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 2c3h_1_B DATA FIRST_RESID 3 DATA SEQUENCE ASGLTIYFKK PDSWGTPHLY YYDTNPKVDE PTWSEAPEME HYEGDWYTHT DATA SEQUENCE IEGVESVRLL FKDRGTNQWP GPGEPGFFRD QDGWFDGEWH VDRP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.554 177.584 -0.050 0.000 1.274 3 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 3 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 4 S N -0.214 115.456 115.700 -0.050 0.000 2.547 4 S HA 0.423 4.893 4.470 0.000 0.000 0.235 4 S C 1.246 175.802 174.600 -0.074 0.000 0.980 4 S CA 1.511 59.679 58.200 -0.053 0.000 0.941 4 S CB -0.197 62.977 63.200 -0.043 0.000 0.763 4 S HN 2.489 nan 8.310 nan 0.000 0.532 5 G N -0.212 108.534 108.800 -0.090 0.000 2.408 5 G HA2 0.207 4.168 3.960 0.000 0.000 0.682 5 G HA3 0.207 4.168 3.960 0.000 0.000 0.682 5 G C -1.766 173.049 174.900 -0.141 0.000 1.303 5 G CA -0.597 44.427 45.100 -0.125 0.000 0.966 5 G HN 0.463 nan 8.290 nan 0.000 0.560 6 L N 0.767 121.880 121.223 -0.183 0.000 2.349 6 L HA 0.720 5.061 4.340 0.000 0.000 0.278 6 L C 0.574 177.324 176.870 -0.200 0.000 0.996 6 L CA -0.396 54.333 54.840 -0.186 0.000 0.825 6 L CB 1.876 43.800 42.059 -0.225 0.000 1.243 6 L HN 0.744 nan 8.230 nan 0.000 0.412 7 T N 5.120 119.567 114.554 -0.179 0.000 2.795 7 T HA 0.725 5.075 4.350 0.000 0.000 0.282 7 T C -0.303 174.245 174.700 -0.254 0.000 0.980 7 T CA -0.101 61.843 62.100 -0.261 0.000 1.012 7 T CB 0.795 69.507 68.868 -0.260 0.000 0.936 7 T HN 0.230 nan 8.240 nan 0.000 0.457 8 I N 2.844 123.225 120.570 -0.315 0.000 2.608 8 I HA 0.468 4.639 4.170 0.000 0.000 0.295 8 I C -1.184 174.727 176.117 -0.343 0.000 1.049 8 I CA -0.785 60.463 61.300 -0.087 0.000 1.063 8 I CB 1.815 39.941 38.000 0.212 0.000 1.248 8 I HN 0.579 nan 8.210 nan 0.000 0.424 9 Y N 5.141 125.400 120.300 -0.068 0.000 2.446 9 Y HA 0.661 5.211 4.550 0.000 0.000 0.345 9 Y C -0.853 175.274 175.900 0.378 0.000 0.984 9 Y CA -0.765 57.282 58.100 -0.088 0.000 1.058 9 Y CB 2.066 39.942 38.460 -0.974 0.000 1.220 9 Y HN 0.378 nan 8.280 nan 0.000 0.455 10 F N 3.114 123.300 119.950 0.394 0.000 2.573 10 F HA 0.444 4.971 4.527 0.000 0.000 0.316 10 F C -1.084 174.585 175.800 -0.218 0.000 1.148 10 F CA -1.354 56.575 58.000 -0.117 0.000 0.940 10 F CB 1.428 40.092 39.000 -0.560 0.000 1.214 10 F HN 0.358 nan 8.300 nan 0.000 0.448 11 K N 6.204 125.673 120.400 -1.551 0.000 2.263 11 K HA 0.202 4.522 4.320 0.000 0.000 0.282 11 K C -0.207 175.448 176.600 -1.576 0.000 1.089 11 K CA -0.524 54.758 56.287 -1.675 0.000 0.907 11 K CB 0.571 31.899 32.500 -1.954 0.000 1.148 11 K HN 0.709 nan 8.250 nan 0.000 0.470 12 K N 5.523 125.376 120.400 -0.912 0.000 2.436 12 K HA 0.087 4.408 4.320 0.000 0.000 0.282 12 K C -2.315 173.987 176.600 -0.498 0.000 1.044 12 K CA -1.478 54.446 56.287 -0.604 0.000 1.028 12 K CB 0.485 32.942 32.500 -0.072 0.000 0.919 12 K HN 0.319 nan 8.250 nan 0.000 0.474 13 P HA 0.007 nan 4.420 nan 0.000 0.271 13 P C -0.224 177.056 177.300 -0.035 0.000 1.216 13 P CA -0.253 62.683 63.100 -0.273 0.000 0.776 13 P CB 0.642 32.180 31.700 -0.270 0.000 0.881 14 D N 0.816 121.226 120.400 0.016 0.000 2.182 14 D HA -0.154 4.486 4.640 0.000 0.000 0.201 