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 1nh0_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.123 63.100 0.038 0.000 0.800 1 P CB 0.000 31.728 31.700 0.046 0.000 0.726 2 Q N 0.760 120.577 119.800 0.028 0.000 2.333 2 Q HA 0.652 4.992 4.340 -0.000 0.000 0.265 2 Q C -1.000 175.020 176.000 0.033 0.000 0.989 2 Q CA -0.596 55.224 55.803 0.027 0.000 0.842 2 Q CB 0.877 29.633 28.738 0.030 0.000 1.262 2 Q HN 0.372 nan 8.270 nan 0.000 0.451 3 I N 4.232 124.818 120.570 0.026 0.000 2.355 3 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 3 I C 0.528 176.653 176.117 0.015 0.000 0.999 3 I CA -0.737 60.579 61.300 0.027 0.000 1.163 3 I CB 1.551 39.562 38.000 0.019 0.000 1.316 3 I HN 0.679 nan 8.210 nan 0.000 0.454 4 T N 3.538 118.115 114.554 0.037 0.000 2.788 4 T HA 0.451 4.801 4.350 -0.000 0.000 0.287 4 T C 0.452 175.114 174.700 -0.062 0.000 1.007 4 T CA -0.500 61.597 62.100 -0.005 0.000 1.005 4 T CB 1.329 70.277 68.868 0.134 0.000 1.012 4 T HN 0.498 nan 8.240 nan 0.000 0.530 5 L N -0.293 120.778 121.223 -0.253 0.000 3.066 5 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 5 L C 1.011 177.732 176.870 -0.248 0.000 1.232 5 L CA -0.555 54.144 54.840 -0.235 0.000 1.031 5 L CB -0.115 41.791 42.059 -0.254 0.000 1.379 5 L HN 0.768 nan 8.230 nan 0.000 0.563 6 W N 1.150 122.445 121.300 -0.008 0.000 2.425 6 W HA -0.068 4.592 4.660 0.000 0.000 0.277 6 W C 1.442 177.956 176.519 -0.008 0.000 1.231 6 W CA 0.191 57.531 57.345 -0.009 0.000 1.248 6 W CB 0.112 29.568 29.460 -0.006 0.000 1.117 6 W HN 0.273 nan 8.180 nan 0.000 0.568 7 Q N -0.229 119.679 119.800 0.180 0.000 2.445 7 Q HA 0.501 4.841 4.340 -0.000 0.000 0.281 7 Q C -0.322 175.706 176.000 0.047 0.000 1.101 7 Q CA -1.123 54.740 55.803 0.100 0.000 0.833 7 Q CB 1.007 29.802 28.738 0.094 0.000 1.416 7 Q HN -0.063 nan 8.270 nan 0.000 0.451 8 R N 1.259 121.778 120.500 0.031 0.000 2.570 8 R HA 0.128 4.468 4.340 -0.000 0.000 0.277 8 R C -1.893 174.415 176.300 0.013 0.000 1.039 8 R CA -1.056 55.051 56.100 0.012 0.000 1.065 8 R CB 0.034 30.339 30.300 0.009 0.000 0.964 8 R HN 0.474 nan 8.270 nan 0.000 0.428 9 P HA 0.090 nan 4.420 nan 0.000 0.231 9 P C -0.726 176.579 177.300 0.009 0.000 1.811 9 P CA 0.084 63.188 63.100 0.007 0.000 1.051 9 P CB 0.129 31.827 31.700 -0.004 0.000 1.951 10 L N 2.808 124.039 121.223 0.013 0.000 2.326 10 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 10 L C 0.880 177.760 176.870 0.016 0.000 1.092 10 L CA -0.675 54.172 54.840 0.012 0.000 0.810 10 L CB 1.406 43.472 42.059 0.011 0.000 1.153 10 L HN 0.122 nan 8.230 nan 0.000 0.439 11 V N -1.054 118.869 119.914 0.016 0.000 3.078 11 V HA 0.636 4.755 4.120 -0.000 0.000 0.311 11 V C 0.007 176.110 176.094 0.015 0.000 1.138 11 V CA -0.809 61.503 62.300 0.020 0.000 1.007 11 V CB 1.780 33.619 31.823 0.028 0.000 1.045 11 V HN 0.782 nan 8.190 nan 0.000 0.432 12 T N 1.697 116.260 114.554 0.014 0.000 2.901 12 T HA 0.628 4.978 4.350 -0.000 0.000 0.301 12 T C -0.064 174.642 174.700 0.010 0.000 1.012 12 T CA 0.055 62.160 62.100 0.008 0.000 1.135 12 T CB 0.284 69.154 68.868 0.004 0.000 0.936 12 T HN 1.470 nan 8.240 nan 0.000 0.539 13 I N -0.876 119.697 120.570 0.005 0.000 2.892 13 I HA 0.741 4.911 4.170 -0.000 0.000 0.306 13 I C -0.704 175.411 176.117 -0.004 0.000 1.078 13 I CA -1.472 59.830 61.300 0.004 0.000 1.032 13 I CB 2.434 40.437 38.000 0.005 0.000 1.229 13 I HN 0.622 nan 