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 2omo_1_A DATA FIRST_RESID -6 DATA SEQUENCE NLYFQGHXYV TIVYASVKTD KTEAFKEATR XNHEQSIREP GNXRFDILQS DATA SEQUENCE ADDPTRFVLY EAYKTRKDAA AHKETAHYLT WRDTVADWXA EPRKGVIYGG DATA SEQUENCE LYPTG 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 -6 N HA 0.000 nan 4.740 nan 0.000 0.220 -6 N C 0.000 175.415 175.510 -0.158 0.000 1.280 -6 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 -6 N CB 0.000 38.499 38.487 0.020 0.000 1.341 -5 L N 2.268 123.310 121.223 -0.302 0.000 2.700 -5 L HA 0.327 4.667 4.340 -0.000 0.000 0.234 -5 L C -0.169 176.275 176.870 -0.710 0.000 1.156 -5 L CA -0.138 54.423 54.840 -0.464 0.000 0.946 -5 L CB -0.265 41.552 42.059 -0.404 0.000 1.216 -5 L HN 0.398 nan 8.230 nan 0.000 0.493 -4 Y N -0.421 119.648 120.300 -0.386 0.000 2.299 -4 Y HA 0.322 4.872 4.550 0.000 0.000 0.326 -4 Y C 0.312 175.936 175.900 -0.459 0.000 1.164 -4 Y CA -0.377 57.518 58.100 -0.341 0.000 1.234 -4 Y CB 0.572 38.943 38.460 -0.149 0.000 1.219 -4 Y HN -0.156 nan 8.280 nan 0.000 0.497 -3 F N 0.178 120.221 119.950 0.153 0.000 2.403 -3 F HA 0.365 4.891 4.527 -0.000 0.000 0.326 -3 F C 0.079 175.893 175.800 0.023 0.000 1.081 -3 F CA -1.411 56.629 58.000 0.066 0.000 1.041 -3 F CB 0.644 39.664 39.000 0.034 0.000 1.234 -3 F HN 0.331 nan 8.300 nan 0.000 0.503 -2 Q N 0.956 120.856 119.800 0.166 0.000 2.263 -2 Q HA 0.322 4.662 4.340 -0.000 0.000 0.289 -2 Q C 0.353 176.257 176.000 -0.159 0.000 1.061 -2 Q CA 0.202 55.987 55.803 -0.030 0.000 0.927 -2 Q CB 0.194 28.887 28.738 -0.075 0.000 1.154 -2 Q HN 0.783 nan 8.270 nan 0.000 0.378 -1 G N 2.242 110.948 108.800 -0.156 0.000 2.507 -1 G HA2 0.329 4.289 3.960 -0.000 0.000 0.271 -1 G HA3 0.329 4.289 3.960 -0.000 0.000 0.271 -1 G C -0.659 174.023 174.900 -0.363 0.000 1.189 -1 G CA -0.354 44.654 45.100 -0.154 0.000 0.859 -1 G HN 0.560 nan 8.290 nan 0.000 0.542 3 V N 4.942 124.650 119.914 -0.343 0.000 2.604 3 V HA 0.698 4.817 4.120 -0.000 0.000 0.305 3 V C -0.604 175.317 176.094 -0.288 0.000 1.043 3 V CA -0.628 61.508 62.300 -0.273 0.000 0.888 3 V CB 2.218 33.881 31.823 -0.268 0.000 0.995 3 V HN 0.772 nan 8.190 nan 0.000 0.429 4 T N 5.401 119.843 114.554 -0.187 0.000 2.847 4 T HA 0.587 4.937 4.350 -0.000 0.000 0.291 4 T C -0.321 174.314 174.700 -0.109 0.000 0.998 4 T CA -0.171 61.886 62.100 -0.072 0.000 0.967 4 T CB 0.860 69.741 68.868 0.020 0.000 0.954 4 T HN 0.403 nan 8.240 nan 0.000 0.441 5 I N 3.395 123.976 120.570 0.018 0.000 2.312 5 I HA 0.328 4.497 4.170 -0.000 0.000 0.291 5 I C -0.188 175.841 176.117 -0.146 0.000 1.031 5 I CA -0.817 60.431 61.300 -0.088 0.000 1.293 5 I CB 1.000 38.986 38.000 -0.022 0.000 1.403 5 I HN 0.246 nan 8.210 nan 0.000 0.484 6 V N 7.556 127.352 119.914 -0.196 0.000 2.370 6 V HA 0.271 4.391 4.120 -0.000 0.000 0.279 6 V C -0.601 175.433 176.094 -0.099 0.000 1.029 6 V CA -0.576 61.703 62.300 -0.035 0.000 0.870 6 V CB 0.880 32.746 31.823 0.071 0.000 0.984 6 V HN 0.392 nan 8.190 nan 0.000 0.451 7 Y N 2.997 123.407 120.300 0.183 0.000 2.328 7 Y HA 0.703 5.253 4.550 0.000 0.000 0.337 7 Y C 0.457 176.474 175.900 0.194 0.000 1.008 7 Y CA -0.499 57.708 58.100 0.178 0.000 1.129 7 Y CB 1.671 40.211 38.460 0.133 0.000 1.185 7 Y HN 0.686 nan 8.280 nan 0.000 0.476 