14 D C 1.727 178.116 176.300 0.148 0.000 0.986 14 D CA 1.794 55.835 54.000 0.068 0.000 0.847 14 D CB -0.360 40.463 40.800 0.039 0.000 0.942 14 D HN 0.442 nan 8.370 nan 0.000 0.467 15 S N -0.775 115.056 115.700 0.219 0.000 2.447 15 S HA -0.129 4.342 4.470 0.000 0.000 0.233 15 S C 0.604 175.396 174.600 0.319 0.000 1.006 15 S CA 0.021 58.368 58.200 0.245 0.000 0.957 15 S CB -0.301 63.043 63.200 0.240 0.000 0.773 15 S HN 0.115 nan 8.310 nan 0.000 0.507 16 W N 2.165 123.508 121.300 0.071 0.000 2.237 16 W HA 0.697 5.357 4.660 0.000 0.000 0.335 16 W C 1.231 177.778 176.519 0.048 0.000 1.230 16 W CA -0.519 56.876 57.345 0.083 0.000 1.253 16 W CB -0.004 29.544 29.460 0.146 0.000 1.129 16 W HN 0.222 nan 8.180 nan 0.000 0.590 17 G N 0.515 109.439 108.800 0.206 0.000 2.516 17 G HA2 0.255 4.215 3.960 0.000 0.000 0.276 17 G HA3 0.255 4.215 3.960 0.000 0.000 0.276 17 G C -0.489 174.499 174.900 0.146 0.000 1.390 17 G CA -0.696 44.486 45.100 0.136 0.000 1.050 17 G HN 0.289 nan 8.290 nan 0.000 0.519 18 T N 2.718 117.312 114.554 0.066 0.000 2.866 18 T HA 0.237 4.587 4.350 0.000 0.000 0.293 18 T C -2.128 172.589 174.700 0.028 0.000 1.005 18 T CA -0.045 62.012 62.100 -0.073 0.000 1.162 18 T CB 0.754 69.609 68.868 -0.022 0.000 0.968 18 T HN 0.174 nan 8.240 nan 0.000 0.530 19 P HA 0.263 nan 4.420 nan 0.000 0.271 19 P C -0.555 176.770 177.300 0.043 0.000 1.216 19 P CA -0.203 62.988 63.100 0.151 0.000 0.776 19 P CB 0.470 32.248 31.700 0.129 0.000 0.881 20 H N 0.845 119.926 119.070 0.019 0.000 2.651 20 H HA 0.615 5.171 4.556 0.000 0.000 0.353 20 H C -0.743 174.592 175.328 0.012 0.000 1.178 20 H CA -0.795 55.233 56.048 -0.034 0.000 1.224 20 H CB 0.919 30.605 29.762 -0.126 0.000 1.702 20 H HN 0.222 nan 8.280 nan 0.000 0.550 21 L N 2.645 123.930 121.223 0.103 0.000 2.295 21 L HA 0.284 4.624 4.340 0.000 0.000 0.281 21 L C -1.508 175.479 176.870 0.195 0.000 1.018 21 L CA -0.673 54.237 54.840 0.118 0.000 0.841 21 L CB -0.060 42.059 42.059 0.099 0.000 1.218 21 L HN 0.550 nan 8.230 nan 0.000 0.424 22 Y N 5.908 126.225 120.300 0.029 0.000 2.310 22 Y HA 0.609 5.159 4.550 0.000 0.000 0.326 22 Y C -1.193 174.830 175.900 0.205 0.000 1.151 22 Y CA -0.386 57.743 58.100 0.049 0.000 1.195 22 Y CB 0.904 39.436 38.460 0.120 0.000 1.210 22 Y HN 0.595 nan 8.280 nan 0.000 0.483 23 Y N 5.025 124.923 120.300 -0.670 0.000 2.519 23 Y HA 0.568 5.118 4.550 0.000 0.000 0.336 23 Y C -1.805 173.837 175.900 -0.430 0.000 1.089 23 Y CA -1.848 55.975 58.100 -0.461 0.000 1.025 23 Y CB 0.195 38.505 38.460 -0.249 0.000 1.318 23 Y HN 0.612 nan 8.280 nan 0.000 0.452 24 Y N -1.108 119.032 120.300 -0.266 0.000 3.048 24 Y HA 0.688 5.239 4.550 0.000 0.000 0.305 24 Y C -0.260 175.647 175.900 0.013 0.000 1.538 24 Y CA -2.036 55.983 58.100 -0.134 0.000 1.082 24 Y CB 0.101 38.487 38.460 -0.123 0.000 1.388 24 Y HN 0.563 nan 8.280 nan 0.000 0.557 25 D N 0.588 121.021 120.400 0.055 0.000 2.704 25 D HA -0.137 4.503 4.640 0.000 0.000 0.232 25 D C -0.559 175.738 176.300 -0.006 0.000 1.183 25 D CA 1.395 55.399 54.000 0.007 0.000 0.647 25 D CB -1.333 39.420 40.800 -0.078 0.000 1.013 25 D HN 0.858 nan 8.370 nan 0.000 0.415 26 T N -1.543 113.034 114.554 