8.210 nan 0.000 0.435 14 K N 5.277 125.674 120.400 -0.005 0.000 2.413 14 K HA 0.686 5.005 4.320 -0.000 0.000 0.257 14 K C -1.906 174.686 176.600 -0.012 0.000 0.946 14 K CA -0.659 55.622 56.287 -0.011 0.000 0.823 14 K CB 2.131 34.624 32.500 -0.012 0.000 1.109 14 K HN 0.835 nan 8.250 nan 0.000 0.427 15 I N 2.351 122.909 120.570 -0.019 0.000 2.692 15 I HA 0.330 4.500 4.170 -0.000 0.000 0.293 15 I C 0.467 176.563 176.117 -0.036 0.000 1.200 15 I CA 0.106 61.390 61.300 -0.027 0.000 1.036 15 I CB 1.915 39.896 38.000 -0.031 0.000 1.258 15 I HN 0.885 nan 8.210 nan 0.000 0.421 16 G N 4.298 113.073 108.800 -0.041 0.000 2.187 16 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.261 16 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.261 16 G C 1.052 175.934 174.900 -0.031 0.000 1.000 16 G CA 0.545 45.618 45.100 -0.044 0.000 0.718 16 G HN 2.109 nan 8.290 nan 0.000 0.519 17 G N -1.686 107.100 108.800 -0.023 0.000 2.141 17 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.242 17 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.242 17 G C 0.156 175.045 174.900 -0.017 0.000 0.982 17 G CA 1.308 46.398 45.100 -0.018 0.000 0.662 17 G HN 1.963 nan 8.290 nan 0.000 0.527 18 Q N -0.196 119.592 119.800 -0.020 0.000 2.413 18 Q HA 0.745 5.085 4.340 -0.000 0.000 0.276 18 Q C -0.583 175.408 176.000 -0.017 0.000 1.099 18 Q CA -1.159 54.634 55.803 -0.018 0.000 0.814 18 Q CB 1.909 30.636 28.738 -0.019 0.000 1.379 18 Q HN 0.301 nan 8.270 nan 0.000 0.436 19 L N 1.807 123.022 121.223 -0.014 0.000 2.305 19 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 19 L C 0.116 176.979 176.870 -0.011 0.000 1.085 19 L CA -0.094 54.739 54.840 -0.011 0.000 0.813 19 L CB 0.716 42.769 42.059 -0.010 0.000 1.157 19 L HN 0.620 nan 8.230 nan 0.000 0.436 20 K N 2.296 122.690 120.400 -0.010 0.000 2.283 20 K HA 0.554 4.874 4.320 -0.000 0.000 0.257 20 K C -1.231 175.366 176.600 -0.004 0.000 1.066 20 K CA -0.915 55.367 56.287 -0.009 0.000 0.891 20 K CB 2.372 34.865 32.500 -0.012 0.000 1.438 20 K HN 0.597 nan 8.250 nan 0.000 0.464 21 E N -0.128 120.070 120.200 -0.003 0.000 2.343 21 E HA 0.784 5.134 4.350 -0.000 0.000 0.270 21 E C -1.596 175.004 176.600 0.000 0.000 0.895 21 E CA -1.247 55.153 56.400 0.001 0.000 0.767 21 E CB 2.259 31.961 29.700 0.003 0.000 1.248 21 E HN 0.567 nan 8.360 nan 0.000 0.440 22 A N 1.763 124.585 122.820 0.003 0.000 2.606 22 A HA 0.533 4.853 4.320 -0.000 0.000 0.293 22 A C -1.825 175.761 177.584 0.005 0.000 1.082 22 A CA -0.857 51.182 52.037 0.003 0.000 0.685 22 A CB 1.607 20.609 19.000 0.003 0.000 1.284 22 A HN 0.532 nan 8.150 nan 0.000 0.408 23 L N 1.365 122.589 121.223 0.002 0.000 2.276 23 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 23 L C -0.630 176.241 176.870 0.000 0.000 1.061 23 L CA -0.194 54.647 54.840 0.001 0.000 0.807 23 L CB 0.533 42.590 42.059 -0.003 0.000 1.177 23 L HN 0.564 nan 8.230 nan 0.000 0.429 24 L N 5.146 126.370 121.223 0.001 0.000 2.385 24 L HA 0.245 4.585 4.340 -0.000 0.000 0.281 24 L C -0.396 176.470 176.870 -0.007 0.000 1.106 24 L CA 0.009 54.849 54.840 -0.000 0.000 0.856 24 L CB 0.190 42.250 42.059 0.001 0.000 1.186 24 L HN 0.600 nan 8.230 nan 0.000 0.453 25 D N 2.042 122.438 120.400 -0.007 0.000 2.446 25 D HA 0.097 4.737 4.640 -0.000 0.000 0.251 25 D C 1.185 177.478 176.300 -0.011 0.000 1.137 25 D CA -0.415 53.578 54.000 -0.012 0.000 0.890 25 D CB 1.367 42.160 