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 1msn_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK AIGTVLVGPT PFNVIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.112 63.100 0.021 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 1.359 121.168 119.800 0.016 0.000 2.357 2 Q HA 0.613 4.953 4.340 0.000 0.000 0.266 2 Q C -1.181 174.828 176.000 0.016 0.000 1.021 2 Q CA -0.494 55.317 55.803 0.014 0.000 0.784 2 Q CB 0.756 29.505 28.738 0.017 0.000 1.243 2 Q HN 0.396 nan 8.270 nan 0.000 0.465 3 I N 4.448 125.023 120.570 0.008 0.000 2.304 3 I HA 0.217 4.388 4.170 0.000 0.000 0.291 3 I C 0.678 176.794 176.117 -0.002 0.000 1.018 3 I CA -0.638 60.669 61.300 0.011 0.000 1.260 3 I CB 1.339 39.343 38.000 0.006 0.000 1.390 3 I HN 0.675 nan 8.210 nan 0.000 0.475 4 T N 3.929 118.490 114.554 0.012 0.000 2.813 4 T HA 0.370 4.720 4.350 0.000 0.000 0.297 4 T C 0.502 175.168 174.700 -0.058 0.000 1.036 4 T CA -0.538 61.539 62.100 -0.038 0.000 1.044 4 T CB 1.250 70.135 68.868 0.029 0.000 0.993 4 T HN 0.480 nan 8.240 nan 0.000 0.535 5 L N 0.291 121.403 121.223 -0.185 0.000 3.017 5 L HA 0.317 4.657 4.340 0.000 0.000 0.255 5 L C 1.176 177.993 176.870 -0.088 0.000 1.247 5 L CA -0.563 54.197 54.840 -0.134 0.000 1.038 5 L CB -0.303 41.656 42.059 -0.166 0.000 1.380 5 L HN 0.790 nan 8.230 nan 0.000 0.548 6 W N 0.726 122.025 121.300 -0.001 0.000 2.374 6 W HA -0.092 4.568 4.660 -0.000 0.000 0.288 6 W C 1.192 177.712 176.519 0.002 0.000 1.218 6 W CA 0.396 57.740 57.345 -0.001 0.000 1.245 6 W CB 0.404 29.865 29.460 0.001 0.000 1.126 6 W HN -0.017 nan 8.180 nan 0.000 0.545 7 K N -0.304 120.234 120.400 0.230 0.000 2.409 7 K HA 0.355 4.675 4.320 0.000 0.000 0.252 7 K C -0.474 176.182 176.600 0.093 0.000 1.036 7 K CA -1.230 55.142 56.287 0.142 0.000 0.871 7 K CB 0.707 33.280 32.500 0.122 0.000 1.374 7 K HN -0.211 nan 8.250 nan 0.000 0.459 8 R N 2.103 122.654 120.500 0.084 0.000 2.522 8 R HA 0.070 4.410 4.340 0.000 0.000 0.284 8 R C -1.832 174.506 176.300 0.064 0.000 1.032 8 R CA -0.997 55.150 56.100 0.078 0.000 1.049 8 R CB -0.163 30.207 30.300 0.116 0.000 0.956 8 R HN 0.242 nan 8.270 nan 0.000 0.422 9 P HA 0.065 nan 4.420 nan 0.000 0.252 9 P C -0.789 176.533 177.300 0.036 0.000 1.727 9 P CA 0.200 63.321 63.100 0.034 0.000 1.134 9 P CB 0.217 31.928 31.700 0.018 0.000 1.876 10 L N 3.553 124.797 121.223 0.035 0.000 2.325 10 L HA 0.594 4.934 4.340 0.000 0.000 0.279 10 L C 0.823 177.700 176.870 0.012 0.000 1.054 10 L CA -0.959 53.895 54.840 0.023 0.000 0.804 10 L CB 1.737 43.804 42.059 0.013 0.000 1.200 10 L HN 0.137 nan 8.230 nan 0.000 0.436 11 V N -1.015 118.902 119.914 0.005 0.000 3.130 11 V HA 0.622 4.743 4.120 0.000 0.000 0.310 11 V C -0.273 175.819 176.094 -0.004 0.000 1.158 11 V CA -0.591 61.710 62.300 0.003 0.000 1.029 11 V CB 1.959 33.784 31.823 0.003 0.000 1.057 11 V HN 0.657 nan 8.190 nan 0.000 0.436 12 T N 4.260 118.813 114.554 -0.001 0.000 2.799 12 T HA 0.740 5.090 4.350 0.000 0.000 0.286 12 T C -0.050 174.649 174.700 -0.001 0.000 0.973 12 T CA -0.003 62.094 62.100 -0.006 0.000 1.035 12 T CB 0.736 69.601 68.868 -0.005 0.000 0.932 12 T HN 0.983 nan 8.240 nan 0.000 0.469 13 I N -0.420 120.147 120.570 -0.006 0.000 3.002 13 I HA 0.774 4.945 4.170 0.000 0.000 0.310 13 I C -0.813 175.301 176.117 -0.006 0.000 1.087 13 I CA -1.339 59.960 61.300 -0.001 0.000 