250 0.000 1.108 18 D CB 0.916 41.791 40.800 0.126 0.000 1.444 18 D HN 0.810 nan 8.370 nan 0.000 0.568 19 A N 0.105 123.085 122.820 0.268 0.000 1.903 19 A HA -0.052 4.263 4.320 -0.007 0.000 0.219 19 A C 2.151 179.848 177.584 0.187 0.000 1.191 19 A CA 3.195 55.370 52.037 0.229 0.000 0.638 19 A CB -1.532 17.562 19.000 0.155 0.000 0.823 19 A HN 0.772 nan 8.150 nan 0.000 0.451 20 A N -0.247 122.666 122.820 0.155 0.000 1.933 20 A HA -0.050 4.266 4.320 -0.007 0.000 0.218 20 A C 2.271 179.937 177.584 0.136 0.000 1.175 20 A CA 2.285 54.395 52.037 0.122 0.000 0.628 20 A CB -0.652 18.406 19.000 0.096 0.000 0.814 20 A HN 1.130 nan 8.150 nan 0.000 0.444 21 S N -1.786 114.026 115.700 0.187 0.000 2.539 21 S HA 0.171 4.637 4.470 -0.007 0.000 0.221 21 S C 1.533 176.266 174.600 0.222 0.000 0.987 21 S CA 0.278 58.593 58.200 0.192 0.000 0.929 21 S CB -0.084 63.242 63.200 0.209 0.000 0.832 21 S HN 0.573 nan 8.310 nan 0.000 0.492 22 R N 1.770 122.416 120.500 0.243 0.000 2.105 22 R HA -0.127 4.209 4.340 -0.007 0.000 0.239 22 R C 0.894 177.271 176.300 0.129 0.000 1.135 22 R CA 1.996 58.204 56.100 0.181 0.000 0.967 22 R CB -0.302 30.137 30.300 0.232 0.000 0.861 22 R HN 0.361 nan 8.270 nan 0.000 0.442 23 D N -0.255 120.207 120.400 0.103 0.000 2.123 23 D HA -0.109 4.527 4.640 -0.007 0.000 0.200 23 D C 1.968 178.323 176.300 0.093 0.000 0.976 23 D CA 0.999 55.040 54.000 0.070 0.000 0.831 23 D CB -0.162 40.664 40.800 0.044 0.000 0.974 23 D HN 0.077 nan 8.370 nan 0.000 0.469 24 V N 1.767 121.745 119.914 0.106 0.000 2.332 24 V HA -0.271 3.845 4.120 -0.007 0.000 0.248 24 V C 2.593 178.781 176.094 0.157 0.000 1.055 24 V CA 1.902 64.270 62.300 0.114 0.000 1.038 24 V CB -0.844 31.043 31.823 0.107 0.000 0.651 24 V HN 0.183 nan 8.190 nan 0.000 0.450 25 A N -0.115 122.814 122.820 0.181 0.000 1.940 25 A HA -0.134 4.182 4.320 -0.007 0.000 0.219 25 A C 2.414 180.196 177.584 0.329 0.000 1.176 25 A CA 2.150 54.332 52.037 0.242 0.000 0.631 25 A CB -0.737 18.303 19.000 0.068 0.000 0.814 25 A HN 0.593 nan 8.150 nan 0.000 0.446 26 A N -0.298 122.702 122.820 0.300 0.000 1.930 26 A HA -0.133 4.183 4.320 -0.007 0.000 0.217 26 A C 2.246 179.902 177.584 0.120 0.000 1.175 26 A CA 1.424 53.592 52.037 0.219 0.000 0.627 26 A CB -0.414 18.607 19.000 0.034 0.000 0.815 26 A HN 0.555 nan 8.150 nan 0.000 0.443 27 R N -0.753 119.821 120.500 0.123 0.000 2.092 27 R HA -0.039 4.297 4.340 -0.007 0.000 0.231 27 R C 1.977 178.390 176.300 0.189 0.000 1.119 27 R CA 1.289 57.459 56.100 0.117 0.000 0.970 27 R CB -0.479 29.880 30.300 0.099 0.000 0.864 27 R HN 0.380 nan 8.270 nan 0.000 0.440 28 V N 1.127 121.187 119.914 0.244 0.000 2.407 28 V HA -0.247 3.869 4.120 -0.007 0.000 0.248 28 V C 2.487 178.781 176.094 0.332 0.000 1.055 28 V CA 1.714 64.235 62.300 0.369 0.000 1.049 28 V CB -0.554 31.470 31.823 0.336 0.000 0.662 28 V HN 0.311 nan 8.190 nan 0.000 0.455 29 R N 0.050 120.678 120.500 0.214 0.000 2.073 29 R HA -0.211 4.125 4.340 -0.007 0.000 0.234 29 R C 2.448 178.738 176.300 -0.017 0.000 1.134 29 R CA 1.909 58.014 56.100 0.008 0.000 0.952 29 R CB -0.324 29.811 30.300 -0.274 0.000 0.850 29 R HN 0.523 nan 8.270 nan 0.000 0.433 30 E N -0.134 