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 1zsf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEIXGHK 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 0.000 177.317 177.300 0.028 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.653 120.471 119.800 0.031 0.000 2.312 2 Q HA 0.722 5.062 4.340 -0.000 0.000 0.263 2 Q C -1.222 174.800 176.000 0.036 0.000 0.995 2 Q CA -0.767 55.055 55.803 0.032 0.000 0.853 2 Q CB 1.281 30.042 28.738 0.038 0.000 1.300 2 Q HN 0.404 nan 8.270 nan 0.000 0.448 3 I N 3.801 124.391 120.570 0.034 0.000 2.447 3 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 3 I C 0.266 176.413 176.117 0.050 0.000 1.023 3 I CA -0.827 60.497 61.300 0.040 0.000 1.083 3 I CB 1.981 39.992 38.000 0.019 0.000 1.245 3 I HN 0.796 nan 8.210 nan 0.000 0.434 4 T N 3.379 117.990 114.554 0.095 0.000 2.816 4 T HA 0.506 4.856 4.350 -0.000 0.000 0.282 4 T C 0.472 175.195 174.700 0.038 0.000 0.993 4 T CA -0.537 61.632 62.100 0.115 0.000 0.994 4 T CB 1.572 70.637 68.868 0.328 0.000 1.025 4 T HN 0.509 nan 8.240 nan 0.000 0.529 5 L N -0.070 121.055 121.223 -0.164 0.000 3.014 5 L HA 0.317 4.657 4.340 -0.000 0.000 0.263 5 L C 1.005 177.733 176.870 -0.237 0.000 1.207 5 L CA -0.572 54.150 54.840 -0.196 0.000 1.017 5 L CB -0.163 41.749 42.059 -0.246 0.000 1.360 5 L HN 0.769 nan 8.230 nan 0.000 0.560 6 W N 0.122 121.417 121.300 -0.009 0.000 2.374 6 W HA -0.072 4.588 4.660 -0.000 0.000 0.288 6 W C 1.375 177.887 176.519 -0.010 0.000 1.218 6 W CA 0.292 57.632 57.345 -0.009 0.000 1.245 6 W CB -0.080 29.376 29.460 -0.006 0.000 1.126 6 W HN 0.153 nan 8.180 nan 0.000 0.545 7 Q N 0.086 119.994 119.800 0.179 0.000 2.333 7 Q HA 0.345 4.685 4.340 -0.000 0.000 0.266 7 Q C 0.161 176.185 176.000 0.040 0.000 1.053 7 Q CA -1.072 54.789 55.803 0.096 0.000 0.890 7 Q CB 0.709 29.502 28.738 0.091 0.000 1.337 7 Q HN -0.008 nan 8.270 nan 0.000 0.474 8 R N 2.108 122.622 120.500 0.022 0.000 2.585 8 R HA 0.078 4.418 4.340 -0.000 0.000 0.275 8 R C -1.823 174.479 176.300 0.004 0.000 1.018 8 R CA -0.955 55.146 56.100 0.003 0.000 1.072 8 R CB -0.256 30.043 30.300 -0.001 0.000 0.953 8 R HN 0.289 nan 8.270 nan 0.000 0.419 9 P HA 0.088 nan 4.420 nan 0.000 0.230 9 P C -0.505 176.789 177.300 -0.009 0.000 1.791 9 P CA 0.178 63.274 63.100 -0.007 0.000 1.020 9 P CB 0.069 31.758 31.700 -0.017 0.000 1.977 10 L N 2.652 123.873 121.223 -0.003 0.000 2.326 10 L HA 0.458 4.798 4.340 -0.000 0.000 0.278 10 L C 0.840 177.707 176.870 -0.005 0.000 1.092 10 L CA -0.619 54.218 54.840 -0.005 0.000 0.810 10 L CB 1.514 43.572 42.059 -0.001 0.000 1.153 10 L HN 0.113 nan 8.230 nan 0.000 0.439 11 V N -0.568 119.340 119.914 -0.009 0.000 3.159 11 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 11 V C -0.213 175.877 176.094 -0.007 0.000 1.190 11 V CA -0.700 61.595 62.300 -0.009 0.000 1.037 11 V CB 1.946 33.758 31.823 -0.019 0.000 1.060 11 V HN 0.615 nan 8.190 nan 0.000 0.437 12 T N 5.201 119.754 114.554 -0.002 0.000 2.794 12 T HA 0.593 4.943 4.350 -0.000 0.000 0.296 12 T C 0.011 174.711 174.700 -0.000 0.000 0.949 12 T CA 0.085 62.184 62.100 -0.000 0.000 1.101 12 T CB 0.285 69.156 68.868 0.005 0.000 0.905 12 T HN 0.949 nan 8.240 nan 0.000 0.516 13 I N 0.665 121.233 120.570 -0.004 0.000 3.002 13 I HA 0.760 4.930 4.170 -0.000 0.000 0.310 13 I