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 3i55_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -2.044 113.654 115.700 -0.004 0.000 2.628 2 S HA 0.464 4.934 4.470 -0.000 0.000 0.246 2 S C 0.318 174.915 174.600 -0.004 0.000 1.062 2 S CA 0.678 58.875 58.200 -0.004 0.000 1.028 2 S CB 0.064 63.262 63.200 -0.004 0.000 0.985 2 S HN 0.815 nan 8.310 nan 0.000 0.551 3 S N 0.966 116.663 115.700 -0.004 0.000 2.556 3 S HA 0.623 5.093 4.470 -0.000 0.000 0.271 3 S C -1.091 173.508 174.600 -0.002 0.000 1.135 3 S CA -0.695 57.503 58.200 -0.004 0.000 0.858 3 S CB 1.425 64.621 63.200 -0.007 0.000 1.114 3 S HN 0.041 nan 8.310 nan 0.000 0.468 4 N N 0.818 119.518 118.700 0.001 0.000 2.635 4 N HA 0.360 5.100 4.740 -0.000 0.000 0.307 4 N C 0.165 175.681 175.510 0.009 0.000 1.433 4 N CA -0.057 52.997 53.050 0.007 0.000 0.973 4 N CB 0.282 38.775 38.487 0.009 0.000 1.304 4 N HN 0.899 nan 8.380 nan 0.000 0.507 5 G N 0.243 109.041 108.800 -0.003 0.000 2.476 5 G HA2 0.261 4.221 3.960 -0.000 0.000 0.286 5 G HA3 0.261 4.221 3.960 -0.000 0.000 0.286 5 G C -1.369 173.510 174.900 -0.035 0.000 1.177 5 G CA -1.142 43.948 45.100 -0.016 0.000 0.870 5 G HN 0.108 nan 8.290 nan 0.000 0.528 6 P HA -0.119 nan 4.420 nan 0.000 0.216 6 P C 1.551 178.724 177.300 -0.213 0.000 1.154 6 P CA 1.011 63.969 63.100 -0.237 0.000 0.865 6 P CB 0.134 31.638 31.700 -0.327 0.000 0.789 7 L N -1.393 119.748 121.223 -0.137 0.000 2.612 7 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 7 L C 1.105 177.939 176.870 -0.059 0.000 1.140 7 L CA -0.184 54.594 54.840 -0.102 0.000 0.896 7 L CB -0.782 41.224 42.059 -0.087 0.000 1.065 7 L HN 0.023 nan 8.230 nan 0.000 0.447 8 E N 2.199 122.373 120.200 -0.044 0.000 2.585 8 E HA -0.059 4.291 4.350 -0.000 0.000 0.252 8 E C 0.981 177.569 176.600 -0.019 0.000 0.981 8 E CA 0.895 57.281 56.400 -0.024 0.000 0.943 8 E CB 0.616 30.309 29.700 -0.012 0.000 0.923 8 E HN 0.413 nan 8.360 nan 0.000 0.486 9 G N 4.129 112.918 108.800 -0.017 0.000 2.305 9 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 9 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 9 G C 0.566 175.457 174.900 -0.015 0.000 1.036 9 G CA 0.964 46.056 45.100 -0.013 0.000 0.887 9 G HN 0.684 nan 8.290 nan 0.000 0.505 10 T N -3.278 111.262 114.554 -0.022 0.000 3.269 10 T HA 0.399 4.749 4.350 -0.000 0.000 0.269 10 T C 1.559 176.246 174.700 -0.022 0.000 0.993 10 T CA 0.502 62.588 62.100 -0.024 0.000 0.909 10 T CB 0.525 69.368 68.868 -0.042 0.000 1.115 10 T HN 0.444 nan 8.240 nan 0.000 0.543 11 R N 1.096 121.586 120.500 -0.016 0.000 2.073 11 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 11 R C 2.430 178.724 176.300 -0.009 0.000 1.134 11 R CA 1.928 58.020 56.100 -0.013 0.000 0.952 11 R CB -0.994 29.300 30.300 -0.010 0.000 0.850 11 R HN 0.514 nan 8.270 nan 0.000 0.433 12 G N 1.730 110.527 108.800 -0.005 0.000 2.453 12 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.215 12 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.215 12 G C 1.327 176.229 174.900 0.003 0.000 1.201 12 G CA 1.174 46.273 45.100 -0.000 0.000 0.784 12 G HN 0.513 nan 8.290 nan 0.000 0.545 13 K N 0.020 120.422 120.400 0.004 0.000 2.211 13 K HA 0.116 4.436 4.320 -0.000 0.000 0.203 13 K C 1.027 177.629 