120.069 120.200 0.004 0.000 2.072 30 E HA -0.127 4.219 4.350 -0.007 0.000 0.191 30 E C 1.791 178.354 176.600 -0.062 0.000 0.985 30 E CA 1.497 57.877 56.400 -0.033 0.000 0.801 30 E CB -0.306 29.385 29.700 -0.015 0.000 0.750 30 E HN 0.532 nan 8.360 nan 0.000 0.452 31 G N 1.571 110.375 108.800 0.007 0.000 2.440 31 G HA2 -0.231 3.724 3.960 -0.007 0.000 0.218 31 G HA3 -0.231 3.724 3.960 -0.007 0.000 0.218 31 G C 1.825 176.401 174.900 -0.539 0.000 1.154 31 G CA 0.851 45.868 45.100 -0.138 0.000 0.767 31 G HN 0.246 nan 8.290 nan 0.000 0.552 32 L N 0.611 121.632 121.223 -0.336 0.000 1.994 32 L HA 0.026 4.362 4.340 -0.007 0.000 0.208 32 L C 3.155 179.900 176.870 -0.209 0.000 1.071 32 L CA 1.147 55.845 54.840 -0.237 0.000 0.745 32 L CB -0.676 41.389 42.059 0.010 0.000 0.892 32 L HN 0.321 nan 8.230 nan 0.000 0.431 33 G N -0.915 107.795 108.800 -0.151 0.000 2.509 33 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.218 33 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.218 33 G C 1.638 176.429 174.900 -0.182 0.000 1.124 33 G CA 0.737 45.760 45.100 -0.128 0.000 0.776 33 G HN 0.468 nan 8.290 nan 0.000 0.547 34 A N 0.269 122.937 122.820 -0.255 0.000 1.975 34 A HA 0.246 4.561 4.320 -0.007 0.000 0.215 34 A C 2.396 179.742 177.584 -0.396 0.000 1.170 34 A CA 0.951 52.826 52.037 -0.270 0.000 0.656 34 A CB -0.030 18.826 19.000 -0.241 0.000 0.821 34 A HN 0.326 nan 8.150 nan 0.000 0.449 35 R N -2.529 117.570 120.500 -0.669 0.000 2.221 35 R HA 0.317 4.653 4.340 -0.007 0.000 0.195 35 R C -0.685 174.998 176.300 -1.029 0.000 0.956 35 R CA 0.137 55.602 56.100 -1.058 0.000 1.064 35 R CB 0.318 29.484 30.300 -1.889 0.000 1.049 35 R HN 0.434 nan 8.270 nan 0.000 0.534 36 F N 0.747 120.540 119.950 -0.262 0.000 2.618 36 F HA 0.327 4.852 4.527 -0.004 0.000 0.332 36 F C -0.063 175.656 175.800 -0.135 0.000 1.061 36 F CA -1.431 56.438 58.000 -0.217 0.000 0.974 36 F CB 0.943 39.762 39.000 -0.302 0.000 1.310 36 F HN -0.279 nan 8.300 nan 0.000 0.491 37 E N 1.857 122.133 120.200 0.127 0.000 1.893 37 E HA 0.448 4.793 4.350 -0.007 0.000 0.269 37 E C -0.932 175.745 176.600 0.128 0.000 1.129 37 E CA -0.372 56.083 56.400 0.090 0.000 0.904 37 E CB 0.728 30.480 29.700 0.088 0.000 1.077 37 E HN 0.447 nan 8.360 nan 0.000 0.407 38 V N 0.142 120.122 119.914 0.109 0.000 3.078 38 V HA 0.460 4.575 4.120 -0.007 0.000 0.311 38 V C -0.807 175.348 176.094 0.101 0.000 1.138 38 V CA -1.165 61.225 62.300 0.150 0.000 1.007 38 V CB 2.078 33.984 31.823 0.139 0.000 1.045 38 V HN 0.514 nan 8.190 nan 0.000 0.432 39 Q N 1.867 121.733 119.800 0.110 0.000 2.341 39 Q HA 0.643 4.978 4.340 -0.007 0.000 0.268 39 Q C -1.646 174.382 176.000 0.045 0.000 1.013 39 Q CA -0.677 55.164 55.803 0.064 0.000 0.798 39 Q CB 1.791 30.566 28.738 0.062 0.000 1.253 39 Q HN 0.878 nan 8.270 nan 0.000 0.457 40 L N 3.635 124.874 121.223 0.026 0.000 2.265 40 L HA 0.542 4.878 4.340 -0.007 0.000 0.288 40 L C 0.768 177.647 176.870 0.015 0.000 1.058 40 L CA -0.591 54.258 54.840 0.015 0.000 0.809 40 L CB 1.149 43.197 42.059 -0.020 0.000 1.179 40 L HN 0.749 nan 8.230 nan 0.000 0.429 41 G N 1.781 110.597 108.800 0.027 0.000 2.525 41 G HA2 0.331 4.287 3.960 -0.007 