40.800 -0.012 0.000 1.071 25 D HN 0.564 nan 8.370 nan 0.000 0.528 26 T N -0.330 114.216 114.554 -0.013 0.000 3.051 26 T HA 0.019 4.369 4.350 -0.000 0.000 0.269 26 T C 1.718 176.411 174.700 -0.011 0.000 1.127 26 T CA 0.707 62.801 62.100 -0.010 0.000 1.107 26 T CB 0.052 68.915 68.868 -0.008 0.000 0.898 26 T HN 0.289 nan 8.240 nan 0.000 0.517 27 G N 0.654 109.443 108.800 -0.017 0.000 2.920 27 G HA2 0.481 4.441 3.960 -0.000 0.000 0.208 27 G HA3 0.481 4.441 3.960 -0.000 0.000 0.208 27 G C 0.459 175.348 174.900 -0.019 0.000 1.159 27 G CA 0.041 45.129 45.100 -0.020 0.000 0.784 27 G HN 0.820 nan 8.290 nan 0.000 0.535 28 A N 0.389 123.201 122.820 -0.014 0.000 2.276 28 A HA 0.533 4.853 4.320 -0.000 0.000 0.316 28 A C 0.676 178.258 177.584 -0.003 0.000 1.229 28 A CA -0.484 51.546 52.037 -0.011 0.000 0.851 28 A CB 0.889 19.884 19.000 -0.009 0.000 1.165 28 A HN 0.038 nan 8.150 nan 0.000 0.513 29 D N 0.882 121.282 120.400 -0.001 0.000 2.144 29 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 29 D C 0.000 176.308 176.300 0.013 0.000 0.978 29 D CA 1.533 55.538 54.000 0.007 0.000 0.833 29 D CB 0.221 41.028 40.800 0.011 0.000 0.961 29 D HN 0.661 nan 8.370 nan 0.000 0.470 30 D N -0.510 119.899 120.400 0.015 0.000 2.374 30 D HA 0.255 4.895 4.640 -0.000 0.000 0.239 30 D C -0.304 176.008 176.300 0.020 0.000 0.991 30 D CA -0.380 53.634 54.000 0.023 0.000 0.960 30 D CB 1.473 42.292 40.800 0.032 0.000 1.284 30 D HN -0.273 nan 8.370 nan 0.000 0.512 31 T N 0.480 115.050 114.554 0.027 0.000 2.767 31 T HA 0.406 4.756 4.350 -0.000 0.000 0.288 31 T C -0.468 174.249 174.700 0.029 0.000 0.963 31 T CA -0.485 61.629 62.100 0.024 0.000 1.019 31 T CB 1.157 70.041 68.868 0.026 0.000 0.923 31 T HN 0.134 nan 8.240 nan 0.000 0.468 32 V N 6.227 126.152 119.914 0.019 0.000 2.577 32 V HA 0.640 4.760 4.120 -0.000 0.000 0.303 32 V C -1.303 174.797 176.094 0.010 0.000 1.042 32 V CA -0.736 61.575 62.300 0.020 0.000 0.872 32 V CB 1.156 32.990 31.823 0.018 0.000 0.998 32 V HN 0.761 nan 8.190 nan 0.000 0.423 33 L N 5.037 126.265 121.223 0.008 0.000 2.333 33 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 33 L C 0.299 177.163 176.870 -0.010 0.000 1.010 33 L CA -0.853 53.984 54.840 -0.004 0.000 0.818 33 L CB 2.147 44.198 42.059 -0.013 0.000 1.306 33 L HN 0.575 nan 8.230 nan 0.000 0.430 34 E N 0.516 120.707 120.200 -0.015 0.000 2.409 34 E HA 0.005 4.355 4.350 -0.000 0.000 0.257 34 E C -0.472 176.110 176.600 -0.029 0.000 1.150 34 E CA -0.438 55.951 56.400 -0.019 0.000 0.942 34 E CB 0.544 30.233 29.700 -0.018 0.000 0.979 34 E HN 0.364 nan 8.360 nan 0.000 0.447 35 E N 1.833 122.014 120.200 -0.032 0.000 2.765 35 E HA -0.067 4.283 4.350 -0.000 0.000 0.256 35 E C -0.649 175.923 176.600 -0.047 0.000 0.935 35 E CA 0.944 57.318 56.400 -0.043 0.000 0.954 35 E CB -0.043 29.632 29.700 -0.041 0.000 0.908 35 E HN 0.448 nan 8.360 nan 0.000 0.500 36 M N 1.039 120.601 119.600 -0.064 0.000 2.732 36 M HA 0.433 4.913 4.480 -0.000 0.000 0.272 36 M C -1.136 175.101 176.300 -0.105 0.000 1.203 36 M CA -0.852 54.403 55.300 -0.075 0.000 0.841 36 M CB 1.506 34.059 32.600 -0.080 0.000 1.685 36 M HN 0.102 nan 8.290 nan 0.000 0.492 37 S N 1.633 117.273 115.700 -0.099 0.000 2.537 37 S HA 0.813 5.283 4.470 -0.000 0.000 0.275 37 S C -0.692 173.789 174.600 -0.198 0.000 1.272 37 S CA -0.633 57.498 58.200 -0.114 0.000 1.050 37 S CB 0.527 63.692 63.200 -0.058 0.000 0.961 