1.017 13 I CB 2.347 40.345 38.000 -0.003 0.000 1.226 13 I HN 0.359 nan 8.210 nan 0.000 0.443 14 K N 4.175 124.573 120.400 -0.003 0.000 2.502 14 K HA 0.651 4.971 4.320 0.000 0.000 0.254 14 K C -1.860 174.733 176.600 -0.012 0.000 0.947 14 K CA -0.626 55.656 56.287 -0.009 0.000 0.834 14 K CB 1.966 34.464 32.500 -0.004 0.000 1.112 14 K HN 0.798 nan 8.250 nan 0.000 0.427 15 I N 2.596 123.152 120.570 -0.023 0.000 2.569 15 I HA 0.386 4.556 4.170 0.000 0.000 0.290 15 I C 0.410 176.501 176.117 -0.044 0.000 1.088 15 I CA 0.015 61.295 61.300 -0.032 0.000 1.047 15 I CB 1.759 39.735 38.000 -0.040 0.000 1.237 15 I HN 0.877 nan 8.210 nan 0.000 0.421 16 G N 4.708 113.481 108.800 -0.047 0.000 2.283 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.280 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.280 16 G C 1.048 175.925 174.900 -0.037 0.000 1.029 16 G CA 0.568 45.637 45.100 -0.052 0.000 0.840 16 G HN 2.072 nan 8.290 nan 0.000 0.505 17 G N -2.080 106.705 108.800 -0.026 0.000 2.184 17 G HA2 -0.288 3.673 3.960 0.000 0.000 0.264 17 G HA3 -0.288 3.673 3.960 0.000 0.000 0.264 17 G C 0.330 175.217 174.900 -0.022 0.000 0.975 17 G CA 1.227 46.315 45.100 -0.020 0.000 0.642 17 G HN 1.143 nan 8.290 nan 0.000 0.536 18 Q N -0.455 119.328 119.800 -0.028 0.000 2.235 18 Q HA 0.716 5.056 4.340 0.000 0.000 0.256 18 Q C 0.128 176.112 176.000 -0.026 0.000 0.951 18 Q CA -0.679 55.106 55.803 -0.029 0.000 0.890 18 Q CB 1.776 30.492 28.738 -0.037 0.000 1.279 18 Q HN 0.341 nan 8.270 nan 0.000 0.444 19 L N 2.220 123.429 121.223 -0.024 0.000 2.307 19 L HA 0.512 4.852 4.340 0.000 0.000 0.282 19 L C -0.214 176.640 176.870 -0.028 0.000 1.051 19 L CA -0.233 54.594 54.840 -0.022 0.000 0.804 19 L CB 0.859 42.907 42.059 -0.018 0.000 1.197 19 L HN 0.466 nan 8.230 nan 0.000 0.431 20 K N 1.971 122.354 120.400 -0.028 0.000 2.536 20 K HA 0.347 4.668 4.320 0.000 0.000 0.269 20 K C -1.345 175.234 176.600 -0.035 0.000 0.965 20 K CA -0.877 55.389 56.287 -0.036 0.000 0.860 20 K CB 2.908 35.385 32.500 -0.038 0.000 1.423 20 K HN 0.484 nan 8.250 nan 0.000 0.438 21 E N 1.103 121.274 120.200 -0.049 0.000 2.216 21 E HA 0.607 4.957 4.350 0.000 0.000 0.279 21 E C -1.529 175.040 176.600 -0.051 0.000 0.997 21 E CA -0.586 55.783 56.400 -0.051 0.000 0.817 21 E CB 1.400 31.057 29.700 -0.072 0.000 1.096 21 E HN 0.623 nan 8.360 nan 0.000 0.393 22 A N 3.809 126.612 122.820 -0.028 0.000 2.556 22 A HA 0.512 4.832 4.320 0.000 0.000 0.294 22 A C -1.803 175.792 177.584 0.020 0.000 1.091 22 A CA -0.801 51.232 52.037 -0.006 0.000 0.704 22 A CB 1.414 20.415 19.000 0.001 0.000 1.300 22 A HN 0.569 nan 8.150 nan 0.000 0.406 23 L N 1.601 122.860 121.223 0.059 0.000 2.264 23 L HA 0.540 4.881 4.340 0.000 0.000 0.289 23 L C -0.711 176.189 176.870 0.049 0.000 1.044 23 L CA -0.279 54.610 54.840 0.082 0.000 0.807 23 L CB 0.671 42.834 42.059 0.174 0.000 1.192 23 L HN 0.591 nan 8.230 nan 0.000 0.425 24 L N 5.046 126.286 121.223 0.030 0.000 2.456 24 L HA 0.207 4.547 4.340 0.000 0.000 0.277 24 L C -0.386 176.490 176.870 0.010 0.000 1.124 24 L CA 0.118 54.965 54.840 0.011 0.000 0.880 24 L CB 0.080 42.140 42.059 0.000 0.000 1.192 24 L HN 0.612 nan 8.230 nan 0.000 0.463 25 D N 1.888 122.292 120.400 0.006 0.000 2.454 25 D HA 0.117 4.757 4.640 0.000 0.000 0.247 25 D C 1.159 177.452 176.300 -0.011 0.000 1.129 25 D CA -0.447 53.551 