0.039 0.000 2.851 26 T HA 0.402 4.752 4.350 0.000 0.000 0.298 26 T C 0.217 174.928 174.700 0.017 0.000 0.977 26 T CA -0.914 61.199 62.100 0.020 0.000 1.126 26 T CB 1.926 70.831 68.868 0.063 0.000 0.916 26 T HN 0.206 nan 8.240 nan 0.000 0.529 27 N N 3.310 122.008 118.700 -0.003 0.000 2.399 27 N HA 0.498 5.238 4.740 0.000 0.000 0.284 27 N C -3.020 172.480 175.510 -0.018 0.000 1.025 27 N CA -2.121 50.932 53.050 0.005 0.000 0.885 27 N CB 1.726 40.228 38.487 0.026 0.000 1.339 27 N HN 0.258 nan 8.380 nan 0.000 0.487 28 P HA 0.096 nan 4.420 nan 0.000 0.272 28 P C -0.861 176.444 177.300 0.008 0.000 1.240 28 P CA -0.293 62.808 63.100 0.001 0.000 0.791 28 P CB 0.448 32.146 31.700 -0.003 0.000 0.978 29 K N 1.355 121.767 120.400 0.019 0.000 2.416 29 K HA 0.280 4.600 4.320 0.000 0.000 0.283 29 K C -0.817 175.804 176.600 0.035 0.000 1.037 29 K CA 0.337 56.643 56.287 0.031 0.000 0.995 29 K CB -0.552 31.967 32.500 0.032 0.000 0.938 29 K HN 0.174 nan 8.250 nan 0.000 0.475 30 V N 3.480 123.427 119.914 0.054 0.000 3.040 30 V HA 0.210 4.330 4.120 0.000 0.000 0.312 30 V C -0.877 175.270 176.094 0.087 0.000 1.115 30 V CA -1.085 61.254 62.300 0.065 0.000 0.998 30 V CB 2.159 34.018 31.823 0.060 0.000 1.042 30 V HN 0.844 nan 8.190 nan 0.000 0.433 31 D N 2.873 123.322 120.400 0.081 0.000 2.583 31 D HA 0.081 4.721 4.640 0.000 0.000 0.232 31 D C -0.197 176.150 176.300 0.079 0.000 1.128 31 D CA 0.918 54.959 54.000 0.069 0.000 0.859 31 D CB 0.586 41.423 40.800 0.063 0.000 1.169 31 D HN 0.506 nan 8.370 nan 0.000 0.481 32 E N 2.956 123.156 120.200 0.000 0.000 2.165 32 E HA 0.303 4.653 4.350 0.000 0.000 0.266 32 E C -2.050 174.438 176.600 -0.186 0.000 0.889 32 E CA -1.686 54.626 56.400 -0.147 0.000 0.756 32 E CB 1.935 31.581 29.700 -0.090 0.000 1.131 32 E HN 0.263 nan 8.360 nan 0.000 0.411 33 P HA 0.035 nan 4.420 nan 0.000 0.276 33 P C -0.137 177.186 177.300 0.038 0.000 1.230 33 P CA -0.354 62.657 63.100 -0.149 0.000 0.776 33 P CB 0.960 32.526 31.700 -0.224 0.000 0.888 34 T N 2.690 117.306 114.554 0.103 0.000 2.906 34 T HA -0.138 4.213 4.350 0.000 0.000 0.329 34 T C 1.301 176.170 174.700 0.282 0.000 1.091 34 T CA 0.117 62.333 62.100 0.193 0.000 1.127 34 T CB -0.013 68.908 68.868 0.088 0.000 1.035 34 T HN 0.523 nan 8.240 nan 0.000 0.547 35 W N 2.404 123.676 121.300 -0.047 0.000 2.290 35 W HA -0.291 4.369 4.660 0.000 0.000 0.328 35 W C 2.349 178.775 176.519 -0.155 0.000 1.272 35 W CA 2.023 59.187 57.345 -0.303 0.000 1.262 35 W CB -0.559 28.666 29.460 -0.392 0.000 1.151 35 W HN 0.836 nan 8.180 nan 0.000 0.473 36 S N -0.616 115.066 115.700 -0.030 0.000 2.522 36 S HA -0.090 4.381 4.470 0.000 0.000 0.227 36 S C 1.103 175.614 174.600 -0.148 0.000 0.986 36 S CA 1.056 59.160 58.200 -0.160 0.000 0.929 36 S CB -0.065 63.109 63.200 -0.043 0.000 0.769 36 S HN 0.390 nan 8.310 nan 0.000 0.529 37 E N 0.944 121.103 120.200 -0.068 0.000 2.501 37 E HA 0.461 4.811 4.350 0.000 0.000 0.201 37 E C 0.354 176.944 176.600 -0.017 0.000 1.016 37 E CA -0.148 56.231 56.400 -0.035 0.000 0.920 37 E CB 0.643 30.344 29.700 0.002 0.000 1.023 37 E HN 0.648 nan 8.360 nan 0.000 0.474 38 A N 3.215 126.007 122.820 -0.047 0.000 2.567 38 A HA 