176.600 0.003 0.000 1.050 13 K CA 0.689 56.983 56.287 0.011 0.000 0.945 13 K CB -0.211 32.300 32.500 0.019 0.000 0.732 13 K HN 0.300 nan 8.250 nan 0.000 0.451 14 L N 1.802 123.018 121.223 -0.011 0.000 2.828 14 L HA 0.367 4.707 4.340 -0.000 0.000 0.233 14 L C -0.692 176.171 176.870 -0.013 0.000 1.250 14 L CA -0.507 54.320 54.840 -0.021 0.000 1.125 14 L CB 0.208 42.239 42.059 -0.046 0.000 1.432 14 L HN 0.185 nan 8.230 nan 0.000 0.444 15 K N 1.097 121.496 120.400 -0.002 0.000 2.583 15 K HA 0.292 4.612 4.320 -0.000 0.000 0.260 15 K C -1.234 175.370 176.600 0.007 0.000 0.931 15 K CA -0.593 55.694 56.287 0.001 0.000 0.849 15 K CB 2.067 34.566 32.500 -0.002 0.000 1.347 15 K HN 0.219 nan 8.250 nan 0.000 0.425 16 N N 2.163 120.867 118.700 0.008 0.000 2.513 16 N HA 0.141 4.881 4.740 -0.000 0.000 0.274 16 N C -0.909 174.606 175.510 0.009 0.000 1.189 16 N CA -0.614 52.443 53.050 0.011 0.000 0.975 16 N CB 0.899 39.393 38.487 0.011 0.000 1.157 16 N HN 0.239 nan 8.380 nan 0.000 0.465 17 K N 2.014 122.420 120.400 0.010 0.000 2.295 17 K HA 0.117 4.437 4.320 -0.000 0.000 0.270 17 K C -1.638 174.967 176.600 0.007 0.000 1.011 17 K CA -1.448 54.844 56.287 0.008 0.000 0.953 17 K CB 0.588 33.094 32.500 0.010 0.000 0.956 17 K HN 0.249 nan 8.250 nan 0.000 0.477 18 P HA -0.298 nan 4.420 nan 0.000 0.222 18 P C 0.222 177.525 177.300 0.005 0.000 1.147 18 P CA 1.837 64.939 63.100 0.004 0.000 0.958 18 P CB 0.127 31.829 31.700 0.004 0.000 0.788 19 R N -0.862 119.641 120.500 0.005 0.000 2.377 19 R HA -0.059 4.281 4.340 -0.000 0.000 0.207 19 R C 0.573 176.877 176.300 0.006 0.000 1.075 19 R CA 0.747 56.850 56.100 0.006 0.000 1.035 19 R CB -0.505 29.799 30.300 0.006 0.000 0.857 19 R HN 0.367 nan 8.270 nan 0.000 0.475 20 D N -0.077 120.327 120.400 0.007 0.000 2.440 20 D HA 0.008 4.648 4.640 -0.000 0.000 0.216 20 D C 0.472 176.776 176.300 0.007 0.000 1.150 20 D CA -0.121 53.884 54.000 0.009 0.000 0.832 20 D CB 0.489 41.296 40.800 0.012 0.000 0.992 20 D HN 0.110 nan 8.370 nan 0.000 0.502 21 R N 0.970 121.474 120.500 0.006 0.000 2.919 21 R HA 0.248 4.588 4.340 -0.000 0.000 0.284 21 R C 0.793 177.096 176.300 0.004 0.000 1.104 21 R CA 0.893 56.996 56.100 0.005 0.000 1.207 21 R CB 0.135 30.438 30.300 0.003 0.000 1.162 21 R HN 0.148 nan 8.270 nan 0.000 0.561 22 G N 0.441 109.243 108.800 0.003 0.000 2.939 22 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.278 22 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.278 22 G C -0.471 174.430 174.900 0.002 0.000 1.487 22 G CA -0.096 45.005 45.100 0.003 0.000 0.935 22 G HN 0.727 nan 8.290 nan 0.000 0.553 23 T N 0.980 115.535 114.554 0.001 0.000 2.902 23 T HA 0.335 4.685 4.350 -0.000 0.000 0.317 23 T C 1.003 175.702 174.700 -0.002 0.000 1.064 23 T CA 1.005 63.105 62.100 -0.000 0.000 1.130 23 T CB 0.227 69.095 68.868 -0.000 0.000 1.073 23 T HN 0.924 nan 8.240 nan 0.000 0.524 24 S N 2.832 118.529 115.700 -0.005 0.000 2.651 24 S HA 0.510 4.980 4.470 -0.000 0.000 0.291 24 S C -2.140 172.455 174.600 -0.008 0.000 1.141 24 S CA -1.219 56.976 58.200 -0.008 0.000 1.027 24 S CB 1.042 64.232 63.200 -0.017 0.000 1.043 24 S HN 0.508 nan 8.310 nan 0.000 0.530 25 P HA 0.182 nan 4.420 nan 0.000 0.267 25 P C -2.075 175.221 177.300 -0.007 0.000 