37 S HN 0.495 nan 8.310 nan 0.000 0.496 38 L N 3.598 124.630 121.223 -0.317 0.000 2.393 38 L HA 0.577 4.917 4.340 -0.000 0.000 0.260 38 L C -2.239 174.506 176.870 -0.208 0.000 1.002 38 L CA -2.109 52.480 54.840 -0.418 0.000 0.818 38 L CB 2.220 43.724 42.059 -0.925 0.000 1.369 38 L HN 0.430 nan 8.230 nan 0.000 0.412 39 P HA 0.487 nan 4.420 nan 0.000 0.276 39 P C -0.110 177.313 177.300 0.205 0.000 1.244 39 P CA 0.155 63.294 63.100 0.065 0.000 0.801 39 P CB 1.448 33.171 31.700 0.039 0.000 1.006 40 G N 0.853 109.779 108.800 0.210 0.000 2.685 40 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.387 40 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.387 40 G C -0.777 174.271 174.900 0.247 0.000 1.324 40 G CA -0.939 44.282 45.100 0.203 0.000 0.878 40 G HN 0.664 nan 8.290 nan 0.000 0.527 41 R N -0.014 120.554 120.500 0.113 0.000 2.539 41 R HA 0.387 4.727 4.340 -0.000 0.000 0.275 41 R C 0.588 176.845 176.300 -0.072 0.000 1.077 41 R CA 0.097 56.181 56.100 -0.026 0.000 1.097 41 R CB 0.383 30.625 30.300 -0.095 0.000 1.018 41 R HN 0.748 nan 8.270 nan 0.000 0.483 42 W N 1.244 122.365 121.300 -0.298 0.000 2.719 42 W HA 0.600 5.261 4.660 0.000 0.000 0.352 42 W C -1.032 175.322 176.519 -0.275 0.000 1.085 42 W CA -1.018 55.999 57.345 -0.546 0.000 1.187 42 W CB 0.855 29.716 29.460 -0.998 0.000 1.417 42 W HN 0.234 nan 8.180 nan 0.000 0.557 43 K N 2.475 122.906 120.400 0.052 0.000 2.371 43 K HA 0.398 4.718 4.320 -0.000 0.000 0.251 43 K C -2.529 174.228 176.600 0.263 0.000 0.934 43 K CA -1.838 54.457 56.287 0.013 0.000 0.798 43 K CB 2.647 35.130 32.500 -0.029 0.000 1.204 43 K HN 0.077 nan 8.250 nan 0.000 0.427 44 P HA 0.139 nan 4.420 nan 0.000 0.276 44 P C -1.061 176.317 177.300 0.131 0.000 1.230 44 P CA -0.232 63.031 63.100 0.273 0.000 0.776 44 P CB 0.826 32.675 31.700 0.250 0.000 0.888 45 K N 2.711 123.175 120.400 0.108 0.000 2.512 45 K HA 0.567 4.887 4.320 -0.000 0.000 0.263 45 K C -0.293 176.356 176.600 0.081 0.000 0.966 45 K CA -0.785 55.549 56.287 0.079 0.000 0.851 45 K CB 1.984 34.531 32.500 0.077 0.000 1.395 45 K HN 0.433 nan 8.250 nan 0.000 0.440 46 M N 2.806 122.458 119.600 0.087 0.000 2.364 46 M HA 0.555 5.035 4.480 -0.000 0.000 0.334 46 M C 0.120 176.562 176.300 0.237 0.000 1.107 46 M CA -0.776 54.608 55.300 0.141 0.000 0.988 46 M CB 0.853 33.493 32.600 0.066 0.000 1.673 46 M HN 0.593 nan 8.290 nan 0.000 0.441 47 I N -0.774 119.961 120.570 0.274 0.000 2.730 47 I HA 0.988 5.158 4.170 -0.000 0.000 0.298 47 I C -0.166 175.985 176.117 0.055 0.000 1.089 47 I CA -0.843 60.576 61.300 0.198 0.000 1.041 47 I CB 2.420 40.467 38.000 0.079 0.000 1.235 47 I HN 0.648 nan 8.210 nan 0.000 0.423 48 G N 2.292 110.928 108.800 -0.272 0.000 2.452 48 G HA2 0.734 4.694 3.960 -0.000 0.000 0.324 48 G HA3 0.734 4.694 3.960 -0.000 0.000 0.324 48 G C -0.611 174.047 174.900 -0.402 0.000 1.214 48 G CA -0.616 43.978 45.100 -0.844 0.000 0.947 48 G HN 1.068 nan 8.290 nan 0.000 0.478 49 G N 0.016 108.606 108.800 -0.350 0.000 3.251 49 G HA2 0.433 4.393 3.960 -0.000 0.000 0.248 49 G HA3 0.433 4.393 3.960 -0.000 0.000 0.248 49 G C 0.816 175.611 174.900 -0.175 0.000 1.320 49 G CA -0.606 44.378 45.100 -0.194 0.000 0.982 49 G HN 0.623 nan 8.290 nan 0.000 0.575 50 I N -0.047 120.457 120.570 -0.110 0.000 2.361 50 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 50 I C 2.216 178.286 176.117 -0.078 0.000 1.133 50 I CA 1.851 