8 A N 2.175 125.201 122.820 0.342 0.000 2.343 8 A HA 0.736 5.056 4.320 -0.000 0.000 0.308 8 A C -0.844 176.837 177.584 0.160 0.000 1.092 8 A CA -0.743 51.434 52.037 0.233 0.000 0.751 8 A CB 0.869 19.998 19.000 0.215 0.000 1.203 8 A HN 0.593 nan 8.150 nan 0.000 0.452 9 S N 1.153 116.907 115.700 0.090 0.000 2.433 9 S HA 0.561 5.031 4.470 -0.000 0.000 0.310 9 S C -0.212 174.386 174.600 -0.003 0.000 1.097 9 S CA -0.466 57.770 58.200 0.061 0.000 1.103 9 S CB 1.234 64.469 63.200 0.057 0.000 0.992 9 S HN 0.587 nan 8.310 nan 0.000 0.469 10 V N 3.884 123.797 119.914 -0.001 0.000 2.630 10 V HA 0.355 4.475 4.120 -0.000 0.000 0.305 10 V C 0.252 176.363 176.094 0.029 0.000 1.046 10 V CA -1.102 61.169 62.300 -0.048 0.000 0.934 10 V CB 1.658 33.408 31.823 -0.121 0.000 1.003 10 V HN 0.744 nan 8.190 nan 0.000 0.451 11 K N 1.306 121.731 120.400 0.041 0.000 2.489 11 K HA 0.013 4.333 4.320 -0.000 0.000 0.278 11 K C 1.300 177.914 176.600 0.024 0.000 1.000 11 K CA 0.288 56.598 56.287 0.038 0.000 1.012 11 K CB 0.395 32.927 32.500 0.054 0.000 0.903 11 K HN 0.795 nan 8.250 nan 0.000 0.485 12 T N 1.651 116.217 114.554 0.019 0.000 2.778 12 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 12 T C 0.950 175.650 174.700 -0.000 0.000 1.050 12 T CA 1.978 64.088 62.100 0.015 0.000 1.137 12 T CB -0.172 68.702 68.868 0.010 0.000 0.860 12 T HN 0.730 nan 8.240 nan 0.000 0.468 13 D N -0.745 119.641 120.400 -0.024 0.000 2.427 13 D HA 0.095 4.735 4.640 -0.000 0.000 0.224 13 D C 0.888 177.113 176.300 -0.126 0.000 1.157 13 D CA -0.082 53.886 54.000 -0.053 0.000 0.828 13 D CB 0.096 40.868 40.800 -0.045 0.000 0.974 13 D HN 0.228 nan 8.370 nan 0.000 0.498 14 K N 0.085 120.401 120.400 -0.139 0.000 2.501 14 K HA 0.090 4.410 4.320 -0.000 0.000 0.204 14 K C 1.471 177.982 176.600 -0.149 0.000 1.067 14 K CA 0.365 56.467 56.287 -0.309 0.000 1.060 14 K CB 0.792 33.023 32.500 -0.448 0.000 0.873 14 K HN 0.263 nan 8.250 nan 0.000 0.540 15 T N -0.497 114.063 114.554 0.011 0.000 2.746 15 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 15 T C 1.500 176.291 174.700 0.152 0.000 1.039 15 T CA 1.126 63.342 62.100 0.193 0.000 1.142 15 T CB 0.055 69.097 68.868 0.291 0.000 0.866 15 T HN -0.011 nan 8.240 nan 0.000 0.444 16 E N 1.901 122.123 120.200 0.036 0.000 2.107 16 E HA 0.148 4.498 4.350 -0.000 0.000 0.191 16 E C 2.654 179.220 176.600 -0.057 0.000 0.982 16 E CA 1.236 57.645 56.400 0.015 0.000 0.809 16 E CB -1.015 28.680 29.700 -0.010 0.000 0.756 16 E HN 0.693 nan 8.360 nan 0.000 0.459 17 A N 0.898 123.585 122.820 -0.222 0.000 1.902 17 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 17 A C 2.119 179.612 177.584 -0.152 0.000 1.181 17 A CA 1.340 53.121 52.037 -0.426 0.000 0.623 17 A CB -0.834 17.453 19.000 -1.189 0.000 0.818 17 A HN 0.274 nan 8.150 nan 0.000 0.443 18 F N 0.773 120.601 119.950 -0.203 0.000 2.146 18 F HA -0.108 4.419 4.527 0.001 0.000 0.298 18 F C 2.128 177.911 175.800 -0.027 0.000 1.096 18 F CA 1.986 60.012 58.000 0.044 0.000 1.275 18 F CB -0.141 38.794 39.000 -0.108 0.000 1.008 18 F HN 0.120 nan 8.300 nan 0.000 0.480 19 K N 0.081 120.446 120.400 -0.059 0.000 2.063 19 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 19 K C 2.125 178.699 176.600 -0.042 0.000 1.048 19 K CA 1.868 58.108 