1.200 25 P CA -0.797 62.300 63.100 -0.005 0.000 0.772 25 P CB 0.037 31.736 31.700 -0.003 0.000 0.855 26 P HA -0.040 nan 4.420 nan 0.000 0.230 26 P C 1.417 178.716 177.300 -0.001 0.000 1.168 26 P CA 0.416 63.514 63.100 -0.002 0.000 0.793 26 P CB 0.188 31.887 31.700 -0.001 0.000 0.851 27 Q N 1.526 121.324 119.800 -0.004 0.000 2.173 27 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 27 Q C 1.964 177.960 176.000 -0.008 0.000 0.989 27 Q CA 1.884 57.682 55.803 -0.008 0.000 0.872 27 Q CB -0.473 28.258 28.738 -0.011 0.000 0.909 27 Q HN 0.298 nan 8.270 nan 0.000 0.420 28 R N -1.696 118.805 120.500 0.001 0.000 2.334 28 R HA 0.388 4.728 4.340 -0.000 0.000 0.216 28 R C 1.421 177.742 176.300 0.036 0.000 0.905 28 R CA 0.660 56.770 56.100 0.017 0.000 1.064 28 R CB 0.087 30.401 30.300 0.023 0.000 1.046 28 R HN 0.127 nan 8.270 nan 0.000 0.508 29 A N 1.275 124.107 122.820 0.020 0.000 2.275 29 A HA 0.145 4.465 4.320 -0.000 0.000 0.212 29 A C 1.691 179.314 177.584 0.064 0.000 1.201 29 A CA 0.448 52.502 52.037 0.028 0.000 0.843 29 A CB 0.276 19.276 19.000 0.001 0.000 0.873 29 A HN 0.241 nan 8.150 nan 0.000 0.492 30 V N -3.685 116.261 119.914 0.053 0.000 3.502 30 V HA 0.233 4.353 4.120 -0.000 0.000 0.288 30 V C 0.393 176.517 176.094 0.049 0.000 1.461 30 V CA 0.128 62.462 62.300 0.056 0.000 1.029 30 V CB -0.639 31.199 31.823 0.024 0.000 0.843 30 V HN 0.244 nan 8.190 nan 0.000 0.438 31 E N 2.607 122.816 120.200 0.015 0.000 2.708 31 E HA -0.027 4.323 4.350 -0.000 0.000 0.260 31 E C -0.045 176.480 176.600 -0.124 0.000 0.937 31 E CA 0.702 57.028 56.400 -0.124 0.000 0.953 31 E CB 0.206 29.784 29.700 -0.203 0.000 0.915 31 E HN 0.520 nan 8.360 nan 0.000 0.487 32 E N 3.810 123.881 120.200 -0.216 0.000 2.134 32 E HA 0.232 4.582 4.350 -0.000 0.000 0.278 32 E C -0.714 175.736 176.600 -0.250 0.000 0.959 32 E CA -0.384 55.994 56.400 -0.037 0.000 0.783 32 E CB 0.564 30.270 29.700 0.010 0.000 1.095 32 E HN 0.339 nan 8.360 nan 0.000 0.399 33 F N 1.043 121.083 119.950 0.151 0.000 2.483 33 F HA 0.299 4.826 4.527 -0.000 0.000 0.329 33 F C 0.899 176.783 175.800 0.140 0.000 1.064 33 F CA -0.638 57.359 58.000 -0.005 0.000 0.986 33 F CB 1.255 40.043 39.000 -0.353 0.000 1.218 33 F HN 0.124 nan 8.300 nan 0.000 0.484 34 D N 0.659 121.210 120.400 0.251 0.000 2.256 34 D HA 0.169 4.809 4.640 -0.000 0.000 0.246 34 D C -1.157 175.235 176.300 0.154 0.000 1.042 34 D CA -0.528 53.575 54.000 0.172 0.000 0.841 34 D CB 1.552 42.408 40.800 0.092 0.000 1.223 34 D HN 0.438 nan 8.370 nan 0.000 0.470 35 D N 0.318 120.799 120.400 0.134 0.000 2.648 35 D HA 0.253 4.893 4.640 -0.000 0.000 0.229 35 D C 1.519 177.855 176.300 0.060 0.000 1.119 35 D CA 1.515 55.572 54.000 0.095 0.000 0.850 35 D CB 0.381 41.223 40.800 0.069 0.000 1.169 35 D HN 0.706 nan 8.370 nan 0.000 0.489 36 G N 1.861 110.684 108.800 0.040 0.000 2.279 36 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.223 36 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.223 36 G C 0.218 175.124 174.900 0.011 0.000 1.015 36 G CA -0.263 44.849 45.100 0.019 0.000 0.621 36 G HN 0.564 nan 8.290 nan 0.000 0.506 37 E N 1.733 121.950 120.200 0.028 0.000 2.452 37 E HA 0.226 4.576 4.350 -0.000 0.000 0.261 37 E C 0.134 176.709 176.600 -0.041 0.000 