63.100 61.300 -0.085 0.000 1.413 50 I CB 0.123 38.089 38.000 -0.058 0.000 1.073 50 I HN 0.495 nan 8.210 nan 0.000 0.424 51 G N -0.451 108.302 108.800 -0.077 0.000 2.986 51 G HA2 0.487 4.447 3.960 -0.000 0.000 0.213 51 G HA3 0.487 4.447 3.960 -0.000 0.000 0.213 51 G C 0.516 175.386 174.900 -0.049 0.000 1.156 51 G CA 0.497 45.566 45.100 -0.051 0.000 0.763 51 G HN 0.662 nan 8.290 nan 0.000 0.547 52 G N -0.900 107.837 108.800 -0.106 0.000 2.278 52 G HA2 0.220 4.180 3.960 -0.000 0.000 0.265 52 G HA3 0.220 4.180 3.960 -0.000 0.000 0.265 52 G C -1.346 173.433 174.900 -0.202 0.000 1.329 52 G CA -1.123 43.927 45.100 -0.083 0.000 1.017 52 G HN 0.111 nan 8.290 nan 0.000 0.472 53 F N 0.848 120.800 119.950 0.003 0.000 2.425 53 F HA 0.790 5.317 4.527 -0.000 0.000 0.331 53 F C 1.036 176.838 175.800 0.003 0.000 1.085 53 F CA -0.409 57.594 58.000 0.004 0.000 1.028 53 F CB 1.798 40.801 39.000 0.005 0.000 1.177 53 F HN 0.600 nan 8.300 nan 0.000 0.487 54 I N -1.000 119.679 120.570 0.181 0.000 2.892 54 I HA 0.577 4.747 4.170 -0.000 0.000 0.306 54 I C -1.324 174.859 176.117 0.110 0.000 1.078 54 I CA -1.177 60.188 61.300 0.108 0.000 1.032 54 I CB 2.225 40.255 38.000 0.050 0.000 1.229 54 I HN 0.408 nan 8.210 nan 0.000 0.435 55 K N 3.726 124.167 120.400 0.069 0.000 2.234 55 K HA 0.613 4.933 4.320 -0.000 0.000 0.282 55 K C -0.630 175.984 176.600 0.024 0.000 1.039 55 K CA -0.617 55.700 56.287 0.050 0.000 0.928 55 K CB 1.891 34.410 32.500 0.032 0.000 1.039 55 K HN 0.592 nan 8.250 nan 0.000 0.470 56 V N -0.193 119.738 119.914 0.027 0.000 3.130 56 V HA 0.563 4.683 4.120 -0.000 0.000 0.310 56 V C -0.841 175.243 176.094 -0.016 0.000 1.158 56 V CA -1.350 60.952 62.300 0.002 0.000 1.029 56 V CB 1.957 33.800 31.823 0.033 0.000 1.057 56 V HN 0.676 nan 8.190 nan 0.000 0.436 57 R N 1.815 122.267 120.500 -0.079 0.000 2.294 57 R HA 0.473 4.813 4.340 -0.000 0.000 0.319 57 R C -0.606 175.695 176.300 0.002 0.000 0.984 57 R CA -0.422 55.601 56.100 -0.128 0.000 0.861 57 R CB 1.734 31.710 30.300 -0.540 0.000 1.104 57 R HN 0.896 nan 8.270 nan 0.000 0.451 58 Q N 3.493 123.314 119.800 0.036 0.000 2.303 58 Q HA 0.199 4.539 4.340 -0.000 0.000 0.257 58 Q C -1.413 174.563 176.000 -0.041 0.000 0.941 58 Q CA -0.411 55.425 55.803 0.054 0.000 0.931 58 Q CB 0.698 29.476 28.738 0.067 0.000 1.215 58 Q HN 0.495 nan 8.270 nan 0.000 0.437 59 Y N 2.082 122.456 120.300 0.123 0.000 2.360 59 Y HA 0.337 4.887 4.550 -0.000 0.000 0.337 59 Y C -0.206 175.738 175.900 0.074 0.000 1.039 59 Y CA -0.781 57.387 58.100 0.114 0.000 1.109 59 Y CB 1.553 40.070 38.460 0.094 0.000 1.201 59 Y HN 0.574 nan 8.280 nan 0.000 0.458 60 D N 2.594 123.115 120.400 0.202 0.000 2.198 60 D HA 0.175 4.815 4.640 -0.000 0.000 0.247 60 D C -0.422 175.944 176.300 0.111 0.000 1.010 60 D CA -0.239 53.835 54.000 0.123 0.000 0.880 60 D CB 1.385 42.232 40.800 0.077 0.000 1.209 60 D HN 0.487 nan 8.370 nan 0.000 0.451 61 Q N 0.325 120.173 119.800 0.079 0.000 2.451 61 Q HA -0.169 4.171 4.340 -0.000 0.000 0.305 61 Q C -0.392 175.643 176.000 0.059 0.000 1.345 61 Q CA 0.635 56.474 55.803 0.060 0.000 0.854 61 Q CB -1.318 27.451 28.738 0.051 0.000 1.162 61 Q HN 0.450 nan 8.270 nan 0.000 0.440 62 I N 0.994 121.602 120.570 0.062 0.000 2.428 62 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 62 I C 0.837 176.970 176.117 0.026 0.000 1.019 62 I CA -1.028 60.297 61.300 0.041 0.000 1.351 62 I CB 0.903 