0.099 4.419 4.320 0.000 0.000 0.240 38 A C -2.158 175.479 177.584 0.089 0.000 1.053 38 A CA -0.941 51.101 52.037 0.008 0.000 0.755 38 A CB -0.239 18.756 19.000 -0.007 0.000 0.978 38 A HN -0.009 nan 8.150 nan 0.000 0.507 39 P HA 0.044 nan 4.420 nan 0.000 0.269 39 P C -0.182 177.031 177.300 -0.144 0.000 1.209 39 P CA -0.136 62.949 63.100 -0.024 0.000 0.776 39 P CB 0.478 32.088 31.700 -0.149 0.000 0.876 40 E N 2.207 122.265 120.200 -0.236 0.000 2.376 40 E HA 0.082 4.433 4.350 0.000 0.000 0.266 40 E C -0.131 176.307 176.600 -0.271 0.000 1.009 40 E CA -0.163 55.895 56.400 -0.571 0.000 0.902 40 E CB 0.218 29.709 29.700 -0.348 0.000 0.972 40 E HN 0.352 nan 8.360 nan 0.000 0.439 41 M N 3.742 123.228 119.600 -0.190 0.000 2.200 41 M HA 0.075 4.555 4.480 0.000 0.000 0.355 41 M C -0.189 176.266 176.300 0.258 0.000 1.283 41 M CA 0.047 55.406 55.300 0.098 0.000 1.124 41 M CB 0.788 33.510 32.600 0.203 0.000 1.625 41 M HN 0.393 nan 8.290 nan 0.000 0.463 42 E N 0.833 121.198 120.200 0.275 0.000 2.392 42 E HA 0.030 4.380 4.350 0.000 0.000 0.264 42 E C -0.513 176.304 176.600 0.361 0.000 1.024 42 E CA -0.218 56.352 56.400 0.283 0.000 0.903 42 E CB 0.268 30.076 29.700 0.179 0.000 0.963 42 E HN 0.363 nan 8.360 nan 0.000 0.432 43 H N 1.949 121.111 119.070 0.154 0.000 2.929 43 H HA 0.003 4.559 4.556 0.000 0.000 0.317 43 H C -0.523 174.778 175.328 -0.045 0.000 1.031 43 H CA 0.116 56.029 56.048 -0.225 0.000 1.466 43 H CB 0.161 29.814 29.762 -0.182 0.000 1.482 43 H HN 0.687 nan 8.280 nan 0.000 0.561 44 Y N 4.145 124.101 120.300 -0.572 0.000 2.331 44 Y HA 0.211 4.761 4.550 0.000 0.000 0.282 44 Y C -0.136 175.488 175.900 -0.459 0.000 1.140 44 Y CA 0.855 58.775 58.100 -0.300 0.000 1.198 44 Y CB 0.609 39.094 38.460 0.041 0.000 1.159 44 Y HN 0.782 nan 8.280 nan 0.000 0.512 45 E N -0.582 119.368 120.200 -0.418 0.000 2.380 45 E HA 0.451 4.801 4.350 0.000 0.000 0.281 45 E C 0.270 176.910 176.600 0.067 0.000 0.999 45 E CA -0.399 55.781 56.400 -0.367 0.000 0.800 45 E CB 1.281 30.781 29.700 -0.333 0.000 1.228 45 E HN 0.656 nan 8.360 nan 0.000 0.436 46 G N 3.181 112.071 108.800 0.151 0.000 2.596 46 G HA2 -0.375 3.585 3.960 0.000 0.000 0.304 46 G HA3 -0.375 3.585 3.960 0.000 0.000 0.304 46 G C 0.342 175.384 174.900 0.237 0.000 1.189 46 G CA 0.745 45.958 45.100 0.188 0.000 0.986 46 G HN 0.674 nan 8.290 nan 0.000 0.548 47 D N 0.459 120.924 120.400 0.108 0.000 2.349 47 D HA 0.146 4.786 4.640 0.000 0.000 0.215 47 D C 0.609 176.923 176.300 0.023 0.000 1.016 47 D CA 0.132 54.144 54.000 0.020 0.000 0.870 47 D CB 0.004 40.682 40.800 -0.204 0.000 0.917 47 D HN 0.375 nan 8.370 nan 0.000 0.524 48 W N 0.691 122.068 121.300 0.129 0.000 2.287 48 W HA 0.318 4.978 4.660 0.000 0.000 0.313 48 W C 0.004 176.574 176.519 0.084 0.000 1.267 48 W CA -0.513 56.948 57.345 0.194 0.000 1.201 48 W CB 0.376 30.044 29.460 0.348 0.000 1.196 48 W HN -0.177 nan 8.180 nan 0.000 0.536 49 Y N 1.312 121.906 120.300 0.490 0.000 2.587 49 Y HA 0.661 5.211 4.550 0.000 0.000 0.337 49 Y C 0.488 176.542 175.900 0.258 0.000 1.065 49 Y CA -0.942 57.389 58.100 0.386 0.000 1.126 49 Y CB 2.502 41.162 38.460 0.334 0.000 1.279 49 Y HN 0.204 nan 8.280 nan 0.000 0.489 