0.987 37 E CA 0.235 56.648 56.400 0.022 0.000 0.926 37 E CB 0.484 30.245 29.700 0.102 0.000 0.934 37 E HN 0.155 nan 8.360 nan 0.000 0.452 38 K N 2.142 122.511 120.400 -0.052 0.000 2.249 38 K HA 0.267 4.587 4.320 -0.000 0.000 0.280 38 K C -0.162 176.330 176.600 -0.180 0.000 1.033 38 K CA -0.305 55.925 56.287 -0.094 0.000 0.946 38 K CB 1.228 33.693 32.500 -0.059 0.000 1.005 38 K HN 0.377 nan 8.250 nan 0.000 0.469 39 V N -0.381 119.395 119.914 -0.230 0.000 3.007 39 V HA 0.439 4.559 4.120 -0.000 0.000 0.311 39 V C -0.761 175.229 176.094 -0.173 0.000 1.120 39 V CA -1.063 61.038 62.300 -0.332 0.000 0.980 39 V CB 1.667 33.167 31.823 -0.539 0.000 1.033 39 V HN 0.799 nan 8.190 nan 0.000 0.429 40 H N 3.313 122.324 119.070 -0.098 0.000 2.552 40 H HA 0.619 5.175 4.556 -0.000 0.000 0.311 40 H C -1.009 174.302 175.328 -0.027 0.000 1.071 40 H CA -0.807 55.211 56.048 -0.051 0.000 1.307 40 H CB 1.673 31.434 29.762 -0.003 0.000 1.416 40 H HN 0.464 nan 8.280 nan 0.000 0.464 41 L N 3.992 125.264 121.223 0.082 0.000 2.290 41 L HA 0.278 4.618 4.340 -0.000 0.000 0.284 41 L C -0.010 177.050 176.870 0.318 0.000 1.078 41 L CA -0.003 54.896 54.840 0.099 0.000 0.815 41 L CB 0.464 42.289 42.059 -0.390 0.000 1.162 41 L HN 0.551 nan 8.230 nan 0.000 0.435 42 K N 3.654 124.340 120.400 0.476 0.000 2.589 42 K HA 0.507 4.827 4.320 -0.000 0.000 0.253 42 K C -1.233 175.560 176.600 0.322 0.000 0.974 42 K CA -0.272 56.232 56.287 0.361 0.000 0.835 42 K CB 0.887 33.517 32.500 0.215 0.000 1.272 42 K HN 0.433 nan 8.250 nan 0.000 0.444 43 I N 2.363 123.024 120.570 0.151 0.000 2.638 43 I HA 0.134 4.304 4.170 -0.000 0.000 0.286 43 I C 0.123 176.368 176.117 0.213 0.000 1.088 43 I CA -0.237 61.096 61.300 0.054 0.000 1.397 43 I CB 0.812 38.622 38.000 -0.316 0.000 1.414 43 I HN 0.625 nan 8.210 nan 0.000 0.566 44 D N 7.711 128.345 120.400 0.389 0.000 2.359 44 D HA 0.222 4.862 4.640 -0.000 0.000 0.230 44 D C -1.804 174.568 176.300 0.119 0.000 1.118 44 D CA -2.227 51.858 54.000 0.141 0.000 0.844 44 D CB 1.788 42.577 40.800 -0.019 0.000 1.059 44 D HN 0.142 nan 8.370 nan 0.000 0.493 45 P HA -0.126 nan 4.420 nan 0.000 0.216 45 P C 1.191 178.509 177.300 0.031 0.000 1.150 45 P CA 1.033 64.152 63.100 0.031 0.000 0.843 45 P CB 0.339 32.049 31.700 0.017 0.000 0.787 46 S N -1.285 114.431 115.700 0.027 0.000 2.442 46 S HA -0.032 4.438 4.470 -0.000 0.000 0.236 46 S C 0.973 175.586 174.600 0.021 0.000 1.007 46 S CA 0.571 58.781 58.200 0.017 0.000 0.965 46 S CB -0.554 62.650 63.200 0.007 0.000 0.773 46 S HN -0.043 nan 8.310 nan 0.000 0.504 47 V N 2.788 122.728 119.914 0.043 0.000 2.509 47 V HA 0.225 4.345 4.120 -0.000 0.000 0.284 47 V C -1.751 174.409 176.094 0.109 0.000 1.047 47 V CA -1.364 60.971 62.300 0.057 0.000 0.952 47 V CB 1.505 33.316 31.823 -0.019 0.000 0.988 47 V HN 0.125 nan 8.190 nan 0.000 0.469 48 P HA 0.123 nan 4.420 nan 0.000 0.215 48 P C 0.034 177.365 177.300 0.051 0.000 1.134 48 P CA 0.166 63.294 63.100 0.046 0.000 0.894 48 P CB 0.460 32.173 31.700 0.022 0.000 0.805 49 N N 0.102 118.848 118.700 0.076 0.000 2.509 49 N HA 0.382 5.122 4.740 -0.000 0.000 0.287 49 N C 0.929 176.524 175.510 0.141 0.000 1.121 49 N CA 0.638 53.732 53.050 0.073 0.000 0.977 49 N CB 0.638 39.158 38.487 0.055 