0.000 0.287 41 G HA3 0.331 4.287 3.960 -0.007 0.000 0.287 41 G C -0.373 174.561 174.900 0.055 0.000 1.350 41 G CA -0.494 44.635 45.100 0.048 0.000 1.039 41 G HN 0.408 nan 8.290 nan 0.000 0.513 42 R N -1.107 119.408 120.500 0.025 0.000 2.679 42 R HA 0.149 4.485 4.340 -0.007 0.000 0.269 42 R C -0.438 175.803 176.300 -0.099 0.000 1.076 42 R CA -0.654 55.383 56.100 -0.106 0.000 1.160 42 R CB 0.595 30.706 30.300 -0.316 0.000 1.054 42 R HN 0.581 nan 8.270 nan 0.000 0.507 43 W N 4.082 125.228 121.300 -0.257 0.000 2.335 43 W HA 0.388 5.043 4.660 -0.008 0.000 0.306 43 W C -1.529 174.854 176.519 -0.227 0.000 1.216 43 W CA -1.211 56.102 57.345 -0.054 0.000 1.237 43 W CB 0.381 29.817 29.460 -0.038 0.000 1.243 43 W HN 0.586 nan 8.180 nan 0.000 0.493 44 F N 5.648 125.741 119.950 0.238 0.000 2.332 44 F HA 0.135 4.658 4.527 -0.007 0.000 0.368 44 F C 1.378 177.316 175.800 0.230 0.000 1.110 44 F CA -0.531 57.592 58.000 0.206 0.000 1.087 44 F CB 0.891 39.929 39.000 0.063 0.000 1.235 44 F HN 0.243 nan 8.300 nan 0.000 0.470 45 D N 1.208 121.913 120.400 0.509 0.000 2.269 45 D HA -0.053 4.583 4.640 -0.007 0.000 0.208 45 D C 0.584 177.001 176.300 0.196 0.000 0.963 45 D CA 0.918 55.191 54.000 0.455 0.000 0.864 45 D CB 0.382 41.455 40.800 0.455 0.000 0.936 45 D HN 0.161 nan 8.370 nan 0.000 0.505 46 K N 0.363 120.876 120.400 0.189 0.000 2.281 46 K HA 0.466 4.782 4.320 -0.007 0.000 0.242 46 K C -2.600 174.035 176.600 0.057 0.000 0.971 46 K CA -1.743 54.605 56.287 0.102 0.000 0.834 46 K CB 1.671 34.240 32.500 0.115 0.000 1.181 46 K HN -0.113 nan 8.250 nan 0.000 0.435 47 P HA 0.270 nan 4.420 nan 0.000 0.266 47 P C -0.832 176.426 177.300 -0.070 0.000 1.195 47 P CA -0.094 62.993 63.100 -0.021 0.000 0.768 47 P CB 0.284 31.965 31.700 -0.032 0.000 0.838 48 I N 1.405 121.889 120.570 -0.143 0.000 2.722 48 I HA 0.587 4.752 4.170 -0.007 0.000 0.295 48 I C 0.769 176.657 176.117 -0.381 0.000 1.161 48 I CA 0.236 61.369 61.300 -0.277 0.000 1.032 48 I CB 1.623 39.340 38.000 -0.472 0.000 1.244 48 I HN 0.663 nan 8.210 nan 0.000 0.421 49 G N 7.335 115.734 108.800 -0.667 0.000 2.629 49 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.313 49 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.313 49 G C -1.675 172.486 174.900 -1.232 0.000 1.217 49 G CA 0.389 44.605 45.100 -1.475 0.000 0.994 49 G HN 0.569 nan 8.290 nan 0.000 0.549 50 P HA 0.069 nan 4.420 nan 0.000 0.236 50 P C 0.221 177.215 177.300 -0.511 0.000 1.177 50 P CA 0.922 63.655 63.100 -0.611 0.000 0.773 50 P CB -0.070 31.272 31.700 -0.596 0.000 0.878 51 H N 1.721 120.672 119.070 -0.199 0.000 2.620 51 H HA 0.164 4.716 4.556 -0.007 0.000 0.313 51 H C -1.581 173.705 175.328 -0.069 0.000 1.075 51 H CA -1.669 54.358 56.048 -0.035 0.000 1.397 51 H CB 0.953 30.739 29.762 0.040 0.000 1.446 51 H HN 0.141 nan 8.280 nan 0.000 0.493 52 P HA 0.163 nan 4.420 nan 0.000 0.262 52 P C -0.172 177.105 177.300 -0.038 0.000 1.304 52 P CA 0.220 63.292 63.100 -0.048 0.000 0.859 52 P CB 1.028 32.665 31.700 -0.105 0.000 1.310 53 K N -0.978 119.439 120.400 0.028 0.000 2.568 53 K HA 0.494 4.810 4.320 -0.007 0.000 0.273 53 K C 0.342 176.925 176.600 -0.029 0.000 0.951 53 K CA -0.827 55.458 56.287 -0.003 0.000 0.854 53 K CB 2.230 34.732 32.500 0.003 0.000 1.424 53 K HN -0.145 nan 8.250 nan 0.000 0.427 57 Q N 1.962 121.791 119.800 0.049 0.000 2.245 57 Q HA 0.816 5.152 4.340 -0.007 0.000 0.256 57 Q C -1.883 174.062 176.000 -0.090 0.000 0.942 57 Q CA -1.042 54.603 55.803 -0.263 0.000 0.896 57 Q CB 2.027 30.594 28.738 -0.285 0.000 1.272 57 Q HN 0.718 nan 8.270 nan 0.000 0.442 58 V N 2.479 122.285 119.914 -0.181 0.000 2.443 58 V HA 0.700 4.816 4.120 -0.007 0.000 0.293 58 V C -0.654 175.428 176.094 -0.020 0.000 1.021 58 V CA -0.751 61.556 62.300 0.011 0.000 0.848 58 V CB 1.178 33.098 31.823 0.161 0.000 0.998 58 V HN 0.879 nan 8.190 nan 0.000 0.424 59 A N 5.469 128.300 122.820 0.019 0.000 2.324 59 A HA 1.053 5.369 4.320 -0.007 0.000 0.330 59 A C -0.861 176.873 177.584 0.250 0.000 1.165 59 A CA -0.394 51.677 52.037 0.057 0.000 0.813 59 A CB 0.938 19.974 19.000 0.061 0.000 1.197 59 A HN 1.134 nan 8.150 nan 0.000 0.484 60 F N -0.416 119.620 119.950 0.143 0.000 2.668 60 F HA 0.663 5.187 4.527 -0.006 0.000 0.309 60 F C -0.982 174.921 175.800 0.172 0.000 1.117 60 F CA -1.319 56.760 58.000 0.132 0.000 0.951 60 F CB 0.708 39.770 39.000 0.104 0.000 1.323 60 F HN 0.450 nan 8.300 nan 0.000 0.451 61 L N 2.055 123.469 121.223 0.319 0.000 2.472 61 L HA 0.269 4.604 4.340 -0.007 0.000 0.260 61 L C -1.469 175.630 176.870 0.382 0.000 1.209 61 L CA -1.543 53.434 54.840 0.228 0.000 0.817 61 L CB 0.652 42.807 42.059 0.161 0.000 1.106 61 L HN 0.491 nan 8.230 nan 0.000 0.479 62 P HA -0.165 nan 4.420 nan 0.000 0.217 62 P C 0.807 178.322 177.300 0.358 0.000 1.148 62 P CA 1.157 64.512 63.100 0.426 0.000 0.828 62 P CB -0.078 31.750 31.700 0.215 0.000 0.783 63 N N -0.970 117.873 118.700 0.238 0.000 2.573 63 N HA -0.158 4.577 4.740 -0.007 0.000 0.187 63 N C 1.222 176.824 175.510 0.153 0.000 1.107 63 N CA 1.185 54.337 53.050 0.170 0.000 0.918 63 N CB -0.962 37.594 38.487 0.116 0.000 0.966 63 N HN 0.162 nan 8.380 nan 0.000 0.448 64 Q N -1.033 118.891 119.800 0.207 0.000 2.282 64 Q HA 0.151 4.486 4.340 -0.007 0.000 0.206 64 Q C 0.898 176.809 176.000 -0.148 0.000 0.878 64 Q CA -0.215 55.595 55.803 0.012 0.000 0.944 64 Q CB -0.314 28.410 28.738 -0.023 0.000 1.100 64 Q HN 0.448 nan 8.270 nan 0.000 0.509 65 F N 3.358 123.283 119.950 -0.041 0.000 2.134 65 F HA -0.205 4.318 4.527 -0.007 0.000 0.299 65 F C 1.421 177.072 175.800 -0.248 0.000 1.097 65 F CA 1.979 59.877 58.000 -0.171 0.000 1.264 65 F CB 0.246 39.078 39.000 -0.280 0.000 1.001 65 F HN 0.119 nan 8.300 nan 0.000 0.479 66 D N -0.860 119.510 120.400 -0.051 0.000 2.340 66 D HA -0.044 4.592 4.640 -0.007 0.000 0.220 66 D C 1.323 177.504 176.300 -0.199 0.000 1.039 66 D CA 0.563 54.494 54.000 -0.115 0.000 0.866 66 D CB -0.361 40.461 40.800 0.037 0.000 0.913 66 D HN 0.352 nan 8.370 nan 0.000 0.523 67 K N -0.132 120.071 120.400 -0.328 0.000 2.216 67 K HA 0.119 4.434 4.320 -0.007 0.000 0.207 67 K C 2.066 178.105 176.600 -0.935 0.000 1.041 67 K CA 0.295 56.315 56.287 -0.445 0.000 0.966 67 K CB 0.042 32.358 32.500 -0.306 0.000 0.955 67 K HN -0.096 nan 8.250 nan 0.000 0.468 68 V N 1.734 120.901 119.914 -1.246 0.000 2.295 68 V HA -0.219 