54.000 -0.003 0.000 0.877 25 D CB 1.417 42.218 40.800 0.001 0.000 1.082 25 D HN 0.554 nan 8.370 nan 0.000 0.537 26 T N -0.134 114.409 114.554 -0.017 0.000 3.007 26 T HA 0.014 4.364 4.350 0.000 0.000 0.270 26 T C 1.785 176.472 174.700 -0.021 0.000 1.107 26 T CA 0.724 62.814 62.100 -0.017 0.000 1.118 26 T CB 0.004 68.861 68.868 -0.018 0.000 0.889 26 T HN 0.312 nan 8.240 nan 0.000 0.506 27 G N 0.885 109.668 108.800 -0.029 0.000 2.712 27 G HA2 0.441 4.401 3.960 0.000 0.000 0.212 27 G HA3 0.441 4.401 3.960 0.000 0.000 0.212 27 G C 0.534 175.414 174.900 -0.033 0.000 1.142 27 G CA 0.071 45.150 45.100 -0.036 0.000 0.789 27 G HN 0.824 nan 8.290 nan 0.000 0.535 28 A N 0.553 123.358 122.820 -0.025 0.000 2.260 28 A HA 0.501 4.822 4.320 0.000 0.000 0.308 28 A C 0.798 178.376 177.584 -0.010 0.000 1.254 28 A CA -0.444 51.581 52.037 -0.021 0.000 0.874 28 A CB 0.712 19.704 19.000 -0.013 0.000 1.153 28 A HN 0.063 nan 8.150 nan 0.000 0.527 29 D N 1.030 121.425 120.400 -0.008 0.000 2.117 29 D HA -0.060 4.580 4.640 0.000 0.000 0.197 29 D C 0.134 176.440 176.300 0.009 0.000 0.987 29 D CA 1.588 55.589 54.000 0.002 0.000 0.829 29 D CB 0.291 41.094 40.800 0.005 0.000 0.961 29 D HN 0.623 nan 8.370 nan 0.000 0.460 30 D N -0.894 119.513 120.400 0.012 0.000 2.533 30 D HA 0.256 4.896 4.640 0.000 0.000 0.247 30 D C -0.477 175.835 176.300 0.020 0.000 1.056 30 D CA -0.345 53.667 54.000 0.021 0.000 1.054 30 D CB 1.846 42.665 40.800 0.032 0.000 1.400 30 D HN -0.243 nan 8.370 nan 0.000 0.533 31 T N 0.538 115.108 114.554 0.026 0.000 2.806 31 T HA 0.462 4.812 4.350 0.000 0.000 0.290 31 T C -0.121 174.597 174.700 0.031 0.000 0.966 31 T CA -0.445 61.670 62.100 0.025 0.000 1.060 31 T CB 0.946 69.828 68.868 0.023 0.000 0.927 31 T HN 0.034 nan 8.240 nan 0.000 0.485 32 V N 5.049 124.979 119.914 0.028 0.000 2.588 32 V HA 0.556 4.677 4.120 0.000 0.000 0.304 32 V C -0.609 175.500 176.094 0.023 0.000 1.042 32 V CA -0.935 61.383 62.300 0.029 0.000 0.877 32 V CB 1.742 33.583 31.823 0.029 0.000 0.996 32 V HN 0.715 nan 8.190 nan 0.000 0.425 33 I N 2.878 123.455 120.570 0.011 0.000 2.689 33 I HA 0.434 4.605 4.170 0.000 0.000 0.299 33 I C 0.518 176.628 176.117 -0.012 0.000 1.059 33 I CA -0.676 60.621 61.300 -0.004 0.000 1.055 33 I CB 2.272 40.257 38.000 -0.026 0.000 1.243 33 I HN 0.906 nan 8.210 nan 0.000 0.425 34 E N 4.011 124.201 120.200 -0.015 0.000 2.442 34 E HA 0.019 4.369 4.350 0.000 0.000 0.260 34 E C -0.531 176.047 176.600 -0.038 0.000 1.148 34 E CA -0.493 55.895 56.400 -0.020 0.000 0.976 34 E CB 0.551 30.236 29.700 -0.024 0.000 0.967 34 E HN 0.307 nan 8.360 nan 0.000 0.454 35 E N 1.449 121.626 120.200 -0.039 0.000 2.652 35 E HA -0.031 4.319 4.350 0.000 0.000 0.255 35 E C 0.155 176.715 176.600 -0.065 0.000 0.952 35 E CA 0.905 57.272 56.400 -0.055 0.000 0.947 35 E CB 0.105 29.776 29.700 -0.047 0.000 0.912 35 E HN 0.527 nan 8.360 nan 0.000 0.489 36 M N -0.647 118.899 119.600 -0.090 0.000 2.895 36 M HA 0.333 4.813 4.480 0.000 0.000 0.271 36 M C -0.823 175.397 176.300 -0.132 0.000 1.174 36 M CA -0.920 54.321 55.300 -0.098 0.000 0.816 36 M CB 1.879 34.418 32.600 -0.102 0.000 1.647 36 M HN 0.113 nan 8.290 nan 0.000 0.506 37 S N 1.008 116.638 115.700 -0.117 0.000 2.480 37 S HA 0.810 5.281 4.470 0.000 0.000 0.286 37 S C -1.102 173.385 174.600 -0.188 0.000 1.180 37 S CA -0.603 57.525 58.200 -0.120 0.000 1.075 37 S CB 0.428 63.594 63.200 -0.057 0.000 0.996 37 S HN 0.609 nan 8.310 nan 0.000 0.487 38 L N 4.888 125.939 121.223 -0.288 0.000 2.388 38 L HA 0.546 4.886 4.340 0.000 0.000 0.264 38 L C -2.293 174.506 176.870 -0.117 0.000 0.998 38 L CA -2.267 52.351 54.840 -0.370 0.000 0.817 38 L CB 2.390 43.904 42.059 -0.909 0.000 1.338 38 L HN 0.523 nan 8.230 nan 0.000 0.414 39 P HA 0.450 nan 4.420 nan 0.000 0.274 39 P C -0.036 177.400 177.300 0.228 0.000 1.237 39 P CA 0.202 63.364 63.100 0.103 0.000 0.793 39 P CB 0.907 32.641 31.700 0.056 0.000 0.977 40 G N 0.709 109.640 108.800 0.219 0.000 2.728 40 G HA2 -0.152 3.808 3.960 0.000 0.000 0.294 40 G HA3 -0.152 3.808 3.960 0.000 0.000 0.294 40 G C -0.781 174.278 174.900 0.265 0.000 1.342 40 G CA -0.891 44.341 45.100 0.219 0.000 0.866 40 G HN 0.628 nan 8.290 nan 0.000 0.534 41 R N -0.394 120.184 120.500 0.130 0.000 2.577 41 R HA 0.662 5.002 4.340 0.000 0.000 0.269 41 R C 0.301 176.550 176.300 -0.084 0.000 1.084 41 R CA 0.270 56.360 56.100 -0.017 0.000 1.163 41 R CB 0.878 31.117 30.300 -0.102 0.000 1.100 41 R HN 0.834 nan 8.270 nan 0.000 0.547 42 W N -0.125 120.972 121.300 -0.339 0.000 3.074 42 W HA 0.481 5.142 4.660 0.002 0.000 0.332 42 W C -1.652 174.697 176.519 -0.283 0.000 1.253 42 W CA -1.090 55.929 57.345 -0.543 0.000 1.180 42 W CB 0.819 29.567 29.460 -1.186 0.000 1.445 42 W HN 0.556 nan 8.180 nan 0.000 0.573 43 K N 0.700 121.129 120.400 0.048 0.000 2.469 43 K HA 0.670 4.990 4.320 0.000 0.000 0.254 43 K C -3.057 173.698 176.600 0.259 0.000 0.939 43 K CA -1.905 54.381 56.287 -0.002 0.000 0.812 43 K CB 2.597 35.061 32.500 -0.060 0.000 1.301 43 K HN -0.085 nan 8.250 nan 0.000 0.433 44 P HA 0.136 nan 4.420 nan 0.000 0.272 44 P C -1.363 176.017 177.300 0.133 0.000 1.223 44 P CA -0.340 62.903 63.100 0.238 0.000 0.784 44 P CB 0.646 32.462 31.700 0.194 0.000 0.923 45 K N 1.492 121.964 120.400 0.119 0.000 2.568 45 K HA 0.531 4.851 4.320 0.000 0.000 0.273 45 K C -1.570 175.094 176.600 0.107 0.000 0.951 45 K CA -0.655 55.691 56.287 0.098 0.000 0.854 45 K CB 1.245 33.802 32.500 0.096 0.000 1.424 45 K HN 0.274 nan 8.250 nan 0.000 0.427 46 M N 5.012 124.686 119.600 0.123 0.000 2.311 46 M HA 0.462 4.942 4.480 0.000 0.000 0.325 46 M C -0.501 175.968 176.300 0.282 0.000 1.061 46 M CA -0.746 54.668 55.300 0.190 0.000 0.957 46 M CB 1.096 33.784 32.600 0.147 0.000 1.646 46 M HN 0.617 nan 8.290 nan 0.000 0.434 47 I N -0.305 120.422 120.570 0.262 0.000 2.608 47 I HA 1.014 5.184 4.170 0.000 0.000 0.295 47 I C -0.233 175.786 176.117 -0.164 0.000 1.049 47 I CA -0.752 60.616 61.300 0.114 0.000 1.063 47 I CB 2.370 40.387 38.000 0.030 0.000 1.248 47 I HN 0.643 nan 8.210 nan 0.000 0.424 48 G N 2.242 110.635 108.800 -0.678 0.000 2.574 48 G HA2 0.835 4.796 3.960 0.000 0.000 0.299 48 G HA3 0.835 4.796 3.960 0.000 0.000 0.299 48 G C -0.819 173.699 174.900 -0.636 0.000 1.298 48 G CA -0.527 43.808 45.100 -1.275 0.000 0.952 48 G HN 1.126 nan 8.290 nan 0.000 0.477 49 G N -0.649 107.870 108.800 -0.469 0.000 2.677 49 G HA2 0.432 4.392 3.960 0.000 0.000 0.283 49 G HA3 0.432 4.392 3.960 0.000 0.000 0.283 49 G C -0.917 173.868 174.900 -0.191 0.000 1.221 49 G CA -0.782 44.162 45.100 -0.260 0.000 0.851 49 G HN 0.575 nan 8.290 nan 0.000 0.504 50 I N 2.027 122.517 120.570 -0.133 0.000 2.668 50 I HA 0.298 4.468 4.170 0.000 0.000 0.285 