0.000 1.167 49 N HN 0.152 nan 8.380 nan 0.000 0.476 50 G N 1.050 109.906 108.800 0.094 0.000 2.140 50 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.211 50 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.211 50 G C -0.146 174.765 174.900 0.019 0.000 1.013 50 G CA -0.383 44.801 45.100 0.140 0.000 0.705 50 G HN 0.530 nan 8.290 nan 0.000 0.508 51 R N -0.394 119.985 120.500 -0.202 0.000 2.428 51 R HA 0.633 4.973 4.340 -0.000 0.000 0.294 51 R C 0.660 176.791 176.300 -0.282 0.000 1.000 51 R CA -0.531 55.231 56.100 -0.564 0.000 0.960 51 R CB 0.680 30.653 30.300 -0.545 0.000 1.076 51 R HN 0.336 nan 8.270 nan 0.000 0.475 52 F N -0.955 118.953 119.950 -0.069 0.000 2.375 52 F HA 0.295 4.822 4.527 -0.000 0.000 0.317 52 F C 0.708 176.593 175.800 0.142 0.000 1.124 52 F CA -1.299 56.758 58.000 0.095 0.000 1.050 52 F CB 0.124 39.218 39.000 0.156 0.000 1.314 52 F HN 0.344 nan 8.300 nan 0.000 0.511 53 H N 2.586 121.941 119.070 0.475 0.000 3.091 53 H HA 0.135 4.691 4.556 -0.000 0.000 0.289 53 H C -1.850 173.564 175.328 0.143 0.000 0.995 53 H CA -1.875 54.284 56.048 0.184 0.000 1.461 53 H CB 1.067 30.869 29.762 0.066 0.000 1.510 53 H HN 0.301 nan 8.280 nan 0.000 0.546 54 P HA -0.291 nan 4.420 nan 0.000 0.222 54 P C 1.552 178.953 177.300 0.169 0.000 1.155 54 P CA 2.126 65.286 63.100 0.101 0.000 0.890 54 P CB -0.008 31.653 31.700 -0.065 0.000 0.790 55 R N -1.337 119.245 120.500 0.137 0.000 2.276 55 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 55 R C 0.890 177.025 176.300 -0.275 0.000 1.161 55 R CA 1.178 57.147 56.100 -0.220 0.000 1.007 55 R CB -0.554 29.377 30.300 -0.615 0.000 0.867 55 R HN 0.182 nan 8.270 nan 0.000 0.472 56 F N 0.022 120.095 119.950 0.206 0.000 2.664 56 F HA 0.242 4.769 4.527 0.000 0.000 0.303 56 F C 0.053 175.873 175.800 0.035 0.000 1.092 56 F CA -0.988 57.028 58.000 0.027 0.000 1.305 56 F CB -0.075 38.819 39.000 -0.177 0.000 1.054 56 F HN -0.200 nan 8.300 nan 0.000 0.565 57 D N 0.073 120.699 120.400 0.377 0.000 2.455 57 D HA 0.389 5.029 4.640 -0.000 0.000 0.241 57 D C 1.382 177.773 176.300 0.152 0.000 1.138 57 D CA 1.577 55.774 54.000 0.329 0.000 0.877 57 D CB 0.889 41.842 40.800 0.255 0.000 1.187 57 D HN 0.379 nan 8.370 nan 0.000 0.451 58 G N 2.006 110.871 108.800 0.108 0.000 2.213 58 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 58 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 58 G C 0.393 175.287 174.900 -0.009 0.000 0.991 58 G CA -0.311 44.807 45.100 0.030 0.000 0.629 58 G HN 0.499 nan 8.290 nan 0.000 0.517 59 Q N 0.985 120.782 119.800 -0.006 0.000 2.373 59 Q HA 0.438 4.778 4.340 -0.000 0.000 0.255 59 Q C -0.325 175.654 176.000 -0.036 0.000 0.980 59 Q CA 0.758 56.536 55.803 -0.042 0.000 0.882 59 Q CB 0.923 29.605 28.738 -0.093 0.000 1.249 59 Q HN 0.266 nan 8.270 nan 0.000 0.438 60 T N 2.020 116.566 114.554 -0.012 0.000 2.821 60 T HA 0.519 4.869 4.350 -0.000 0.000 0.307 60 T C 0.056 174.743 174.700 -0.023 0.000 1.034 60 T CA -0.565 61.576 62.100 0.069 0.000 0.953 60 T CB 1.082 70.039 68.868 0.148 0.000 0.968 60 T HN 0.644 nan 8.240 nan 0.000 0.462 61 G N 1.473 110.226 108.800 -0.078 0.000 2.705 61 G HA2 0.632 4.592 3.960 -0.000 0.000 0.299 61 G HA3 0.632 4.592 3.960 -0.000 0.000 0.299 61 G C -0.805 174.030 174.900 -0.108 0.000 1.315 61 G CA -0.631 44.399 45.100 -0.116 0.000 1.045 61 G HN 0.504 nan 8.290 nan 0.000 0.517 62 T N 0.670 115.164 114.554 -0.100 0.000 2.864 62 T HA 0.323 4.673 4.350 -0.000 0.000 0.310 62 T C 0.026 174.685 174.700 -0.069 0.000 1.040 62 T CA -0.234 61.819 62.100 -0.078 0.000 0.977 62 T CB 1.310 70.148 68.868 -0.049 0.000 0.976 62 T HN 0.347 nan 8.240 nan 0.000 0.459 63 V N 4.793 124.660 119.914 -0.077 0.000 2.486 63 V HA -0.000 4.120 4.120 -0.000 0.000 0.290 63 V C 0.874 176.987 176.094 0.031 0.000 0.991 63 V CA 0.670 62.959 62.300 -0.018 0.000 1.142 63 V CB -0.180 31.647 31.823 0.006 0.000 0.926 63 V HN 0.794 nan 8.190 nan 0.000 0.472 64 E N 4.484 124.704 120.200 0.033 0.000 3.269 64 E HA 0.466 4.816 4.350 -0.000 0.000 0.221 64 E C 0.665 177.290 176.600 0.042 0.000 1.113 64 E CA 0.393 56.809 56.400 0.028 0.000 1.385 64 E CB 1.019 30.720 29.700 0.001 0.000 1.345 64 E HN 0.971 nan 8.360 nan 0.000 0.435 65 G N 2.104 110.950 108.800 0.076 0.000 2.612 65 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 65 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 65 G C -0.713 174.220 174.900 0.054 0.000 1.274 65 G CA -0.634 44.500 45.100 0.056 0.000 0.849 65 G HN 0.261 nan 8.290 nan 0.000 0.595 66 K N -1.001 119.382 120.400 -0.027 0.000 2.443 66 K HA 0.809 5.129 4.320 -0.000 0.000 0.251 66 K C -0.602 175.945 176.600 -0.088 0.000 0.972 66 K CA -1.057 55.162 56.287 -0.114 0.000 0.833 66 K CB 2.375 34.625 32.500 -0.417 0.000 1.317 66 K HN 0.661 nan 8.250 nan 0.000 0.441 67 Q N 1.061 120.815 119.800 -0.076 0.000 2.357 67 Q HA 0.407 4.747 4.340 -0.000 0.000 0.266 67 Q C 0.038 176.006 176.000 -0.053 0.000 1.021 67 Q CA 0.333 56.109 55.803 -0.044 0.000 0.784 67 Q CB 1.373 30.104 28.738 -0.011 0.000 1.243 67 Q HN 0.973 nan 8.270 nan 0.000 0.465 68 G N 3.538 112.307 108.800 -0.052 0.000 2.550 68 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.277 68 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.277 68 G C 0.210 175.061 174.900 -0.081 0.000 1.190 68 G CA 0.239 45.311 45.100 -0.045 0.000 0.971 68 G HN 0.732 nan 8.290 nan 0.000 0.559 69 D N 1.518 121.881 120.400 -0.062 0.000 2.333 69 D HA 0.375 5.015 4.640 -0.000 0.000 0.208 69 D C 1.634 177.861 176.300 -0.122 0.000 0.984 69 D CA 1.038 54.987 54.000 -0.085 0.000 0.873 69 D CB -0.014 40.774 40.800 -0.020 0.000 0.935 69 D HN 0.801 nan 8.370 nan 0.000 0.521 70 A N 0.151 122.935 122.820 -0.060 0.000 2.313 70 A HA 0.372 4.692 4.320 -0.000 0.000 0.261 70 A C -0.596 176.936 177.584 -0.086 0.000 1.090 70 A CA -0.174 51.874 52.037 0.020 0.000 0.807 70 A CB 0.278 19.325 19.000 0.078 0.000 1.055 70 A HN -0.024 nan 8.150 nan 0.000 0.492 71 Y N -0.165 120.171 120.300 0.060 0.000 2.453 71 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 71 Y C 0.597 176.504 175.900 0.011 0.000 1.186 71 Y CA -0.195 57.925 58.100 0.032 0.000 1.200 71 Y CB 1.568 40.032 38.460 0.007 0.000 1.247 71 Y HN 0.494 nan 8.280 nan 0.000 0.482 72 K N 2.035 122.530 120.400 0.159 0.000 2.484 72 K HA 0.403 4.723 4.320 -0.000 0.000 0.226 72 K C -1.404 175.218 176.600 0.037 0.000 1.031 72 K CA -0.358 55.969 56.287 0.068 0.000 1.026 72 K CB 0.993 33.513 32.500 0.033 0.000 1.412 72 K HN 0.318 nan 