56.287 -0.078 0.000 0.928 19 K CB -0.409 32.143 32.500 0.086 0.000 0.713 19 K HN 0.470 nan 8.250 nan 0.000 0.442 20 E N 0.891 121.095 120.200 0.008 0.000 2.072 20 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 20 E C 1.994 178.639 176.600 0.074 0.000 0.985 20 E CA 0.958 57.384 56.400 0.043 0.000 0.801 20 E CB -0.041 29.688 29.700 0.048 0.000 0.750 20 E HN 0.283 nan 8.360 nan 0.000 0.452 21 A N 0.358 123.245 122.820 0.113 0.000 1.933 21 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 21 A C 2.358 180.079 177.584 0.228 0.000 1.175 21 A CA 1.974 54.113 52.037 0.171 0.000 0.628 21 A CB -0.859 18.256 19.000 0.191 0.000 0.814 21 A HN 0.361 nan 8.150 nan 0.000 0.444 22 T N -0.653 113.938 114.554 0.062 0.000 2.951 22 T HA 0.008 4.358 4.350 -0.000 0.000 0.268 22 T C 1.250 175.994 174.700 0.073 0.000 1.073 22 T CA 0.734 62.868 62.100 0.056 0.000 1.134 22 T CB -0.221 68.493 68.868 -0.255 0.000 0.884 22 T HN 0.563 nan 8.240 nan 0.000 0.479 26 H N 1.615 120.626 119.070 -0.099 0.000 2.290 26 H HA 0.097 4.653 4.556 -0.000 0.000 0.298 26 H C 1.395 176.616 175.328 -0.179 0.000 1.087 26 H CA 2.692 58.698 56.048 -0.069 0.000 1.291 26 H CB 0.014 29.839 29.762 0.106 0.000 1.369 26 H HN 0.395 nan 8.280 nan 0.000 0.492 27 E N -0.453 119.649 120.200 -0.162 0.000 2.118 27 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 27 E C 2.219 178.618 176.600 -0.334 0.000 0.992 27 E CA 1.154 57.426 56.400 -0.213 0.000 0.804 27 E CB 0.086 29.756 29.700 -0.050 0.000 0.741 27 E HN 0.596 nan 8.360 nan 0.000 0.458 28 Q N -0.213 119.320 119.800 -0.444 0.000 2.163 28 Q HA 0.055 4.394 4.340 -0.000 0.000 0.198 28 Q C 2.260 177.864 176.000 -0.660 0.000 0.954 28 Q CA 0.678 56.094 55.803 -0.646 0.000 0.851 28 Q CB 0.091 28.152 28.738 -1.129 0.000 0.928 28 Q HN 0.089 nan 8.270 nan 0.000 0.459 29 S N 1.639 116.935 115.700 -0.673 0.000 2.402 29 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 29 S C 1.999 176.350 174.600 -0.415 0.000 1.021 29 S CA 0.864 58.737 58.200 -0.545 0.000 0.974 29 S CB -0.282 62.072 63.200 -1.410 0.000 0.800 29 S HN 0.566 nan 8.310 nan 0.000 0.484 30 I N -0.407 119.890 120.570 -0.456 0.000 2.916 30 I HA 0.004 4.174 4.170 -0.000 0.000 0.267 30 I C 1.678 177.682 176.117 -0.189 0.000 1.263 30 I CA 1.154 62.274 61.300 -0.300 0.000 1.471 30 I CB -0.250 37.542 38.000 -0.347 0.000 1.089 30 I HN 0.052 nan 8.210 nan 0.000 0.468 31 R N 1.177 121.565 120.500 -0.187 0.000 2.334 31 R HA 0.241 4.581 4.340 -0.000 0.000 0.216 31 R C 0.069 176.340 176.300 -0.049 0.000 0.905 31 R CA -0.084 55.949 56.100 -0.111 0.000 1.064 31 R CB 0.070 30.293 30.300 -0.128 0.000 1.046 31 R HN 0.522 nan 8.270 nan 0.000 0.508 32 E N 1.947 122.137 120.200 -0.016 0.000 2.373 32 E HA 0.091 4.441 4.350 -0.000 0.000 0.267 32 E C -2.361 174.294 176.600 0.091 0.000 1.032 32 E CA -2.030 54.421 56.400 0.086 0.000 0.889 32 E CB 0.449 30.282 29.700 0.223 0.000 0.984 32 E HN -0.108 nan 8.360 nan 0.000 0.425 33 P HA 0.011 nan 4.420 nan 0.000 0.267 33 P C 0.490 177.869 177.300 0.132 0.000 1.209 33 P CA 0.645 63.791 63.100 0.076 0.000 0.763 33 P CB 0.559 32.289 31.700 0.051 0.000 0.816 34 G N 1.886 110.747 108.800 0.102 0.000 2.179 34 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 34 