3.896 4.120 -0.007 0.000 0.246 68 V C 2.270 177.953 176.094 -0.685 0.000 1.049 68 V CA 1.613 63.134 62.300 -1.300 0.000 1.024 68 V CB -0.315 30.633 31.823 -1.458 0.000 0.648 68 V HN 0.084 nan 8.190 nan 0.000 0.447 69 V N 0.011 119.514 119.914 -0.685 0.000 2.323 69 V HA -0.078 4.038 4.120 -0.007 0.000 0.244 69 V C 0.118 176.023 176.094 -0.315 0.000 1.041 69 V CA 2.069 64.051 62.300 -0.531 0.000 1.025 69 V CB -1.737 29.555 31.823 -0.885 0.000 0.656 69 V HN 0.521 nan 8.190 nan 0.000 0.451 70 P HA -0.190 nan 4.420 nan 0.000 0.216 70 P C 1.325 178.597 177.300 -0.048 0.000 1.150 70 P CA 1.435 64.452 63.100 -0.138 0.000 0.837 70 P CB -0.092 31.543 31.700 -0.108 0.000 0.786 71 W N 0.271 121.445 121.300 -0.209 0.000 2.355 71 W HA -0.095 4.561 4.660 -0.007 0.000 0.309 71 W C 0.909 177.391 176.519 -0.060 0.000 1.206 71 W CA 1.113 58.411 57.345 -0.079 0.000 1.284 71 W CB -0.733 28.746 29.460 0.030 0.000 1.145 71 W HN -0.212 nan 8.180 nan 0.000 0.502 75 N N 1.062 119.465 118.700 -0.496 0.000 2.170 75 N HA 0.124 4.859 4.740 -0.007 0.000 0.222 75 N C 1.312 176.590 175.510 -0.386 0.000 1.218 75 N CA -0.038 52.637 53.050 -0.625 0.000 0.889 75 N CB 0.773 38.399 38.487 -1.435 0.000 1.083 75 N HN 0.387 nan 8.380 nan 0.000 0.520 76 R N 1.669 122.039 120.500 -0.216 0.000 2.285 76 R HA 0.043 4.378 4.340 -0.007 0.000 0.213 76 R C -0.165 176.124 176.300 -0.018 0.000 1.068 76 R CA 0.542 56.603 56.100 -0.064 0.000 1.004 76 R CB -0.499 29.796 30.300 -0.009 0.000 0.873 76 R HN 0.019 nan 8.270 nan 0.000 0.467 77 E N 0.288 120.459 120.200 -0.048 0.000 2.238 77 E HA -0.241 4.104 4.350 -0.007 0.000 0.219 77 E C 0.502 177.115 176.600 0.023 0.000 1.275 77 E CA 0.421 56.812 56.400 -0.014 0.000 0.714 77 E CB -1.473 28.229 29.700 0.002 0.000 1.154 77 E HN 0.823 nan 8.360 nan 0.000 0.363 78 G N -0.588 108.225 108.800 0.023 0.000 2.179 78 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.260 78 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.260 78 G C 0.373 175.314 174.900 0.070 0.000 0.977 78 G CA 0.351 45.475 45.100 0.040 0.000 0.641 78 G HN 0.303 nan 8.290 nan 0.000 0.533 79 L N 1.344 122.620 121.223 0.087 0.000 2.439 79 L HA 0.359 4.695 4.340 -0.007 0.000 0.269 79 L C 0.011 176.976 176.870 0.158 0.000 1.179 79 L CA -0.605 54.313 54.840 0.130 0.000 0.828 79 L CB 0.438 42.577 42.059 0.134 0.000 1.106 79 L HN 0.061 nan 8.230 nan 0.000 0.467 80 D N 3.749 124.279 120.400 0.217 0.000 2.256 80 D HA 0.510 5.146 4.640 -0.007 0.000 0.250 80 D C -0.270 176.317 176.300 0.478 0.000 1.093 80 D CA 0.165 54.359 54.000 0.323 0.000 0.882 80 D CB 2.037 42.996 40.800 0.265 0.000 1.185 80 D HN 0.241 nan 8.370 nan 0.000 0.437 81 I N 2.219 123.080 120.570 0.486 0.000 2.534 81 I HA 0.106 4.272 4.170 -0.007 0.000 0.286 81 I C -0.787 175.383 176.117 0.088 0.000 1.094 81 I CA -0.971 60.496 61.300 0.280 0.000 1.055 81 I CB 2.149 40.218 38.000 0.115 0.000 1.225 81 I HN 0.051 nan 8.210 nan 0.000 0.435 82 L N 8.495 129.584 121.223 -0.222 0.000 2.319 82 L HA 0.520 4.856 4.340 -0.007 0.000 0.280 82 L C -0.707 176.030 176.870 -0.222 0.000 1.099 82 L CA 0.108 54.522 54.840 -0.711 0.000 0.828 82 L CB 1.212 42.857 42.059 -0.689 