8.250 nan 0.000 0.492 73 V N 2.116 122.026 119.914 -0.007 0.000 2.607 73 V HA 0.097 4.217 4.120 -0.000 0.000 0.289 73 V C 0.048 176.073 176.094 -0.115 0.000 1.053 73 V CA -0.413 61.840 62.300 -0.079 0.000 0.996 73 V CB 1.210 32.947 31.823 -0.144 0.000 0.995 73 V HN 0.533 nan 8.190 nan 0.000 0.476 74 D N 3.698 124.033 120.400 -0.109 0.000 2.233 74 D HA 0.654 5.294 4.640 -0.000 0.000 0.240 74 D C -0.295 175.919 176.300 -0.144 0.000 1.074 74 D CA -0.018 53.911 54.000 -0.117 0.000 0.838 74 D CB 1.580 42.334 40.800 -0.077 0.000 1.124 74 D HN 0.460 nan 8.370 nan 0.000 0.475 75 I N -1.443 119.017 120.570 -0.183 0.000 3.343 75 I HA 0.669 4.839 4.170 -0.000 0.000 0.315 75 I C -1.060 174.965 176.117 -0.153 0.000 1.153 75 I CA -1.168 60.021 61.300 -0.185 0.000 0.952 75 I CB 1.697 39.530 38.000 -0.277 0.000 1.287 75 I HN 0.016 nan 8.210 nan 0.000 0.472 76 V N 2.188 122.033 119.914 -0.115 0.000 2.398 76 V HA 0.342 4.462 4.120 -0.000 0.000 0.282 76 V C -1.056 175.011 176.094 -0.044 0.000 1.014 76 V CA -0.355 61.900 62.300 -0.075 0.000 0.838 76 V CB 0.986 32.780 31.823 -0.049 0.000 1.018 76 V HN 0.816 nan 8.190 nan 0.000 0.432 77 D N 3.786 124.169 120.400 -0.028 0.000 2.339 77 D HA 0.380 5.020 4.640 -0.000 0.000 0.256 77 D C 1.237 177.551 176.300 0.025 0.000 1.214 77 D CA 1.619 55.646 54.000 0.044 0.000 0.877 77 D CB 1.671 42.544 40.800 0.121 0.000 1.111 77 D HN 0.730 nan 8.370 nan 0.000 0.478 78 G N 4.238 113.051 108.800 0.023 0.000 2.952 78 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.346 78 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.346 78 G C 0.941 175.841 174.900 0.001 0.000 1.191 78 G CA 0.874 45.980 45.100 0.011 0.000 0.961 78 G HN 0.801 nan 8.290 nan 0.000 0.588 79 G N -0.064 108.736 108.800 -0.000 0.000 2.815 79 G HA2 0.450 4.410 3.960 -0.000 0.000 0.215 79 G HA3 0.450 4.410 3.960 -0.000 0.000 0.215 79 G C 0.538 175.432 174.900 -0.009 0.000 1.054 79 G CA 1.085 46.181 45.100 -0.006 0.000 0.832 79 G HN 0.742 nan 8.290 nan 0.000 0.557 80 K N 1.766 122.162 120.400 -0.007 0.000 2.234 80 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 80 K C -0.323 176.260 176.600 -0.028 0.000 1.039 80 K CA -0.304 55.976 56.287 -0.012 0.000 0.928 80 K CB 0.668 33.167 32.500 -0.003 0.000 1.039 80 K HN 0.146 nan 8.250 nan 0.000 0.470 81 E N 3.710 123.888 120.200 -0.037 0.000 2.283 81 E HA 0.194 4.544 4.350 -0.000 0.000 0.278 81 E C -0.876 175.681 176.600 -0.073 0.000 1.027 81 E CA -0.344 56.022 56.400 -0.058 0.000 0.843 81 E CB 1.354 31.025 29.700 -0.048 0.000 1.062 81 E HN 0.394 nan 8.360 nan 0.000 0.401 82 K N 1.209 121.537 120.400 -0.120 0.000 2.477 82 K HA 0.387 4.707 4.320 -0.000 0.000 0.255 82 K C -1.074 175.426 176.600 -0.167 0.000 0.952 82 K CA -0.788 55.413 56.287 -0.142 0.000 0.826 82 K CB 2.299 34.676 32.500 -0.205 0.000 1.331 82 K HN 0.251 nan 8.250 nan 0.000 0.437 83 T N 2.261 116.739 114.554 -0.126 0.000 2.801 83 T HA 0.410 4.760 4.350 -0.000 0.000 0.306 83 T C -0.105 174.527 174.700 -0.114 0.000 1.020 83 T CA -0.492 61.544 62.100 -0.108 0.000 0.948 83 T CB -0.021 68.813 68.868 -0.056 0.000 0.962 83 T HN 0.300 nan 8.240 nan 0.000 0.465 84 I N 4.004 124.479 120.570 -0.159 0.000 2.331 84 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 