C -1.067 175.048 176.117 -0.004 0.000 1.087 13 I CA -1.283 60.015 61.300 -0.003 0.000 1.017 13 I CB 2.452 40.448 38.000 -0.008 0.000 1.226 13 I HN 0.489 nan 8.210 nan 0.000 0.443 14 K N 4.680 125.079 120.400 -0.003 0.000 2.463 14 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 14 K C -2.008 174.584 176.600 -0.012 0.000 0.942 14 K CA -0.630 55.653 56.287 -0.006 0.000 0.814 14 K CB 2.255 34.755 32.500 -0.000 0.000 1.122 14 K HN 0.797 nan 8.250 nan 0.000 0.425 15 I N 2.247 122.803 120.570 -0.023 0.000 2.722 15 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 15 I C 0.120 176.210 176.117 -0.045 0.000 1.267 15 I CA -0.012 61.267 61.300 -0.034 0.000 1.036 15 I CB 1.973 39.947 38.000 -0.044 0.000 1.281 15 I HN 0.838 nan 8.210 nan 0.000 0.423 16 G N 4.941 113.712 108.800 -0.048 0.000 2.393 16 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.299 16 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.299 16 G C 1.062 175.940 174.900 -0.036 0.000 0.990 16 G CA 0.713 45.782 45.100 -0.051 0.000 1.118 16 G HN 2.171 nan 8.290 nan 0.000 0.513 17 G N -1.798 106.987 108.800 -0.025 0.000 2.196 17 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.268 17 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.268 17 G C 0.335 175.224 174.900 -0.018 0.000 0.975 17 G CA 1.401 46.490 45.100 -0.017 0.000 0.648 17 G HN 1.173 nan 8.290 nan 0.000 0.538 18 Q N -0.700 119.086 119.800 -0.024 0.000 2.306 18 Q HA 0.724 5.064 4.340 -0.000 0.000 0.265 18 Q C 0.148 176.136 176.000 -0.019 0.000 1.022 18 Q CA -0.789 55.001 55.803 -0.022 0.000 0.853 18 Q CB 1.841 30.561 28.738 -0.030 0.000 1.327 18 Q HN 0.313 nan 8.270 nan 0.000 0.449 19 L N 2.446 123.660 121.223 -0.015 0.000 2.276 19 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 19 L C -0.251 176.611 176.870 -0.013 0.000 1.061 19 L CA -0.189 54.645 54.840 -0.011 0.000 0.807 19 L CB 0.533 42.588 42.059 -0.007 0.000 1.177 19 L HN 0.457 nan 8.230 nan 0.000 0.429 20 K N 2.147 122.539 120.400 -0.013 0.000 2.512 20 K HA 0.482 4.802 4.320 -0.000 0.000 0.263 20 K C -1.279 175.314 176.600 -0.011 0.000 0.966 20 K CA -0.978 55.300 56.287 -0.015 0.000 0.851 20 K CB 2.633 35.121 32.500 -0.020 0.000 1.395 20 K HN 0.324 nan 8.250 nan 0.000 0.440 21 E N 0.576 120.770 120.200 -0.011 0.000 2.231 21 E HA 0.610 4.960 4.350 -0.000 0.000 0.277 21 E C -1.580 175.013 176.600 -0.012 0.000 0.999 21 E CA -0.407 55.988 56.400 -0.010 0.000 0.827 21 E CB 1.541 31.237 29.700 -0.007 0.000 1.101 21 E HN 0.602 nan 8.360 nan 0.000 0.393 22 A N 3.288 126.101 122.820 -0.012 0.000 2.549 22 A HA 0.532 4.852 4.320 -0.000 0.000 0.297 22 A C -1.819 175.756 177.584 -0.015 0.000 1.061 22 A CA -0.786 51.242 52.037 -0.015 0.000 0.690 22 A CB 1.052 20.043 19.000 -0.016 0.000 1.287 22 A HN 0.560 nan 8.150 nan 0.000 0.402 23 L N 1.790 123.003 121.223 -0.016 0.000 2.290 23 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 23 L C -0.942 175.916 176.870 -0.021 0.000 1.078 23 L CA -0.405 54.424 54.840 -0.018 0.000 0.815 23 L CB 0.694 42.742 42.059 -0.019 0.000 1.162 23 L HN 0.553 nan 8.230 nan 0.000 0.435 24 L N 5.443 126.652 121.223 -0.023 0.000 2.433 24 L HA 0.267 4.607 4.340 -0.000 0.000 0.284 24 L C -0.268 176.586 176.870 -0.026 0.000 1.120 24 L CA 0.523 55.347 54.840 -0.026 0.000 0.879 24 L CB -0.182 41.859 42.059 -0.030 0.000 1.232 24 L HN 0.559 nan 8.230 nan 0.000 0.454 25 D N 1.360 121.745 120.400 -0.024 0.000 2.460 25 D HA 0.151 4.791 4.640 -0.000 0.000 0.232 25 D C 1.166 177.453 176.300 -0.023 0.000 1.079 25 D CA -0.100 53.885 54.000 -0.025 0.000 0.864 25 D CB 1.242 42.027 40.800 -0.024 0.000 1.048 25 D HN 0.600 nan 8.370 nan 0.000 0.523 26 T N -0.265 114.274 114.554 -0.025 0.000 3.085 26 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 26 T C 1.640 176.328 174.700 -0.020 0.000 1.127 26 T CA 0.445 62.534 62.100 -0.019 0.000 1.103 26 T CB 0.166 69.024 68.868 -0.017 0.000 0.921 26 T HN 0.288 nan 8.240 nan 0.000 0.510 27 G N 0.602 109.386 108.800 -0.027 0.000 2.985 27 G HA2 0.510 4.470 3.960 -0.000 0.000 0.209 27 G HA3 0.510 4.470 3.960 -0.000 0.000 0.209 27 G C 0.394 175.279 174.900 -0.024 0.000 1.165 27 G CA 0.006 45.089 45.100 -0.028 0.000 0.776 27 G HN 0.795 nan 8.290 nan 0.000 0.541 28 A N 0.369 123.178 122.820 -0.019 0.000 2.288 28 A HA 0.542 4.862 4.320 -0.000 0.000 0.320 28 A C 0.650 178.231 177.584 -0.006 0.000 1.217 28 A CA -0.529 51.499 52.037 -0.015 0.000 0.840 28 A CB 0.966 19.956 19.000 -0.016 0.000 1.179 28 A HN 0.052 nan 8.150 nan 0.000 0.504 29 D N 0.976 121.375 120.400 -0.001 0.000 2.144 29 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 29 D C -0.078 176.228 176.300 0.011 0.000 0.978 29 D CA 1.401 55.406 54.000 0.007 0.000 0.833 29 D CB 0.207 41.015 40.800 0.012 0.000 0.961 29 D HN 0.613 nan 8.370 nan 0.000 0.470 30 D N -0.030 120.377 120.400 0.012 0.000 2.326 30 D HA 0.241 4.881 4.640 -0.000 0.000 0.248 30 D C -0.181 176.127 176.300 0.012 0.000 1.001 30 D CA -0.218 53.793 54.000 0.018 0.000 0.961 30 D CB 1.370 42.185 40.800 0.025 0.000 1.183 30 D HN -0.270 nan 8.370 nan 0.000 0.502 31 T N 0.576 115.141 114.554 0.019 0.000 2.744 31 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 31 T C -0.258 174.454 174.700 0.019 0.000 0.957 31 T CA -0.484 61.624 62.100 0.014 0.000 1.002 31 T CB 0.731 69.609 68.868 0.016 0.000 0.919 31 T HN 0.041 nan 8.240 nan 0.000 0.468 32 V N 5.813 125.732 119.914 0.008 0.000 2.443 32 V HA 0.471 4.591 4.120 -0.000 0.000 0.293 32 V C -0.340 175.753 176.094 -0.002 0.000 1.021 32 V CA -0.867 61.438 62.300 0.009 0.000 0.848 32 V CB 1.362 33.188 31.823 0.004 0.000 0.998 32 V HN 0.731 nan 8.190 nan 0.000 0.424 33 L N 3.603 124.823 121.223 -0.004 0.000 2.331 33 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 33 L C 0.656 177.512 176.870 -0.024 0.000 1.022 33 L CA -0.728 54.101 54.840 -0.019 0.000 0.812 33 L CB 1.691 43.730 42.059 -0.033 0.000 1.257 33 L HN 0.653 nan 8.230 nan 0.000 0.435 34 E N 1.207 121.391 120.200 -0.027 0.000 2.442 34 E HA -0.004 4.346 4.350 -0.000 0.000 0.260 34 E C -0.312 176.265 176.600 -0.039 0.000 1.148 34 E CA -0.615 55.768 56.400 -0.029 0.000 0.976 34 E CB 0.415 30.100 29.700 -0.026 0.000 0.967 34 E HN 0.321 nan 8.360 nan 0.000 0.454 35 E N 1.625 121.802 120.200 -0.039 0.000 2.585 35 E HA -0.061 4.289 4.350 -0.000 0.000 0.252 35 E C -0.380 176.187 176.600 -0.054 0.000 0.981 35 E CA 0.711 57.082 56.400 -0.049 0.000 0.943 35 E CB 0.024 29.698 29.700 -0.043 0.000 0.923 35 E HN 0.494 nan 8.360 nan 0.000 0.486 36 M N 0.975 120.531 119.600 -0.073 0.000 2.578 36 M HA 0.312 4.792 4.480 -0.000 0.000 0.276 36 M