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 34 G C 0.597 175.578 174.900 0.135 0.000 0.977 34 G CA -0.091 45.089 45.100 0.134 0.000 0.641 34 G HN 0.698 nan 8.290 nan 0.000 0.533 38 F N 1.182 121.115 119.950 -0.028 0.000 2.577 38 F HA 0.349 4.877 4.527 0.001 0.000 0.359 38 F C -0.896 175.012 175.800 0.180 0.000 1.535 38 F CA -0.546 57.451 58.000 -0.006 0.000 1.093 38 F CB 0.766 39.709 39.000 -0.095 0.000 1.613 38 F HN 0.401 nan 8.300 nan 0.000 0.558 39 D N 2.720 123.199 120.400 0.131 0.000 2.389 39 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 39 D C 0.101 176.423 176.300 0.036 0.000 1.128 39 D CA 0.389 54.453 54.000 0.106 0.000 0.884 39 D CB 1.534 42.375 40.800 0.069 0.000 1.194 39 D HN 0.036 nan 8.370 nan 0.000 0.441 40 I N 3.142 123.724 120.570 0.019 0.000 2.362 40 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 40 I C 0.030 176.209 176.117 0.104 0.000 0.994 40 I CA -0.503 60.837 61.300 0.066 0.000 1.158 40 I CB 0.647 38.679 38.000 0.053 0.000 1.315 40 I HN 0.129 nan 8.210 nan 0.000 0.451 41 L N 5.549 126.873 121.223 0.168 0.000 2.362 41 L HA 0.585 4.925 4.340 -0.000 0.000 0.271 41 L C -0.247 176.739 176.870 0.193 0.000 1.002 41 L CA -0.679 54.237 54.840 0.127 0.000 0.818 41 L CB 2.313 44.397 42.059 0.042 0.000 1.298 41 L HN 0.534 nan 8.230 nan 0.000 0.420 42 Q N 1.420 121.248 119.800 0.048 0.000 2.340 42 Q HA 0.334 4.674 4.340 -0.000 0.000 0.268 42 Q C -0.645 175.244 176.000 -0.186 0.000 1.031 42 Q CA -0.460 55.215 55.803 -0.212 0.000 0.804 42 Q CB 2.293 30.919 28.738 -0.187 0.000 1.286 42 Q HN 0.679 nan 8.270 nan 0.000 0.448 43 S N 2.682 118.236 115.700 -0.244 0.000 2.537 43 S HA 0.143 4.613 4.470 -0.000 0.000 0.286 43 S C 1.056 175.588 174.600 -0.114 0.000 1.299 43 S CA 0.504 58.626 58.200 -0.131 0.000 1.067 43 S CB 0.903 64.037 63.200 -0.109 0.000 0.864 43 S HN 0.757 nan 8.310 nan 0.000 0.494 44 A N 4.213 126.992 122.820 -0.068 0.000 1.972 44 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 44 A C 1.729 179.283 177.584 -0.050 0.000 1.169 44 A CA 1.709 53.715 52.037 -0.053 0.000 0.635 44 A CB -0.542 18.436 19.000 -0.036 0.000 0.810 44 A HN 0.865 nan 8.150 nan 0.000 0.446 45 D N -0.864 119.507 120.400 -0.048 0.000 2.305 45 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 45 D C -0.281 175.991 176.300 -0.047 0.000 0.974 45 D CA 0.766 54.742 54.000 -0.039 0.000 0.871 45 D CB 0.267 41.051 40.800 -0.028 0.000 0.947 45 D HN 0.370 nan 8.370 nan 0.000 0.516 46 D N -1.024 119.333 120.400 -0.073 0.000 2.365 46 D HA 0.086 4.726 4.640 -0.000 0.000 0.235 46 D C -2.208 174.004 176.300 -0.147 0.000 1.368 46 D CA -1.453 52.498 54.000 -0.082 0.000 1.001 46 D CB 2.023 42.786 40.800 -0.062 0.000 1.364 46 D HN -0.165 nan 8.370 nan 0.000 0.577 47 P HA -0.073 nan 4.420 nan 0.000 0.228 47 P C 1.054 178.191 177.300 -0.272 0.000 1.151 47 P CA 0.807 63.781 63.100 -0.209 0.000 0.770 47 P CB -0.040 31.616 31.700 -0.074 0.000 0.786 48 T N -3.977 110.494 114.554 -0.139 0.000 3.148 48 T HA 0.104 4.454 4.350 -0.000 0.000 0.253 48 T C 0.872 175.535 174.700 -0.060 0.000 1.134 48 T CA -0.135 61.956 62.100 -0.015 0.000 1.051 48 T CB -0.268 68.616 68.868 0.028 0.000 0.959 48 T HN -0.120 nan 8.240 nan 0.000 0.525 49 R N 1.071 121.412 120.500 -0.264 0.000 2.295 49 