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 1sg1_1_A DATA FIRST_RESID 11 DATA SEQUENCE EFSVcDSVSV WVGDKTTATD IKGKEVMVLG EVNINNSVFK QYFFETKcRD DATA SEQUENCE XXXXXXGcRG IDSKHWNSYc TTTHTFVKAL TMDGKQAAWR FIRIDTAcVc DATA SEQUENCE VLSRK 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.413 176.600 -0.311 0.000 1.382 11 E CA 0.000 56.252 56.400 -0.247 0.000 0.976 11 E CB 0.000 29.610 29.700 -0.149 0.000 0.812 12 F N 0.550 120.494 119.950 -0.010 0.000 2.535 12 F HA 0.597 5.125 4.527 0.001 0.000 0.367 12 F C 0.956 176.747 175.800 -0.016 0.000 1.096 12 F CA -0.925 57.068 58.000 -0.011 0.000 1.088 12 F CB 1.303 40.297 39.000 -0.010 0.000 1.387 12 F HN 0.101 nan 8.300 nan 0.000 0.494 13 S N -0.374 115.474 115.700 0.247 0.000 2.647 13 S HA 0.431 4.902 4.470 0.002 0.000 0.300 13 S C 0.482 175.114 174.600 0.052 0.000 1.129 13 S CA -0.648 57.613 58.200 0.101 0.000 1.029 13 S CB 1.174 64.417 63.200 0.071 0.000 1.007 13 S HN 0.383 nan 8.310 nan 0.000 0.484 14 V N 3.204 123.129 119.914 0.018 0.000 2.317 14 V HA -0.163 3.958 4.120 0.002 0.000 0.251 14 V C 0.943 177.016 176.094 -0.034 0.000 1.065 14 V CA 1.399 63.688 62.300 -0.019 0.000 1.049 14 V CB -0.475 31.323 31.823 -0.041 0.000 0.651 14 V HN 0.891 nan 8.190 nan 0.000 0.450 15 c N 0.601 119.182 118.600 -0.032 0.000 2.369 15 c HA 0.418 4.989 4.570 0.002 0.000 0.322 15 c C -0.293 173.783 174.090 -0.023 0.000 1.258 15 c CA -1.389 54.918 56.329 -0.037 0.000 1.487 15 c CB 0.630 43.108 42.510 -0.054 0.000 2.165 15 c HN 0.431 nan 8.230 nan 0.000 0.483 16 D N 2.616 123.004 120.400 -0.019 0.000 2.390 16 D HA 0.371 5.012 4.640 0.002 0.000 0.249 16 D C 0.245 176.535 176.300 -0.017 0.000 1.144 16 D CA 0.577 54.572 54.000 -0.008 0.000 0.880 16 D CB 1.249 42.044 40.800 -0.008 0.000 1.182 16 D HN 0.722 nan 8.370 nan 0.000 0.451 17 S N 0.271 115.962 115.700 -0.015 0.000 2.740 17 S HA 0.732 5.203 4.470 0.002 0.000 0.300 17 S C -0.750 173.833 174.600 -0.029 0.000 1.147 17 S CA -0.895 57.286 58.200 -0.032 0.000 0.871 17 S CB 2.166 65.338 63.200 -0.046 0.000 1.173 17 S HN 0.257 nan 8.310 nan 0.000 0.510 18 V N 0.689 120.572 119.914 -0.052 0.000 2.760 18 V HA 0.737 4.858 4.120 0.002 0.000 0.309 18 V C -1.138 174.889 176.094 -0.112 0.000 1.077 18 V CA -0.245 62.023 62.300 -0.052 0.000 0.910 18 V CB 2.184 33.984 31.823 -0.038 0.000 1.008 18 V HN 1.084 nan 8.190 nan 0.000 0.424 19 S N 4.146 119.775 115.700 -0.118 0.000 2.501 19 S HA 0.877 5.348 4.470 0.002 0.000 0.301 19 S C -0.875 173.570 174.600 -0.259 0.000 1.096 19 S CA -0.496 57.536 58.200 -0.280 0.000 1.063 19 S CB 1.718 64.823 63.200 -0.159 0.000 1.042 19 S HN 1.120 nan 8.310 nan 0.000 0.494 20 V N 2.708 122.348 119.914 -0.457 0.000 3.077 20 V HA 0.556 4.677 4.120 0.002 0.000 0.299 20 V C -2.192 173.772 176.094 -0.217 0.000 1.276 20 V CA -0.915 61.264 62.300 -0.202 0.000 0.993 20 V CB 1.543 33.332 31.823 -0.056 0.000 1.076 20 V HN 0.983 nan 8.190 nan 0.000 0.434 21 W N 4.181 125.538 121.300 0.096 0.000 2.311 21 W HA 0.654 5.315 4.660 0.001 0.000 0.310 21 W C -0.254 176.391 176.519 0.210 0.000 1.274 21 W CA -0.348 57.115 57.345 0.196 0.000 1.215 21 W CB 1.683 31.250 29.460 0.179 0.000 1.227 21 W HN 0.504 nan 8.180 nan 0.000 0.523 22 V N 3.447 123.690 119.914 0.548 0.000 2.444 22 V HA 0.593 4.714 4.120 0.002 0.000 0.294 22 V C 0.427 176.798 176.094 0.462 0.000 1.022 22 V CA -0.592 61.955 62.300 0.412 0.000 