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 2hiq_1_B DATA FIRST_RESID 9 DATA SEQUENCE ATLLQLHFAF NGPFGDAMAE QLKPLAESIN QEPGFLWKVW TESEKNHEAG DATA SEQUENCE GIYLFTDEKS ALAYLEKHTA RLKNLGVEEV VAKVFDVNEP LSQINQ 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.603 177.584 0.031 0.000 1.274 9 A CA 0.000 52.048 52.037 0.018 0.000 0.836 9 A CB 0.000 19.008 19.000 0.013 0.000 0.831 10 T N 2.588 117.165 114.554 0.039 0.000 2.797 10 T HA 0.615 4.965 4.350 0.000 0.000 0.279 10 T C -0.374 174.366 174.700 0.067 0.000 0.991 10 T CA -0.282 61.855 62.100 0.062 0.000 0.979 10 T CB 1.219 70.120 68.868 0.054 0.000 0.943 10 T HN 0.744 nan 8.240 nan 0.000 0.444 11 L N 4.114 125.392 121.223 0.092 0.000 2.309 11 L HA 0.751 5.091 4.340 0.000 0.000 0.282 11 L C -1.310 175.651 176.870 0.151 0.000 1.036 11 L CA -1.024 53.870 54.840 0.090 0.000 0.806 11 L CB 1.084 43.220 42.059 0.128 0.000 1.220 11 L HN 0.477 nan 8.230 nan 0.000 0.429 12 L N 4.912 126.236 121.223 0.168 0.000 2.325 12 L HA 0.448 4.788 4.340 0.000 0.000 0.281 12 L C -0.797 176.221 176.870 0.247 0.000 1.004 12 L CA 0.046 54.995 54.840 0.182 0.000 0.823 12 L CB 1.732 43.903 42.059 0.188 0.000 1.236 12 L HN 0.728 nan 8.230 nan 0.000 0.415 13 Q N 4.380 124.313 119.800 0.222 0.000 2.331 13 Q HA 0.743 5.083 4.340 0.000 0.000 0.267 13 Q C -1.787 174.348 176.000 0.225 0.000 1.006 13 Q CA -0.842 55.111 55.803 0.250 0.000 0.818 13 Q CB 2.316 31.225 28.738 0.286 0.000 1.276 13 Q HN 0.516 nan 8.270 nan 0.000 0.450 14 L N 2.816 124.192 121.223 0.255 0.000 2.409 14 L HA 0.627 4.968 4.340 0.000 0.000 0.262 14 L C -0.942 176.053 176.870 0.208 0.000 0.992 14 L CA -0.346 54.635 54.840 0.234 0.000 0.817 14 L CB 2.268 44.529 42.059 0.336 0.000 1.350 14 L HN 0.992 nan 8.230 nan 0.000 0.411 15 H N 0.263 119.380 119.070 0.079 0.000 3.014 15 H HA 0.873 5.429 4.556 0.000 0.000 0.337 15 H C -1.507 173.797 175.328 -0.040 0.000 1.320 15 H CA -1.284 54.649 56.048 -0.193 0.000 1.128 15 H CB 1.484 31.184 29.762 -0.104 0.000 1.862 15 H HN 0.356 nan 8.280 nan 0.000 0.536 16 F N -1.664 118.418 119.950 0.220 0.000 2.842 16 F HA 0.764 5.291 4.527 0.000 0.000 0.319 16 F C -1.028 174.933 175.800 0.269 0.000 1.159 16 F CA -1.213 56.878 58.000 0.151 0.000 0.902 16 F CB 0.504 39.544 39.000 0.066 0.000 1.311 16 F HN 0.899 nan 8.300 nan 0.000 0.453 17 A N 1.277 124.394 122.820 0.495 0.000 2.498 17 A HA 0.565 4.885 4.320 0.000 0.000 0.239 17 A C -1.350 176.619 177.584 0.642 0.000 1.068 17 A CA 0.298 52.597 52.037 0.437 0.000 0.766 17 A CB -0.073 19.103 19.000 0.294 0.000 1.003 17 A HN 0.936 nan 8.150 nan 0.000 0.497 18 F N 0.770 120.943 119.950 0.373 0.000 2.615 18 F HA 0.356 4.883 4.527 0.000 0.000 0.312 18 F C 0.227 176.258 175.800 0.385 0.000 1.119 18 F CA -0.923 57.292 58.000 0.358 0.000 0.979 18 F CB 1.820 41.036 39.000 0.359 0.000 1.266 18 F HN 0.702 nan 8.300 nan 0.000 0.444 19 N N 2.270 120.767 118.700 -0.339 0.000 2.203 19 N HA 0.463 5.203 4.740 0.000 0.000 0.207 19 N C -0.038 175.324 175.510 -0.246 0.000 1.130 19 N CA 0.183 53.173 53.050 -0.100 0.000 0.861 19 N CB 