50 I C 1.705 177.772 176.117 -0.084 0.000 1.168 50 I CA 2.194 63.436 61.300 -0.096 0.000 1.424 50 I CB 0.002 37.949 38.000 -0.089 0.000 1.377 50 I HN 1.526 nan 8.210 nan 0.000 0.560 51 G N 4.116 112.883 108.800 -0.054 0.000 2.213 51 G HA2 -0.033 3.927 3.960 0.000 0.000 0.236 51 G HA3 -0.033 3.927 3.960 0.000 0.000 0.236 51 G C 0.595 175.492 174.900 -0.005 0.000 0.991 51 G CA 0.049 45.132 45.100 -0.029 0.000 0.629 51 G HN 1.628 nan 8.290 nan 0.000 0.517 52 G N -1.335 107.447 108.800 -0.030 0.000 2.342 52 G HA2 0.396 4.356 3.960 0.000 0.000 0.220 52 G HA3 0.396 4.356 3.960 0.000 0.000 0.220 52 G C -0.570 174.305 174.900 -0.043 0.000 1.243 52 G CA -0.145 44.990 45.100 0.059 0.000 1.083 52 G HN 1.114 nan 8.290 nan 0.000 0.500 53 F N 0.761 120.712 119.950 0.001 0.000 2.470 53 F HA 0.822 5.349 4.527 0.000 0.000 0.329 53 F C 1.050 176.855 175.800 0.007 0.000 1.072 53 F CA -0.471 57.532 58.000 0.005 0.000 0.989 53 F CB 1.775 40.779 39.000 0.007 0.000 1.193 53 F HN 0.648 nan 8.300 nan 0.000 0.481 54 I N -0.734 119.946 120.570 0.183 0.000 2.828 54 I HA 0.567 4.737 4.170 0.000 0.000 0.302 54 I C -1.094 175.095 176.117 0.120 0.000 1.101 54 I CA -1.131 60.237 61.300 0.114 0.000 1.031 54 I CB 2.242 40.277 38.000 0.058 0.000 1.231 54 I HN 0.474 nan 8.210 nan 0.000 0.427 55 K N 4.212 124.664 120.400 0.087 0.000 2.172 55 K HA 0.687 5.007 4.320 0.000 0.000 0.276 55 K C -0.871 175.762 176.600 0.054 0.000 1.013 55 K CA -0.551 55.783 56.287 0.078 0.000 0.913 55 K CB 1.582 34.120 32.500 0.063 0.000 1.055 55 K HN 0.695 nan 8.250 nan 0.000 0.461 56 V N 0.569 120.520 119.914 0.061 0.000 3.160 56 V HA 0.622 4.742 4.120 0.000 0.000 0.310 56 V C -1.057 175.062 176.094 0.043 0.000 1.181 56 V CA -1.280 61.043 62.300 0.040 0.000 1.047 56 V CB 1.796 33.652 31.823 0.056 0.000 1.068 56 V HN 0.783 nan 8.190 nan 0.000 0.441 57 R N 1.617 122.118 120.500 0.002 0.000 2.294 57 R HA 0.485 4.825 4.340 0.000 0.000 0.319 57 R C -0.671 175.697 176.300 0.114 0.000 0.984 57 R CA -0.456 55.633 56.100 -0.019 0.000 0.861 57 R CB 1.852 31.891 30.300 -0.435 0.000 1.104 57 R HN 0.906 nan 8.270 nan 0.000 0.451 58 Q N 3.464 123.338 119.800 0.123 0.000 2.303 58 Q HA 0.207 4.547 4.340 0.000 0.000 0.257 58 Q C -1.464 174.575 176.000 0.065 0.000 0.941 58 Q CA -0.400 55.483 55.803 0.133 0.000 0.931 58 Q CB 0.738 29.539 28.738 0.105 0.000 1.215 58 Q HN 0.502 nan 8.270 nan 0.000 0.437 59 Y N 2.334 122.710 120.300 0.127 0.000 2.364 59 Y HA 0.349 4.899 4.550 0.000 0.000 0.340 59 Y C -0.281 175.668 175.900 0.082 0.000 0.975 59 Y CA -0.854 57.322 58.100 0.126 0.000 1.089 59 Y CB 1.670 40.190 38.460 0.101 0.000 1.192 59 Y HN 0.613 nan 8.280 nan 0.000 0.454 60 D N 1.625 122.147 120.400 0.203 0.000 2.326 60 D HA 0.222 4.862 4.640 0.000 0.000 0.251 60 D C -0.391 175.981 176.300 0.120 0.000 1.023 60 D CA -0.444 53.634 54.000 0.130 0.000 0.966 60 D CB 1.173 42.023 40.800 0.083 0.000 1.156 60 D HN 0.588 nan 8.370 nan 0.000 0.494 61 Q N -0.373 119.477 119.800 0.084 0.000 2.453 61 Q HA -0.169 4.171 4.340 0.000 0.000 0.294 61 Q C -0.480 175.560 176.000 0.067 0.000 1.295 61 Q CA 0.382 56.225 55.803 0.067 0.000 0.853 61 Q CB -0.958 27.816 28.738 0.059 0.000 1.193 61 Q HN 0.342 nan 8.270 nan 0.000 0.461 62 I N 1.119 121.729 120.570 0.067 0.000 2.385 62 I HA 0.336 4.506 4.170 0.000 0.000 0.294 62 I C 0.819 176.953 176.117 