84 I C 0.160 176.268 176.117 -0.015 0.000 0.998 84 I CA -0.690 60.533 61.300 -0.128 0.000 1.267 84 I CB 1.264 39.089 38.000 -0.292 0.000 1.386 84 I HN 0.442 nan 8.210 nan 0.000 0.476 85 I N 7.510 128.115 120.570 0.059 0.000 2.291 85 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 85 I C -0.383 175.836 176.117 0.170 0.000 1.064 85 I CA -0.113 61.246 61.300 0.098 0.000 1.269 85 I CB 1.241 39.290 38.000 0.083 0.000 1.418 85 I HN 0.282 nan 8.210 nan 0.000 0.485 86 V N 6.142 126.178 119.914 0.203 0.000 3.007 86 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 86 V C -0.073 176.200 176.094 0.299 0.000 1.120 86 V CA -0.277 62.196 62.300 0.287 0.000 0.980 86 V CB 2.742 34.808 31.823 0.406 0.000 1.033 86 V HN 0.793 nan 8.190 nan 0.000 0.429 87 T N 2.863 117.612 114.554 0.324 0.000 2.907 87 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 87 T C 1.307 176.181 174.700 0.290 0.000 1.004 87 T CA 0.140 62.428 62.100 0.314 0.000 1.063 87 T CB 1.585 70.598 68.868 0.241 0.000 0.992 87 T HN 1.481 nan 8.240 nan 0.000 0.483 88 A N 2.315 125.328 122.820 0.322 0.000 1.940 88 A HA -0.079 4.241 4.320 -0.000 0.000 0.221 88 A C 2.642 180.303 177.584 0.128 0.000 1.190 88 A CA 2.456 54.651 52.037 0.263 0.000 0.647 88 A CB -1.646 17.574 19.000 0.366 0.000 0.821 88 A HN 1.486 nan 8.150 nan 0.000 0.457 89 A N -1.589 121.238 122.820 0.012 0.000 2.093 89 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 89 A C 1.565 178.930 177.584 -0.366 0.000 1.162 89 A CA 1.714 53.624 52.037 -0.211 0.000 0.655 89 A CB -0.752 18.028 19.000 -0.367 0.000 0.805 89 A HN 0.732 nan 8.150 nan 0.000 0.461 90 H N -1.758 117.373 119.070 0.102 0.000 2.469 90 H HA 0.523 5.079 4.556 -0.000 0.000 0.286 90 H C -0.729 174.690 175.328 0.152 0.000 1.106 90 H CA -0.087 56.032 56.048 0.119 0.000 1.055 90 H CB -0.125 29.696 29.762 0.098 0.000 1.618 90 H HN 0.311 nan 8.280 nan 0.000 0.559 91 L N 1.100 122.401 121.223 0.131 0.000 2.409 91 L HA 0.555 4.895 4.340 -0.000 0.000 0.262 91 L C -0.341 176.574 176.870 0.074 0.000 0.992 91 L CA -1.023 53.819 54.840 0.004 0.000 0.817 91 L CB 2.320 44.185 42.059 -0.324 0.000 1.350 91 L HN -0.104 nan 8.230 nan 0.000 0.411 92 R N 1.606 122.122 120.500 0.026 0.000 2.574 92 R HA 0.385 4.725 4.340 -0.000 0.000 0.288 92 R C -0.838 175.450 176.300 -0.020 0.000 1.004 92 R CA -0.888 55.267 56.100 0.091 0.000 0.895 92 R CB 2.197 32.563 30.300 0.110 0.000 1.191 92 R HN 0.573 nan 8.270 nan 0.000 0.444 93 R N 1.887 122.472 120.500 0.142 0.000 2.484 93 R HA -0.013 4.327 4.340 -0.000 0.000 0.293 93 R C 0.002 176.195 176.300 -0.179 0.000 1.023 93 R CA 0.178 56.323 56.100 0.075 0.000 1.037 93 R CB 0.676 31.060 30.300 0.139 0.000 0.951 93 R HN 0.581 nan 8.270 nan 0.000 0.418 94 Q N 3.400 123.004 119.800 -0.327 0.000 2.373 94 Q HA 0.023 4.363 4.340 -0.000 0.000 0.255 94 Q C -0.747 175.194 176.000 -0.098 0.000 0.980 94 Q CA 0.000 55.567 55.803 -0.394 0.000 0.882 94 Q CB 0.651 29.209 28.738 -0.300 0.000 1.249 94 Q HN 0.781 nan 8.270 nan 0.000 0.438 95 E N 0.000 120.201 120.200 0.001 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.419 56.400 0.031 0.000 0.976 95 E CB 0.000 29.709 29.700 0.015 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440