0.850 22 V CB 1.398 33.385 31.823 0.273 0.000 0.992 22 V HN 0.782 nan 8.190 nan 0.000 0.426 23 G N 1.887 110.854 108.800 0.279 0.000 3.979 23 G HA2 0.148 4.109 3.960 0.002 0.000 0.287 23 G HA3 0.148 4.109 3.960 0.002 0.000 0.287 23 G C 0.166 175.054 174.900 -0.021 0.000 1.011 23 G CA 0.031 45.097 45.100 -0.057 0.000 0.818 23 G HN 0.636 nan 8.290 nan 0.000 0.470 24 D N 0.541 120.990 120.400 0.082 0.000 2.501 24 D HA 0.098 4.739 4.640 0.002 0.000 0.224 24 D C 0.657 176.994 176.300 0.062 0.000 1.202 24 D CA -0.355 53.678 54.000 0.055 0.000 0.829 24 D CB 0.101 40.937 40.800 0.061 0.000 1.023 24 D HN 0.174 nan 8.370 nan 0.000 0.499 25 K N 0.436 120.896 120.400 0.100 0.000 2.453 25 K HA 0.006 4.327 4.320 0.002 0.000 0.280 25 K C 1.031 177.649 176.600 0.030 0.000 1.045 25 K CA 0.656 56.980 56.287 0.062 0.000 1.059 25 K CB 0.592 33.132 32.500 0.065 0.000 0.901 25 K HN 0.112 nan 8.250 nan 0.000 0.475 26 T N -0.319 114.237 114.554 0.003 0.000 3.480 26 T HA 0.018 4.369 4.350 0.002 0.000 0.229 26 T C 0.867 175.554 174.700 -0.022 0.000 0.944 26 T CA 0.412 62.509 62.100 -0.006 0.000 1.388 26 T CB -0.332 68.533 68.868 -0.004 0.000 1.180 26 T HN 0.625 nan 8.240 nan 0.000 0.414 27 T N 0.429 114.968 114.554 -0.026 0.000 2.922 27 T HA 0.766 5.117 4.350 0.002 0.000 0.285 27 T C -0.436 174.234 174.700 -0.050 0.000 1.005 27 T CA -0.361 61.720 62.100 -0.033 0.000 1.061 27 T CB 1.290 70.142 68.868 -0.026 0.000 1.007 27 T HN 0.979 nan 8.240 nan 0.000 0.502 28 A N 1.514 124.302 122.820 -0.052 0.000 2.608 28 A HA 0.672 4.993 4.320 0.002 0.000 0.292 28 A C -0.312 177.247 177.584 -0.042 0.000 1.066 28 A CA -1.022 50.974 52.037 -0.067 0.000 0.676 28 A CB 1.220 20.156 19.000 -0.108 0.000 1.277 28 A HN 0.863 nan 8.150 nan 0.000 0.413 29 T N 2.157 116.689 114.554 -0.038 0.000 2.795 29 T HA 0.507 4.858 4.350 0.002 0.000 0.282 29 T C -0.276 174.441 174.700 0.028 0.000 0.980 29 T CA -0.222 61.870 62.100 -0.013 0.000 1.012 29 T CB 0.939 69.790 68.868 -0.029 0.000 0.936 29 T HN 0.792 nan 8.240 nan 0.000 0.457 30 D N 1.912 122.336 120.400 0.039 0.000 2.387 30 D HA 0.121 4.762 4.640 0.002 0.000 0.251 30 D C 1.287 177.640 176.300 0.088 0.000 1.141 30 D CA -0.928 53.117 54.000 0.075 0.000 0.987 30 D CB 0.753 41.583 40.800 0.049 0.000 1.116 30 D HN 0.478 nan 8.370 nan 0.000 0.491 31 I N -0.347 120.264 120.570 0.069 0.000 2.800 31 I HA -0.208 3.963 4.170 0.002 0.000 0.266 31 I C 1.131 177.196 176.117 -0.087 0.000 1.249 31 I CA 1.022 62.260 61.300 -0.103 0.000 1.458 31 I CB 0.034 37.848 38.000 -0.310 0.000 1.093 31 I HN 0.193 nan 8.210 nan 0.000 0.466 32 K N 0.533 120.920 120.400 -0.022 0.000 2.373 32 K HA 0.272 4.593 4.320 0.002 0.000 0.202 32 K C 0.963 177.564 176.600 0.002 0.000 1.025 32 K CA 0.730 57.007 56.287 -0.016 0.000 1.115 32 K CB 0.583 33.078 32.500 -0.008 0.000 0.858 32 K HN 0.372 nan 8.250 nan 0.000 0.525 33 G N 2.412 111.221 108.800 0.016 0.000 2.160 33 G HA2 -0.300 3.661 3.960 0.002 0.000 0.244 33 G HA3 -0.300 3.661 3.960 0.002 0.000 0.244 33 G C -0.107 174.798 174.900 0.007 0.000 1.022 33 G CA 0.384 45.493 45.100 0.015 0.000 0.741 33 G HN 0.283 nan 8.290 nan 0.000 0.508 34 K N 0.404 120.809 120.400 0.009 0.000 2.227 34 K HA 0.548 4.869 4.320 0.002 0.000 0.280 34 K C 0.311 176.910 176.600 -0.001 0.000 1.041 34 K CA -0.670 55.619 56.287 0.003 0.000 0.905 34 K CB 0.686 33.189 32.500 0.005 0.000 1.068 34 K HN 0.125 nan 