R HA 0.627 4.967 4.340 -0.000 0.000 0.324 49 R C -1.320 174.771 176.300 -0.348 0.000 0.968 49 R CA -1.087 54.926 56.100 -0.146 0.000 0.837 49 R CB 0.287 30.553 30.300 -0.057 0.000 1.133 49 R HN 0.293 nan 8.270 nan 0.000 0.450 50 F N 0.403 120.408 119.950 0.090 0.000 2.579 50 F HA 0.597 5.125 4.527 0.001 0.000 0.324 50 F C 0.136 176.024 175.800 0.147 0.000 1.058 50 F CA -1.129 56.966 58.000 0.158 0.000 0.944 50 F CB 1.979 41.166 39.000 0.311 0.000 1.245 50 F HN -0.036 nan 8.300 nan 0.000 0.477 51 V N 2.996 123.089 119.914 0.300 0.000 2.638 51 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 51 V C -1.005 175.148 176.094 0.098 0.000 1.052 51 V CA -0.734 61.617 62.300 0.085 0.000 0.885 51 V CB 2.012 33.795 31.823 -0.066 0.000 0.999 51 V HN 0.429 nan 8.190 nan 0.000 0.424 52 L N 5.081 126.311 121.223 0.011 0.000 2.265 52 L HA 0.443 4.783 4.340 -0.000 0.000 0.289 52 L C -0.705 176.038 176.870 -0.212 0.000 1.033 52 L CA -0.180 54.577 54.840 -0.139 0.000 0.814 52 L CB 0.783 42.693 42.059 -0.248 0.000 1.203 52 L HN 0.649 nan 8.230 nan 0.000 0.423 53 Y N 3.441 123.540 120.300 -0.336 0.000 2.504 53 Y HA 0.391 4.940 4.550 -0.000 0.000 0.339 53 Y C -0.289 175.388 175.900 -0.371 0.000 0.974 53 Y CA -0.452 57.475 58.100 -0.288 0.000 1.232 53 Y CB 0.589 38.931 38.460 -0.198 0.000 1.108 53 Y HN 0.595 nan 8.280 nan 0.000 0.509 54 E N 5.177 125.003 120.200 -0.624 0.000 2.101 54 E HA 0.617 4.967 4.350 -0.000 0.000 0.260 54 E C -1.068 175.325 176.600 -0.345 0.000 0.897 54 E CA -0.752 55.328 56.400 -0.534 0.000 0.744 54 E CB 1.161 30.601 29.700 -0.433 0.000 1.140 54 E HN 0.633 nan 8.360 nan 0.000 0.419 55 A N 3.762 126.341 122.820 -0.402 0.000 2.331 55 A HA 0.657 4.977 4.320 -0.000 0.000 0.320 55 A C -1.428 175.987 177.584 -0.283 0.000 1.138 55 A CA -0.452 51.428 52.037 -0.260 0.000 0.790 55 A CB 0.501 19.340 19.000 -0.268 0.000 1.206 55 A HN 0.561 nan 8.150 nan 0.000 0.470 56 Y N 0.818 121.145 120.300 0.045 0.000 2.570 56 Y HA 0.351 4.900 4.550 -0.001 0.000 0.345 56 Y C 1.261 177.205 175.900 0.075 0.000 1.014 56 Y CA -0.903 57.234 58.100 0.062 0.000 1.063 56 Y CB 2.264 40.759 38.460 0.059 0.000 1.272 56 Y HN 0.766 nan 8.280 nan 0.000 0.477 57 K N 0.053 120.576 120.400 0.206 0.000 2.074 57 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 57 K C 0.391 177.079 176.600 0.147 0.000 1.048 57 K CA 1.886 58.260 56.287 0.145 0.000 0.926 57 K CB -0.120 32.444 32.500 0.106 0.000 0.713 57 K HN 0.759 nan 8.250 nan 0.000 0.444 58 T N -3.577 111.061 114.554 0.140 0.000 2.896 58 T HA 0.291 4.641 4.350 -0.000 0.000 0.297 58 T C 0.457 175.130 174.700 -0.045 0.000 1.108 58 T CA -1.067 61.069 62.100 0.060 0.000 1.004 58 T CB 2.521 71.394 68.868 0.008 0.000 1.159 58 T HN 0.006 nan 8.240 nan 0.000 0.499 59 R N 0.476 120.878 120.500 -0.163 0.000 2.105 59 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 59 R C 1.487 177.505 176.300 -0.470 0.000 1.135 59 R CA 1.558 57.312 56.100 -0.577 0.000 0.967 59 R CB -0.258 29.736 30.300 -0.510 0.000 0.861 59 R HN 0.583 nan 8.270 nan 0.000 0.442 60 K N 0.737 120.979 120.400 -0.263 0.000 2.057 60 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 60 K C 1.690 178.154 176.600 -0.227 0.000 1.049 60 K CA 1.741 57.903 56.287 -0.210 0.000 0.931 