0.814 39.218 38.487 -0.139 0.000 1.005 19 N HN 0.860 nan 8.380 nan 0.000 0.507 20 G N 1.303 109.462 108.800 -1.068 0.000 2.392 20 G HA2 -0.099 3.861 3.960 0.000 0.000 0.677 20 G HA3 -0.099 3.861 3.960 0.000 0.000 0.677 20 G C -3.151 171.335 174.900 -0.690 0.000 1.334 20 G CA -1.188 43.349 45.100 -0.938 0.000 0.961 20 G HN -0.157 nan 8.290 nan 0.000 0.616 21 P HA 0.700 nan 4.420 nan 0.000 0.274 21 P C -0.519 176.605 177.300 -0.293 0.000 1.256 21 P CA -0.230 62.781 63.100 -0.148 0.000 0.795 21 P CB 0.332 32.032 31.700 0.001 0.000 1.038 22 F N -1.445 118.607 119.950 0.169 0.000 2.640 22 F HA 0.567 5.094 4.527 0.000 0.000 0.324 22 F C 1.452 177.305 175.800 0.088 0.000 1.077 22 F CA 0.157 58.252 58.000 0.158 0.000 0.965 22 F CB 1.012 40.090 39.000 0.130 0.000 1.351 22 F HN 0.609 nan 8.300 nan 0.000 0.487 23 G N 1.186 110.159 108.800 0.289 0.000 2.634 23 G HA2 -0.335 3.625 3.960 0.000 0.000 0.309 23 G HA3 -0.335 3.625 3.960 0.000 0.000 0.309 23 G C 0.672 175.618 174.900 0.076 0.000 1.265 23 G CA 0.741 45.928 45.100 0.145 0.000 0.998 23 G HN 0.645 nan 8.290 nan 0.000 0.551 24 D N 0.837 121.268 120.400 0.052 0.000 2.178 24 D HA 0.052 4.693 4.640 0.000 0.000 0.202 24 D C 2.789 179.100 176.300 0.018 0.000 0.974 24 D CA 1.771 55.782 54.000 0.019 0.000 0.841 24 D CB -0.606 40.203 40.800 0.015 0.000 0.953 24 D HN 0.690 nan 8.370 nan 0.000 0.478 25 A N 1.266 124.114 122.820 0.046 0.000 1.902 25 A HA -0.173 4.148 4.320 0.000 0.000 0.217 25 A C 2.187 179.787 177.584 0.027 0.000 1.181 25 A CA 1.455 53.517 52.037 0.041 0.000 0.623 25 A CB -0.577 18.462 19.000 0.065 0.000 0.818 25 A HN 0.218 nan 8.150 nan 0.000 0.443 26 M N -0.469 119.155 119.600 0.039 0.000 2.132 26 M HA -0.062 4.419 4.480 0.000 0.000 0.263 26 M C 2.261 178.521 176.300 -0.067 0.000 1.065 26 M CA 1.611 56.921 55.300 0.017 0.000 1.122 26 M CB -0.257 32.376 32.600 0.055 0.000 1.365 26 M HN 0.394 nan 8.290 nan 0.000 0.411 27 A N 0.242 123.010 122.820 -0.086 0.000 1.908 27 A HA -0.248 4.072 4.320 0.000 0.000 0.218 27 A C 1.988 179.499 177.584 -0.122 0.000 1.181 27 A CA 2.128 54.071 52.037 -0.157 0.000 0.627 27 A CB -0.937 17.994 19.000 -0.116 0.000 0.818 27 A HN 0.738 nan 8.150 nan 0.000 0.445 28 E N -1.098 119.064 120.200 -0.063 0.000 2.047 28 E HA -0.213 4.137 4.350 0.000 0.000 0.191 28 E C 2.230 178.809 176.600 -0.036 0.000 0.987 28 E CA 1.061 57.435 56.400 -0.042 0.000 0.799 28 E CB -0.122 29.567 29.700 -0.018 0.000 0.752 28 E HN 0.521 nan 8.360 nan 0.000 0.449 29 Q N 0.023 119.809 119.800 -0.023 0.000 2.020 29 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 29 Q C 1.946 177.944 176.000 -0.003 0.000 0.982 29 Q CA 0.935 56.738 55.803 0.000 0.000 0.838 29 Q CB -0.092 28.662 28.738 0.028 0.000 0.899 29 Q HN 0.317 nan 8.270 nan 0.000 0.423 30 L N 0.964 122.163 121.223 -0.039 0.000 2.591 30 L HA 0.051 4.391 4.340 0.000 0.000 0.228 30 L C 1.966 178.770 176.870 -0.110 0.000 1.133 30 L CA 0.580 55.395 54.840 -0.042 0.000 0.880 30 L CB -0.978 41.043 42.059 -0.064 0.000 1.033 30 L HN 0.238 nan 8.230 nan 0.000 0.450 31 K N 1.381 121.708 