38.925 38.000 0.037 0.000 1.412 62 I HN 0.214 nan 8.210 nan 0.000 0.513 63 L N 8.183 129.415 121.223 0.015 0.000 2.331 63 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 63 L C -0.543 176.330 176.870 0.005 0.000 1.106 63 L CA 0.072 54.919 54.840 0.012 0.000 0.824 63 L CB 0.860 42.925 42.059 0.009 0.000 1.142 63 L HN 0.536 nan 8.230 nan 0.000 0.443 64 I N 3.404 123.981 120.570 0.011 0.000 2.534 64 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 64 I C -1.145 174.982 176.117 0.018 0.000 1.077 64 I CA -0.153 61.152 61.300 0.010 0.000 1.051 64 I CB 1.814 39.822 38.000 0.013 0.000 1.234 64 I HN 0.705 nan 8.210 nan 0.000 0.425 65 E N 7.707 127.913 120.200 0.012 0.000 2.134 65 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 65 E C -1.047 175.566 176.600 0.023 0.000 0.959 65 E CA -0.428 55.981 56.400 0.015 0.000 0.783 65 E CB 1.796 31.492 29.700 -0.006 0.000 1.095 65 E HN 0.514 nan 8.360 nan 0.000 0.399 66 I N 2.761 123.363 120.570 0.054 0.000 2.359 66 I HA 0.108 4.278 4.170 -0.000 0.000 0.284 66 I C 0.162 176.339 176.117 0.100 0.000 1.018 66 I CA -0.643 60.697 61.300 0.067 0.000 1.173 66 I CB 1.253 39.297 38.000 0.074 0.000 1.326 66 I HN 0.754 nan 8.210 nan 0.000 0.462 67 C N 5.755 125.088 119.300 0.055 0.000 4.268 67 C HA -0.200 4.260 4.460 -0.000 0.000 0.299 67 C C 1.613 176.563 174.990 -0.066 0.000 1.429 67 C CA 0.736 59.780 59.018 0.044 0.000 2.018 67 C CB -2.258 25.562 27.740 0.134 0.000 1.277 67 C HN 1.316 nan 8.230 nan 0.000 0.767 68 G N -0.609 108.131 108.800 -0.100 0.000 2.176 68 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 68 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 68 G C -0.279 174.425 174.900 -0.326 0.000 0.979 68 G CA 0.724 45.694 45.100 -0.216 0.000 0.641 68 G HN 1.054 nan 8.290 nan 0.000 0.530 69 H N 0.394 119.465 119.070 0.003 0.000 2.488 69 H HA 0.550 5.106 4.556 -0.000 0.000 0.322 69 H C 0.417 175.747 175.328 0.003 0.000 1.078 69 H CA -0.353 55.697 56.048 0.003 0.000 1.260 69 H CB 1.338 31.103 29.762 0.004 0.000 1.425 69 H HN 0.205 nan 8.280 nan 0.000 0.471 70 K N 2.483 122.944 120.400 0.101 0.000 2.298 70 K HA 0.565 4.885 4.320 -0.000 0.000 0.280 70 K C -0.961 175.676 176.600 0.062 0.000 1.032 70 K CA -0.412 55.911 56.287 0.060 0.000 0.958 70 K CB 0.428 32.952 32.500 0.040 0.000 0.978 70 K HN 0.734 nan 8.250 nan 0.000 0.472 71 A N 5.140 127.987 122.820 0.045 0.000 2.486 71 A HA 0.637 4.957 4.320 -0.000 0.000 0.300 71 A C -1.141 176.461 177.584 0.030 0.000 1.048 71 A CA -0.865 51.194 52.037 0.037 0.000 0.696 71 A CB 0.949 19.971 19.000 0.037 0.000 1.278 71 A HN 0.712 nan 8.150 nan 0.000 0.405 72 I N 1.460 122.047 120.570 0.028 0.000 2.466 72 I HA 0.727 4.897 4.170 -0.000 0.000 0.289 72 I C 0.518 176.654 176.117 0.031 0.000 1.026 72 I CA -0.230 61.087 61.300 0.028 0.000 1.078 72 I CB 2.341 40.357 38.000 0.027 0.000 1.249 72 I HN 1.002 nan 8.210 nan 0.000 0.429 73 G N 3.100 111.923 108.800 0.037 0.000 2.341 73 G HA2 0.253 4.213 3.960 -0.000 0.000 0.299 73 G HA3 0.253 4.213 3.960 -0.000 0.000 0.299 73 G C -1.233 173.700 174.900 0.056 0.000 1.274 73 G CA -0.573 44.552 45.100 0.041 0.000 0.853 73 G HN 0.344 nan 8.290 nan 0.000 0.493 74 T N 0.242 114.831 114.554 0.058 0.000 2.901 74 T HA 0.484 4.834 4.350 -0.000 0.000 0.301 74 T C -0.147 174.602 174.700 0.082 0.000 1.012 74 T CA 0.173 62.320 62.100 0.078 0.000 1.135 74 T CB 1.164 70.072 68.868 