50 T N 0.153 114.853 114.554 0.243 0.000 2.868 50 T HA 0.524 4.874 4.350 0.000 0.000 0.306 50 T C -2.392 172.318 174.700 0.017 0.000 1.224 50 T CA -0.551 61.459 62.100 -0.152 0.000 1.012 50 T CB 1.120 69.624 68.868 -0.607 0.000 1.221 50 T HN 0.787 nan 8.240 nan 0.000 0.499 51 H N 0.112 119.047 119.070 -0.224 0.000 3.140 51 H HA 0.489 5.045 4.556 0.000 0.000 0.336 51 H C -1.355 173.856 175.328 -0.195 0.000 1.142 51 H CA -0.317 55.654 56.048 -0.129 0.000 1.308 51 H CB 1.633 31.383 29.762 -0.021 0.000 1.970 51 H HN 0.593 nan 8.280 nan 0.000 0.521 52 T N 6.127 120.297 114.554 -0.640 0.000 2.767 52 T HA 0.384 4.734 4.350 0.000 0.000 0.284 52 T C 0.365 174.709 174.700 -0.594 0.000 0.973 52 T CA -0.597 61.209 62.100 -0.491 0.000 0.996 52 T CB 0.302 68.961 68.868 -0.348 0.000 0.927 52 T HN 0.382 nan 8.240 nan 0.000 0.456 53 I N 4.151 124.498 120.570 -0.372 0.000 2.291 53 I HA 0.178 4.348 4.170 0.000 0.000 0.292 53 I C 0.849 176.822 176.117 -0.240 0.000 1.064 53 I CA -0.708 60.391 61.300 -0.335 0.000 1.269 53 I CB 0.434 38.118 38.000 -0.527 0.000 1.418 53 I HN 0.526 nan 8.210 nan 0.000 0.485 54 E N 5.019 125.120 120.200 -0.166 0.000 2.390 54 E HA 0.226 4.576 4.350 0.000 0.000 0.261 54 E C 1.022 177.568 176.600 -0.090 0.000 1.076 54 E CA 0.045 56.375 56.400 -0.116 0.000 0.905 54 E CB 0.860 30.513 29.700 -0.077 0.000 0.984 54 E HN 0.904 nan 8.360 nan 0.000 0.427 55 G N 0.476 109.230 108.800 -0.077 0.000 2.137 55 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 55 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 55 G C -0.186 174.679 174.900 -0.058 0.000 1.002 55 G CA 0.242 45.309 45.100 -0.054 0.000 0.702 55 G HN 0.392 nan 8.290 nan 0.000 0.515 56 V N -0.608 119.254 119.914 -0.087 0.000 3.007 56 V HA 0.690 4.810 4.120 0.000 0.000 0.311 56 V C 0.636 176.665 176.094 -0.108 0.000 1.120 56 V CA -0.451 61.790 62.300 -0.098 0.000 0.980 56 V CB 1.925 33.662 31.823 -0.143 0.000 1.033 56 V HN 0.161 nan 8.190 nan 0.000 0.429 57 E N 1.008 121.148 120.200 -0.099 0.000 2.364 57 E HA 0.225 4.576 4.350 0.000 0.000 0.203 57 E C 0.318 176.821 176.600 -0.161 0.000 0.888 57 E CA 0.781 57.119 56.400 -0.103 0.000 0.989 57 E CB 1.252 30.917 29.700 -0.058 0.000 0.985 57 E HN 0.796 nan 8.360 nan 0.000 0.499 58 S N -1.123 114.470 115.700 -0.177 0.000 2.625 58 S HA 0.692 5.162 4.470 0.000 0.000 0.271 58 S C -0.862 173.580 174.600 -0.264 0.000 1.161 58 S CA -0.738 57.272 58.200 -0.317 0.000 0.820 58 S CB 2.527 65.573 63.200 -0.256 0.000 1.137 58 S HN -0.120 nan 8.310 nan 0.000 0.470 59 V N 0.632 120.316 119.914 -0.383 0.000 3.108 59 V HA 0.494 4.615 4.120 0.000 0.000 0.287 59 V C -1.416 174.486 176.094 -0.320 0.000 1.436 59 V CA -0.711 61.418 62.300 -0.284 0.000 1.001 59 V CB 2.436 34.077 31.823 -0.303 0.000 1.141 59 V HN 1.006 nan 8.190 nan 0.000 0.443 60 R N 3.303 123.587 120.500 -0.360 0.000 2.407 60 R HA 0.829 5.169 4.340 0.000 0.000 0.303 60 R C -1.197 174.882 176.300 -0.369 0.000 0.981 60 R CA -0.618 55.219 56.100 -0.437 0.000 0.905 60 R CB 1.719 31.555 30.300 -0.773 0.000 1.099 60 R HN 0.521 nan 8.270 nan 0.000 0.459 61 L N 0.281 121.426 121.223 -0.130 0.000 2.409 61 L HA 0.715 5.055 4.340 