0.028 0.000 0.988 62 I CA -0.588 60.739 61.300 0.045 0.000 1.265 62 I CB 1.100 39.120 38.000 0.035 0.000 1.388 62 I HN 0.158 nan 8.210 nan 0.000 0.480 63 I N 6.927 127.507 120.570 0.018 0.000 2.353 63 I HA 0.404 4.575 4.170 0.000 0.000 0.293 63 I C -0.010 176.112 176.117 0.008 0.000 0.992 63 I CA -0.280 61.029 61.300 0.016 0.000 1.268 63 I CB 1.120 39.129 38.000 0.015 0.000 1.387 63 I HN 0.313 nan 8.210 nan 0.000 0.478 64 I N 5.184 125.762 120.570 0.014 0.000 2.647 64 I HA 0.320 4.490 4.170 0.000 0.000 0.295 64 I C -0.459 175.671 176.117 0.022 0.000 1.078 64 I CA -0.646 60.661 61.300 0.011 0.000 1.048 64 I CB 2.482 40.487 38.000 0.008 0.000 1.239 64 I HN 0.570 nan 8.210 nan 0.000 0.421 65 E N 6.364 126.575 120.200 0.019 0.000 2.151 65 E HA 0.611 4.961 4.350 0.000 0.000 0.275 65 E C -1.421 175.200 176.600 0.036 0.000 0.936 65 E CA -0.557 55.862 56.400 0.032 0.000 0.777 65 E CB 1.957 31.669 29.700 0.021 0.000 1.108 65 E HN 0.533 nan 8.360 nan 0.000 0.401 66 I N 4.538 125.145 120.570 0.060 0.000 2.548 66 I HA 0.228 4.398 4.170 0.000 0.000 0.287 66 I C -0.904 175.268 176.117 0.091 0.000 1.103 66 I CA -0.627 60.703 61.300 0.050 0.000 1.049 66 I CB 0.958 38.969 38.000 0.019 0.000 1.232 66 I HN 0.797 nan 8.210 nan 0.000 0.429 67 C N 6.135 125.482 119.300 0.079 0.000 3.899 67 C HA -0.130 4.330 4.460 0.000 0.000 0.297 67 C C 1.559 176.701 174.990 0.253 0.000 1.371 67 C CA 0.919 60.007 59.018 0.116 0.000 2.088 67 C CB -2.776 25.001 27.740 0.063 0.000 1.346 67 C HN 1.511 nan 8.230 nan 0.000 0.658 68 G N -0.636 108.254 108.800 0.150 0.000 2.168 68 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 68 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 68 G C -0.287 174.604 174.900 -0.014 0.000 0.977 68 G CA 0.980 46.121 45.100 0.068 0.000 0.659 68 G HN 0.936 nan 8.290 nan 0.000 0.533 69 H N -0.413 118.659 119.070 0.003 0.000 2.621 69 H HA 0.696 5.252 4.556 0.000 0.000 0.360 69 H C 0.051 175.381 175.328 0.004 0.000 1.163 69 H CA -0.549 55.502 56.048 0.004 0.000 1.194 69 H CB 1.267 31.032 29.762 0.005 0.000 1.649 69 H HN 0.130 nan 8.280 nan 0.000 0.532 70 K N 1.509 121.974 120.400 0.109 0.000 2.367 70 K HA 0.709 5.029 4.320 0.000 0.000 0.263 70 K C -1.036 175.605 176.600 0.068 0.000 1.000 70 K CA -0.672 55.654 56.287 0.064 0.000 0.891 70 K CB 1.754 34.272 32.500 0.030 0.000 1.117 70 K HN 0.650 nan 8.250 nan 0.000 0.443 71 A N 3.530 126.384 122.820 0.057 0.000 2.340 71 A HA 0.765 5.086 4.320 0.000 0.000 0.331 71 A C -0.877 176.727 177.584 0.034 0.000 1.140 71 A CA -0.746 51.319 52.037 0.046 0.000 0.801 71 A CB 0.581 19.604 19.000 0.039 0.000 1.234 71 A HN 0.582 nan 8.150 nan 0.000 0.469 72 I N 0.590 121.180 120.570 0.033 0.000 2.545 72 I HA 0.806 4.976 4.170 0.000 0.000 0.292 72 I C 0.607 176.744 176.117 0.034 0.000 1.040 72 I CA 0.198 61.517 61.300 0.032 0.000 1.068 72 I CB 2.005 40.023 38.000 0.031 0.000 1.251 72 I HN 1.077 nan 8.210 nan 0.000 0.424 73 G N 2.455 111.278 108.800 0.039 0.000 2.325 73 G HA2 0.350 4.310 3.960 0.000 0.000 0.295 73 G HA3 0.350 4.310 3.960 0.000 0.000 0.295 73 G C -1.301 173.633 174.900 0.058 0.000 1.274 73 G CA -0.729 44.397 45.100 0.044 0.000 0.857 73 G HN 0.439 nan 8.290 nan 0.000 0.499 74 T N 0.116 114.707 114.554 0.062 0.000 2.919 74 T HA 0.509 4.859 4.350 0.000 0.000 0.302 74 T C -0.135 174.614 174.700 0.082 0.000 