8.250 nan 0.000 0.470 35 E N 2.850 123.046 120.200 -0.006 0.000 2.324 35 E HA 0.226 4.577 4.350 0.002 0.000 0.271 35 E C -1.428 175.163 176.600 -0.014 0.000 1.028 35 E CA -0.132 56.260 56.400 -0.012 0.000 0.890 35 E CB 0.863 30.555 29.700 -0.013 0.000 1.004 35 E HN 0.343 nan 8.360 nan 0.000 0.431 36 V N 5.041 124.944 119.914 -0.019 0.000 3.159 36 V HA 0.475 4.596 4.120 0.002 0.000 0.308 36 V C -0.885 175.191 176.094 -0.030 0.000 1.190 36 V CA -0.879 61.407 62.300 -0.023 0.000 1.037 36 V CB 2.137 33.949 31.823 -0.019 0.000 1.060 36 V HN 0.766 nan 8.190 nan 0.000 0.437 37 M N 3.416 122.996 119.600 -0.034 0.000 2.318 37 M HA 0.569 5.050 4.480 0.002 0.000 0.347 37 M C -1.113 175.162 176.300 -0.041 0.000 1.175 37 M CA -0.758 54.521 55.300 -0.035 0.000 1.075 37 M CB 1.773 34.353 32.600 -0.034 0.000 1.614 37 M HN 0.386 nan 8.290 nan 0.000 0.456 38 V N 4.590 124.485 119.914 -0.031 0.000 2.357 38 V HA 0.289 4.410 4.120 0.002 0.000 0.284 38 V C 0.136 176.225 176.094 -0.010 0.000 1.018 38 V CA -0.981 61.310 62.300 -0.016 0.000 0.841 38 V CB 1.202 33.028 31.823 0.006 0.000 0.991 38 V HN 0.619 nan 8.190 nan 0.000 0.437 39 L N 3.693 124.895 121.223 -0.035 0.000 2.506 39 L HA 0.122 4.463 4.340 0.002 0.000 0.281 39 L C 1.719 178.585 176.870 -0.007 0.000 1.228 39 L CA 1.237 56.054 54.840 -0.038 0.000 0.850 39 L CB -0.020 41.991 42.059 -0.079 0.000 1.110 39 L HN 0.789 nan 8.230 nan 0.000 0.496 40 G N 3.067 111.859 108.800 -0.014 0.000 2.505 40 G HA2 -0.097 3.864 3.960 0.002 0.000 0.214 40 G HA3 -0.097 3.864 3.960 0.002 0.000 0.214 40 G C 0.599 175.488 174.900 -0.019 0.000 1.237 40 G CA 0.185 45.277 45.100 -0.014 0.000 0.802 40 G HN 0.667 nan 8.290 nan 0.000 0.549 41 E N -1.391 118.800 120.200 -0.014 0.000 2.355 41 E HA 0.549 4.900 4.350 0.002 0.000 0.261 41 E C -1.122 175.493 176.600 0.025 0.000 0.943 41 E CA -0.774 55.629 56.400 0.005 0.000 0.806 41 E CB 2.767 32.465 29.700 -0.003 0.000 1.286 41 E HN 0.218 nan 8.360 nan 0.000 0.424 42 V N -0.908 119.056 119.914 0.083 0.000 3.087 42 V HA 0.557 4.678 4.120 0.002 0.000 0.306 42 V C -1.195 175.001 176.094 0.169 0.000 1.187 42 V CA -1.176 61.193 62.300 0.115 0.000 0.999 42 V CB 1.672 33.598 31.823 0.172 0.000 1.049 42 V HN 0.850 nan 8.190 nan 0.000 0.431 43 N N 2.134 120.919 118.700 0.142 0.000 2.417 43 N HA 0.654 5.395 4.740 0.002 0.000 0.300 43 N C -0.080 175.560 175.510 0.215 0.000 1.102 43 N CA -0.876 52.254 53.050 0.133 0.000 0.886 43 N CB 1.875 40.395 38.487 0.056 0.000 1.203 43 N HN 0.545 nan 8.380 nan 0.000 0.496 44 I N 0.384 121.108 120.570 0.256 0.000 4.244 44 I HA 0.233 4.404 4.170 0.002 0.000 0.318 44 I C -0.015 176.195 176.117 0.154 0.000 1.282 44 I CA 0.335 61.776 61.300 0.235 0.000 1.276 44 I CB -0.975 37.200 38.000 0.291 0.000 1.183 44 I HN 0.754 nan 8.210 nan 0.000 0.431 45 N N 1.461 120.241 118.700 0.133 0.000 2.635 45 N HA 0.083 4.824 4.740 0.002 0.000 0.252 45 N C -0.861 174.678 175.510 0.049 0.000 1.589 45 N CA -0.100 52.999 53.050 0.082 0.000 0.828 45 N CB 0.318 38.854 38.487 0.082 0.000 1.403 45 N HN -0.008 nan 8.380 nan 0.000 0.518 46 N N -0.127 118.595 118.700 0.036 0.000 2.747 46 N HA -0.154 4.588 4.740 0.002 0.000 0.249 46 N C -1.589 173.901 175.510 -0.034 0.000 1.107 46 N CA 1.206 54.258 53.050 0.003 0.000 0.707 46 N CB -1.012 37.477 38.487 0.003 0.000 1.054 46 N HN 0.210 nan 8.380 nan 0.000 0.555 47 S N -0.480 115.191 115.700 -0.049 0.000 2.733 47 S HA 0.600 5.071 4.470 0.002 0.000 0.294 47 S C -0.126 174.256 174.600 -0.364 0.000 1.149 47 S CA -0.807 57.267 58.200 -0.210 0.000 1.034 47 S CB 1.994 65.102 63.200 -0.153 0.000 1.015 47 S HN 0.370 nan 8.310 nan 0.000 0.486 48 V N 1.309 120.953 119.914 -0.450 0.000 2.472 48 V HA 0.867 4.989 4.120 0.002 0.000 0.290 48 V C -1.082 174.669 176.094 -0.571 0.000 1.037 48 V CA -0.502 61.587 62.300 -0.351 0.000 0.908 48 V CB 0.373 32.108 31.823 -0.147 0.000 0.985 48 V HN 0.634 nan 8.190 nan 0.000 0.454 49 F N 1.785 121.750 119.950 0.025 0.000 2.611 49 F HA 0.673 5.201 4.527 0.002 0.000 0.324 49 F C 0.192 175.988 175.800 -0.007 0.000 1.061 49 F CA -1.018 57.000 58.000 0.030 0.000 0.954 49 F CB 2.053 41.083 39.000 0.050 0.000 1.301 49 F HN 0.516 nan 8.300 nan 0.000 0.482 50 K N 0.612 121.104 120.400 0.154 0.000 2.098 50 K HA 0.322 4.644 4.320 0.002 0.000 0.261 50 K C -0.819 175.672 176.600 -0.182 0.000 0.987 50 K CA -0.570 55.657 56.287 -0.100 0.000 0.916 50 K CB 0.883 33.193 32.500 -0.315 0.000 1.039 50 K HN 0.663 nan 8.250 nan 0.000 0.455 51 Q N 2.546 122.225 119.800 -0.202 0.000 2.294 51 Q HA 0.148 4.489 4.340 0.002 0.000 0.257 51 Q C -1.312 174.431 176.000 -0.427 0.000 0.955 51 Q CA -0.141 55.530 55.803 -0.219 0.000 0.936 51 Q CB 0.726 29.451 28.738 -0.021 0.000 1.188 51 Q HN 0.390 nan 8.270 nan 0.000 0.420 52 Y N 1.831 121.947 120.300 -0.308 0.000 2.420 52 Y HA 0.493 5.044 4.550 0.002 0.000 0.334 52 Y C -0.630 175.054 175.900 -0.360 0.000 1.094 52 Y CA -0.676 57.353 58.100 -0.118 0.000 1.126 52 Y CB 1.162 39.629 38.460 0.013 0.000 1.217 52 Y HN 0.448 nan 8.280 nan 0.000 0.462 53 F N 2.539 122.834 119.950 0.575 0.000 2.573 53 F HA 0.294 4.822 4.527 0.002 0.000 0.316 53 F C -0.998 174.952 175.800 0.251 0.000 1.148 53 F CA -1.069 57.160 58.000 0.382 0.000 0.940 53 F CB 1.191 40.318 39.000 0.212 0.000 1.214 53 F HN 0.270 nan 8.300 nan 0.000 0.448 54 F N 4.050 123.992 119.950 -0.013 0.000 2.413 54 F HA 0.388 4.916 4.527 0.002 0.000 0.359 54 F C 0.016 175.688 175.800 -0.214 0.000 1.122 54 F CA -0.182 57.501 58.000 -0.528 0.000 1.160 54 F CB 0.213 38.699 39.000 -0.857 0.000 1.146 54 F HN 0.462 nan 8.300 nan 0.000 0.514 55 E N 3.414 123.151 120.200 -0.771 0.000 2.195 55 E HA 0.402 4.753 4.350 0.002 0.000 0.271 55 E C -0.914 175.301 176.600 -0.641 0.000 0.923 55 E CA -0.916 55.171 56.400 -0.522 0.000 0.790 55 E CB 2.009 31.573 29.700 -0.228 0.000 1.155 55 E HN 0.410 nan 8.360 nan 0.000 0.402 56 T N 2.988 117.303 114.554 -0.398 0.000 2.847 56 T HA 0.364 4.715 4.350 0.002 0.000 0.291 56 T C -0.592 173.999 174.700 -0.182 0.000 0.998 56 T CA -0.724 61.200 62.100 -0.294 0.000 0.967 56 T CB 0.977 69.713 68.868 -0.219 0.000 0.954 56 T HN 0.242 nan 8.240 nan 0.000 0.441 57 K N 0.990 121.305 120.400 -0.142 0.000 2.346 57 K HA 0.748 5.069 4.320 0.002 0.000 0.238 57 K C -0.569 175.986 176.600 -0.074 0.000 1.039 57 K CA -0.836 55.392 56.287 -0.098 0.000 0.861 57 K CB 1.567 34.024 32.500 -0.072 0.000 1.278 57 K HN 0.506 nan 8.250 nan 0.000 0.460 58 c N 0.554 119.121 118.600 -0.055 0.000 2.422 58 c HA 0.342 4.913 4.570 0.002 0.000 0.364 58 c C 1.328 175.404 174.090 -0.023 0.000 1.251 58 c CA -0.533 55.773 56.329 -0.037 0.000 2.441 58 c CB 0.109 42.604 42.510 -0.025 0.000 2.393 58 c HN 0.793 nan 8.230 nan 0.000 0.606 59 R N 0.415 120.906 120.500 -0.016 0.000 2.507 59 R HA 0.190 4.532 4.340 0.002 