0.000 0.000 0.262 61 L C -1.728 175.138 176.870 -0.007 0.000 0.992 61 L CA -0.921 53.895 54.840 -0.039 0.000 0.817 61 L CB 1.703 43.696 42.059 -0.111 0.000 1.350 61 L HN 0.369 nan 8.230 nan 0.000 0.411 62 L N 2.282 123.532 121.223 0.044 0.000 2.422 62 L HA 0.666 5.006 4.340 0.000 0.000 0.264 62 L C -0.974 175.835 176.870 -0.102 0.000 0.984 62 L CA -0.038 54.826 54.840 0.040 0.000 0.819 62 L CB 2.078 44.370 42.059 0.387 0.000 1.330 62 L HN 0.489 nan 8.230 nan 0.000 0.410 63 F N 1.429 121.502 119.950 0.205 0.000 2.397 63 F HA 0.768 5.295 4.527 0.000 0.000 0.331 63 F C 0.375 176.345 175.800 0.284 0.000 1.090 63 F CA -0.514 57.518 58.000 0.054 0.000 1.065 63 F CB 1.347 40.031 39.000 -0.526 0.000 1.184 63 F HN 0.440 nan 8.300 nan 0.000 0.499 64 K N -0.009 120.596 120.400 0.342 0.000 2.578 64 K HA 0.571 4.891 4.320 0.000 0.000 0.287 64 K C -2.045 174.521 176.600 -0.056 0.000 1.010 64 K CA -1.061 55.188 56.287 -0.063 0.000 0.889 64 K CB 2.139 34.336 32.500 -0.505 0.000 1.514 64 K HN 0.479 nan 8.250 nan 0.000 0.424 65 D N -0.124 120.077 120.400 -0.333 0.000 2.616 65 D HA 0.282 4.922 4.640 0.000 0.000 0.260 65 D C 0.296 176.399 176.300 -0.328 0.000 1.158 65 D CA -0.831 53.078 54.000 -0.152 0.000 1.085 65 D CB 0.769 41.518 40.800 -0.086 0.000 1.222 65 D HN 0.581 nan 8.370 nan 0.000 0.626 66 R N -0.844 119.493 120.500 -0.272 0.000 2.323 66 R HA 0.234 4.575 4.340 0.000 0.000 0.198 66 R C 1.141 177.312 176.300 -0.215 0.000 0.988 66 R CA 0.457 56.366 56.100 -0.318 0.000 1.041 66 R CB -0.004 30.158 30.300 -0.230 0.000 0.926 66 R HN 0.526 nan 8.270 nan 0.000 0.476 67 G N -0.385 108.298 108.800 -0.196 0.000 3.182 67 G HA2 -0.042 3.918 3.960 0.000 0.000 0.167 67 G HA3 -0.042 3.918 3.960 0.000 0.000 0.167 67 G C 0.699 175.502 174.900 -0.161 0.000 1.537 67 G CA 0.324 45.331 45.100 -0.155 0.000 1.046 67 G HN 0.225 nan 8.290 nan 0.000 0.580 68 T N -1.880 112.576 114.554 -0.163 0.000 3.085 68 T HA 0.233 4.584 4.350 0.000 0.000 0.264 68 T C 0.281 174.867 174.700 -0.191 0.000 1.019 68 T CA -0.409 61.620 62.100 -0.119 0.000 0.910 68 T CB -0.427 68.398 68.868 -0.072 0.000 1.059 68 T HN 0.239 nan 8.240 nan 0.000 0.542 69 N N 2.969 121.424 118.700 -0.408 0.000 2.520 69 N HA 0.436 5.177 4.740 0.000 0.000 0.273 69 N C -0.294 174.837 175.510 -0.631 0.000 1.155 69 N CA -0.357 52.269 53.050 -0.707 0.000 0.967 69 N CB 0.578 38.119 38.487 -1.577 0.000 1.092 69 N HN 0.676 nan 8.380 nan 0.000 0.457 70 Q N 0.654 120.325 119.800 -0.215 0.000 2.482 70 Q HA 0.534 4.874 4.340 0.000 0.000 0.286 70 Q C -1.929 174.480 176.000 0.681 0.000 1.007 70 Q CA -1.082 54.856 55.803 0.225 0.000 0.801 70 Q CB 1.901 30.854 28.738 0.358 0.000 1.455 70 Q HN 0.585 nan 8.270 nan 0.000 0.398 71 W N 2.751 124.432 121.300 0.635 0.000 3.423 71 W HA 0.397 5.057 4.660 0.000 0.000 0.330 71 W C -3.156 173.566 176.519 0.339 0.000 1.102 71 W CA -1.820 55.871 57.345 0.575 0.000 1.261 71 W CB 1.480 31.422 29.460 0.804 0.000 1.283 71 W HN 0.636 nan 8.180 nan 0.000 0.447 72 P HA 0.223 nan 4.420 nan 0.000 0.275 72 P C 0.521 177.956 177.300 0.225 0.000 1.270 72 P CA 0.145 63.439 63.100 0.325 0.000 0.791 72 P CB 0.861 32.525 31.700 -0.059 0.000 1.089 73 