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 1swg_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXXXESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 16 G C 0.000 174.750 174.900 -0.249 0.000 0.946 16 G CA 0.000 45.037 45.100 -0.104 0.000 0.502 17 I N 0.881 121.101 120.570 -0.584 0.000 2.286 17 I HA 0.034 4.204 4.170 -0.001 0.000 0.245 17 I C 1.525 177.596 176.117 -0.076 0.000 1.104 17 I CA 1.030 62.115 61.300 -0.357 0.000 1.397 17 I CB -0.205 37.402 38.000 -0.654 0.000 1.072 17 I HN 0.313 nan 8.210 nan 0.000 0.417 18 T N 1.831 116.268 114.554 -0.196 0.000 2.871 18 T HA 0.393 4.742 4.350 -0.001 0.000 0.296 18 T C 0.257 174.885 174.700 -0.119 0.000 0.998 18 T CA 0.828 62.828 62.100 -0.167 0.000 1.162 18 T CB 0.252 69.022 68.868 -0.164 0.000 0.947 18 T HN 0.665 nan 8.240 nan 0.000 0.536 19 G N 2.533 111.242 108.800 -0.151 0.000 2.352 19 G HA2 0.302 4.262 3.960 -0.001 0.000 0.283 19 G HA3 0.302 4.262 3.960 -0.001 0.000 0.283 19 G C -1.040 173.701 174.900 -0.266 0.000 1.308 19 G CA -0.933 44.027 45.100 -0.234 0.000 0.892 19 G HN 0.619 nan 8.290 nan 0.000 0.504 20 T N 1.005 115.355 114.554 -0.341 0.000 2.758 20 T HA 0.600 4.949 4.350 -0.001 0.000 0.285 20 T C -1.079 173.431 174.700 -0.318 0.000 0.981 20 T CA 0.125 62.067 62.100 -0.264 0.000 0.965 20 T CB 0.637 69.395 68.868 -0.183 0.000 0.927 20 T HN 0.441 nan 8.240 nan 0.000 0.448 21 W N 1.928 123.118 121.300 -0.184 0.000 2.719 21 W HA 0.689 5.349 4.660 -0.000 0.000 0.352 21 W C -0.835 175.714 176.519 0.050 0.000 1.085 21 W CA -0.941 56.443 57.345 0.065 0.000 1.187 21 W CB 0.979 30.556 29.460 0.195 0.000 1.417 21 W HN 0.529 nan 8.180 nan 0.000 0.557 22 Y N 1.901 122.506 120.300 0.508 0.000 2.499 22 Y HA 0.307 4.857 4.550 -0.001 0.000 0.347 22 Y C 0.299 176.362 175.900 0.271 0.000 0.987 22 Y CA -1.075 57.221 58.100 0.325 0.000 1.044 22 Y CB 1.704 40.256 38.460 0.153 0.000 1.245 22 Y HN 0.435 nan 8.280 nan 0.000 0.461 23 N N 0.827 119.628 118.700 0.169 0.000 2.471 23 N HA 0.103 4.843 4.740 -0.001 0.000 0.288 23 N C 0.679 176.193 175.510 0.006 0.000 1.220 23 N CA -0.807 52.122 53.050 -0.201 0.000 0.893 23 N CB 0.700 38.726 38.487 -0.768 0.000 1.256 23 N HN 0.667 nan 8.380 nan 0.000 0.534 24 Q N 0.268 120.057 119.800 -0.018 0.000 2.404 24 Q HA -0.168 4.172 4.340 -0.001 0.000 0.214 24 Q C 0.518 176.539 176.000 0.035 0.000 0.992 24 Q CA 1.613 57.429 55.803 0.021 0.000 0.899 24 Q CB -0.513 28.239 28.738 0.024 0.000 0.921 24 Q HN 0.787 nan 8.270 nan 0.000 0.453 25 L N -0.705 120.542 121.223 0.041 0.000 2.567 25 L HA 0.231 4.570 4.340 -0.001 0.000 0.225 25 L C 1.397 178.319 176.870 0.086 0.000 1.119 25 L CA 0.416 55.292 54.840 0.061 0.000 0.871 25 L CB 0.031 42.134 42.059 0.073 0.000 1.036 25 L HN 0.480 nan 8.230 nan 0.000 0.459 26 G N -0.540 108.332 108.800 0.120 0.000 2.176 26 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.253 26 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.253 26 G C 0.353 175.400 174.900 0.245 0.000 0.979 26 G CA 0.264 45.478 45.100 0.190 0.000 0.641 26 G HN 0.289 nan 8.290 nan 0.000 0.530 27 S N 0.773 116.572 115.700 0.165 0.000 2.572 27 S HA 0.524 4.994 4.470 -0.001 0.000 0.279 27 S C 0.506 175.065 174.600 -0.068 0.000 1.341 27 S CA 0.694 58.942 58.200 0.080 0.000 1.043 27 S CB 1.215 64.505 63.200 0.150 0.000 0.887 27 S HN 0.445 nan 8.310 nan 0.000 0.516 28 T N 3.575 117.962 114.554 -0.278 0.000 2.797 28 T HA 0.475 4.825 4.350 -0.001 0.000 0.279 28 T C -1.091 173.338 174.700 -0.451 0.000 0.991 28 T CA -0.297 61.509 62.100 -0.489 0.000 0.979 28 T CB 0.517 69.071 68.868 -0.524 0.000 0.943 28 T HN 0.418 nan 8.240 nan 0.000 0.444 29 F N 4.437 124.084 119.950 -0.504 0.000 2.434 29 F HA 0.620 5.147 4.527 -0.000 0.000 0.355 29 F C -1.442 174.195 175.800 -0.271 0.000 1.115 29 F CA -2.107 55.612 58.000 -0.468 0.000 1.010 29 F CB 0.152 38.838 39.000 -0.524 0.000 1.234 29 F HN 