60 K CB -0.288 32.137 32.500 -0.124 0.000 0.714 60 K HN 0.246 nan 8.250 nan 0.000 0.440 61 D N 0.470 120.753 120.400 -0.195 0.000 2.104 61 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 61 D C 1.848 177.786 176.300 -0.603 0.000 0.994 61 D CA 1.665 55.541 54.000 -0.205 0.000 0.830 61 D CB -0.290 40.531 40.800 0.035 0.000 0.959 61 D HN 0.222 nan 8.370 nan 0.000 0.452 62 A N 1.198 123.547 122.820 -0.786 0.000 1.902 62 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 62 A C 2.355 179.586 177.584 -0.589 0.000 1.181 62 A CA 2.218 53.622 52.037 -1.054 0.000 0.623 62 A CB -0.690 17.963 19.000 -0.579 0.000 0.818 62 A HN 0.243 nan 8.150 nan 0.000 0.443 63 A N -0.093 122.457 122.820 -0.449 0.000 1.940 63 A HA 0.130 4.450 4.320 -0.000 0.000 0.219 63 A C 2.466 179.906 177.584 -0.241 0.000 1.176 63 A CA 2.079 53.936 52.037 -0.299 0.000 0.631 63 A CB -0.954 17.892 19.000 -0.256 0.000 0.814 63 A HN 1.092 nan 8.150 nan 0.000 0.446 64 A N -1.020 121.658 122.820 -0.237 0.000 1.972 64 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 64 A C 1.910 179.400 177.584 -0.155 0.000 1.169 64 A CA 1.994 53.933 52.037 -0.164 0.000 0.635 64 A CB -0.850 18.076 19.000 -0.122 0.000 0.810 64 A HN 0.790 nan 8.150 nan 0.000 0.446 65 H N 0.362 119.250 119.070 -0.303 0.000 2.390 65 H HA -0.086 4.471 4.556 0.000 0.000 0.298 65 H C 1.641 176.767 175.328 -0.338 0.000 1.106 65 H CA 2.195 58.087 56.048 -0.259 0.000 1.297 65 H CB -0.072 29.552 29.762 -0.230 0.000 1.375 65 H HN 0.415 nan 8.280 nan 0.000 0.509 66 K N -0.146 119.960 120.400 -0.491 0.000 2.525 66 K HA -0.046 4.274 4.320 -0.000 0.000 0.192 66 K C 0.911 177.385 176.600 -0.210 0.000 1.029 66 K CA 0.626 56.498 56.287 -0.691 0.000 1.029 66 K CB 0.410 32.594 32.500 -0.526 0.000 0.814 66 K HN 0.405 nan 8.250 nan 0.000 0.503 67 E N 0.216 120.305 120.200 -0.186 0.000 2.452 67 E HA -0.026 4.324 4.350 -0.000 0.000 0.197 67 E C 0.727 177.268 176.600 -0.098 0.000 1.022 67 E CA 0.328 56.672 56.400 -0.092 0.000 0.890 67 E CB 0.184 29.832 29.700 -0.085 0.000 0.918 67 E HN 0.273 nan 8.360 nan 0.000 0.496 68 T N -1.905 112.533 114.554 -0.194 0.000 2.899 68 T HA 0.424 4.774 4.350 -0.000 0.000 0.295 68 T C 1.399 175.979 174.700 -0.200 0.000 1.033 68 T CA 0.094 62.049 62.100 -0.241 0.000 1.084 68 T CB 1.851 70.410 68.868 -0.514 0.000 0.979 68 T HN -0.032 nan 8.240 nan 0.000 0.532 69 A N 2.047 124.809 122.820 -0.096 0.000 1.908 69 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 69 A C 2.263 179.831 177.584 -0.028 0.000 1.181 69 A CA 1.818 53.835 52.037 -0.034 0.000 0.627 69 A CB -1.265 17.747 19.000 0.021 0.000 0.818 69 A HN 1.092 nan 8.150 nan 0.000 0.445 70 H N -2.963 116.110 119.070 0.006 0.000 2.389 70 H HA -0.179 4.376 4.556 -0.001 0.000 0.299 70 H C 2.088 177.453 175.328 0.062 0.000 1.081 70 H CA 1.655 57.715 56.048 0.021 0.000 1.345 70 H CB -0.985 28.774 29.762 -0.004 0.000 1.393 70 H HN 0.558 nan 8.280 nan 0.000 0.520 71 Y N 2.396 122.401 120.300 -0.492 0.000 2.097 71 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 71 Y C 2.660 178.568 175.900 0.013 0.000 1.152 71 Y CA 1.561 59.496 58.100 -0.274 0.000 1.136 71 Y CB -0.669 37.399 38.460 -0.653 0.000 0.975 71 Y HN 0.084 nan 8.280 nan 0.000 0.498 72 L N -0.772 120.297 121.223 -0.257 0.000 2.042 72 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 72 L C 2.386 179.136 176.870 -0.200 0.000 1.076 72 L CA 1.880 56.559 54.840 -0.269 0.000 0.749 72 L CB -1.070 40.932 42.059 -0.095 0.000 0.893 72 L HN 0.225 nan 8.230 nan 0.000 0.432 73 T N -1.224 113.275 114.554 -0.091 0.000 2.652 73 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 73 T C 1.346 176.013 174.700 -0.055 0.000 1.039 73 T CA 1.806 63.875 62.100 -0.051 0.000 1.153 73 T CB -0.430 68.450 68.868 0.020 0.000 0.863 73 T HN 0.519 nan 8.240 nan 0.000 0.428 74 W N 2.430 123.621 121.300 -0.181 0.000 2.333 74 W HA -0.149 4.510 4.660 -0.002 0.000 0.316 74 W C 2.618 178.995 176.519 -0.236 0.000 1.215 74 W CA 1.490 58.738 57.345 -0.161 0.000 1.278 74 W CB -0.322 29.103 29.460 -0.059 0.000 1.154 74 W HN 0.028 nan 8.180 nan 0.000 0.486 75 R N 0.335 120.704 120.500 -0.218 0.000 2.094 75 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 75 R C 1.788 177.821 176.300 -0.444 0.000 1.137 75 R CA 2.408 58.248 56.100 -0.433 0.000 0.943 75 R CB -0.840 29.187 30.300 -0.455 0.000 0.850 75 R HN 0.134 nan 8.270 nan 0.000 0.433 76 D N -0.543 119.652 120.400 -0.342 0.000 2.144 76 D HA -0.108 4.531 4.640 -0.000 0.000 0.199 76 D C 1.800 177.855 176.300 -0.409 0.000 0.984 76 D CA 1.720 55.539 54.000 -0.302 0.000 0.834 76 D CB -0.428 40.245 40.800 -0.212 0.000 0.955 76 D HN 0.296 nan 8.370 nan 0.000 0.465 77 T N 0.319 114.587 114.554 -0.478 0.000 2.777 77 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 77 T C 2.072 176.082 174.700 -1.151 0.000 1.040 77 T CA 1.544 63.251 62.100 -0.654 0.000 1.141 77 T CB -0.172 68.414 68.868 -0.471 0.000 0.868 77 T HN 0.193 nan 8.240 nan 0.000 0.444 78 V N -0.184 119.118 119.914 -1.019 0.000 3.541 78 V HA 0.477 4.597 4.120 -0.000 0.000 0.267 78 V C 2.464 178.183 176.094 -0.624 0.000 1.213 78 V CA 0.540 62.288 62.300 -0.920 0.000 1.149 78 V CB -1.229 30.222 31.823 -0.620 0.000 0.822 78 V HN 0.368 nan 8.190 nan 0.000 0.462 79 A N 1.263 123.745 122.820 -0.562 0.000 1.903 79 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 79 A C 1.863 179.306 177.584 -0.235 0.000 1.191 79 A CA 2.503 54.343 52.037 -0.329 0.000 0.638 79 A CB -0.846 17.991 19.000 -0.272 0.000 0.823 79 A HN 0.574 nan 8.150 nan 0.000 0.451 80 D N -1.883 118.330 120.400 -0.311 0.000 2.363 80 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 80 D C 0.290 176.651 176.300 0.101 0.000 0.994 80 D CA 0.239 54.170 54.000 -0.116 0.000 0.890 80 D CB 0.007 40.750 40.800 -0.095 0.000 0.906 80 D HN 0.545 nan 8.370 nan 0.000 0.530 84 E N -0.194 120.025 120.200 0.033 0.000 2.409 84 E HA 0.539 4.889 4.350 -0.000 0.000 0.280 84 E C -3.121 173.507 176.600 0.048 0.000 1.079 84 E CA -1.781 54.641 56.400 0.036 0.000 0.840 84 E CB 0.220 29.941 29.700 0.036 0.000 1.309 84 E HN -0.037 nan 8.360 nan 0.000 0.447 85 P HA 0.073 nan 4.420 nan 0.000 0.264 85 P C -0.723 176.640 177.300 0.104 0.000 1.183 85 P CA 0.046 63.188 63.100 0.070 0.000 0.763 85 P CB 0.397 32.136 31.700 0.064 0.000 0.807 86 R N 2.009 122.593 120.500 0.139 0.000 2.679 86 R HA 0.221 4.561 4.340 -0.000 0.000 0.268 86 R C 0.370 176.790 176.300 0.201 0.000 1.044 86 R CA 0.079 56.302 56.100 0.204 0.000 1.105 86 R CB 0.277 30.743 30.300 0.277 0.000 