0.000 0.298 59 R C -0.808 175.490 176.300 -0.003 0.000 0.999 59 R CA 0.090 56.184 56.100 -0.010 0.000 1.082 59 R CB -0.160 30.135 30.300 -0.009 0.000 1.246 59 R HN 0.872 nan 8.270 nan 0.000 0.553 68 c N 0.509 119.108 118.600 -0.001 0.000 2.422 68 c HA 0.771 5.343 4.570 0.002 0.000 0.364 68 c C 0.858 174.926 174.090 -0.036 0.000 1.251 68 c CA -0.770 55.541 56.329 -0.030 0.000 2.441 68 c CB 1.058 43.539 42.510 -0.049 0.000 2.393 68 c HN 0.495 nan 8.230 nan 0.000 0.606 69 R N 0.190 120.658 120.500 -0.053 0.000 2.404 69 R HA 0.474 4.815 4.340 0.002 0.000 0.291 69 R C 1.106 177.376 176.300 -0.049 0.000 1.025 69 R CA 0.948 57.005 56.100 -0.072 0.000 0.991 69 R CB 0.513 30.739 30.300 -0.122 0.000 1.053 69 R HN 1.167 nan 8.270 nan 0.000 0.479 70 G N 3.454 112.229 108.800 -0.042 0.000 2.168 70 G HA2 -0.307 3.655 3.960 0.002 0.000 0.263 70 G HA3 -0.307 3.655 3.960 0.002 0.000 0.263 70 G C 0.037 174.935 174.900 -0.003 0.000 0.977 70 G CA 0.478 45.569 45.100 -0.016 0.000 0.659 70 G HN 0.595 nan 8.290 nan 0.000 0.533 71 I N 0.464 121.032 120.570 -0.002 0.000 2.696 71 I HA 0.523 4.694 4.170 0.002 0.000 0.284 71 I C 0.350 176.511 176.117 0.075 0.000 1.129 71 I CA -1.452 59.858 61.300 0.016 0.000 1.410 71 I CB 1.035 39.045 38.000 0.016 0.000 1.399 71 I HN 0.077 nan 8.210 nan 0.000 0.579 72 D N 4.582 125.073 120.400 0.152 0.000 2.508 72 D HA 0.041 4.682 4.640 0.002 0.000 0.224 72 D C 1.256 177.697 176.300 0.236 0.000 1.171 72 D CA 0.642 54.769 54.000 0.212 0.000 1.006 72 D CB 0.041 41.050 40.800 0.349 0.000 1.073 72 D HN 0.655 nan 8.370 nan 0.000 0.513 73 S N 3.783 119.551 115.700 0.113 0.000 2.380 73 S HA -0.300 4.171 4.470 0.002 0.000 0.229 73 S C 1.832 176.439 174.600 0.011 0.000 1.043 73 S CA 1.763 60.010 58.200 0.078 0.000 1.038 73 S CB -0.194 63.024 63.200 0.031 0.000 0.872 73 S HN 0.615 nan 8.310 nan 0.000 0.456 74 K N -0.614 119.725 120.400 -0.102 0.000 2.107 74 K HA -0.230 4.091 4.320 0.002 0.000 0.211 74 K C 1.677 178.094 176.600 -0.305 0.000 1.049 74 K CA 2.288 58.413 56.287 -0.269 0.000 0.927 74 K CB -0.256 31.946 32.500 -0.497 0.000 0.714 74 K HN 0.710 nan 8.250 nan 0.000 0.452 75 H N -3.090 115.913 119.070 -0.111 0.000 2.604 75 H HA 0.112 4.669 4.556 0.002 0.000 0.273 75 H C -0.407 174.571 175.328 -0.583 0.000 0.971 75 H CA -0.167 55.623 56.048 -0.430 0.000 1.249 75 H CB 0.391 29.771 29.762 -0.637 0.000 1.449 75 H HN 0.094 nan 8.280 nan 0.000 0.512 76 W N 0.978 122.345 121.300 0.111 0.000 2.864 76 W HA 0.406 5.067 4.660 0.002 0.000 0.343 76 W C -0.648 175.901 176.519 0.050 0.000 1.109 76 W CA -0.951 56.437 57.345 0.072 0.000 1.192 76 W CB 0.764 30.260 29.460 0.060 0.000 1.426 76 W HN -0.156 nan 8.180 nan 0.000 0.529 77 N N 1.350 120.228 118.700 0.297 0.000 2.487 77 N HA 0.591 5.332 4.740 0.002 0.000 0.292 77 N C -0.715 174.928 175.510 0.221 0.000 1.108 77 N CA -0.242 52.929 53.050 0.202 0.000 0.956 77 N CB 1.949 40.532 38.487 0.160 0.000 1.176 77 N HN 0.500 nan 8.380 nan 0.000 0.484 78 S N 0.252 116.063 115.700 0.185 0.000 2.550 78 S HA 0.719 5.191 4.470 0.002 0.000 0.270 78 S C -1.451 173.280 174.600 0.217 0.000 1.145 78 S CA -0.856 57.434 58.200 0.150 0.000 0.852 78 S CB 1.523 64.753 63.200 0.051 0.000 1.119 78 S HN 0.588 nan 8.310 nan 0.000 0.465 79 Y N -1.878 118.425 120.300 0.005 0.000 2.609 79 Y HA 0.812 5.363 4.550 0.002 0.000 0.336 79 Y C -1.112 174.777 175.900 -0.017 0.000 1.129 