1.031 74 T CA 0.095 62.245 62.100 0.084 0.000 1.127 74 T CB 1.276 70.191 68.868 0.077 0.000 0.952 74 T HN 0.704 nan 8.240 nan 0.000 0.540 75 V N 4.555 124.537 119.914 0.113 0.000 2.638 75 V HA 0.423 4.544 4.120 0.000 0.000 0.306 75 V C -0.375 175.804 176.094 0.142 0.000 1.052 75 V CA -0.898 61.456 62.300 0.090 0.000 0.885 75 V CB 1.784 33.632 31.823 0.041 0.000 0.999 75 V HN 0.700 nan 8.190 nan 0.000 0.424 76 L N 4.950 126.235 121.223 0.103 0.000 2.295 76 L HA 0.677 5.017 4.340 0.000 0.000 0.285 76 L C -0.629 176.290 176.870 0.082 0.000 1.035 76 L CA -0.775 54.136 54.840 0.117 0.000 0.806 76 L CB 1.748 43.856 42.059 0.082 0.000 1.214 76 L HN 0.337 nan 8.230 nan 0.000 0.426 77 V N 2.298 122.271 119.914 0.099 0.000 2.417 77 V HA 0.927 5.047 4.120 0.000 0.000 0.291 77 V C 0.422 176.518 176.094 0.003 0.000 1.024 77 V CA -0.220 62.096 62.300 0.027 0.000 0.861 77 V CB 1.278 33.097 31.823 -0.007 0.000 0.985 77 V HN 1.008 nan 8.190 nan 0.000 0.436 78 G N 4.865 113.661 108.800 -0.007 0.000 2.427 78 G HA2 0.466 4.426 3.960 0.000 0.000 0.306 78 G HA3 0.466 4.426 3.960 0.000 0.000 0.306 78 G C -3.088 171.811 174.900 -0.001 0.000 1.280 78 G CA -0.516 44.579 45.100 -0.009 0.000 0.837 78 G HN 0.400 nan 8.290 nan 0.000 0.482 79 P HA 0.179 nan 4.420 nan 0.000 0.225 79 P C 0.193 177.509 177.300 0.026 0.000 1.768 79 P CA 0.296 63.404 63.100 0.013 0.000 0.943 79 P CB -0.138 31.570 31.700 0.014 0.000 1.936 80 T N 1.395 115.968 114.554 0.031 0.000 2.897 80 T HA 0.280 4.631 4.350 0.000 0.000 0.294 80 T C -1.343 173.408 174.700 0.086 0.000 1.004 80 T CA -1.563 60.568 62.100 0.051 0.000 1.106 80 T CB 0.635 69.535 68.868 0.052 0.000 0.949 80 T HN 0.004 nan 8.240 nan 0.000 0.520 81 P HA 0.189 nan 4.420 nan 0.000 0.222 81 P C -0.563 177.001 177.300 0.441 0.000 1.153 81 P CA 0.615 63.851 63.100 0.227 0.000 0.798 81 P CB 0.191 32.008 31.700 0.195 0.000 0.796 82 F N -0.793 119.147 119.950 -0.016 0.000 2.565 82 F HA 0.340 4.867 4.527 -0.001 0.000 0.313 82 F C 0.250 176.040 175.800 -0.016 0.000 1.091 82 F CA -1.649 56.342 58.000 -0.015 0.000 0.915 82 F CB 0.872 39.863 39.000 -0.015 0.000 1.208 82 F HN -0.366 nan 8.300 nan 0.000 0.453 83 N N 2.116 120.872 118.700 0.094 0.000 2.430 83 N HA 0.431 5.171 4.740 0.000 0.000 0.265 83 N C -0.950 174.610 175.510 0.083 0.000 1.100 83 N CA -0.032 53.049 53.050 0.052 0.000 0.961 83 N CB 1.498 39.982 38.487 -0.006 0.000 1.075 83 N HN 0.401 nan 8.380 nan 0.000 0.478 84 V N 0.143 120.099 119.914 0.070 0.000 2.656 84 V HA 0.545 4.665 4.120 0.000 0.000 0.307 84 V C -0.296 175.818 176.094 0.032 0.000 1.051 84 V CA -0.999 61.338 62.300 0.061 0.000 0.893 84 V CB 1.970 33.827 31.823 0.057 0.000 0.999 84 V HN 0.261 nan 8.190 nan 0.000 0.426 85 I N 4.650 125.235 120.570 0.025 0.000 2.297 85 I HA 0.591 4.761 4.170 0.000 0.000 0.291 85 I C 1.088 177.211 176.117 0.010 0.000 1.033 85 I CA 0.358 61.666 61.300 0.013 0.000 1.253 85 I CB 0.632 38.636 38.000 0.006 0.000 1.396 85 I HN 0.966 nan 8.210 nan 0.000 0.476 86 G N 5.825 114.631 108.800 0.010 0.000 2.537 86 G HA2 0.343 4.303 3.960 0.000 0.000 0.297 86 G HA3 0.343 4.303 3.960 0.000 0.000 0.297 86 G C 0.949 175.851 174.900 0.004 0.000 1.310 86 G CA -0.518 44.586 45.100 0.006 0.000 1.027 86 G HN 0.582 nan 8.290 nan 0.000 0.505 87 R N 0.153 120.654 120.500 0.002 0.000 2.105 87 R HA -0.158 4.182 4.340 