0.337 nan 8.300 nan 0.000 0.439 30 I N 6.867 127.272 120.570 -0.275 0.000 2.312 30 I HA 0.480 4.650 4.170 -0.001 0.000 0.290 30 I C -0.749 175.087 176.117 -0.467 0.000 1.008 30 I CA -0.472 60.633 61.300 -0.324 0.000 1.226 30 I CB 1.385 39.270 38.000 -0.191 0.000 1.371 30 I HN 0.316 nan 8.210 nan 0.000 0.468 31 V N 3.579 123.161 119.914 -0.553 0.000 2.841 31 V HA 0.667 4.787 4.120 -0.001 0.000 0.310 31 V C -0.284 175.594 176.094 -0.360 0.000 1.090 31 V CA -0.640 61.302 62.300 -0.597 0.000 0.930 31 V CB 2.078 33.280 31.823 -1.035 0.000 1.014 31 V HN 0.640 nan 8.190 nan 0.000 0.425 32 T N 2.703 117.087 114.554 -0.284 0.000 2.841 32 T HA 0.710 5.059 4.350 -0.001 0.000 0.285 32 T C -0.139 174.448 174.700 -0.189 0.000 0.991 32 T CA -0.249 61.731 62.100 -0.201 0.000 0.966 32 T CB 1.650 70.438 68.868 -0.134 0.000 0.962 32 T HN 1.097 nan 8.240 nan 0.000 0.438 33 A N 2.795 125.489 122.820 -0.210 0.000 2.322 33 A HA 0.730 5.050 4.320 -0.001 0.000 0.327 33 A C 0.828 178.409 177.584 -0.004 0.000 1.394 33 A CA -0.666 51.237 52.037 -0.223 0.000 0.921 33 A CB -0.044 18.579 19.000 -0.629 0.000 1.153 33 A HN 0.955 nan 8.150 nan 0.000 0.523 34 G N 0.526 109.398 108.800 0.120 0.000 2.636 34 G HA2 0.440 4.399 3.960 -0.001 0.000 0.246 34 G HA3 0.440 4.399 3.960 -0.001 0.000 0.246 34 G C 1.039 176.046 174.900 0.178 0.000 1.216 34 G CA 0.115 45.282 45.100 0.111 0.000 0.854 34 G HN 1.267 nan 8.290 nan 0.000 0.572 35 A N 0.120 122.993 122.820 0.090 0.000 2.168 35 A HA 0.035 4.355 4.320 -0.001 0.000 0.215 35 A C 1.761 179.352 177.584 0.013 0.000 1.152 35 A CA 1.704 53.782 52.037 0.069 0.000 0.716 35 A CB -0.124 18.897 19.000 0.035 0.000 0.794 35 A HN 0.630 nan 8.150 nan 0.000 0.465 36 D N -2.281 118.120 120.400 0.003 0.000 2.340 36 D HA 0.263 4.903 4.640 -0.001 0.000 0.220 36 D C 1.143 177.373 176.300 -0.117 0.000 1.039 36 D CA 0.853 54.827 54.000 -0.043 0.000 0.866 36 D CB -0.405 40.384 40.800 -0.018 0.000 0.913 36 D HN 0.675 nan 8.370 nan 0.000 0.523 37 G N -0.590 108.090 108.800 -0.201 0.000 2.179 37 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.220 37 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.220 37 G C 0.375 175.219 174.900 -0.094 0.000 0.990 37 G CA -0.012 44.798 45.100 -0.482 0.000 0.646 37 G HN 0.772 nan 8.290 nan 0.000 0.517 38 A N -0.061 122.818 122.820 0.099 0.000 2.316 38 A HA 0.815 5.135 4.320 -0.001 0.000 0.284 38 A C -0.326 177.385 177.584 0.211 0.000 1.115 38 A CA -0.209 51.910 52.037 0.137 0.000 0.812 38 A CB 1.031 20.073 19.000 0.071 0.000 1.064 38 A HN 0.844 nan 8.150 nan 0.000 0.489 39 L N 2.066 123.380 121.223 0.152 0.000 2.313 39 L HA 0.655 4.994 4.340 -0.001 0.000 0.283 39 L C 0.390 177.268 176.870 0.014 0.000 1.013 39 L CA 0.411 55.285 54.840 0.057 0.000 0.816 39 L CB 1.707 43.821 42.059 0.091 0.000 1.236 39 L HN 0.906 nan 8.230 nan 0.000 0.419 40 T N 0.279 114.800 114.554 -0.055 0.000 2.909 40 T HA 0.984 5.334 4.350 -0.001 0.000 0.299 40 T C -0.221 174.413 174.700 -0.111 0.000 1.073 40 T CA -0.241 61.828 62.100 -0.051 0.000 0.999 40 T CB 2.178 71.026 68.868 -0.033 0.000 1.098 40 T HN 0.933 nan 8.240 nan 0.000 0.477 41 G N 1.014 109.765 108.800 -0.083 0.000 2.360 41 G HA2 0.578 4.537 3.960 -0.001 0.000 0.276 41 G HA3 0.578 4.537 3.960 -0.001 0.000 0.276 41 G C -0.873 174.002 174.900 -0.041 0.000 1.256 41 G CA -0.085 44.948 45.100 -0.111 0.000 0.890 41 G HN 1.596 nan 8.290 nan 0.000 0.486 42 T N -2.777 111.759 114.554 -0.031 0.000 2.896 42 T HA 0.713 5.062 4.350 -0.001 0.000 0.297 42 T C -1.686 173.095 174.700 0.135 0.000 1.108 42 T CA -0.651 61.482 62.100 0.054 0.000 1.004 42 T CB 2.529 71.412 68.868 0.026 0.000 1.159 42 T HN 1.168 nan 8.240 nan 0.000 0.499 43 Y N 0.480 120.826 120.300 0.077 0.000 2.425 43 Y HA 0.537 5.086 4.550 -0.001 0.000 0.344 43 Y C -0.880 175.170 175.900 0.249 0.000 0.969 43 Y CA -0.808 57.371 58.100 0.132 0.000 1.052 43 Y CB 