120.400 -0.121 0.000 2.089 31 K HA -0.188 4.132 4.320 0.000 0.000 0.210 31 K C -0.557 176.023 176.600 -0.034 0.000 1.048 31 K CA 1.663 57.884 56.287 -0.111 0.000 0.926 31 K CB -0.453 31.999 32.500 -0.079 0.000 0.714 31 K HN 0.186 nan 8.250 nan 0.000 0.448 32 P HA -0.151 nan 4.420 nan 0.000 0.217 32 P C 1.216 178.557 177.300 0.068 0.000 1.150 32 P CA 0.812 63.931 63.100 0.031 0.000 0.832 32 P CB 0.040 31.760 31.700 0.033 0.000 0.787 33 L N -0.235 121.052 121.223 0.106 0.000 2.056 33 L HA -0.029 4.311 4.340 0.000 0.000 0.207 33 L C 2.189 179.209 176.870 0.251 0.000 1.078 33 L CA 1.874 56.834 54.840 0.199 0.000 0.749 33 L CB -1.554 40.688 42.059 0.305 0.000 0.901 33 L HN -0.128 nan 8.230 nan 0.000 0.433 34 A N -0.712 122.249 122.820 0.235 0.000 1.933 34 A HA -0.208 4.112 4.320 0.000 0.000 0.218 34 A C 2.114 179.780 177.584 0.137 0.000 1.175 34 A CA 1.743 53.956 52.037 0.292 0.000 0.628 34 A CB -0.562 18.480 19.000 0.069 0.000 0.814 34 A HN 0.630 nan 8.150 nan 0.000 0.444 35 E N 0.312 120.559 120.200 0.078 0.000 2.106 35 E HA -0.142 4.208 4.350 0.000 0.000 0.192 35 E C 2.310 178.933 176.600 0.037 0.000 0.984 35 E CA 1.388 57.818 56.400 0.050 0.000 0.806 35 E CB -0.227 29.495 29.700 0.037 0.000 0.750 35 E HN 0.795 nan 8.360 nan 0.000 0.458 36 S N 0.974 116.704 115.700 0.049 0.000 2.406 36 S HA -0.074 4.397 4.470 0.000 0.000 0.228 36 S C 2.076 176.670 174.600 -0.010 0.000 1.020 36 S CA 0.434 58.657 58.200 0.037 0.000 0.965 36 S CB -0.409 62.829 63.200 0.063 0.000 0.798 36 S HN 0.161 nan 8.310 nan 0.000 0.488 37 I N 2.727 123.264 120.570 -0.055 0.000 2.286 37 I HA -0.193 3.977 4.170 0.000 0.000 0.248 37 I C 2.277 178.042 176.117 -0.587 0.000 1.115 37 I CA 1.331 62.450 61.300 -0.303 0.000 1.392 37 I CB -0.728 37.048 38.000 -0.374 0.000 1.065 37 I HN 0.416 nan 8.210 nan 0.000 0.418 38 N N 0.328 118.848 118.700 -0.300 0.000 2.348 38 N HA -0.191 4.549 4.740 0.000 0.000 0.185 38 N C 1.445 176.966 175.510 0.018 0.000 1.019 38 N CA 0.639 53.642 53.050 -0.078 0.000 0.880 38 N CB 0.087 38.618 38.487 0.073 0.000 0.965 38 N HN 0.382 nan 8.380 nan 0.000 0.437 39 Q N 0.507 120.297 119.800 -0.017 0.000 2.392 39 Q HA 0.102 4.442 4.340 0.000 0.000 0.203 39 Q C -0.103 175.934 176.000 0.061 0.000 0.917 39 Q CA 0.507 56.334 55.803 0.040 0.000 0.939 39 Q CB 0.216 28.976 28.738 0.037 0.000 1.063 39 Q HN 0.324 nan 8.270 nan 0.000 0.516 40 E N 2.293 122.513 120.200 0.033 0.000 2.413 40 E HA 0.111 4.461 4.350 0.000 0.000 0.263 40 E C -2.174 174.555 176.600 0.215 0.000 1.015 40 E CA -1.839 54.640 56.400 0.131 0.000 0.916 40 E CB -0.022 29.765 29.700 0.145 0.000 0.947 40 E HN 0.020 nan 8.360 nan 0.000 0.440 41 P HA 0.052 nan 4.420 nan 0.000 0.267 41 P C 0.632 178.099 177.300 0.278 0.000 1.205 41 P CA 0.694 63.903 63.100 0.182 0.000 0.765 41 P CB 0.515 32.284 31.700 0.114 0.000 0.828 42 G N 2.354 111.295 108.800 0.234 0.000 2.168 42 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 42 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 42 G C 0.065 175.149 174.900 0.307 0.000 0.977 42 G CA -0.351 44.909 45.100 