0.000 0.000 0.239 87 R C 2.427 178.731 176.300 0.006 0.000 1.135 87 R CA 1.555 57.656 56.100 0.002 0.000 0.967 87 R CB -0.246 30.056 30.300 0.003 0.000 0.861 87 R HN 0.724 nan 8.270 nan 0.000 0.442 88 N N 1.258 119.964 118.700 0.011 0.000 2.272 88 N HA -0.202 4.539 4.740 0.000 0.000 0.185 88 N C 1.501 177.020 175.510 0.015 0.000 1.014 88 N CA 1.527 54.586 53.050 0.016 0.000 0.870 88 N CB -0.232 38.269 38.487 0.023 0.000 0.975 88 N HN 0.318 nan 8.380 nan 0.000 0.433 89 L N -0.343 120.886 121.223 0.011 0.000 2.470 89 L HA 0.229 4.570 4.340 0.000 0.000 0.219 89 L C 2.409 179.277 176.870 -0.003 0.000 1.071 89 L CA -0.035 54.810 54.840 0.009 0.000 0.850 89 L CB -0.094 41.971 42.059 0.010 0.000 1.040 89 L HN -0.016 nan 8.230 nan 0.000 0.475 90 L N 0.244 121.462 121.223 -0.008 0.000 2.079 90 L HA -0.193 4.147 4.340 0.000 0.000 0.210 90 L C 2.818 179.676 176.870 -0.020 0.000 1.081 90 L CA 1.979 56.806 54.840 -0.020 0.000 0.752 90 L CB -1.006 41.043 42.059 -0.016 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.595 110.955 114.554 -0.007 0.000 2.746 91 T HA -0.203 4.148 4.350 0.000 0.000 0.267 91 T C 1.826 176.526 174.700 0.000 0.000 1.039 91 T CA 0.757 62.856 62.100 -0.002 0.000 1.142 91 T CB -0.268 68.603 68.868 0.005 0.000 0.866 91 T HN 0.233 nan 8.240 nan 0.000 0.444 92 Q N 1.492 121.294 119.800 0.005 0.000 2.226 92 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 92 Q C 2.329 178.341 176.000 0.021 0.000 0.975 92 Q CA 1.126 56.940 55.803 0.017 0.000 0.866 92 Q CB -0.548 28.204 28.738 0.024 0.000 0.915 92 Q HN 0.911 nan 8.270 nan 0.000 0.440 93 I N -4.357 116.199 120.570 -0.022 0.000 3.904 93 I HA 0.404 4.574 4.170 0.000 0.000 0.333 93 I C 0.714 176.778 176.117 -0.088 0.000 1.361 93 I CA 0.345 61.593 61.300 -0.086 0.000 1.116 93 I CB -0.094 37.749 38.000 -0.261 0.000 1.028 93 I HN 0.079 nan 8.210 nan 0.000 0.398 94 G N 1.613 110.394 108.800 -0.031 0.000 2.246 94 G HA2 -0.251 3.709 3.960 0.000 0.000 0.273 94 G HA3 -0.251 3.709 3.960 0.000 0.000 0.273 94 G C 0.117 174.998 174.900 -0.032 0.000 1.055 94 G CA 0.018 45.107 45.100 -0.018 0.000 0.851 94 G HN 0.538 nan 8.290 nan 0.000 0.500 95 C N 1.101 120.376 119.300 -0.041 0.000 2.593 95 C HA 0.776 5.237 4.460 0.000 0.000 0.409 95 C C 1.085 176.066 174.990 -0.015 0.000 1.304 95 C CA 0.598 59.594 59.018 -0.036 0.000 2.007 95 C CB 0.039 27.755 27.740 -0.040 0.000 2.614 95 C HN 0.978 nan 8.230 nan 0.000 0.585 96 T N 1.801 116.351 114.554 -0.007 0.000 2.896 96 T HA 0.675 5.025 4.350 0.000 0.000 0.297 96 T C -0.981 173.730 174.700 0.019 0.000 1.108 96 T CA -0.761 61.343 62.100 0.006 0.000 1.004 96 T CB 0.790 69.661 68.868 0.005 0.000 1.159 96 T HN 0.442 nan 8.240 nan 0.000 0.499 97 L N 1.932 123.181 121.223 0.042 0.000 2.309 97 L HA 0.626 4.966 4.340 0.000 0.000 0.282 97 L C -0.544 176.399 176.870 0.121 0.000 1.036 97 L CA -0.818 54.069 54.840 0.078 0.000 0.806 97 L CB 1.263 43.381 42.059 0.097 0.000 1.220 97 L HN 0.755 nan 8.230 nan 0.000 0.429 98 N N 2.898 121.688 118.700 0.151 0.000 2.260 98 N HA 0.763 5.503 4.740 0.000 0.000 0.293 98 N C -1.220 174.449 175.510 0.264 0.000 1.058 98 N CA -0.504 52.624 53.050 0.130 0.000 0.824 98 N CB 2.186 40.694 38.487 0.036 0.000 1.551 98 N HN 0.415 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.929 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574