1.975 40.475 38.460 0.066 0.000 1.215 43 Y HN 0.843 nan 8.280 nan 0.000 0.451 44 E N 3.298 123.609 120.200 0.185 0.000 2.241 44 E HA 0.450 4.800 4.350 -0.001 0.000 0.263 44 E C -1.166 175.607 176.600 0.287 0.000 0.882 44 E CA -0.901 55.669 56.400 0.282 0.000 0.769 44 E CB 2.290 32.052 29.700 0.103 0.000 1.185 44 E HN 0.423 nan 8.360 nan 0.000 0.415 52 S N 0.284 115.943 115.700 -0.068 0.000 2.577 52 S HA 0.373 4.843 4.470 -0.001 0.000 0.219 52 S C 0.571 175.236 174.600 0.109 0.000 0.962 52 S CA -0.572 57.687 58.200 0.099 0.000 0.921 52 S CB 0.009 63.285 63.200 0.127 0.000 0.789 52 S HN 0.105 nan 8.310 nan 0.000 0.497 53 R N 0.433 120.858 120.500 -0.125 0.000 2.532 53 R HA 0.638 4.978 4.340 -0.001 0.000 0.295 53 R C -1.596 174.523 176.300 -0.302 0.000 0.968 53 R CA -0.506 55.573 56.100 -0.034 0.000 0.916 53 R CB 0.973 31.270 30.300 -0.004 0.000 1.124 53 R HN 0.310 nan 8.270 nan 0.000 0.463 54 Y N -0.097 120.288 120.300 0.142 0.000 2.512 54 Y HA 0.288 4.837 4.550 -0.000 0.000 0.348 54 Y C -0.001 175.905 175.900 0.009 0.000 0.990 54 Y CA -1.122 57.011 58.100 0.056 0.000 1.033 54 Y CB 1.505 39.934 38.460 -0.052 0.000 1.259 54 Y HN 0.179 nan 8.280 nan 0.000 0.461 55 V N 4.262 124.251 119.914 0.125 0.000 2.740 55 V HA 0.194 4.313 4.120 -0.001 0.000 0.303 55 V C -0.191 175.931 176.094 0.047 0.000 1.054 55 V CA -0.107 62.230 62.300 0.063 0.000 1.106 55 V CB 0.424 32.270 31.823 0.038 0.000 0.957 55 V HN 0.579 nan 8.190 nan 0.000 0.486 56 L N 3.047 124.303 121.223 0.055 0.000 2.370 56 L HA 1.012 5.351 4.340 -0.001 0.000 0.266 56 L C -0.463 176.454 176.870 0.079 0.000 1.002 56 L CA -0.164 54.727 54.840 0.084 0.000 0.818 56 L CB 2.353 44.480 42.059 0.114 0.000 1.325 56 L HN 0.549 nan 8.230 nan 0.000 0.418 57 T N 0.547 115.179 114.554 0.132 0.000 2.923 57 T HA 0.899 5.249 4.350 -0.001 0.000 0.311 57 T C -0.540 174.279 174.700 0.198 0.000 1.183 57 T CA 0.153 62.324 62.100 0.118 0.000 1.020 57 T CB 1.495 70.408 68.868 0.074 0.000 1.165 57 T HN 1.352 nan 8.240 nan 0.000 0.482 58 G N 2.530 111.442 108.800 0.186 0.000 2.561 58 G HA2 0.709 4.669 3.960 -0.001 0.000 0.310 58 G HA3 0.709 4.669 3.960 -0.001 0.000 0.310 58 G C -2.021 172.994 174.900 0.192 0.000 1.292 58 G CA -0.776 44.467 45.100 0.239 0.000 0.811 58 G HN 0.714 nan 8.290 nan 0.000 0.482 59 R N -1.086 119.545 120.500 0.217 0.000 2.740 59 R HA 0.601 4.941 4.340 -0.001 0.000 0.273 59 R C -1.633 174.830 176.300 0.270 0.000 0.998 59 R CA -0.667 55.545 56.100 0.187 0.000 0.900 59 R CB 1.714 32.070 30.300 0.094 0.000 1.223 59 R HN 0.884 nan 8.270 nan 0.000 0.466 60 Y N -2.174 118.160 120.300 0.058 0.000 2.615 60 Y HA 0.452 5.001 4.550 -0.001 0.000 0.341 60 Y C -0.770 175.154 175.900 0.040 0.000 1.089 60 Y CA -1.605 56.529 58.100 0.056 0.000 1.049 60 Y CB 1.055 39.536 38.460 0.035 0.000 1.296 60 Y HN 0.417 nan 8.280 nan 0.000 0.470 61 D N 1.389 121.797 120.400 0.014 0.000 2.344 61 D HA 0.123 4.763 4.640 -0.001 0.000 0.253 61 D C 0.685 176.900 176.300 -0.143 0.000 1.255 61 D CA 0.518 54.476 54.000 -0.071 0.000 0.894 61 D CB 0.883 41.718 40.800 0.059 0.000 1.067 61 D HN 0.691 nan 8.370 nan 0.000 0.492 62 S N 2.284 117.754 115.700 -0.383 0.000 2.593 62 S HA 0.217 4.686 4.470 -0.001 0.000 0.217 62 S C 0.839 175.421 174.600 -0.029 0.000 0.966 62 S CA -0.126 57.914 58.200 -0.266 0.000 0.914 62 S CB 0.355 63.319 63.200 -0.394 0.000 0.776 62 S HN 0.434 nan 8.310 nan 0.000 0.523 63 A N 2.622 125.431 122.820 -0.018 0.000 3.317 63 A HA 0.586 4.905 4.320 -0.001 0.000 0.307 63 A C -2.624 174.984 177.584 0.040 0.000 1.003 63 A CA -1.333 50.715 52.037 0.018 0.000 0.882 63 A CB 0.304 19.304 19.000 -0.000 0.000 1.136 63 A HN 0.368 nan 8.150 nan 0.000 0.488 64 P HA 0.375 nan 4.420 nan 0.000 0.272 64 P C 0.436 177.777 177.300 0.068 0.000 1.240 64 P CA 0.011 63.162 63.100 0.085 0.000 0.791 64 P CB 0.748 32.526 31.700 0.129 0.000 0.978 65 A N 1.238 