0.266 0.000 0.659 42 G HN 0.530 nan 8.290 nan 0.000 0.533 43 F N 0.842 120.824 119.950 0.054 0.000 2.484 43 F HA 0.603 5.130 4.527 0.000 0.000 0.360 43 F C 1.267 176.888 175.800 -0.298 0.000 1.101 43 F CA -0.233 57.540 58.000 -0.377 0.000 1.251 43 F CB 0.485 39.322 39.000 -0.271 0.000 1.132 43 F HN -0.060 nan 8.300 nan 0.000 0.570 44 L N 5.096 125.518 121.223 -1.335 0.000 2.519 44 L HA 0.239 4.579 4.340 0.000 0.000 0.194 44 L C -0.415 175.870 176.870 -0.975 0.000 1.072 44 L CA -0.083 54.237 54.840 -0.867 0.000 0.845 44 L CB 0.199 41.895 42.059 -0.605 0.000 1.138 44 L HN 0.716 nan 8.230 nan 0.000 0.487 45 W N -0.667 119.782 121.300 -1.419 0.000 3.057 45 W HA 0.525 5.186 4.660 0.000 0.000 0.328 45 W C -1.740 174.429 176.519 -0.582 0.000 1.232 45 W CA -0.818 56.014 57.345 -0.855 0.000 1.187 45 W CB 1.566 30.804 29.460 -0.369 0.000 1.417 45 W HN -0.257 nan 8.180 nan 0.000 0.569 46 K N 1.288 121.870 120.400 0.303 0.000 2.525 46 K HA 0.563 4.883 4.320 0.000 0.000 0.254 46 K C -2.192 174.514 176.600 0.177 0.000 0.934 46 K CA -0.611 55.696 56.287 0.033 0.000 0.802 46 K CB 2.907 35.214 32.500 -0.323 0.000 1.295 46 K HN 0.381 nan 8.250 nan 0.000 0.433 47 V N 3.866 123.830 119.914 0.084 0.000 2.384 47 V HA 0.383 4.504 4.120 0.000 0.000 0.287 47 V C -1.021 175.086 176.094 0.021 0.000 1.020 47 V CA -0.710 61.671 62.300 0.136 0.000 0.850 47 V CB 0.786 32.697 31.823 0.147 0.000 0.987 47 V HN 0.677 nan 8.190 nan 0.000 0.436 48 W N 3.450 124.735 121.300 -0.025 0.000 2.287 48 W HA 0.559 5.219 4.660 0.001 0.000 0.313 48 W C 0.801 177.317 176.519 -0.004 0.000 1.267 48 W CA -0.293 57.037 57.345 -0.025 0.000 1.201 48 W CB 1.073 30.527 29.460 -0.010 0.000 1.196 48 W HN 0.628 nan 8.180 nan 0.000 0.536 49 T N 0.284 114.934 114.554 0.159 0.000 2.912 49 T HA 0.835 5.185 4.350 0.000 0.000 0.288 49 T C -0.700 174.069 174.700 0.116 0.000 1.030 49 T CA -1.017 61.146 62.100 0.106 0.000 1.020 49 T CB 2.313 71.204 68.868 0.040 0.000 1.056 49 T HN 0.543 nan 8.240 nan 0.000 0.480 50 E N -0.180 120.098 120.200 0.130 0.000 2.375 50 E HA 0.560 4.910 4.350 0.000 0.000 0.280 50 E C -1.529 175.152 176.600 0.136 0.000 0.972 50 E CA -1.127 55.402 56.400 0.216 0.000 0.782 50 E CB 1.589 31.513 29.700 0.374 0.000 1.229 50 E HN 0.532 nan 8.360 nan 0.000 0.439 51 S N 1.163 116.937 115.700 0.122 0.000 2.620 51 S HA 0.116 4.586 4.470 0.000 0.000 0.244 51 S C 0.249 174.643 174.600 -0.342 0.000 1.192 51 S CA -0.420 57.733 58.200 -0.079 0.000 1.148 51 S CB 1.109 64.277 63.200 -0.052 0.000 1.106 51 S HN 0.735 nan 8.310 nan 0.000 0.474 52 E N 4.131 123.893 120.200 -0.730 0.000 2.072 52 E HA -0.171 4.179 4.350 0.000 0.000 0.191 52 E C 1.804 177.912 176.600 -0.819 0.000 0.985 52 E CA 1.591 57.215 56.400 -1.293 0.000 0.801 52 E CB -0.036 28.989 29.700 -1.124 0.000 0.750 52 E HN 0.804 nan 8.360 nan 0.000 0.452 53 K N -0.357 119.747 120.400 -0.494 0.000 2.147 53 K HA -0.088 4.232 4.320 0.000 0.000 0.205 53 K C 1.201 177.598 176.600 -0.339 0.000 1.049 53 K CA 1.362 57.425 56.287 -0.373 0.000 0.936 53 K CB -0.040 32.337 32.500 -0.205 0.000 