C -0.601 175.640 176.300 -0.099 0.000 1.245 36 M CA -0.801 54.452 55.300 -0.079 0.000 0.871 36 M CB 1.913 34.461 32.600 -0.086 0.000 1.722 36 M HN 0.094 nan 8.290 nan 0.000 0.473 37 S N 2.533 118.184 115.700 -0.082 0.000 2.700 37 S HA 0.425 4.895 4.470 -0.000 0.000 0.321 37 S C -0.745 173.787 174.600 -0.113 0.000 1.161 37 S CA -0.580 57.574 58.200 -0.077 0.000 1.078 37 S CB -0.657 62.515 63.200 -0.047 0.000 1.302 37 S HN 0.591 nan 8.310 nan 0.000 0.540 38 L N 6.304 127.420 121.223 -0.179 0.000 2.325 38 L HA 0.620 4.960 4.340 -0.000 0.000 0.278 38 L C -1.991 174.781 176.870 -0.164 0.000 1.023 38 L CA -1.889 52.783 54.840 -0.281 0.000 0.811 38 L CB 1.967 43.624 42.059 -0.671 0.000 1.249 38 L HN 0.501 nan 8.230 nan 0.000 0.431 39 P HA 0.691 nan 4.420 nan 0.000 0.298 39 P C -0.481 176.883 177.300 0.107 0.000 1.314 39 P CA -0.130 62.983 63.100 0.023 0.000 0.854 39 P CB 2.046 33.753 31.700 0.011 0.000 1.019 40 G N 1.740 110.670 108.800 0.215 0.000 2.343 40 G HA2 0.219 4.179 3.960 -0.000 0.000 0.465 40 G HA3 0.219 4.179 3.960 -0.000 0.000 0.465 40 G C -1.084 174.043 174.900 0.378 0.000 1.282 40 G CA -0.745 44.517 45.100 0.270 0.000 0.996 40 G HN 0.889 nan 8.290 nan 0.000 0.521 41 R N -0.497 120.155 120.500 0.253 0.000 2.543 41 R HA 0.875 5.215 4.340 -0.000 0.000 0.268 41 R C 0.346 176.714 176.300 0.114 0.000 1.067 41 R CA -0.198 55.977 56.100 0.126 0.000 1.142 41 R CB 0.965 31.249 30.300 -0.026 0.000 1.110 41 R HN 1.415 nan 8.270 nan 0.000 0.549 42 W N -1.863 119.303 121.300 -0.224 0.000 2.988 42 W HA 0.582 5.241 4.660 -0.000 0.000 0.355 42 W C -1.565 174.807 176.519 -0.244 0.000 1.233 42 W CA -1.000 56.090 57.345 -0.426 0.000 1.176 42 W CB 0.962 29.842 29.460 -0.967 0.000 1.477 42 W HN 0.470 nan 8.180 nan 0.000 0.582 43 K N 1.364 121.794 120.400 0.050 0.000 2.468 43 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 43 K C -2.734 173.987 176.600 0.201 0.000 0.932 43 K CA -1.960 54.313 56.287 -0.024 0.000 0.794 43 K CB 2.876 35.346 32.500 -0.050 0.000 1.241 43 K HN -0.011 nan 8.250 nan 0.000 0.428 44 P HA 0.147 nan 4.420 nan 0.000 0.267 44 P C -1.139 176.234 177.300 0.122 0.000 1.205 44 P CA 0.006 63.248 63.100 0.236 0.000 0.765 44 P CB 0.657 32.454 31.700 0.162 0.000 0.828 45 K N 2.774 123.240 120.400 0.110 0.000 2.482 45 K HA 0.714 5.034 4.320 -0.000 0.000 0.257 45 K C -1.402 175.241 176.600 0.071 0.000 0.969 45 K CA -0.863 55.469 56.287 0.075 0.000 0.842 45 K CB 1.407 33.949 32.500 0.071 0.000 1.359 45 K HN 0.189 nan 8.250 nan 0.000 0.441 46 M N 4.806 124.448 119.600 0.069 0.000 2.167 46 M HA 0.495 4.975 4.480 -0.000 0.000 0.333 46 M C -1.069 175.319 176.300 0.147 0.000 1.030 46 M CA -0.671 54.684 55.300 0.091 0.000 0.963 46 M CB 1.268 33.892 32.600 0.040 0.000 1.589 46 M HN 0.586 nan 8.290 nan 0.000 0.431 47 I N 0.020 120.707 120.570 0.195 0.000 3.002 47 I HA 1.056 5.226 4.170 -0.000 0.000 0.310 47 I C -0.331 175.930 176.117 0.240 0.000 1.087 47 I CA -1.021 60.398 61.300 0.197 0.000 1.017 47 I CB 2.298 40.352 38.000 0.090 0.000 1.226 47 I HN 0.652 nan 8.210 nan 0.000 0.443 48 G N 0.706 109.524 108.800 0.030 0.000 2.482 48 G HA2 0.737 4.697 3.960 -0.000 0.000 0.317 48 G HA3 0.737 4.697 3.960 -0.000 0.000 0.317 48 G C -0.790 173.889 174.900 -0.368 0.000 1.241 48 G CA -0.619 44.165 45.100 -0.527 