0.000 1.150 82 L HN 0.338 nan 8.230 nan 0.000 0.442 83 V N 5.415 125.218 119.914 -0.185 0.000 2.448 83 V HA 0.503 4.619 4.120 -0.007 0.000 0.295 83 V C -0.761 175.381 176.094 0.081 0.000 1.025 83 V CA -0.572 61.723 62.300 -0.007 0.000 0.859 83 V CB 1.255 33.115 31.823 0.061 0.000 0.988 83 V HN 1.009 nan 8.190 nan 0.000 0.431 84 H N 4.545 123.674 119.070 0.099 0.000 2.768 84 H HA 0.802 5.354 4.556 -0.007 0.000 0.371 84 H C -3.131 172.249 175.328 0.086 0.000 1.151 84 H CA -2.647 53.428 56.048 0.044 0.000 1.165 84 H CB 2.413 32.059 29.762 -0.195 0.000 1.722 84 H HN 0.389 nan 8.280 nan 0.000 0.543 85 P HA 0.163 nan 4.420 nan 0.000 0.276 85 P C -0.775 176.441 177.300 -0.140 0.000 1.261 85 P CA -0.493 62.459 63.100 -0.247 0.000 0.800 85 P CB 1.222 32.788 31.700 -0.224 0.000 1.066 86 E N 0.454 120.440 120.200 -0.355 0.000 2.207 86 E HA 0.233 4.578 4.350 -0.007 0.000 0.250 86 E C 0.167 176.652 176.600 -0.192 0.000 0.890 86 E CA -0.176 56.092 56.400 -0.220 0.000 0.749 86 E CB 1.016 30.542 29.700 -0.290 0.000 1.193 86 E HN 0.472 nan 8.360 nan 0.000 0.423 87 T N -1.547 112.954 114.554 -0.089 0.000 3.091 87 T HA 0.319 4.665 4.350 -0.007 0.000 0.277 87 T C 1.165 175.850 174.700 -0.024 0.000 0.996 87 T CA 0.254 62.311 62.100 -0.070 0.000 0.897 87 T CB 0.374 69.220 68.868 -0.037 0.000 1.109 87 T HN 0.537 nan 8.240 nan 0.000 0.534 88 G N 1.512 110.303 108.800 -0.015 0.000 2.143 88 G HA2 -0.185 3.770 3.960 -0.007 0.000 0.249 88 G HA3 -0.185 3.770 3.960 -0.007 0.000 0.249 88 G C -0.246 174.662 174.900 0.013 0.000 0.981 88 G CA 0.101 45.199 45.100 -0.003 0.000 0.665 88 G HN 0.721 nan 8.290 nan 0.000 0.528 89 D N -0.075 120.346 120.400 0.035 0.000 2.400 89 D HA 0.677 5.312 4.640 -0.007 0.000 0.272 89 D C 1.358 177.670 176.300 0.019 0.000 1.220 89 D CA 0.468 54.485 54.000 0.029 0.000 0.897 89 D CB 0.474 41.312 40.800 0.063 0.000 1.134 89 D HN 0.378 nan 8.370 nan 0.000 0.507 90 A N 2.204 125.029 122.820 0.009 0.000 1.908 90 A HA -0.137 4.178 4.320 -0.007 0.000 0.218 90 A C 2.112 179.708 177.584 0.020 0.000 1.181 90 A CA 1.568 53.625 52.037 0.034 0.000 0.627 90 A CB -0.357 18.631 19.000 -0.020 0.000 0.818 90 A HN 0.423 nan 8.150 nan 0.000 0.445 91 V N -0.149 119.729 119.914 -0.060 0.000 2.261 91 V HA -0.221 3.895 4.120 -0.007 0.000 0.246 91 V C 2.813 178.843 176.094 -0.107 0.000 1.047 91 V CA 2.407 64.653 62.300 -0.090 0.000 1.015 91 V CB -0.819 30.946 31.823 -0.096 0.000 0.642 91 V HN 0.583 nan 8.190 nan 0.000 0.446 92 S N -0.226 115.369 115.700 -0.175 0.000 2.383 92 S HA -0.202 4.264 4.470 -0.007 0.000 0.227 92 S C 1.725 176.063 174.600 -0.438 0.000 1.026 92 S CA 1.417 59.359 58.200 -0.429 0.000 0.981 92 S CB -0.438 62.389 63.200 -0.621 0.000 0.818 92 S HN 0.602 nan 8.310 nan 0.000 0.472 93 D N 0.884 121.211 120.400 -0.122 0.000 2.123 93 D HA -0.111 4.524 4.640 -0.007 0.000 0.196 93 D C 1.749 177.985 176.300 -0.107 0.000 0.992 93 D CA 1.378 55.388 54.000 0.018 0.000 0.833 93 D CB -0.337 40.471 40.800 0.014 0.000 0.954 93 D HN 0.493 nan 8.370 nan 0.000 0.455 94 H N -0.307 118.630 119.070 -0.222 0.000 2.415 94 H HA 0.260 4.811 4.556 -0.007 0.000 0.297 94 H C 1.872 177.163 175.328 -0.062 0.000 