79 Y CA -1.503 56.594 58.100 -0.004 0.000 1.040 79 Y CB 0.308 38.769 38.460 0.002 0.000 1.310 79 Y HN 0.842 nan 8.280 nan 0.000 0.460 80 c N 1.807 120.440 118.600 0.054 0.000 2.365 80 c HA 0.869 5.440 4.570 0.002 0.000 0.351 80 c C -0.104 173.992 174.090 0.010 0.000 1.240 80 c CA 0.012 56.312 56.329 -0.050 0.000 2.062 80 c CB 0.877 43.377 42.510 -0.017 0.000 2.387 80 c HN 0.871 nan 8.230 nan 0.000 0.537 81 T N 1.327 115.835 114.554 -0.077 0.000 2.896 81 T HA 0.423 4.774 4.350 0.002 0.000 0.297 81 T C -0.577 174.070 174.700 -0.088 0.000 1.108 81 T CA -0.351 61.735 62.100 -0.024 0.000 1.004 81 T CB 1.760 70.618 68.868 -0.018 0.000 1.159 81 T HN 0.585 nan 8.240 nan 0.000 0.499 82 T N 3.007 117.500 114.554 -0.100 0.000 2.744 82 T HA 0.566 4.917 4.350 0.002 0.000 0.291 82 T C 0.575 174.996 174.700 -0.464 0.000 0.957 82 T CA -0.629 61.339 62.100 -0.219 0.000 1.002 82 T CB 0.665 69.441 68.868 -0.154 0.000 0.919 82 T HN 0.791 nan 8.240 nan 0.000 0.468 83 T N 1.222 115.487 114.554 -0.483 0.000 2.912 83 T HA 0.572 4.923 4.350 0.002 0.000 0.280 83 T C -0.464 173.741 174.700 -0.825 0.000 0.989 83 T CA -0.914 60.850 62.100 -0.559 0.000 0.995 83 T CB 0.977 69.687 68.868 -0.264 0.000 1.077 83 T HN 0.584 nan 8.240 nan 0.000 0.531 84 H N -1.120 117.848 119.070 -0.169 0.000 2.907 84 H HA 0.719 5.276 4.556 0.002 0.000 0.361 84 H C -0.257 174.837 175.328 -0.390 0.000 1.194 84 H CA -0.671 55.217 56.048 -0.266 0.000 1.152 84 H CB 1.997 31.577 29.762 -0.303 0.000 1.867 84 H HN 0.794 nan 8.280 nan 0.000 0.561 85 T N -0.153 114.196 114.554 -0.342 0.000 2.742 85 T HA 0.627 4.979 4.350 0.002 0.000 0.282 85 T C -1.677 172.630 174.700 -0.655 0.000 1.025 85 T CA -0.524 61.324 62.100 -0.419 0.000 1.020 85 T CB 0.918 69.719 68.868 -0.111 0.000 1.317 85 T HN 0.276 nan 8.240 nan 0.000 0.538 86 F N 0.610 120.614 119.950 0.091 0.000 2.556 86 F HA 0.758 5.287 4.527 0.002 0.000 0.314 86 F C -0.371 175.579 175.800 0.250 0.000 1.106 86 F CA -0.768 57.314 58.000 0.136 0.000 0.911 86 F CB 2.151 41.185 39.000 0.057 0.000 1.190 86 F HN 0.239 nan 8.300 nan 0.000 0.448 87 V N 2.282 122.529 119.914 0.555 0.000 2.876 87 V HA 0.398 4.519 4.120 0.002 0.000 0.312 87 V C -0.557 175.880 176.094 0.572 0.000 1.085 87 V CA -1.343 61.305 62.300 0.580 0.000 0.945 87 V CB 2.444 34.574 31.823 0.512 0.000 1.017 87 V HN 0.635 nan 8.190 nan 0.000 0.428 88 K N 2.366 123.003 120.400 0.395 0.000 2.297 88 K HA 0.736 5.057 4.320 0.002 0.000 0.286 88 K C -0.417 176.366 176.600 0.303 0.000 1.053 88 K CA 0.014 56.270 56.287 -0.051 0.000 0.940 88 K CB 1.063 33.321 32.500 -0.404 0.000 1.019 88 K HN 0.925 nan 8.250 nan 0.000 0.475 89 A N 3.689 126.739 122.820 0.383 0.000 2.556 89 A HA 0.445 4.766 4.320 0.002 0.000 0.294 89 A C -1.817 175.943 177.584 0.293 0.000 1.091 89 A CA -0.859 51.493 52.037 0.524 0.000 0.704 89 A CB 1.167 20.495 19.000 0.547 0.000 1.300 89 A HN 0.636 nan 8.150 nan 0.000 0.406 90 L N 2.069 123.230 121.223 -0.105 0.000 2.315 90 L HA 0.560 4.901 4.340 0.002 0.000 0.283 90 L C 0.394 177.072 176.870 -0.320 0.000 1.089 90 L CA 0.641 55.030 54.840 -0.752 0.000 0.833 90 L CB 0.439 41.860 42.059 -1.063 0.000 1.170 90 L HN 0.787 nan 8.230 nan 0.000 0.442 91 T N 2.295 116.683 114.554 -0.276 0.000 2.888 91 T HA 0.492 4.843 4.350 0.002 0.000 0.284 91 T C 0.016 174.622 174.700 -0.157 0.000 1.017 91 T CA -0.754 61.255 62.100 -0.151 0.000 1.022 91 T CB 