124.097 122.820 0.064 0.000 2.507 65 A HA 0.244 4.564 4.320 -0.001 0.000 0.235 65 A C 1.212 178.831 177.584 0.057 0.000 1.070 65 A CA 0.569 52.637 52.037 0.052 0.000 0.768 65 A CB -0.683 18.345 19.000 0.047 0.000 1.011 65 A HN 0.648 nan 8.150 nan 0.000 0.502 66 T N -1.757 112.825 114.554 0.047 0.000 3.145 66 T HA 0.146 4.496 4.350 -0.001 0.000 0.255 66 T C 0.287 175.011 174.700 0.041 0.000 1.039 66 T CA 0.524 62.652 62.100 0.047 0.000 0.928 66 T CB -0.161 68.731 68.868 0.040 0.000 1.029 66 T HN 0.725 nan 8.240 nan 0.000 0.554 67 D N 0.858 121.281 120.400 0.039 0.000 2.328 67 D HA 0.272 4.912 4.640 -0.001 0.000 0.221 67 D C 1.610 177.930 176.300 0.034 0.000 1.072 67 D CA 0.282 54.302 54.000 0.033 0.000 0.850 67 D CB -0.524 40.293 40.800 0.030 0.000 0.922 67 D HN 0.476 nan 8.370 nan 0.000 0.516 68 G N -0.632 108.192 108.800 0.041 0.000 2.179 68 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 68 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 68 G C 0.350 175.275 174.900 0.042 0.000 0.990 68 G CA 0.056 45.179 45.100 0.039 0.000 0.646 68 G HN 0.382 nan 8.290 nan 0.000 0.517 69 S N 0.737 116.466 115.700 0.048 0.000 2.572 69 S HA 0.534 5.004 4.470 -0.001 0.000 0.279 69 S C 1.217 175.859 174.600 0.070 0.000 1.341 69 S CA 0.267 58.499 58.200 0.054 0.000 1.043 69 S CB 1.196 64.429 63.200 0.054 0.000 0.887 69 S HN 1.204 nan 8.310 nan 0.000 0.516 70 G N 1.016 109.859 108.800 0.072 0.000 2.588 70 G HA2 0.409 4.368 3.960 -0.001 0.000 0.278 70 G HA3 0.409 4.368 3.960 -0.001 0.000 0.278 70 G C -0.652 174.334 174.900 0.144 0.000 1.307 70 G CA -0.506 44.652 45.100 0.097 0.000 1.016 70 G HN 0.588 nan 8.290 nan 0.000 0.503 71 T N 0.798 115.481 114.554 0.215 0.000 2.743 71 T HA 0.551 4.901 4.350 -0.001 0.000 0.292 71 T C 0.558 175.392 174.700 0.224 0.000 0.972 71 T CA -0.020 62.223 62.100 0.238 0.000 0.967 71 T CB 1.063 70.121 68.868 0.317 0.000 0.926 71 T HN 0.802 nan 8.240 nan 0.000 0.459 72 A N 4.103 127.029 122.820 0.176 0.000 2.477 72 A HA 0.627 4.947 4.320 -0.001 0.000 0.246 72 A C -0.226 177.478 177.584 0.200 0.000 1.078 72 A CA -0.184 51.949 52.037 0.159 0.000 0.770 72 A CB -0.391 18.676 19.000 0.112 0.000 1.011 72 A HN 0.795 nan 8.150 nan 0.000 0.494 73 L N -0.839 120.507 121.223 0.205 0.000 2.838 73 L HA 1.005 5.345 4.340 -0.001 0.000 0.266 73 L C -0.190 176.822 176.870 0.237 0.000 1.040 73 L CA -0.048 54.947 54.840 0.258 0.000 0.906 73 L CB 1.041 43.286 42.059 0.311 0.000 1.501 73 L HN 1.283 nan 8.230 nan 0.000 0.407 74 G N -1.243 107.730 108.800 0.289 0.000 2.673 74 G HA2 0.672 4.631 3.960 -0.001 0.000 0.292 74 G HA3 0.672 4.631 3.960 -0.001 0.000 0.292 74 G C -2.484 172.639 174.900 0.371 0.000 1.450 74 G CA -0.052 45.177 45.100 0.214 0.000 0.837 74 G HN 1.545 nan 8.290 nan 0.000 0.505 75 W N -0.495 120.885 121.300 0.133 0.000 3.025 75 W HA 0.811 5.471 4.660 -0.000 0.000 0.343 75 W C -1.136 175.480 176.519 0.162 0.000 1.246 75 W CA -1.237 56.170 57.345 0.104 0.000 1.178 75 W CB 1.039 30.528 29.460 0.049 0.000 1.463 75 W HN 0.615 nan 8.180 nan 0.000 0.578 76 T N 1.737 116.470 114.554 0.299 0.000 2.876 76 T HA 0.621 4.971 4.350 -0.001 0.000 0.289 76 T C -1.486 173.296 174.700 0.137 0.000 1.014 76 T CA -0.644 61.545 62.100 0.147 0.000 0.986 76 T CB 1.867 70.765 68.868 0.051 0.000 1.021 76 T HN 0.443 nan 8.240 nan 0.000 0.458 77 V N 2.154 122.052 119.914 -0.026 0.000 2.444 77 V HA 0.733 4.852 4.120 -0.001 0.000 0.294 77 V C -0.031 175.720 176.094 -0.571 0.000 1.022 77 V CA -0.969 61.114 62.300 -0.361 0.000 0.850 77 V CB 1.477 32.822 31.823 -0.797 0.000 0.992 77 V HN 1.104 nan 8.190 nan 0.000 0.426 78 A N 3.988 126.567 122.820 -0.402 0.000 2.274 78 A HA 0.541 4.861 4.320 -0.001 0.000 0.309 78 A C -0.414 176.930 177.584 -0.401 0.000 1.226 78 A CA -0.442 51.409 52.037 -0.310 0.000 0.853 78 A CB 0.186 19.131 19.000 -0.092 0.000 1.146 78 A HN 0.951 nan 8.150 nan 0.000 