1.048 94 H CA 1.250 57.185 56.048 -0.188 0.000 1.365 94 H CB 0.053 29.674 29.762 -0.235 0.000 1.421 94 H HN 0.119 nan 8.280 nan 0.000 0.533 95 A N -0.123 122.718 122.820 0.034 0.000 1.997 95 A HA 0.102 4.417 4.320 -0.007 0.000 0.212 95 A C 1.988 179.571 177.584 -0.002 0.000 1.178 95 A CA 1.088 53.137 52.037 0.021 0.000 0.698 95 A CB 0.088 19.073 19.000 -0.025 0.000 0.842 95 A HN 0.223 nan 8.150 nan 0.000 0.458 96 V N -2.494 117.355 119.914 -0.108 0.000 3.090 96 V HA 0.059 4.175 4.120 -0.007 0.000 0.237 96 V C 1.408 177.535 176.094 0.054 0.000 1.209 96 V CA 0.547 62.780 62.300 -0.113 0.000 1.209 96 V CB -0.566 31.054 31.823 -0.338 0.000 0.971 96 V HN 0.526 nan 8.190 nan 0.000 0.477 97 Y N 1.722 122.055 120.300 0.056 0.000 2.468 97 Y HA 0.377 4.923 4.550 -0.007 0.000 0.268 97 Y C 1.471 177.422 175.900 0.085 0.000 1.177 97 Y CA -0.794 57.340 58.100 0.057 0.000 1.265 97 Y CB -0.716 37.763 38.460 0.031 0.000 1.103 97 Y HN 0.304 nan 8.280 nan 0.000 0.522 98 S N 0.961 116.784 115.700 0.205 0.000 2.707 98 S HA 0.775 5.241 4.470 -0.007 0.000 0.276 98 S C -0.433 174.248 174.600 0.134 0.000 1.179 98 S CA -0.728 57.561 58.200 0.149 0.000 0.992 98 S CB 1.756 64.987 63.200 0.052 0.000 1.030 98 S HN 0.170 nan 8.310 nan 0.000 0.554 99 L N -3.551 117.707 121.223 0.058 0.000 2.359 99 L HA 0.900 5.235 4.340 -0.007 0.000 0.256 99 L C -1.858 174.979 176.870 -0.056 0.000 1.026 99 L CA -1.050 53.847 54.840 0.096 0.000 0.828 99 L CB 0.804 42.947 42.059 0.140 0.000 1.406 99 L HN 0.840 nan 8.230 nan 0.000 0.413 100 W N 1.217 122.584 121.300 0.111 0.000 2.883 100 W HA 0.771 5.426 4.660 -0.007 0.000 0.335 100 W C -1.472 175.090 176.519 0.071 0.000 1.083 100 W CA -0.363 57.042 57.345 0.100 0.000 1.233 100 W CB 2.167 31.674 29.460 0.078 0.000 1.412 100 W HN 0.354 nan 8.180 nan 0.000 0.490 101 L N 3.770 125.199 121.223 0.344 0.000 2.307 101 L HA 0.863 5.199 4.340 -0.007 0.000 0.284 101 L C 0.877 177.900 176.870 0.255 0.000 1.023 101 L CA 0.320 55.292 54.840 0.219 0.000 0.810 101 L CB 0.790 42.923 42.059 0.123 0.000 1.231 101 L HN 0.760 nan 8.230 nan 0.000 0.423 102 G N 2.311 111.205 108.800 0.157 0.000 2.496 102 G HA2 0.046 4.002 3.960 -0.007 0.000 0.243 102 G HA3 0.046 4.002 3.960 -0.007 0.000 0.243 102 G C -0.487 174.452 174.900 0.065 0.000 1.176 102 G CA -0.199 44.966 45.100 0.108 0.000 0.940 102 G HN 1.036 nan 8.290 nan 0.000 0.573 103 A N -0.215 122.601 122.820 -0.007 0.000 2.303 103 A HA 0.975 5.290 4.320 -0.007 0.000 0.320 103 A C 0.579 177.928 177.584 -0.392 0.000 1.192 103 A CA 1.053 53.005 52.037 -0.142 0.000 0.821 103 A CB 1.012 19.940 19.000 -0.120 0.000 1.188 103 A HN 2.509 nan 8.150 nan 0.000 0.492 104 A N 2.572 124.985 122.820 -0.678 0.000 2.498 104 A HA 0.537 4.853 4.320 -0.007 0.000 0.239 104 A C 0.123 177.023 177.584 -1.139 0.000 1.068 104 A CA 0.124 51.196 52.037 -1.608 0.000 0.766 104 A CB -0.133 17.970 19.000 -1.496 0.000 1.003 104 A HN 0.850 nan 8.150 nan 0.000 0.497 105 L N 0.876 121.249 121.223 -1.416 0.000 2.358 105 L HA 0.632 4.968 4.340 -0.007 0.000 0.268 105 L C 0.689 177.329 176.870 -0.384 0.000 1.032 105 L CA -0.782 53.664 54.840 -0.656 0.000 0.805 105 L CB 1.555 43.289 