0.067 0.000 0.936 74 T HN 0.656 nan 8.240 nan 0.000 0.539 75 V N 5.015 124.999 119.914 0.117 0.000 2.577 75 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 75 V C -0.237 175.956 176.094 0.165 0.000 1.042 75 V CA -0.884 61.480 62.300 0.107 0.000 0.872 75 V CB 1.630 33.496 31.823 0.070 0.000 0.998 75 V HN 0.704 nan 8.190 nan 0.000 0.423 76 L N 4.920 126.213 121.223 0.117 0.000 2.307 76 L HA 0.698 5.038 4.340 -0.000 0.000 0.282 76 L C -0.586 176.342 176.870 0.097 0.000 1.051 76 L CA -0.807 54.103 54.840 0.117 0.000 0.804 76 L CB 1.772 43.876 42.059 0.075 0.000 1.197 76 L HN 0.333 nan 8.230 nan 0.000 0.431 77 V N 1.920 121.897 119.914 0.106 0.000 2.409 77 V HA 0.925 5.045 4.120 -0.000 0.000 0.291 77 V C 0.348 176.443 176.094 0.002 0.000 1.020 77 V CA -0.222 62.108 62.300 0.051 0.000 0.848 77 V CB 1.245 33.111 31.823 0.073 0.000 0.990 77 V HN 1.013 nan 8.190 nan 0.000 0.430 78 G N 5.132 113.926 108.800 -0.010 0.000 2.428 78 G HA2 0.460 4.420 3.960 -0.000 0.000 0.304 78 G HA3 0.460 4.420 3.960 -0.000 0.000 0.304 78 G C -3.099 171.792 174.900 -0.015 0.000 1.303 78 G CA -0.497 44.591 45.100 -0.020 0.000 0.825 78 G HN 0.374 nan 8.290 nan 0.000 0.484 79 P HA 0.177 nan 4.420 nan 0.000 0.226 79 P C 0.445 177.741 177.300 -0.007 0.000 1.758 79 P CA 0.176 63.270 63.100 -0.010 0.000 0.896 79 P CB -0.168 31.528 31.700 -0.007 0.000 1.784 80 T N 1.660 116.210 114.554 -0.007 0.000 2.926 80 T HA 0.154 4.504 4.350 -0.000 0.000 0.307 80 T C -1.237 173.457 174.700 -0.009 0.000 1.059 80 T CA -1.271 60.825 62.100 -0.008 0.000 1.122 80 T CB 0.420 69.284 68.868 -0.006 0.000 0.972 80 T HN 0.006 nan 8.240 nan 0.000 0.545 81 P HA 0.119 nan 4.420 nan 0.000 0.220 81 P C -0.043 177.252 177.300 -0.008 0.000 1.148 81 P CA 0.400 63.495 63.100 -0.009 0.000 0.803 81 P CB 0.217 31.911 31.700 -0.010 0.000 0.782 82 V N -0.735 119.174 119.914 -0.008 0.000 3.012 82 V HA 0.338 4.458 4.120 -0.000 0.000 0.307 82 V C -1.331 174.759 176.094 -0.007 0.000 1.166 82 V CA -1.136 61.159 62.300 -0.007 0.000 0.974 82 V CB 2.159 33.979 31.823 -0.006 0.000 1.040 82 V HN -0.232 nan 8.190 nan 0.000 0.428 83 N N 5.038 123.735 118.700 -0.006 0.000 2.454 83 N HA 0.344 5.084 4.740 -0.000 0.000 0.260 83 N C -0.392 175.117 175.510 -0.003 0.000 1.218 83 N CA 0.372 53.420 53.050 -0.005 0.000 0.904 83 N CB 0.565 39.048 38.487 -0.005 0.000 1.065 83 N HN 0.746 nan 8.380 nan 0.000 0.462 84 I N -0.669 119.900 120.570 -0.001 0.000 2.466 84 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 84 I C -0.776 175.343 176.117 0.004 0.000 1.026 84 I CA -0.953 60.347 61.300 -0.001 0.000 1.078 84 I CB 1.538 39.535 38.000 -0.004 0.000 1.249 84 I HN 0.049 nan 8.210 nan 0.000 0.429 85 I N 5.710 126.283 120.570 0.004 0.000 2.297 85 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 85 I C 0.959 177.079 176.117 0.006 0.000 1.033 85 I CA 0.098 61.402 61.300 0.008 0.000 1.253 85 I CB 0.548 38.554 38.000 0.010 0.000 1.396 85 I HN 0.882 nan 8.210 nan 0.000 0.476 86 G N 5.777 114.582 108.800 0.008 0.000 2.557 86 G HA2 0.402 4.362 3.960 -0.000 0.000 0.302 86 G HA3 0.402 4.362 3.960 -0.000 0.000 0.302 86 G C 0.873 175.778 174.900 0.007 0.000 1.311 86 G CA -0.542 44.561 45.100 0.006 0.000 1.030 86 G HN 0.558 nan 8.290 nan 0.000 0.509 87 R N 0.127 120.631 120.500 0.006 0.000 2.127 87 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 87 R C 2.400 178.705 176.300 0.009 