1.457 70.276 68.868 -0.081 0.000 1.013 91 T HN 0.546 nan 8.240 nan 0.000 0.465 92 M N 3.030 122.564 119.600 -0.110 0.000 3.428 92 M HA 0.288 4.770 4.480 0.002 0.000 0.229 92 M C -0.185 176.077 176.300 -0.064 0.000 1.299 92 M CA -0.973 54.272 55.300 -0.092 0.000 1.405 92 M CB -1.040 31.514 32.600 -0.077 0.000 1.119 92 M HN 0.701 nan 8.290 nan 0.000 0.613 93 D N 2.519 122.883 120.400 -0.061 0.000 2.449 93 D HA 0.258 4.899 4.640 0.002 0.000 0.278 93 D C 1.397 177.677 176.300 -0.034 0.000 1.417 93 D CA 1.924 55.899 54.000 -0.041 0.000 1.192 93 D CB -0.171 40.609 40.800 -0.034 0.000 1.129 93 D HN 0.821 nan 8.370 nan 0.000 0.539 94 G N 4.550 113.331 108.800 -0.031 0.000 3.434 94 G HA2 -0.494 3.467 3.960 0.002 0.000 0.343 94 G HA3 -0.494 3.467 3.960 0.002 0.000 0.343 94 G C 1.297 176.181 174.900 -0.028 0.000 1.240 94 G CA 0.926 46.010 45.100 -0.026 0.000 0.996 94 G HN 0.546 nan 8.290 nan 0.000 0.650 95 K N 0.918 121.302 120.400 -0.025 0.000 1.975 95 K HA 0.053 4.374 4.320 0.002 0.000 0.217 95 K C 1.454 178.034 176.600 -0.033 0.000 1.037 95 K CA 1.586 57.858 56.287 -0.025 0.000 0.971 95 K CB -0.376 32.112 32.500 -0.020 0.000 0.749 95 K HN 0.640 nan 8.250 nan 0.000 0.444 96 Q N -0.107 119.672 119.800 -0.035 0.000 2.249 96 Q HA 0.449 4.790 4.340 0.002 0.000 0.226 96 Q C -0.790 175.169 176.000 -0.068 0.000 0.983 96 Q CA -0.423 55.353 55.803 -0.046 0.000 0.930 96 Q CB 0.984 29.700 28.738 -0.036 0.000 1.193 96 Q HN 0.344 nan 8.270 nan 0.000 0.508 97 A N 0.317 123.082 122.820 -0.093 0.000 2.301 97 A HA 0.800 5.121 4.320 0.002 0.000 0.312 97 A C -0.767 176.711 177.584 -0.176 0.000 1.182 97 A CA -0.011 51.936 52.037 -0.150 0.000 0.826 97 A CB 0.472 19.359 19.000 -0.187 0.000 1.134 97 A HN 0.715 nan 8.150 nan 0.000 0.501 98 A N 1.206 123.899 122.820 -0.212 0.000 2.556 98 A HA 0.687 5.009 4.320 0.002 0.000 0.294 98 A C -1.566 175.868 177.584 -0.250 0.000 1.091 98 A CA -0.579 51.350 52.037 -0.180 0.000 0.704 98 A CB 0.743 19.707 19.000 -0.060 0.000 1.300 98 A HN 0.865 nan 8.150 nan 0.000 0.406 99 W N 1.204 122.474 121.300 -0.050 0.000 2.331 99 W HA 0.664 5.325 4.660 0.002 0.000 0.306 99 W C 0.712 177.146 176.519 -0.142 0.000 1.162 99 W CA 0.087 57.375 57.345 -0.095 0.000 1.232 99 W CB 1.147 30.538 29.460 -0.114 0.000 1.235 99 W HN 0.648 nan 8.180 nan 0.000 0.479 100 R N 1.628 122.174 120.500 0.076 0.000 2.855 100 R HA 0.535 4.876 4.340 0.002 0.000 0.266 100 R C -1.554 174.671 176.300 -0.124 0.000 1.034 100 R CA -1.370 54.716 56.100 -0.023 0.000 0.944 100 R CB 1.657 31.976 30.300 0.031 0.000 1.219 100 R HN 0.160 nan 8.270 nan 0.000 0.474 101 F N 2.578 122.601 119.950 0.122 0.000 2.371 101 F HA 0.391 4.919 4.527 0.002 0.000 0.363 101 F C 0.575 176.464 175.800 0.148 0.000 1.122 101 F CA -0.775 57.310 58.000 0.141 0.000 1.129 101 F CB 0.740 39.782 39.000 0.071 0.000 1.173 101 F HN 0.272 nan 8.300 nan 0.000 0.489 102 I N 0.975 121.731 120.570 0.310 0.000 2.577 102 I HA 0.584 4.755 4.170 0.002 0.000 0.305 102 I C -0.039 176.248 176.117 0.283 0.000 0.986 102 I CA -1.104 60.322 61.300 0.209 0.000 1.189 102 I CB 1.557 39.569 38.000 0.021 0.000 1.355 102 I HN 0.493 nan 8.210 nan 0.000 0.476 103 R N 6.039 126.672 120.500 0.222 0.000 2.340 103 R HA 0.621 4.962 4.340 0.002 0.000 0.300 103 R C -0.983 175.276 176.300 -0.067 0.000 1.069 103 R CA -0.392 55.750 56.100 0.069 0.000 0.984 103 R CB 0.710 31.027 30.300 0.029 