42.059 -0.543 0.000 1.253 105 L HN 0.732 nan 8.230 nan 0.000 0.452 106 A N 2.432 125.116 122.820 -0.227 0.000 2.316 106 A HA 0.494 4.810 4.320 -0.007 0.000 0.311 106 A C -0.355 177.188 177.584 -0.068 0.000 1.339 106 A CA -0.435 51.530 52.037 -0.120 0.000 0.960 106 A CB -0.060 18.873 19.000 -0.112 0.000 1.152 106 A HN 0.421 nan 8.150 nan 0.000 0.547 107 L N 1.973 123.196 121.223 -0.000 0.000 2.399 107 L HA 0.223 4.559 4.340 -0.007 0.000 0.266 107 L C 0.533 177.367 176.870 -0.059 0.000 1.114 107 L CA -0.302 54.525 54.840 -0.022 0.000 0.804 107 L CB 0.912 42.993 42.059 0.037 0.000 1.146 107 L HN 0.793 nan 8.230 nan 0.000 0.451 108 N N 2.869 121.505 118.700 -0.106 0.000 2.508 108 N HA 0.038 4.774 4.740 -0.007 0.000 0.253 108 N C 0.861 176.338 175.510 -0.057 0.000 1.145 108 N CA -0.235 52.770 53.050 -0.075 0.000 0.973 108 N CB 0.360 38.798 38.487 -0.081 0.000 1.305 108 N HN 0.372 nan 8.380 nan 0.000 0.506 109 I N 1.488 122.029 120.570 -0.049 0.000 2.439 109 I HA -0.121 4.045 4.170 -0.007 0.000 0.251 109 I C 1.881 177.972 176.117 -0.044 0.000 1.139 109 I CA 0.703 61.966 61.300 -0.061 0.000 1.438 109 I CB -0.853 37.116 38.000 -0.051 0.000 1.085 109 I HN 0.484 nan 8.210 nan 0.000 0.427 110 E N 1.187 121.375 120.200 -0.021 0.000 2.160 110 E HA -0.269 4.077 4.350 -0.007 0.000 0.195 110 E C 2.108 178.699 176.600 -0.015 0.000 0.991 110 E CA 1.109 57.495 56.400 -0.023 0.000 0.810 110 E CB -0.579 29.112 29.700 -0.014 0.000 0.742 110 E HN 0.409 nan 8.360 nan 0.000 0.466 111 F N 0.285 120.163 119.950 -0.120 0.000 2.126 111 F HA -0.171 4.352 4.527 -0.007 0.000 0.299 111 F C 1.673 177.389 175.800 -0.140 0.000 1.096 111 F CA 1.464 59.389 58.000 -0.125 0.000 1.255 111 F CB -0.057 38.855 39.000 -0.147 0.000 0.997 111 F HN 0.040 nan 8.300 nan 0.000 0.479 112 L N -0.200 120.976 121.223 -0.078 0.000 2.072 112 L HA -0.129 4.207 4.340 -0.007 0.000 0.205 112 L C 2.627 179.382 176.870 -0.192 0.000 1.079 112 L CA 1.100 55.829 54.840 -0.185 0.000 0.752 112 L CB -0.726 41.208 42.059 -0.209 0.000 0.906 112 L HN 0.004 nan 8.230 nan 0.000 0.436 113 R N -0.331 120.083 120.500 -0.144 0.000 2.083 113 R HA -0.227 4.109 4.340 -0.007 0.000 0.237 113 R C 2.439 178.652 176.300 -0.145 0.000 1.137 113 R CA 1.797 57.824 56.100 -0.122 0.000 0.951 113 R CB -0.688 29.558 30.300 -0.089 0.000 0.851 113 R HN 0.277 nan 8.270 nan 0.000 0.434 114 Q N 0.910 120.601 119.800 -0.182 0.000 2.197 114 Q HA -0.111 4.225 4.340 -0.007 0.000 0.207 114 Q C 2.124 177.984 176.000 -0.232 0.000 0.984 114 Q CA 1.155 56.838 55.803 -0.200 0.000 0.869 114 Q CB -0.400 28.197 28.738 -0.234 0.000 0.906 114 Q HN 0.341 nan 8.270 nan 0.000 0.426 115 L N 0.275 121.316 121.223 -0.304 0.000 2.263 115 L HA 0.082 4.418 4.340 -0.007 0.000 0.216 115 L C 1.453 178.234 176.870 -0.148 0.000 1.111 115 L CA 1.772 56.462 54.840 -0.250 0.000 0.773 115 L CB -1.143 40.764 42.059 -0.255 0.000 0.906 115 L HN 0.401 nan 8.230 nan 0.000 0.439 116 S N 0.000 115.624 115.700 -0.127 0.000 2.498 116 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 116 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 116 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517