0.722 53 K HN 0.038 nan 8.250 nan 0.000 0.446 54 N N 0.472 119.018 118.700 -0.256 0.000 2.236 54 N HA -0.011 4.729 4.740 0.000 0.000 0.196 54 N C -0.735 174.803 175.510 0.047 0.000 1.114 54 N CA 0.127 53.129 53.050 -0.081 0.000 0.859 54 N CB 0.071 38.540 38.487 -0.031 0.000 0.982 54 N HN 0.243 nan 8.380 nan 0.000 0.493 55 H N 0.387 119.479 119.070 0.038 0.000 2.672 55 H HA -0.145 4.411 4.556 0.000 0.000 0.325 55 H C -0.522 174.997 175.328 0.318 0.000 1.158 55 H CA 0.901 57.072 56.048 0.205 0.000 1.134 55 H CB -1.562 28.301 29.762 0.168 0.000 1.553 55 H HN 0.469 nan 8.280 nan 0.000 0.419 56 E N -0.786 119.655 120.200 0.402 0.000 2.429 56 E HA 0.884 5.234 4.350 0.000 0.000 0.276 56 E C -0.653 176.126 176.600 0.297 0.000 0.953 56 E CA -0.581 56.015 56.400 0.326 0.000 0.787 56 E CB 2.700 32.496 29.700 0.159 0.000 1.307 56 E HN 0.366 nan 8.360 nan 0.000 0.458 57 A N 0.216 123.000 122.820 -0.060 0.000 2.599 57 A HA 0.942 5.262 4.320 0.000 0.000 0.290 57 A C -0.656 176.417 177.584 -0.852 0.000 1.101 57 A CA 0.043 51.908 52.037 -0.286 0.000 0.674 57 A CB 1.841 20.623 19.000 -0.364 0.000 1.277 57 A HN 0.769 nan 8.150 nan 0.000 0.419 58 G N -1.513 106.984 108.800 -0.504 0.000 2.392 58 G HA2 0.783 4.743 3.960 0.000 0.000 0.260 58 G HA3 0.783 4.743 3.960 0.000 0.000 0.260 58 G C -0.270 174.565 174.900 -0.109 0.000 1.226 58 G CA 0.433 45.302 45.100 -0.384 0.000 0.913 58 G HN 2.365 nan 8.290 nan 0.000 0.483 59 G N -1.158 107.632 108.800 -0.015 0.000 2.579 59 G HA2 0.577 4.537 3.960 0.000 0.000 0.292 59 G HA3 0.577 4.537 3.960 0.000 0.000 0.292 59 G C -1.819 173.069 174.900 -0.021 0.000 1.484 59 G CA -0.564 44.440 45.100 -0.161 0.000 0.813 59 G HN 0.734 nan 8.290 nan 0.000 0.515 60 I N 0.918 121.422 120.570 -0.110 0.000 2.378 60 I HA 0.460 4.630 4.170 0.000 0.000 0.291 60 I C -0.907 175.121 176.117 -0.149 0.000 0.992 60 I CA -1.082 60.247 61.300 0.049 0.000 1.154 60 I CB 0.943 39.044 38.000 0.169 0.000 1.315 60 I HN 0.462 nan 8.210 nan 0.000 0.448 61 Y N 5.307 125.503 120.300 -0.173 0.000 2.509 61 Y HA 0.568 5.118 4.550 0.000 0.000 0.341 61 Y C -0.210 175.247 175.900 -0.738 0.000 1.038 61 Y CA -1.051 56.782 58.100 -0.445 0.000 1.089 61 Y CB 2.483 40.823 38.460 -0.200 0.000 1.241 61 Y HN 0.286 nan 8.280 nan 0.000 0.468 62 L N 3.508 124.048 121.223 -1.138 0.000 2.376 62 L HA 0.525 4.865 4.340 0.000 0.000 0.275 62 L C -1.734 174.558 176.870 -0.963 0.000 0.987 62 L CA -0.619 53.561 54.840 -1.100 0.000 0.828 62 L CB 0.918 41.834 42.059 -1.904 0.000 1.249 62 L HN 0.612 nan 8.230 nan 0.000 0.409 63 F N 1.451 121.190 119.950 -0.350 0.000 2.579 63 F HA 0.392 4.919 4.527 0.000 0.000 0.324 63 F C 1.666 177.373 175.800 -0.155 0.000 1.058 63 F CA -0.408 57.458 58.000 -0.222 0.000 0.944 63 F CB 1.984 40.907 39.000 -0.129 0.000 1.245 63 F HN 0.420 nan 8.300 nan 0.000 0.477 64 T N -0.049 114.562 114.554 0.096 0.000 2.833 64 T HA -0.065 4.285 4.350 0.000 0.000 0.269 64 T C -0.401 174.331 174.700 0.054 0.000 1.054 64 T CA 1.626 63.754 62.100 0.045 0.000 1.135 64 T CB -0.567 68.329 68.868 0.047 0.000 0.869 64 T HN 