0.000 0.967 48 G HN 1.115 nan 8.290 nan 0.000 0.482 49 G N -0.174 108.361 108.800 -0.442 0.000 3.086 49 G HA2 0.441 4.401 3.960 -0.000 0.000 0.282 49 G HA3 0.441 4.401 3.960 -0.000 0.000 0.282 49 G C 0.536 175.291 174.900 -0.243 0.000 1.343 49 G CA -0.506 44.443 45.100 -0.251 0.000 0.895 49 G HN 0.609 nan 8.290 nan 0.000 0.557 50 I N 0.396 120.876 120.570 -0.149 0.000 2.361 50 I HA 0.039 4.209 4.170 -0.000 0.000 0.251 50 I C 2.497 178.547 176.117 -0.112 0.000 1.133 50 I CA 2.305 63.535 61.300 -0.117 0.000 1.413 50 I CB -0.053 37.901 38.000 -0.078 0.000 1.073 50 I HN 0.512 nan 8.210 nan 0.000 0.424 51 G N -0.885 107.850 108.800 -0.108 0.000 2.430 51 G HA2 0.370 4.330 3.960 -0.000 0.000 0.216 51 G HA3 0.370 4.330 3.960 -0.000 0.000 0.216 51 G C 0.910 175.764 174.900 -0.078 0.000 1.146 51 G CA 0.690 45.745 45.100 -0.075 0.000 0.793 51 G HN 0.680 nan 8.290 nan 0.000 0.537 52 G N -1.292 107.412 108.800 -0.159 0.000 2.458 52 G HA2 0.340 4.300 3.960 -0.000 0.000 0.066 52 G HA3 0.340 4.300 3.960 -0.000 0.000 0.066 52 G C -1.421 173.272 174.900 -0.345 0.000 0.986 52 G CA -0.746 44.269 45.100 -0.141 0.000 1.131 52 G HN 0.176 nan 8.290 nan 0.000 0.453 53 F N 0.777 120.727 119.950 0.000 0.000 2.599 53 F HA 0.818 5.345 4.527 -0.000 0.000 0.311 53 F C 0.212 176.013 175.800 0.002 0.000 1.076 53 F CA -0.716 57.285 58.000 0.002 0.000 0.937 53 F CB 2.337 41.339 39.000 0.003 0.000 1.282 53 F HN 0.636 nan 8.300 nan 0.000 0.460 54 I N -1.072 119.612 120.570 0.189 0.000 2.969 54 I HA 0.646 4.816 4.170 -0.000 0.000 0.307 54 I C -1.413 174.767 176.117 0.105 0.000 1.149 54 I CA -1.128 60.238 61.300 0.111 0.000 1.008 54 I CB 2.355 40.386 38.000 0.051 0.000 1.232 54 I HN 0.383 nan 8.210 nan 0.000 0.435 55 K N 2.856 123.297 120.400 0.069 0.000 2.201 55 K HA 0.698 5.018 4.320 -0.000 0.000 0.278 55 K C -0.605 176.014 176.600 0.032 0.000 1.027 55 K CA -0.594 55.727 56.287 0.056 0.000 0.909 55 K CB 1.631 34.160 32.500 0.049 0.000 1.062 55 K HN 0.590 nan 8.250 nan 0.000 0.465 56 V N 0.419 120.354 119.914 0.034 0.000 3.181 56 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 56 V C -0.533 175.550 176.094 -0.019 0.000 1.173 56 V CA -1.256 61.048 62.300 0.007 0.000 1.052 56 V CB 1.796 33.638 31.823 0.032 0.000 1.123 56 V HN 0.641 nan 8.190 nan 0.000 0.454 57 R N 0.870 121.327 120.500 -0.072 0.000 2.388 57 R HA 0.397 4.737 4.340 -0.000 0.000 0.314 57 R C -0.933 175.324 176.300 -0.072 0.000 0.959 57 R CA -0.445 55.543 56.100 -0.186 0.000 0.851 57 R CB 1.766 31.705 30.300 -0.601 0.000 1.168 57 R HN 0.734 nan 8.270 nan 0.000 0.472 58 Q N 3.218 123.019 119.800 0.002 0.000 2.344 58 Q HA 0.135 4.475 4.340 -0.000 0.000 0.253 58 Q C -1.088 174.869 176.000 -0.072 0.000 1.050 58 Q CA 0.290 56.108 55.803 0.025 0.000 0.912 58 Q CB 0.679 29.452 28.738 0.058 0.000 1.258 58 Q HN 0.421 nan 8.270 nan 0.000 0.443 59 Y N 1.608 121.978 120.300 0.116 0.000 2.328 59 Y HA 0.230 4.780 4.550 -0.000 0.000 0.337 59 Y C -0.180 175.765 175.900 0.075 0.000 0.966 59 Y CA -0.810 57.357 58.100 0.111 0.000 1.136 59 Y CB 1.436 39.941 38.460 0.075 0.000 1.170 59 Y HN 0.479 nan 8.280 nan 0.000 0.470 60 D N 2.020 122.538 120.400 0.196 0.000 2.198 60 D HA 0.242 4.882 4.640 -0.000 0.000 0.247 60 D C -0.549 175.816 176.300 0.108 0.000 1.010 60 D CA -0.237 53.836 