G N -0.154 108.720 108.800 0.124 0.000 2.636 73 G HA2 0.270 4.230 3.960 0.000 0.000 0.246 73 G HA3 0.270 4.230 3.960 0.000 0.000 0.246 73 G C -2.444 172.464 174.900 0.012 0.000 1.216 73 G CA -1.003 44.134 45.100 0.063 0.000 0.854 73 G HN 0.343 nan 8.290 nan 0.000 0.572 74 P HA 0.123 nan 4.420 nan 0.000 0.262 74 P C 1.057 178.279 177.300 -0.131 0.000 1.182 74 P CA 1.575 64.607 63.100 -0.113 0.000 0.761 74 P CB 0.781 32.414 31.700 -0.111 0.000 0.795 75 G N 2.022 110.696 108.800 -0.210 0.000 2.245 75 G HA2 -0.299 3.661 3.960 0.000 0.000 0.264 75 G HA3 -0.299 3.661 3.960 0.000 0.000 0.264 75 G C 0.111 174.949 174.900 -0.103 0.000 0.985 75 G CA -0.044 44.948 45.100 -0.181 0.000 0.625 75 G HN 0.572 nan 8.290 nan 0.000 0.536 76 E N 2.303 122.467 120.200 -0.060 0.000 2.392 76 E HA 0.338 4.688 4.350 0.000 0.000 0.264 76 E C -1.844 174.763 176.600 0.012 0.000 1.024 76 E CA -1.121 55.270 56.400 -0.014 0.000 0.903 76 E CB 0.597 30.301 29.700 0.007 0.000 0.963 76 E HN 0.280 nan 8.360 nan 0.000 0.432 77 P HA -0.015 nan 4.420 nan 0.000 0.269 77 P C 0.006 177.365 177.300 0.097 0.000 1.209 77 P CA -0.173 63.005 63.100 0.130 0.000 0.776 77 P CB 0.472 32.245 31.700 0.123 0.000 0.876 78 G N 1.867 110.803 108.800 0.226 0.000 2.559 78 G HA2 0.177 4.137 3.960 0.000 0.000 0.235 78 G HA3 0.177 4.137 3.960 0.000 0.000 0.235 78 G C -0.419 174.485 174.900 0.007 0.000 1.266 78 G CA -0.446 44.696 45.100 0.071 0.000 0.847 78 G HN 0.240 nan 8.290 nan 0.000 0.583 79 F N 0.158 120.171 119.950 0.104 0.000 2.572 79 F HA 0.208 4.735 4.527 0.000 0.000 0.370 79 F C 0.611 176.384 175.800 -0.045 0.000 1.103 79 F CA -0.362 57.690 58.000 0.087 0.000 1.286 79 F CB 0.431 39.546 39.000 0.192 0.000 1.105 79 F HN 0.329 nan 8.300 nan 0.000 0.583 80 F N 5.506 125.472 119.950 0.027 0.000 2.445 80 F HA 0.452 4.979 4.527 0.000 0.000 0.359 80 F C -0.002 175.639 175.800 -0.265 0.000 1.101 80 F CA -0.335 57.592 58.000 -0.121 0.000 1.177 80 F CB 0.108 39.056 39.000 -0.086 0.000 1.110 80 F HN 0.328 nan 8.300 nan 0.000 0.522 81 R N 4.662 124.551 120.500 -1.019 0.000 2.698 81 R HA 0.336 4.676 4.340 0.000 0.000 0.275 81 R C -0.628 175.062 176.300 -1.017 0.000 1.001 81 R CA -0.429 55.106 56.100 -0.942 0.000 0.896 81 R CB 1.882 31.756 30.300 -0.709 0.000 1.218 81 R HN 0.900 nan 8.270 nan 0.000 0.462 82 D N -0.222 119.742 120.400 -0.726 0.000 2.722 82 D HA -0.167 4.474 4.640 0.000 0.000 0.251 82 D C -1.106 175.041 176.300 -0.256 0.000 0.680 82 D CA 0.888 54.605 54.000 -0.472 0.000 1.775 82 D CB -0.511 40.017 40.800 -0.454 0.000 1.322 82 D HN 0.555 nan 8.370 nan 0.000 0.686 83 Q N 0.619 120.273 119.800 -0.244 0.000 2.421 83 Q HA 0.492 4.833 4.340 0.000 0.000 0.280 83 Q C -1.665 174.271 176.000 -0.107 0.000 1.085 83 Q CA -0.979 54.747 55.803 -0.128 0.000 0.807 83 Q CB 1.809 30.509 28.738 -0.064 0.000 1.405 83 Q HN 0.130 nan 8.270 nan 0.000 0.419 84 D N 0.494 120.871 120.400 -0.039 0.000 2.703 84 D HA 0.125 4.765 4.640 0.000 0.000 0.225 84 D C 0.689 177.080 176.300 0.151 0.000 1.119 84 D CA 1.677 55.703 54.000 0.043 0.000 0.845 84 D CB 0.681 41.524 40.800 0.071 0.000 1.182 84 D HN 0.857 nan 8.370 nan 0.000 0.493 85 G N 0.854 109.845 