0.702 nan 8.240 nan 0.000 0.466 65 D N -1.248 119.198 120.400 0.076 0.000 2.615 65 D HA 0.284 4.924 4.640 0.000 0.000 0.267 65 D C 0.494 176.797 176.300 0.006 0.000 1.236 65 D CA -0.832 53.188 54.000 0.034 0.000 0.839 65 D CB 0.755 41.565 40.800 0.018 0.000 1.380 65 D HN -0.056 nan 8.370 nan 0.000 0.433 66 E N 0.041 120.231 120.200 -0.017 0.000 2.077 66 E HA -0.252 4.098 4.350 0.000 0.000 0.193 66 E C 1.654 178.193 176.600 -0.101 0.000 0.989 66 E CA 1.536 57.903 56.400 -0.054 0.000 0.800 66 E CB 0.064 29.741 29.700 -0.039 0.000 0.746 66 E HN 0.528 nan 8.360 nan 0.000 0.452 67 K N -0.095 120.259 120.400 -0.078 0.000 2.097 67 K HA -0.069 4.251 4.320 0.000 0.000 0.206 67 K C 2.180 178.695 176.600 -0.142 0.000 1.049 67 K CA 1.760 57.992 56.287 -0.092 0.000 0.933 67 K CB -0.156 32.310 32.500 -0.057 0.000 0.717 67 K HN -0.108 nan 8.250 nan 0.000 0.442 68 S N 1.029 116.642 115.700 -0.145 0.000 2.368 68 S HA -0.052 4.418 4.470 0.000 0.000 0.224 68 S C 2.204 176.425 174.600 -0.632 0.000 1.029 68 S CA 1.018 59.087 58.200 -0.218 0.000 0.988 68 S CB -0.316 62.864 63.200 -0.034 0.000 0.838 68 S HN 0.564 nan 8.310 nan 0.000 0.462 69 A N 1.363 123.762 122.820 -0.703 0.000 1.898 69 A HA 0.035 4.355 4.320 0.000 0.000 0.216 69 A C 2.078 179.340 177.584 -0.537 0.000 1.181 69 A CA 1.069 52.511 52.037 -0.992 0.000 0.620 69 A CB -0.647 18.131 19.000 -0.370 0.000 0.819 69 A HN 0.452 nan 8.150 nan 0.000 0.442 70 L N -0.927 120.108 121.223 -0.314 0.000 2.156 70 L HA -0.120 4.220 4.340 0.000 0.000 0.208 70 L C 3.061 179.813 176.870 -0.196 0.000 1.095 70 L CA 0.820 55.536 54.840 -0.207 0.000 0.770 70 L CB -0.539 41.433 42.059 -0.145 0.000 0.914 70 L HN 0.433 nan 8.230 nan 0.000 0.439 71 A N -0.334 122.363 122.820 -0.204 0.000 1.877 71 A HA -0.293 4.027 4.320 0.000 0.000 0.216 71 A C 2.210 179.699 177.584 -0.158 0.000 1.186 71 A CA 1.635 53.581 52.037 -0.151 0.000 0.620 71 A CB -0.921 18.009 19.000 -0.116 0.000 0.822 71 A HN 0.464 nan 8.150 nan 0.000 0.443 72 Y N -0.133 119.965 120.300 -0.337 0.000 2.181 72 Y HA -0.143 4.407 4.550 0.000 0.000 0.288 72 Y C 2.014 177.778 175.900 -0.227 0.000 1.146 72 Y CA 1.712 59.641 58.100 -0.284 0.000 1.164 72 Y CB -0.236 37.988 38.460 -0.393 0.000 0.982 72 Y HN 0.250 nan 8.280 nan 0.000 0.515 73 L N 1.004 122.104 121.223 -0.206 0.000 2.042 73 L HA -0.208 4.132 4.340 0.000 0.000 0.210 73 L C 2.340 179.087 176.870 -0.206 0.000 1.076 73 L CA 2.456 57.188 54.840 -0.180 0.000 0.749 73 L CB -1.043 40.940 42.059 -0.128 0.000 0.893 73 L HN 0.461 nan 8.230 nan 0.000 0.432 74 E N -0.499 119.587 120.200 -0.191 0.000 2.051 74 E HA -0.303 4.047 4.350 0.000 0.000 0.192 74 E C 2.294 178.780 176.600 -0.190 0.000 0.991 74 E CA 1.491 57.793 56.400 -0.163 0.000 0.799 74 E CB -0.194 29.427 29.700 -0.131 0.000 0.748 74 E HN 0.552 nan 8.360 nan 0.000 0.449 75 K N -0.536 119.724 120.400 -0.233 0.000 2.026 75 K HA -0.254 4.066 4.320 0.000 0.000 0.208 75 K C 2.294 178.732 176.600 -0.269 0.000 1.048 75 K CA 1.812 57.959 56.287 -0.233 0.000 0.929 75 K CB -0.299 32.060 32.500 -0.235 0.000 0.713 75 K