0.518 79 W N 2.638 123.855 121.300 -0.139 0.000 2.423 79 W HA 0.253 4.913 4.660 -0.000 0.000 0.447 79 W C 0.859 177.353 176.519 -0.043 0.000 0.711 79 W CA 0.127 57.267 57.345 -0.341 0.000 2.283 79 W CB 0.095 29.323 29.460 -0.387 0.000 0.914 79 W HN 0.576 nan 8.180 nan 0.000 0.641 80 K N 2.513 123.086 120.400 0.289 0.000 2.397 80 K HA 0.248 4.568 4.320 -0.001 0.000 0.253 80 K C -0.419 176.389 176.600 0.347 0.000 0.932 80 K CA -0.524 55.944 56.287 0.301 0.000 0.795 80 K CB 0.936 33.522 32.500 0.142 0.000 1.159 80 K HN 0.129 nan 8.250 nan 0.000 0.424 81 N N 1.514 120.356 118.700 0.236 0.000 3.278 81 N HA 0.209 4.948 4.740 -0.001 0.000 0.307 81 N C -0.165 175.309 175.510 -0.061 0.000 1.551 81 N CA -0.723 52.346 53.050 0.031 0.000 0.794 81 N CB 0.043 38.420 38.487 -0.182 0.000 1.770 81 N HN 0.370 nan 8.380 nan 0.000 0.612 82 N N -1.182 117.369 118.700 -0.248 0.000 2.571 82 N HA 0.033 4.772 4.740 -0.001 0.000 0.189 82 N C -0.024 175.093 175.510 -0.655 0.000 1.154 82 N CA 0.753 53.508 53.050 -0.491 0.000 0.907 82 N CB -0.212 37.873 38.487 -0.670 0.000 0.977 82 N HN 0.504 nan 8.380 nan 0.000 0.449 83 Y N -0.433 119.859 120.300 -0.012 0.000 2.589 83 Y HA 0.352 4.902 4.550 -0.001 0.000 0.271 83 Y C 0.678 176.596 175.900 0.030 0.000 1.107 83 Y CA -0.185 57.917 58.100 0.003 0.000 1.273 83 Y CB 0.676 39.127 38.460 -0.015 0.000 1.266 83 Y HN -0.231 nan 8.280 nan 0.000 0.504 84 R N 0.425 121.050 120.500 0.208 0.000 2.771 84 R HA 0.448 4.788 4.340 -0.001 0.000 0.274 84 R C -1.593 174.812 176.300 0.176 0.000 0.987 84 R CA -0.938 55.276 56.100 0.189 0.000 0.908 84 R CB 1.808 32.265 30.300 0.261 0.000 1.213 84 R HN -0.125 nan 8.270 nan 0.000 0.468 85 N N 0.201 118.933 118.700 0.053 0.000 2.519 85 N HA 0.291 5.031 4.740 -0.001 0.000 0.291 85 N C -0.997 174.349 175.510 -0.274 0.000 1.107 85 N CA -0.262 52.738 53.050 -0.083 0.000 0.904 85 N CB 2.160 40.535 38.487 -0.187 0.000 1.500 85 N HN 0.727 nan 8.380 nan 0.000 0.510 86 A N 2.104 124.836 122.820 -0.147 0.000 2.308 86 A HA 0.184 4.504 4.320 -0.001 0.000 0.217 86 A C -0.063 177.472 177.584 -0.082 0.000 1.216 86 A CA 0.095 52.053 52.037 -0.133 0.000 0.864 86 A CB -0.463 18.487 19.000 -0.084 0.000 0.902 86 A HN 0.787 nan 8.150 nan 0.000 0.499 87 H N 0.577 119.695 119.070 0.081 0.000 2.677 87 H HA -0.149 4.407 4.556 -0.001 0.000 0.321 87 H C 0.148 175.506 175.328 0.051 0.000 1.171 87 H CA 0.884 56.966 56.048 0.056 0.000 1.139 87 H CB -2.127 27.653 29.762 0.029 0.000 1.515 87 H HN 0.821 nan 8.280 nan 0.000 0.423 88 S N -1.708 114.095 115.700 0.172 0.000 2.625 88 S HA 0.926 5.396 4.470 -0.001 0.000 0.271 88 S C -0.743 173.990 174.600 0.222 0.000 1.161 88 S CA -0.446 57.851 58.200 0.162 0.000 0.820 88 S CB 3.165 66.429 63.200 0.107 0.000 1.137 88 S HN 0.976 nan 8.310 nan 0.000 0.470 89 A N 0.685 123.599 122.820 0.156 0.000 2.520 89 A HA 0.818 5.137 4.320 -0.001 0.000 0.298 89 A C -0.645 176.943 177.584 0.007 0.000 1.051 89 A CA -0.681 51.376 52.037 0.032 0.000 0.690 89 A CB 1.698 20.675 19.000 -0.037 0.000 1.281 89 A HN 0.832 nan 8.150 nan 0.000 0.402 90 T N 2.033 116.532 114.554 -0.090 0.000 2.829 90 T HA 0.722 5.072 4.350 -0.001 0.000 0.280 90 T C -0.087 174.364 174.700 -0.414 0.000 0.999 90 T CA -0.064 61.831 62.100 -0.340 0.000 0.983 90 T CB 1.393 69.855 68.868 -0.678 0.000 0.968 90 T HN 1.025 nan 8.240 nan 0.000 0.446 91 T N 0.307 114.609 114.554 -0.421 0.000 2.829 91 T HA 0.606 4.956 4.350 -0.001 0.000 0.280 91 T C -0.980 173.451 174.700 -0.447 0.000 0.999 91 T CA -0.880 61.040 62.100 -0.300 0.000 0.983 91 T CB 1.120 69.898 68.868 -0.149 0.000 0.968 91 T HN 0.540 nan 8.240 nan 0.000 0.446 92 W N 1.831 122.770 121.300 -0.601 0.000 2.475 92 W HA 0.564 5.224 4.660 0.000 0.000 0.317 92 W C 0.005 176.206 176.519 -0.530 0.000 1.046 92 W CA -0.854 56.081 57.345 -0.683 0.000 1.215 92 W CB 2.113 30.656 29.460 -1.529 0.000 1.335 92 W HN 0.634 nan 