108.800 0.319 0.000 3.989 85 G HA2 -0.087 3.873 3.960 0.000 0.000 0.183 85 G HA3 -0.087 3.873 3.960 0.000 0.000 0.183 85 G C -0.989 174.258 174.900 0.577 0.000 0.892 85 G CA -0.631 44.677 45.100 0.347 0.000 0.914 85 G HN 0.343 nan 8.290 nan 0.000 0.347 86 W N 0.865 122.492 121.300 0.545 0.000 2.429 86 W HA 0.806 5.467 4.660 0.000 0.000 0.314 86 W C -1.057 175.676 176.519 0.357 0.000 1.062 86 W CA -1.522 56.069 57.345 0.410 0.000 1.211 86 W CB 1.012 30.468 29.460 -0.007 0.000 1.305 86 W HN 0.053 nan 8.180 nan 0.000 0.476 87 F N 5.458 125.509 119.950 0.169 0.000 2.499 87 F HA 0.285 4.812 4.527 0.000 0.000 0.333 87 F C 0.089 175.627 175.800 -0.436 0.000 1.138 87 F CA -1.005 56.680 58.000 -0.525 0.000 0.945 87 F CB 1.154 39.317 39.000 -1.395 0.000 1.181 87 F HN 0.401 nan 8.300 nan 0.000 0.435 88 D N 2.793 122.605 120.400 -0.980 0.000 2.650 88 D HA 0.335 4.975 4.640 0.000 0.000 0.265 88 D C 1.113 176.829 176.300 -0.973 0.000 1.339 88 D CA 0.274 53.722 54.000 -0.919 0.000 0.816 88 D CB 0.406 40.961 40.800 -0.409 0.000 1.091 88 D HN 0.838 nan 8.370 nan 0.000 0.483 89 G N -0.309 107.435 108.800 -1.759 0.000 2.278 89 G HA2 -0.200 3.761 3.960 0.000 0.000 0.210 89 G HA3 -0.200 3.761 3.960 0.000 0.000 0.210 89 G C -0.017 174.495 174.900 -0.647 0.000 1.000 89 G CA -0.199 44.395 45.100 -0.843 0.000 0.635 89 G HN 0.338 nan 8.290 nan 0.000 0.495 90 E N -1.183 118.523 120.200 -0.823 0.000 2.433 90 E HA 0.594 4.944 4.350 0.000 0.000 0.273 90 E C -1.193 174.990 176.600 -0.695 0.000 0.950 90 E CA -0.906 55.202 56.400 -0.487 0.000 0.796 90 E CB 1.076 30.616 29.700 -0.266 0.000 1.330 90 E HN 0.217 nan 8.360 nan 0.000 0.455 91 W N 0.934 122.027 121.300 -0.345 0.000 2.438 91 W HA 0.355 5.015 4.660 0.000 0.000 0.324 91 W C 0.389 176.589 176.519 -0.532 0.000 1.119 91 W CA -0.102 57.112 57.345 -0.218 0.000 1.221 91 W CB 0.934 30.373 29.460 -0.035 0.000 1.253 91 W HN 0.235 nan 8.180 nan 0.000 0.555 92 H N 1.657 120.983 119.070 0.428 0.000 2.894 92 H HA 0.160 4.716 4.556 0.000 0.000 0.367 92 H C 0.637 176.150 175.328 0.309 0.000 1.144 92 H CA -0.628 55.568 56.048 0.246 0.000 1.180 92 H CB 1.574 31.386 29.762 0.082 0.000 1.758 92 H HN 0.430 nan 8.280 nan 0.000 0.541 93 V N -1.066 119.023 119.914 0.292 0.000 2.667 93 V HA -0.103 4.017 4.120 0.000 0.000 0.252 93 V C 0.664 176.921 176.094 0.271 0.000 1.065 93 V CA 1.778 64.240 62.300 0.270 0.000 1.083 93 V CB -0.042 31.869 31.823 0.146 0.000 0.692 93 V HN 0.623 nan 8.190 nan 0.000 0.468 94 D N 0.400 120.828 120.400 0.047 0.000 2.525 94 D HA 0.215 4.855 4.640 0.000 0.000 0.248 94 D C 0.677 176.325 176.300 -1.086 0.000 1.000 94 D CA 0.813 54.656 54.000 -0.261 0.000 0.923 94 D CB 0.503 41.165 40.800 -0.229 0.000 1.101 94 D HN 0.590 nan 8.370 nan 0.000 0.493 95 R N 0.706 120.594 120.500 -1.020 0.000 6.872 95 R HA -0.052 4.289 4.340 0.000 0.000 0.322 95 R C -2.950 172.830 176.300 -0.867 0.000 0.829 95 R CA -0.340 54.851 56.100 -1.515 0.000 1.704 95 R CB -1.969 26.702 30.300 -2.715 0.000 1.633 95 R HN -0.088 nan 8.270 nan 0.000 0.869 96 P HA 0.000 nan 4.420 nan 0.000 0.216 96 P CA 0.000 62.805 63.100 -0.492 0.000 0.800 96 P CB 0.000 31.413 31.700 -0.478 0.000 0.726