HN 0.173 nan 8.250 nan 0.000 0.439 76 H N 0.502 119.224 119.070 -0.580 0.000 2.326 76 H HA -0.067 4.489 4.556 0.000 0.000 0.301 76 H C 1.955 177.096 175.328 -0.312 0.000 1.081 76 H CA 2.536 58.266 56.048 -0.531 0.000 1.334 76 H CB -0.499 28.767 29.762 -0.826 0.000 1.385 76 H HN 0.449 nan 8.280 nan 0.000 0.504 77 T N -2.095 112.281 114.554 -0.296 0.000 2.803 77 T HA -0.120 4.230 4.350 0.000 0.000 0.269 77 T C 2.215 176.754 174.700 -0.268 0.000 1.052 77 T CA 1.286 63.209 62.100 -0.294 0.000 1.136 77 T CB -0.737 68.021 68.868 -0.183 0.000 0.864 77 T HN 0.389 nan 8.240 nan 0.000 0.467 78 A N 2.153 124.842 122.820 -0.217 0.000 1.872 78 A HA 0.043 4.363 4.320 0.000 0.000 0.214 78 A C 2.614 180.093 177.584 -0.175 0.000 1.187 78 A CA 1.104 53.040 52.037 -0.169 0.000 0.614 78 A CB -0.566 18.354 19.000 -0.133 0.000 0.826 78 A HN 0.522 nan 8.150 nan 0.000 0.442 79 R N -0.382 120.002 120.500 -0.194 0.000 2.096 79 R HA -0.034 4.306 4.340 0.000 0.000 0.235 79 R C 1.911 178.092 176.300 -0.199 0.000 1.127 79 R CA 1.301 57.305 56.100 -0.159 0.000 0.968 79 R CB -0.577 29.653 30.300 -0.116 0.000 0.861 79 R HN 0.483 nan 8.270 nan 0.000 0.440 80 L N 0.995 122.012 121.223 -0.344 0.000 2.265 80 L HA -0.185 4.155 4.340 0.000 0.000 0.215 80 L C 2.116 178.838 176.870 -0.247 0.000 1.117 80 L CA 1.302 55.910 54.840 -0.388 0.000 0.782 80 L CB -0.319 41.344 42.059 -0.659 0.000 0.914 80 L HN 0.174 nan 8.230 nan 0.000 0.441 81 K N 0.076 120.358 120.400 -0.196 0.000 2.209 81 K HA -0.164 4.156 4.320 0.000 0.000 0.204 81 K C 1.645 178.193 176.600 -0.086 0.000 1.048 81 K CA 1.390 57.600 56.287 -0.129 0.000 0.940 81 K CB -0.271 32.164 32.500 -0.109 0.000 0.729 81 K HN 0.489 nan 8.250 nan 0.000 0.451 82 N N 0.662 119.315 118.700 -0.079 0.000 2.244 82 N HA -0.091 4.649 4.740 0.000 0.000 0.183 82 N C 1.281 176.778 175.510 -0.021 0.000 1.016 82 N CA 0.543 53.568 53.050 -0.043 0.000 0.866 82 N CB 0.031 38.498 38.487 -0.033 0.000 0.980 82 N HN 0.064 nan 8.380 nan 0.000 0.430 83 L N -0.155 121.058 121.223 -0.016 0.000 2.599 83 L HA 0.132 4.472 4.340 0.000 0.000 0.230 83 L C 1.193 178.080 176.870 0.028 0.000 1.141 83 L CA 0.040 54.908 54.840 0.046 0.000 0.877 83 L CB -0.074 42.072 42.059 0.145 0.000 1.009 83 L HN 0.284 nan 8.230 nan 0.000 0.447 84 G N -0.374 108.417 108.800 -0.016 0.000 2.176 84 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 84 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 84 G C 0.273 175.165 174.900 -0.015 0.000 0.979 84 G CA 0.022 45.112 45.100 -0.017 0.000 0.641 84 G HN 0.096 nan 8.290 nan 0.000 0.530 85 V N 2.112 121.993 119.914 -0.054 0.000 2.364 85 V HA 0.199 4.319 4.120 0.000 0.000 0.252 85 V C 1.584 177.610 176.094 -0.113 0.000 1.075 85 V CA 0.235 62.472 62.300 -0.104 0.000 1.033 85 V CB 0.961 32.555 31.823 -0.382 0.000 1.116 85 V HN 0.354 nan 8.190 nan 0.000 0.488 86 E N 3.177 123.348 120.200 -0.047 0.000 2.047 86 E HA -0.074 4.276 4.350 0.000 0.000 0.191 86 E C 0.875 177.444 176.600 -0.052 0.000 0.987 86 E CA 0.931 57.304 56.400 -0.045 0.000 0.799 86 E CB 0.333 30.024 29.700 -0.015 