0.000 1.134 87 R CA 1.478 57.581 56.100 0.006 0.000 0.975 87 R CB -0.201 30.102 30.300 0.005 0.000 0.865 87 R HN 0.703 nan 8.270 nan 0.000 0.447 88 N N 1.301 120.009 118.700 0.013 0.000 2.205 88 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 88 N C 1.522 177.042 175.510 0.017 0.000 1.015 88 N CA 1.482 54.542 53.050 0.017 0.000 0.862 88 N CB -0.243 38.258 38.487 0.023 0.000 0.986 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.255 120.978 121.223 0.016 0.000 2.408 89 L HA 0.216 4.556 4.340 -0.000 0.000 0.215 89 L C 2.404 179.281 176.870 0.011 0.000 1.081 89 L CA -0.001 54.849 54.840 0.017 0.000 0.840 89 L CB -0.129 41.942 42.059 0.021 0.000 1.002 89 L HN -0.010 nan 8.230 nan 0.000 0.468 90 L N 0.182 121.408 121.223 0.006 0.000 2.083 90 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 90 L C 2.810 179.675 176.870 -0.009 0.000 1.083 90 L CA 1.923 56.762 54.840 -0.002 0.000 0.752 90 L CB -1.009 41.048 42.059 -0.003 0.000 0.899 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.669 110.882 114.554 -0.004 0.000 2.833 91 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 91 T C 1.788 176.482 174.700 -0.009 0.000 1.054 91 T CA 0.777 62.873 62.100 -0.007 0.000 1.135 91 T CB -0.205 68.662 68.868 -0.001 0.000 0.869 91 T HN 0.248 nan 8.240 nan 0.000 0.466 92 Q N 1.173 120.972 119.800 -0.002 0.000 2.369 92 Q HA 0.184 4.524 4.340 -0.000 0.000 0.206 92 Q C 2.290 178.287 176.000 -0.005 0.000 0.963 92 Q CA 0.837 56.642 55.803 0.003 0.000 0.894 92 Q CB -0.364 28.383 28.738 0.015 0.000 0.965 92 Q HN 0.912 nan 8.270 nan 0.000 0.475 93 I N -4.632 115.923 120.570 -0.026 0.000 3.956 93 I HA 0.407 4.577 4.170 -0.000 0.000 0.333 93 I C 0.755 176.796 176.117 -0.127 0.000 1.302 93 I CA 0.467 61.719 61.300 -0.080 0.000 1.122 93 I CB 0.184 38.139 38.000 -0.076 0.000 1.013 93 I HN 0.088 nan 8.210 nan 0.000 0.405 94 G N 1.655 110.411 108.800 -0.073 0.000 2.198 94 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 94 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 94 G C 0.166 175.025 174.900 -0.068 0.000 1.042 94 G CA 0.059 45.118 45.100 -0.069 0.000 0.791 94 G HN 0.521 nan 8.290 nan 0.000 0.502 95 C N 1.274 120.540 119.300 -0.056 0.000 2.637 95 C HA 0.722 5.182 4.460 -0.000 0.000 0.418 95 C C 1.158 176.133 174.990 -0.026 0.000 1.319 95 C CA 0.735 59.727 59.018 -0.043 0.000 1.949 95 C CB -0.044 27.677 27.740 -0.031 0.000 2.639 95 C HN 0.939 nan 8.230 nan 0.000 0.594 96 T N 2.038 116.581 114.554 -0.019 0.000 2.903 96 T HA 0.643 4.993 4.350 -0.000 0.000 0.299 96 T C -0.950 173.756 174.700 0.010 0.000 1.093 96 T CA -0.776 61.320 62.100 -0.007 0.000 1.002 96 T CB 0.812 69.670 68.868 -0.016 0.000 1.127 96 T HN 0.424 nan 8.240 nan 0.000 0.488 97 L N 2.383 123.625 121.223 0.032 0.000 2.276 97 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 97 L C 0.268 177.198 176.870 0.100 0.000 1.061 97 L CA -0.585 54.303 54.840 0.081 0.000 0.807 97 L CB 0.728 42.861 42.059 0.124 0.000 1.177 97 L HN 0.704 nan 8.230 nan 0.000 0.429 98 N N 4.195 122.969 118.700 0.124 0.000 2.296 98 N HA 0.715 5.455 4.740 -0.000 0.000 0.294 98 N C -1.249 174.391 175.510 0.217 0.000 1.033 98 N CA -0.507 52.585 53.050 0.070 0.000 0.839 98 N CB 2.178 40.681 38.487 0.025 0.000 1.395 98 N HN 0.360 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.935 119.950 -0.026 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574