0.989 86 R HN 0.311 nan 8.270 nan 0.000 0.447 87 K N 0.395 120.942 120.400 0.246 0.000 2.324 87 K HA 0.402 4.722 4.320 -0.000 0.000 0.253 87 K C -1.015 175.769 176.600 0.306 0.000 0.932 87 K CA -0.465 55.963 56.287 0.235 0.000 0.799 87 K CB 2.080 34.693 32.500 0.188 0.000 1.154 87 K HN 0.681 nan 8.250 nan 0.000 0.425 88 G N 2.187 111.125 108.800 0.230 0.000 2.422 88 G HA2 0.544 4.504 3.960 -0.000 0.000 0.317 88 G HA3 0.544 4.504 3.960 -0.000 0.000 0.317 88 G C -1.319 173.687 174.900 0.176 0.000 1.210 88 G CA -0.565 44.657 45.100 0.203 0.000 0.930 88 G HN 0.404 nan 8.290 nan 0.000 0.468 89 V N 4.110 124.154 119.914 0.217 0.000 2.384 89 V HA 0.371 4.491 4.120 -0.000 0.000 0.287 89 V C 0.139 176.245 176.094 0.020 0.000 1.020 89 V CA -0.642 61.735 62.300 0.128 0.000 0.850 89 V CB 1.360 33.345 31.823 0.269 0.000 0.987 89 V HN 0.636 nan 8.190 nan 0.000 0.436 90 I N 5.442 125.913 120.570 -0.164 0.000 2.395 90 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 90 I C -0.723 175.137 176.117 -0.428 0.000 1.023 90 I CA -0.059 61.094 61.300 -0.245 0.000 1.350 90 I CB 0.619 38.495 38.000 -0.205 0.000 1.409 90 I HN 0.499 nan 8.210 nan 0.000 0.507 91 Y N 3.125 123.285 120.300 -0.233 0.000 2.536 91 Y HA 0.643 5.193 4.550 -0.000 0.000 0.347 91 Y C 0.598 176.378 175.900 -0.199 0.000 1.000 91 Y CA -0.932 57.086 58.100 -0.138 0.000 1.051 91 Y CB 2.103 40.527 38.460 -0.060 0.000 1.259 91 Y HN 0.527 nan 8.280 nan 0.000 0.468 92 G N 0.033 108.887 108.800 0.090 0.000 2.356 92 G HA2 0.471 4.431 3.960 -0.000 0.000 0.322 92 G HA3 0.471 4.431 3.960 -0.000 0.000 0.322 92 G C -0.289 174.671 174.900 0.099 0.000 1.125 92 G CA -0.762 44.370 45.100 0.054 0.000 0.885 92 G HN 0.885 nan 8.290 nan 0.000 0.467 93 G N 1.045 109.886 108.800 0.069 0.000 2.356 93 G HA2 0.364 4.324 3.960 -0.000 0.000 0.273 93 G HA3 0.364 4.324 3.960 -0.000 0.000 0.273 93 G C 0.909 175.843 174.900 0.057 0.000 1.213 93 G CA -0.459 44.687 45.100 0.076 0.000 0.955 93 G HN 0.557 nan 8.290 nan 0.000 0.454 94 L N 1.886 123.096 121.223 -0.022 0.000 2.168 94 L HA 0.232 4.572 4.340 -0.000 0.000 0.203 94 L C -0.024 176.463 176.870 -0.639 0.000 1.078 94 L CA 0.583 55.263 54.840 -0.267 0.000 0.780 94 L CB -0.118 41.733 42.059 -0.348 0.000 0.939 94 L HN 0.428 nan 8.230 nan 0.000 0.451 95 Y N -0.036 120.301 120.300 0.061 0.000 2.504 95 Y HA 0.454 5.004 4.550 -0.000 0.000 0.344 95 Y C -1.959 173.954 175.900 0.021 0.000 1.023 95 Y CA -2.873 55.230 58.100 0.006 0.000 1.020 95 Y CB 0.295 38.742 38.460 -0.023 0.000 1.282 95 Y HN -0.098 nan 8.280 nan 0.000 0.454 96 P HA 0.148 nan 4.420 nan 0.000 0.274 96 P C 0.612 177.917 177.300 0.008 0.000 1.231 96 P CA -0.270 62.902 63.100 0.120 0.000 0.790 96 P CB 1.313 33.053 31.700 0.066 0.000 0.951 97 T N -2.410 112.094 114.554 -0.083 0.000 3.014 97 T HA 0.270 4.620 4.350 -0.000 0.000 0.263 97 T C 1.049 175.608 174.700 -0.236 0.000 1.078 97 T CA 0.629 62.473 62.100 -0.426 0.000 1.135 97 T CB -1.005 67.518 68.868 -0.575 0.000 0.895 97 T HN 0.942 nan 8.240 nan 0.000 0.480 98 G N 0.000 108.750 108.800 -0.083 0.000 5.446 98 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 98 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 98 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925