8.180 nan 0.000 0.471 93 S N 1.847 117.508 115.700 -0.067 0.000 2.478 93 S HA 0.860 5.329 4.470 -0.001 0.000 0.312 93 S C 0.020 174.651 174.600 0.052 0.000 1.094 93 S CA -0.105 58.090 58.200 -0.009 0.000 1.081 93 S CB 1.285 64.479 63.200 -0.010 0.000 1.007 93 S HN 0.729 nan 8.310 nan 0.000 0.475 94 G N 2.715 111.574 108.800 0.098 0.000 2.500 94 G HA2 0.555 4.514 3.960 -0.001 0.000 0.299 94 G HA3 0.555 4.514 3.960 -0.001 0.000 0.299 94 G C -2.194 172.800 174.900 0.157 0.000 1.242 94 G CA -0.746 44.436 45.100 0.136 0.000 0.859 94 G HN 0.771 nan 8.290 nan 0.000 0.481 95 Q N -1.290 118.611 119.800 0.169 0.000 2.379 95 Q HA 0.597 4.937 4.340 -0.001 0.000 0.278 95 Q C -1.927 174.187 176.000 0.191 0.000 1.068 95 Q CA -1.055 54.853 55.803 0.175 0.000 0.816 95 Q CB 2.723 31.541 28.738 0.133 0.000 1.387 95 Q HN 0.675 nan 8.270 nan 0.000 0.413 96 Y N 1.520 121.870 120.300 0.083 0.000 2.327 96 Y HA 0.509 5.059 4.550 -0.001 0.000 0.336 96 Y C -1.323 174.635 175.900 0.097 0.000 1.035 96 Y CA -0.475 57.661 58.100 0.061 0.000 1.165 96 Y CB 1.233 39.712 38.460 0.030 0.000 1.181 96 Y HN 0.501 nan 8.280 nan 0.000 0.494 97 V N 7.631 127.243 119.914 -0.503 0.000 2.376 97 V HA 0.497 4.616 4.120 -0.001 0.000 0.287 97 V C 0.600 176.281 176.094 -0.688 0.000 1.015 97 V CA -0.381 61.680 62.300 -0.398 0.000 0.834 97 V CB 0.851 32.596 31.823 -0.131 0.000 1.001 97 V HN 1.061 nan 8.190 nan 0.000 0.428 98 G N 2.629 111.083 108.800 -0.577 0.000 2.535 98 G HA2 0.747 4.706 3.960 -0.001 0.000 0.282 98 G HA3 0.747 4.706 3.960 -0.001 0.000 0.282 98 G C 0.355 175.205 174.900 -0.084 0.000 1.350 98 G CA 0.317 45.237 45.100 -0.301 0.000 1.039 98 G HN 1.511 nan 8.290 nan 0.000 0.509 99 G N -2.049 106.761 108.800 0.016 0.000 2.342 99 G HA2 0.392 4.352 3.960 -0.001 0.000 0.220 99 G HA3 0.392 4.352 3.960 -0.001 0.000 0.220 99 G C 0.980 175.898 174.900 0.031 0.000 1.243 99 G CA 0.708 45.822 45.100 0.024 0.000 1.083 99 G HN 1.621 nan 8.290 nan 0.000 0.500 100 A N -0.811 122.023 122.820 0.023 0.000 1.855 100 A HA 0.308 4.628 4.320 -0.001 0.000 0.215 100 A C 1.493 179.092 177.584 0.024 0.000 1.191 100 A CA 2.531 54.581 52.037 0.021 0.000 0.613 100 A CB -0.337 18.673 19.000 0.017 0.000 0.829 100 A HN 0.962 nan 8.150 nan 0.000 0.442 101 E N 0.910 121.127 120.200 0.028 0.000 2.122 101 E HA 0.506 4.856 4.350 -0.001 0.000 0.288 101 E C -0.110 176.526 176.600 0.061 0.000 1.260 101 E CA -0.208 56.218 56.400 0.045 0.000 1.344 101 E CB -0.853 28.875 29.700 0.046 0.000 1.337 101 E HN 0.460 nan 8.360 nan 0.000 0.484 102 A N 3.729 126.592 122.820 0.072 0.000 2.567 102 A HA 0.270 4.590 4.320 -0.001 0.000 0.240 102 A C 0.141 177.904 177.584 0.298 0.000 1.053 102 A CA 0.408 52.517 52.037 0.120 0.000 0.755 102 A CB 0.237 19.374 19.000 0.228 0.000 0.978 102 A HN 0.539 nan 8.150 nan 0.000 0.507 103 R N 1.073 121.712 120.500 0.232 0.000 2.707 103 R HA 0.580 4.919 4.340 -0.001 0.000 0.272 103 R C -1.501 174.902 176.300 0.173 0.000 1.011 103 R CA -0.692 55.612 56.100 0.340 0.000 0.893 103 R CB 2.024 32.446 30.300 0.203 0.000 1.233 103 R HN 0.665 nan 8.270 nan 0.000 0.464 104 I N 2.344 123.026 120.570 0.188 0.000 2.382 104 I HA 0.284 4.454 4.170 -0.001 0.000 0.285 104 I C -0.727 175.585 176.117 0.324 0.000 1.007 104 I CA -0.814 60.563 61.300 0.130 0.000 1.142 104 I CB 1.497 39.411 38.000 -0.142 0.000 1.289 104 I HN 0.325 nan 8.210 nan 0.000 0.453 105 N N 5.164 124.012 118.700 0.247 0.000 2.425 105 N HA 0.463 5.203 4.740 -0.001 0.000 0.268 105 N C -0.336 175.332 175.510 0.262 0.000 0.991 105 N CA -0.226 52.974 53.050 0.250 0.000 0.931 105 N CB 2.146 40.729 38.487 0.160 0.000 1.130 105 N HN 0.636 nan 8.380 nan 0.000 0.493 106 T N -1.052 113.698 114.554 0.328 0.000 2.883 106 T HA 0.525 4.874 4.350 -0.001 0.000 0.296 106 T C -0.656 174.193 174.700 0.248 0.000 1.117 106 T CA -0.862 61.422 62.100 0.307 0.000 1.006 106 T CB 2.093 71.244 