54.000 0.121 0.000 0.880 60 D CB 1.062 41.909 40.800 0.079 0.000 1.209 60 D HN 0.391 nan 8.370 nan 0.000 0.451 61 Q N 0.902 120.749 119.800 0.079 0.000 2.452 61 Q HA -0.172 4.168 4.340 -0.000 0.000 0.318 61 Q C -0.910 175.130 176.000 0.066 0.000 1.386 61 Q CA 0.560 56.401 55.803 0.062 0.000 0.872 61 Q CB -0.556 28.214 28.738 0.053 0.000 1.151 61 Q HN 0.447 nan 8.270 nan 0.000 0.417 62 I N 1.489 122.100 120.570 0.069 0.000 2.353 62 I HA 0.192 4.362 4.170 -0.000 0.000 0.293 62 I C 0.688 176.822 176.117 0.029 0.000 0.992 62 I CA -0.784 60.546 61.300 0.050 0.000 1.268 62 I CB 1.101 39.130 38.000 0.048 0.000 1.387 62 I HN 0.236 nan 8.210 nan 0.000 0.478 63 L N 8.483 129.717 121.223 0.018 0.000 2.380 63 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 63 L C -0.478 176.396 176.870 0.006 0.000 1.138 63 L CA 0.432 55.280 54.840 0.014 0.000 0.832 63 L CB 0.680 42.746 42.059 0.012 0.000 1.124 63 L HN 0.585 nan 8.230 nan 0.000 0.454 64 I N 3.215 123.792 120.570 0.011 0.000 2.722 64 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 64 I C -1.458 174.669 176.117 0.017 0.000 1.267 64 I CA -0.524 60.780 61.300 0.007 0.000 1.036 64 I CB 1.965 39.966 38.000 0.002 0.000 1.281 64 I HN 0.786 nan 8.210 nan 0.000 0.423 65 E N 6.990 127.199 120.200 0.016 0.000 2.109 65 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 65 E C -1.267 175.351 176.600 0.030 0.000 0.954 65 E CA -0.460 55.959 56.400 0.031 0.000 0.779 65 E CB 1.214 30.930 29.700 0.028 0.000 1.093 65 E HN 0.544 nan 8.360 nan 0.000 0.401 69 H N 1.175 120.247 119.070 0.003 0.000 2.476 69 H HA 0.446 5.002 4.556 0.001 0.000 0.328 69 H C -0.504 174.826 175.328 0.004 0.000 1.073 69 H CA -0.513 55.537 56.048 0.004 0.000 1.229 69 H CB 1.890 31.655 29.762 0.005 0.000 1.432 69 H HN -0.056 nan 8.280 nan 0.000 0.477 70 K N 1.704 122.169 120.400 0.107 0.000 2.144 70 K HA 0.646 4.966 4.320 -0.000 0.000 0.270 70 K C -0.699 175.936 176.600 0.058 0.000 1.005 70 K CA -0.492 55.832 56.287 0.062 0.000 0.932 70 K CB 1.352 33.872 32.500 0.033 0.000 1.021 70 K HN 0.711 nan 8.250 nan 0.000 0.462 71 A N 2.737 125.582 122.820 0.042 0.000 2.604 71 A HA 0.590 4.910 4.320 -0.000 0.000 0.295 71 A C -1.379 176.223 177.584 0.029 0.000 1.067 71 A CA -0.756 51.303 52.037 0.037 0.000 0.683 71 A CB 0.904 19.926 19.000 0.037 0.000 1.281 71 A HN 0.627 nan 8.150 nan 0.000 0.407 72 I N 0.940 121.527 120.570 0.029 0.000 2.474 72 I HA 0.773 4.943 4.170 -0.000 0.000 0.294 72 I C 0.616 176.752 176.117 0.033 0.000 1.005 72 I CA -0.279 61.039 61.300 0.030 0.000 1.113 72 I CB 2.341 40.358 38.000 0.029 0.000 1.289 72 I HN 1.075 nan 8.210 nan 0.000 0.436 73 G N 2.678 111.502 108.800 0.039 0.000 2.320 73 G HA2 0.232 4.192 3.960 -0.000 0.000 0.296 73 G HA3 0.232 4.192 3.960 -0.000 0.000 0.296 73 G C -1.245 173.689 174.900 0.057 0.000 1.306 73 G CA -0.678 44.448 45.100 0.043 0.000 0.836 73 G HN 0.379 nan 8.290 nan 0.000 0.517 74 T N 0.230 114.820 114.554 0.060 0.000 2.916 74 T HA 0.459 4.809 4.350 -0.000 0.000 0.303 74 T C 0.031 174.780 174.700 0.081 0.000 1.025 74 T CA 0.177 62.325 62.100 0.080 0.000 1.142 74 T CB 1.105 70.015 68.868 0.069 0.000 0.947 74 T HN 0.664 nan 8.240 nan 0.000 0.544 75 V N 5.072 125.059 119.914 0.121 0.000 2.531 75 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 75 V