0.000 1.003 103 R HN 0.876 nan 8.270 nan 0.000 0.459 104 I N 0.284 120.805 120.570 -0.082 0.000 2.569 104 I HA 0.394 4.565 4.170 0.002 0.000 0.290 104 I C -1.243 174.892 176.117 0.030 0.000 1.088 104 I CA -1.305 59.973 61.300 -0.037 0.000 1.047 104 I CB 2.377 40.351 38.000 -0.043 0.000 1.237 104 I HN 0.500 nan 8.210 nan 0.000 0.421 105 D N 3.412 123.871 120.400 0.098 0.000 2.493 105 D HA 0.147 4.788 4.640 0.002 0.000 0.240 105 D C 0.563 176.798 176.300 -0.108 0.000 1.142 105 D CA 0.124 54.133 54.000 0.015 0.000 0.872 105 D CB 1.136 41.925 40.800 -0.017 0.000 1.173 105 D HN 0.737 nan 8.370 nan 0.000 0.467 106 T N -0.492 113.967 114.554 -0.159 0.000 3.016 106 T HA 0.514 4.865 4.350 0.002 0.000 0.271 106 T C -0.416 174.213 174.700 -0.119 0.000 0.968 106 T CA 0.334 62.361 62.100 -0.122 0.000 0.891 106 T CB 0.218 69.040 68.868 -0.076 0.000 1.149 106 T HN 0.601 nan 8.240 nan 0.000 0.524 107 A N -0.392 122.335 122.820 -0.156 0.000 2.544 107 A HA 0.595 4.916 4.320 0.002 0.000 0.291 107 A C -1.564 175.934 177.584 -0.144 0.000 1.055 107 A CA -0.654 51.308 52.037 -0.125 0.000 0.651 107 A CB 0.613 19.556 19.000 -0.096 0.000 1.296 107 A HN 0.237 nan 8.150 nan 0.000 0.431 108 c N 1.717 120.252 118.600 -0.108 0.000 2.340 108 c HA 0.834 5.405 4.570 0.002 0.000 0.323 108 c C -0.346 173.686 174.090 -0.098 0.000 1.260 108 c CA 0.255 56.522 56.329 -0.103 0.000 1.464 108 c CB -0.335 42.129 42.510 -0.076 0.000 2.156 108 c HN 1.723 nan 8.230 nan 0.000 0.476 109 V N 3.576 123.419 119.914 -0.118 0.000 3.102 109 V HA 0.747 4.868 4.120 0.002 0.000 0.312 109 V C -0.174 175.822 176.094 -0.163 0.000 1.135 109 V CA -0.721 61.504 62.300 -0.125 0.000 1.022 109 V CB 1.051 32.797 31.823 -0.127 0.000 1.056 109 V HN 0.939 nan 8.190 nan 0.000 0.436 110 c N 2.395 120.894 118.600 -0.170 0.000 2.350 110 c HA 0.819 5.390 4.570 0.002 0.000 0.348 110 c C 0.009 173.931 174.090 -0.279 0.000 1.260 110 c CA 0.016 56.213 56.329 -0.220 0.000 1.966 110 c CB 0.180 42.593 42.510 -0.162 0.000 2.380 110 c HN 0.853 nan 8.230 nan 0.000 0.535 111 V N 7.519 127.177 119.914 -0.426 0.000 2.417 111 V HA 0.482 4.603 4.120 0.002 0.000 0.291 111 V C -0.294 175.644 176.094 -0.260 0.000 1.024 111 V CA -0.572 61.483 62.300 -0.409 0.000 0.861 111 V CB 1.378 32.793 31.823 -0.679 0.000 0.985 111 V HN 0.659 nan 8.190 nan 0.000 0.436 112 L N 3.090 124.230 121.223 -0.139 0.000 2.344 112 L HA 0.678 5.019 4.340 0.002 0.000 0.272 112 L C 0.211 177.170 176.870 0.148 0.000 1.035 112 L CA 0.068 54.900 54.840 -0.013 0.000 0.807 112 L CB 1.681 43.623 42.059 -0.196 0.000 1.237 112 L HN 0.725 nan 8.230 nan 0.000 0.442 113 S N 1.921 117.795 115.700 0.291 0.000 2.736 113 S HA 0.389 4.860 4.470 0.002 0.000 0.285 113 S C -0.457 174.347 174.600 0.340 0.000 1.163 113 S CA -0.747 57.622 58.200 0.281 0.000 1.025 113 S CB 0.930 64.260 63.200 0.215 0.000 1.030 113 S HN 0.637 nan 8.310 nan 0.000 0.486 114 R N 3.617 124.300 120.500 0.306 0.000 2.449 114 R HA 0.166 4.507 4.340 0.002 0.000 0.296 114 R C 0.458 176.735 176.300 -0.038 0.000 1.047 114 R CA 0.037 56.149 56.100 0.021 0.000 1.018 114 R CB 0.460 30.664 30.300 -0.160 0.000 0.962 114 R HN 0.658 nan 8.270 nan 0.000 0.428 115 K N 0.000 120.343 120.400 -0.095 0.000 2.780 115 K HA 0.000 4.321 4.320 0.002 0.000 0.191 115 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 115 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543