68.868 0.471 0.000 1.191 106 T HN 0.296 nan 8.240 nan 0.000 0.508 107 Q N 0.780 120.659 119.800 0.132 0.000 2.377 107 Q HA 0.583 4.923 4.340 -0.001 0.000 0.271 107 Q C -1.111 174.858 176.000 -0.051 0.000 1.077 107 Q CA -1.002 54.787 55.803 -0.023 0.000 0.820 107 Q CB 2.505 31.196 28.738 -0.078 0.000 1.347 107 Q HN 0.837 nan 8.270 nan 0.000 0.444 108 W N 1.697 122.869 121.300 -0.214 0.000 2.962 108 W HA 0.738 5.398 4.660 -0.001 0.000 0.341 108 W C -1.978 174.331 176.519 -0.350 0.000 1.155 108 W CA -1.079 55.983 57.345 -0.472 0.000 1.165 108 W CB 0.715 29.595 29.460 -0.967 0.000 1.435 108 W HN 0.426 nan 8.180 nan 0.000 0.546 109 L N 3.565 124.793 121.223 0.008 0.000 2.376 109 L HA 0.386 4.725 4.340 -0.001 0.000 0.275 109 L C -0.864 176.027 176.870 0.035 0.000 0.987 109 L CA -0.993 53.857 54.840 0.017 0.000 0.828 109 L CB 1.769 43.791 42.059 -0.061 0.000 1.249 109 L HN 0.257 nan 8.230 nan 0.000 0.409 110 L N 3.375 124.676 121.223 0.131 0.000 2.295 110 L HA 0.557 4.897 4.340 -0.001 0.000 0.281 110 L C -0.412 176.459 176.870 0.001 0.000 1.018 110 L CA 0.221 55.069 54.840 0.014 0.000 0.841 110 L CB 1.408 43.446 42.059 -0.034 0.000 1.218 110 L HN 0.458 nan 8.230 nan 0.000 0.424 111 T N 3.326 117.871 114.554 -0.015 0.000 2.771 111 T HA 0.538 4.888 4.350 -0.001 0.000 0.281 111 T C 0.013 174.710 174.700 -0.005 0.000 0.982 111 T CA -0.348 61.741 62.100 -0.019 0.000 0.978 111 T CB 0.985 69.841 68.868 -0.021 0.000 0.930 111 T HN 0.651 nan 8.240 nan 0.000 0.447 112 S N 1.708 117.395 115.700 -0.022 0.000 2.565 112 S HA 0.634 5.104 4.470 -0.001 0.000 0.290 112 S C 0.809 175.404 174.600 -0.008 0.000 1.150 112 S CA -0.896 57.301 58.200 -0.005 0.000 1.058 112 S CB 1.320 64.502 63.200 -0.030 0.000 1.032 112 S HN 0.896 nan 8.310 nan 0.000 0.510 113 G N 1.831 110.643 108.800 0.021 0.000 2.378 113 G HA2 0.468 4.428 3.960 -0.001 0.000 0.255 113 G HA3 0.468 4.428 3.960 -0.001 0.000 0.255 113 G C -0.003 174.884 174.900 -0.021 0.000 1.270 113 G CA -0.221 44.879 45.100 -0.000 0.000 0.876 113 G HN 0.727 nan 8.290 nan 0.000 0.521 114 T N -1.287 113.247 114.554 -0.034 0.000 2.864 114 T HA 0.701 5.051 4.350 -0.001 0.000 0.299 114 T C 0.339 175.022 174.700 -0.029 0.000 1.166 114 T CA -0.268 61.807 62.100 -0.042 0.000 1.007 114 T CB 1.443 70.272 68.868 -0.066 0.000 1.219 114 T HN 0.821 nan 8.240 nan 0.000 0.506 115 T N -0.131 114.410 114.554 -0.020 0.000 2.813 115 T HA 0.317 4.666 4.350 -0.001 0.000 0.297 115 T C 1.062 175.768 174.700 0.009 0.000 1.036 115 T CA -0.540 61.557 62.100 -0.005 0.000 1.044 115 T CB 0.461 69.331 68.868 0.004 0.000 0.993 115 T HN 0.612 nan 8.240 nan 0.000 0.535 116 E N 0.788 120.999 120.200 0.019 0.000 2.160 116 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 116 E C 2.380 179.020 176.600 0.068 0.000 0.991 116 E CA 1.458 57.879 56.400 0.035 0.000 0.810 116 E CB -0.926 28.792 29.700 0.030 0.000 0.742 116 E HN 0.839 nan 8.360 nan 0.000 0.466 117 A N 1.186 124.048 122.820 0.069 0.000 2.015 117 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 117 A C 1.654 179.352 177.584 0.190 0.000 1.163 117 A CA 1.148 53.253 52.037 0.113 0.000 0.646 117 A CB -0.106 18.944 19.000 0.084 0.000 0.806 117 A HN 0.091 nan 8.150 nan 0.000 0.448 118 N N -0.737 118.022 118.700 0.097 0.000 2.203 118 N HA 0.242 4.982 4.740 -0.001 0.000 0.207 118 N C 1.376 176.797 175.510 -0.149 0.000 1.130 118 N CA 0.746 53.790 53.050 -0.009 0.000 0.861 118 N CB 0.239 38.685 38.487 -0.068 0.000 1.005 118 N HN 0.401 nan 8.380 nan 0.000 0.507 119 A N 1.306 124.125 122.820 -0.001 0.000 2.019 119 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 119 A C 1.927 179.492 177.584 -0.031 0.000 1.164 119 A CA 0.857 52.879 52.037 -0.024 0.000 0.644 119 A CB -0.938 18.081 19.000 0.031 0.000 0.805 119 A HN 0.628 nan 8.150 nan 0.000 0.449 120 W N 1.378 122.674 121.300 -0.007 0.000 2.364 120 W HA -0.158 4.502 4.660 -0.000 