C -0.202 175.990 176.094 0.164 0.000 1.034 75 V CA -0.871 61.493 62.300 0.107 0.000 0.865 75 V CB 1.657 33.519 31.823 0.066 0.000 0.995 75 V HN 0.702 nan 8.190 nan 0.000 0.424 76 L N 4.956 126.244 121.223 0.109 0.000 2.325 76 L HA 0.755 5.095 4.340 -0.000 0.000 0.278 76 L C -0.796 176.125 176.870 0.085 0.000 1.023 76 L CA -0.867 54.040 54.840 0.111 0.000 0.811 76 L CB 1.981 44.081 42.059 0.068 0.000 1.249 76 L HN 0.357 nan 8.230 nan 0.000 0.431 77 V N 1.619 121.589 119.914 0.093 0.000 2.483 77 V HA 0.928 5.048 4.120 -0.000 0.000 0.297 77 V C 0.242 176.327 176.094 -0.015 0.000 1.027 77 V CA -0.297 62.023 62.300 0.033 0.000 0.855 77 V CB 1.232 33.082 31.823 0.045 0.000 0.995 77 V HN 1.013 nan 8.190 nan 0.000 0.424 78 G N 4.732 113.519 108.800 -0.022 0.000 2.494 78 G HA2 0.520 4.480 3.960 -0.000 0.000 0.308 78 G HA3 0.520 4.480 3.960 -0.000 0.000 0.308 78 G C -3.198 171.688 174.900 -0.022 0.000 1.263 78 G CA -0.720 44.362 45.100 -0.029 0.000 0.840 78 G HN 0.390 nan 8.290 nan 0.000 0.479 79 P HA 0.209 nan 4.420 nan 0.000 0.238 79 P C 0.003 177.297 177.300 -0.010 0.000 1.714 79 P CA 0.350 63.443 63.100 -0.012 0.000 0.908 79 P CB 0.069 31.766 31.700 -0.005 0.000 1.893 80 T N 0.675 115.221 114.554 -0.013 0.000 2.875 80 T HA 0.331 4.681 4.350 -0.000 0.000 0.284 80 T C -1.367 173.324 174.700 -0.016 0.000 0.995 80 T CA -2.417 59.674 62.100 -0.015 0.000 1.060 80 T CB 0.787 69.646 68.868 -0.015 0.000 0.967 80 T HN -0.040 nan 8.240 nan 0.000 0.476 81 P HA 0.056 nan 4.420 nan 0.000 0.216 81 P C 0.504 177.794 177.300 -0.016 0.000 1.153 81 P CA 0.438 63.529 63.100 -0.016 0.000 0.844 81 P CB 0.194 31.884 31.700 -0.016 0.000 0.787 82 V N 0.847 120.751 119.914 -0.017 0.000 2.769 82 V HA 0.282 4.402 4.120 -0.000 0.000 0.312 82 V C -0.253 175.830 176.094 -0.017 0.000 1.058 82 V CA -1.107 61.183 62.300 -0.017 0.000 0.952 82 V CB 1.684 33.496 31.823 -0.017 0.000 1.019 82 V HN -0.041 nan 8.190 nan 0.000 0.445 83 N N 4.968 123.657 118.700 -0.017 0.000 2.475 83 N HA 0.329 5.069 4.740 -0.000 0.000 0.267 83 N C -0.777 174.723 175.510 -0.016 0.000 1.169 83 N CA 0.332 53.371 53.050 -0.017 0.000 0.947 83 N CB 0.918 39.394 38.487 -0.018 0.000 1.061 83 N HN 0.459 nan 8.380 nan 0.000 0.466 84 I N 3.145 123.706 120.570 -0.014 0.000 2.436 84 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 84 I C -0.203 175.907 176.117 -0.011 0.000 1.010 84 I CA -0.721 60.570 61.300 -0.015 0.000 1.098 84 I CB 1.769 39.760 38.000 -0.016 0.000 1.266 84 I HN 0.171 nan 8.210 nan 0.000 0.434 85 I N 5.318 125.880 120.570 -0.013 0.000 2.312 85 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 85 I C 0.748 176.858 176.117 -0.012 0.000 1.008 85 I CA 0.001 61.294 61.300 -0.012 0.000 1.226 85 I CB 0.714 38.705 38.000 -0.017 0.000 1.371 85 I HN 0.628 nan 8.210 nan 0.000 0.468 86 G N 5.526 114.322 108.800 -0.005 0.000 2.613 86 G HA2 0.443 4.403 3.960 -0.000 0.000 0.303 86 G HA3 0.443 4.403 3.960 -0.000 0.000 0.303 86 G C 0.730 175.629 174.900 -0.001 0.000 1.312 86 G CA -0.571 44.527 45.100 -0.004 0.000 1.036 86 G HN 0.572 nan 8.290 nan 0.000 0.513 87 R N -0.519 119.982 120.500 0.001 0.000 2.189 87 R HA -0.101 4.239 4.340 -0.000 0.000 0.223 87 R C 2.259 178.563 176.300 0.008 0.000 1.092 87 R CA 1.442 57.543 56.100 0.003 0.000 0.989 87 R CB -0.253 