0.000 0.281 120 W C 0.897 177.411 176.519 -0.009 0.000 1.219 120 W CA 1.338 58.678 57.345 -0.009 0.000 1.220 120 W CB -0.532 28.923 29.460 -0.009 0.000 1.127 120 W HN 0.508 nan 8.180 nan 0.000 0.556 121 K N 1.402 121.160 120.400 -1.069 0.000 2.593 121 K HA 0.250 4.570 4.320 -0.001 0.000 0.208 121 K C 1.334 177.637 176.600 -0.494 0.000 1.051 121 K CA 0.602 56.287 56.287 -1.004 0.000 1.111 121 K CB -0.077 31.417 32.500 -1.677 0.000 0.849 121 K HN -0.021 nan 8.250 nan 0.000 0.479 122 S N -0.252 115.265 115.700 -0.304 0.000 2.489 122 S HA -0.024 4.446 4.470 -0.001 0.000 0.228 122 S C 0.442 174.969 174.600 -0.121 0.000 0.995 122 S CA 0.135 58.227 58.200 -0.179 0.000 0.934 122 S CB -0.217 62.916 63.200 -0.112 0.000 0.771 122 S HN 0.239 nan 8.310 nan 0.000 0.522 123 T N 2.400 116.888 114.554 -0.111 0.000 2.840 123 T HA 0.587 4.937 4.350 -0.001 0.000 0.287 123 T C -0.613 174.055 174.700 -0.052 0.000 0.991 123 T CA -0.623 61.440 62.100 -0.063 0.000 0.964 123 T CB 1.523 70.362 68.868 -0.048 0.000 0.954 123 T HN 0.171 nan 8.240 nan 0.000 0.438 124 L N 2.729 123.950 121.223 -0.003 0.000 2.379 124 L HA 0.804 5.143 4.340 -0.001 0.000 0.269 124 L C -0.145 176.709 176.870 -0.028 0.000 1.084 124 L CA -0.963 53.893 54.840 0.027 0.000 0.802 124 L CB 1.474 43.625 42.059 0.154 0.000 1.175 124 L HN 0.342 nan 8.230 nan 0.000 0.448 125 V N 1.300 121.063 119.914 -0.252 0.000 2.709 125 V HA 0.966 5.086 4.120 -0.001 0.000 0.308 125 V C -0.241 175.249 176.094 -1.006 0.000 1.062 125 V CA 0.166 62.135 62.300 -0.553 0.000 0.901 125 V CB 1.740 33.371 31.823 -0.321 0.000 1.003 125 V HN 0.864 nan 8.190 nan 0.000 0.425 126 G N 4.091 111.827 108.800 -1.774 0.000 2.634 126 G HA2 0.718 4.678 3.960 -0.001 0.000 0.309 126 G HA3 0.718 4.678 3.960 -0.001 0.000 0.309 126 G C -1.617 172.520 174.900 -1.272 0.000 1.299 126 G CA -0.236 43.887 45.100 -1.629 0.000 0.798 126 G HN 1.495 nan 8.290 nan 0.000 0.490 127 H N -1.348 117.371 119.070 -0.585 0.000 2.947 127 H HA 0.723 5.279 4.556 -0.001 0.000 0.354 127 H C -2.029 173.425 175.328 0.210 0.000 1.085 127 H CA -0.992 54.959 56.048 -0.163 0.000 1.253 127 H CB 2.378 32.078 29.762 -0.102 0.000 1.757 127 H HN 0.289 nan 8.280 nan 0.000 0.523 128 D N 2.253 122.920 120.400 0.445 0.000 2.646 128 D HA 0.385 5.024 4.640 -0.001 0.000 0.245 128 D C -0.557 175.898 176.300 0.258 0.000 1.099 128 D CA -0.520 53.683 54.000 0.339 0.000 0.849 128 D CB 2.350 43.395 40.800 0.407 0.000 1.448 128 D HN 0.626 nan 8.370 nan 0.000 0.489 129 T N 1.530 116.121 114.554 0.062 0.000 2.792 129 T HA 0.539 4.889 4.350 -0.001 0.000 0.280 129 T C -0.501 174.178 174.700 -0.034 0.000 0.990 129 T CA -0.492 61.685 62.100 0.129 0.000 0.960 129 T CB 0.423 69.384 68.868 0.156 0.000 0.939 129 T HN 0.067 nan 8.240 nan 0.000 0.439 130 F N 2.086 122.210 119.950 0.290 0.000 2.469 130 F HA 0.613 5.140 4.527 -0.001 0.000 0.332 130 F C 0.988 177.121 175.800 0.556 0.000 1.103 130 F CA -0.847 57.391 58.000 0.397 0.000 0.979 130 F CB 1.954 41.175 39.000 0.368 0.000 1.137 130 F HN 0.533 nan 8.300 nan 0.000 0.463 131 T N -0.636 114.349 114.554 0.718 0.000 2.908 131 T HA 0.513 4.862 4.350 -0.001 0.000 0.290 131 T C -0.701 174.228 174.700 0.380 0.000 1.034 131 T CA -1.188 61.254 62.100 0.570 0.000 1.010 131 T CB 1.736 70.773 68.868 0.282 0.000 1.068 131 T HN 0.486 nan 8.240 nan 0.000 0.481 132 K N 1.224 121.513 120.400 -0.185 0.000 2.298 132 K HA 0.520 4.840 4.320 -0.001 0.000 0.280 132 K C -0.081 176.385 176.600 -0.223 0.000 1.032 132 K CA -0.587 55.304 56.287 -0.660 0.000 0.958 132 K CB 1.361 33.224 32.500 -1.061 0.000 0.978 132 K HN 0.512 nan 8.250 nan 0.000 0.472 133 V N 0.000 119.831 119.914 -0.138 0.000 2.409 133 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 133 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 133 V CB 0.000 31.955 31.823 0.220 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556