30.049 30.300 0.004 0.000 0.876 87 R HN 0.797 nan 8.270 nan 0.000 0.457 88 N N 0.428 119.135 118.700 0.011 0.000 2.223 88 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 88 N C 1.590 177.109 175.510 0.016 0.000 1.016 88 N CA 0.928 53.988 53.050 0.016 0.000 0.863 88 N CB -0.107 38.393 38.487 0.022 0.000 0.983 88 N HN 0.178 nan 8.380 nan 0.000 0.429 89 L N -0.151 121.079 121.223 0.011 0.000 2.357 89 L HA 0.171 4.511 4.340 -0.000 0.000 0.211 89 L C 2.126 178.998 176.870 0.003 0.000 1.075 89 L CA 0.154 55.000 54.840 0.010 0.000 0.830 89 L CB -0.179 41.884 42.059 0.007 0.000 0.996 89 L HN 0.191 nan 8.230 nan 0.000 0.467 90 L N 0.068 121.289 121.223 -0.003 0.000 2.131 90 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 90 L C 2.757 179.625 176.870 -0.003 0.000 1.092 90 L CA 1.842 56.675 54.840 -0.011 0.000 0.759 90 L CB -0.963 41.089 42.059 -0.012 0.000 0.903 90 L HN 0.422 nan 8.230 nan 0.000 0.435 91 T N -3.282 111.275 114.554 0.006 0.000 2.867 91 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 91 T C 1.760 176.471 174.700 0.017 0.000 1.057 91 T CA 1.232 63.338 62.100 0.011 0.000 1.136 91 T CB -0.238 68.637 68.868 0.013 0.000 0.874 91 T HN 0.288 nan 8.240 nan 0.000 0.466 92 Q N 1.439 121.251 119.800 0.019 0.000 2.050 92 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 92 Q C 2.156 178.182 176.000 0.042 0.000 0.980 92 Q CA 1.671 57.491 55.803 0.028 0.000 0.840 92 Q CB -0.435 28.320 28.738 0.028 0.000 0.898 92 Q HN 0.876 nan 8.270 nan 0.000 0.424 93 I N -2.644 117.948 120.570 0.037 0.000 3.680 93 I HA 0.331 4.500 4.170 -0.000 0.000 0.306 93 I C 0.603 176.756 176.117 0.060 0.000 1.260 93 I CA 0.452 61.790 61.300 0.064 0.000 1.201 93 I CB -0.699 37.289 38.000 -0.020 0.000 1.009 93 I HN 0.259 nan 8.210 nan 0.000 0.467 94 G N 1.933 110.758 108.800 0.042 0.000 2.359 94 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.298 94 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.298 94 G C -0.067 174.843 174.900 0.016 0.000 1.030 94 G CA 0.200 45.322 45.100 0.037 0.000 1.149 94 G HN 0.693 nan 8.290 nan 0.000 0.512 95 C N 1.877 121.175 119.300 -0.003 0.000 2.355 95 C HA 0.976 5.436 4.460 -0.000 0.000 0.332 95 C C 0.787 175.776 174.990 -0.000 0.000 1.255 95 C CA 0.491 59.500 59.018 -0.014 0.000 1.792 95 C CB 0.904 28.622 27.740 -0.037 0.000 2.300 95 C HN 1.279 nan 8.230 nan 0.000 0.515 96 T N 4.045 118.602 114.554 0.005 0.000 2.906 96 T HA 0.629 4.979 4.350 -0.000 0.000 0.295 96 T C -0.805 173.910 174.700 0.026 0.000 1.075 96 T CA -0.739 61.370 62.100 0.015 0.000 1.005 96 T CB 1.048 69.924 68.868 0.012 0.000 1.136 96 T HN 0.689 nan 8.240 nan 0.000 0.498 97 L N 2.271 123.522 121.223 0.046 0.000 2.334 97 L HA 0.538 4.878 4.340 -0.000 0.000 0.277 97 L C 0.325 177.261 176.870 0.109 0.000 1.075 97 L CA -0.793 54.099 54.840 0.087 0.000 0.804 97 L CB 0.726 42.860 42.059 0.125 0.000 1.174 97 L HN 0.688 nan 8.230 nan 0.000 0.438 98 N N 3.507 122.292 118.700 0.142 0.000 2.260 98 N HA 0.698 5.438 4.740 -0.000 0.000 0.293 98 N C -1.201 174.447 175.510 0.229 0.000 1.058 98 N CA -0.377 52.729 53.050 0.093 0.000 0.824 98 N CB 2.899 41.409 38.487 0.037 0.000 1.551 98 N HN 0.479 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.527 4.527 0.001 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574