0.000 0.752 86 E HN 0.891 nan 8.360 nan 0.000 0.449 87 E N 0.289 120.473 120.200 -0.026 0.000 2.312 87 E HA 0.509 4.859 4.350 0.000 0.000 0.267 87 E C -0.685 175.914 176.600 -0.003 0.000 0.894 87 E CA -0.932 55.455 56.400 -0.021 0.000 0.773 87 E CB 2.316 32.019 29.700 0.004 0.000 1.241 87 E HN -0.222 nan 8.360 nan 0.000 0.432 88 V N 1.165 121.068 119.914 -0.018 0.000 2.709 88 V HA 0.268 4.388 4.120 0.000 0.000 0.308 88 V C -0.518 175.558 176.094 -0.030 0.000 1.062 88 V CA -0.984 61.331 62.300 0.025 0.000 0.901 88 V CB 2.134 33.954 31.823 -0.005 0.000 1.003 88 V HN 0.595 nan 8.190 nan 0.000 0.425 89 V N 4.174 124.013 119.914 -0.125 0.000 2.334 89 V HA 0.752 4.872 4.120 0.000 0.000 0.267 89 V C 0.439 176.457 176.094 -0.126 0.000 1.040 89 V CA -0.124 62.050 62.300 -0.211 0.000 0.866 89 V CB 0.950 32.456 31.823 -0.528 0.000 1.019 89 V HN 0.993 nan 8.190 nan 0.000 0.468 90 A N 6.039 128.831 122.820 -0.048 0.000 2.374 90 A HA 0.970 5.290 4.320 0.000 0.000 0.317 90 A C -0.554 176.999 177.584 -0.050 0.000 1.094 90 A CA -0.796 51.233 52.037 -0.014 0.000 0.765 90 A CB 1.787 20.779 19.000 -0.014 0.000 1.268 90 A HN 0.532 nan 8.150 nan 0.000 0.438 91 K N 0.880 121.240 120.400 -0.067 0.000 2.501 91 K HA 0.548 4.868 4.320 0.000 0.000 0.252 91 K C -1.712 174.693 176.600 -0.325 0.000 0.934 91 K CA -0.472 55.658 56.287 -0.262 0.000 0.797 91 K CB 2.218 34.570 32.500 -0.246 0.000 1.270 91 K HN 0.434 nan 8.250 nan 0.000 0.431 92 V N 4.195 123.824 119.914 -0.475 0.000 2.448 92 V HA 0.566 4.686 4.120 0.000 0.000 0.295 92 V C -0.891 174.935 176.094 -0.447 0.000 1.025 92 V CA -0.651 61.467 62.300 -0.302 0.000 0.859 92 V CB 0.811 32.528 31.823 -0.178 0.000 0.988 92 V HN 0.544 nan 8.190 nan 0.000 0.431 93 F N 1.291 121.257 119.950 0.028 0.000 2.603 93 F HA 0.535 5.062 4.527 0.000 0.000 0.317 93 F C 0.291 176.104 175.800 0.021 0.000 1.066 93 F CA -0.982 57.034 58.000 0.026 0.000 0.941 93 F CB 1.586 40.607 39.000 0.035 0.000 1.291 93 F HN 0.373 nan 8.300 nan 0.000 0.472 94 D N 0.723 121.272 120.400 0.249 0.000 2.312 94 D HA 0.464 5.104 4.640 0.000 0.000 0.248 94 D C -0.818 175.554 176.300 0.121 0.000 1.086 94 D CA -0.024 54.057 54.000 0.135 0.000 0.948 94 D CB 2.304 43.162 40.800 0.097 0.000 1.162 94 D HN 0.082 nan 8.370 nan 0.000 0.446 95 V N 1.888 121.850 119.914 0.080 0.000 2.483 95 V HA 0.162 4.282 4.120 0.000 0.000 0.295 95 V C 0.172 176.291 176.094 0.042 0.000 1.035 95 V CA -0.821 61.516 62.300 0.061 0.000 0.896 95 V CB 1.566 33.429 31.823 0.067 0.000 0.986 95 V HN 0.425 nan 8.190 nan 0.000 0.447 96 N N 3.427 122.144 118.700 0.027 0.000 2.439 96 N HA 0.144 4.885 4.740 0.000 0.000 0.243 96 N C 1.085 176.608 175.510 0.022 0.000 1.088 96 N CA -0.313 52.748 53.050 0.019 0.000 0.940 96 N CB 0.789 39.280 38.487 0.006 0.000 1.180 96 N HN 0.592 nan 8.380 nan 0.000 0.505 97 E N 3.505 123.719 120.200 0.024 0.000 2.051 97 E HA -0.122 4.228 4.350 0.000 0.000 0.192 97 E C -0.838 175.772 176.600 0.016 0.000 0.991 97 E CA 1.334 57.749 56.400 0.024 0.000 0.799 97 E CB -1.382 28.333 29.700 0.024 0.000 0.748 97 E HN 0.623 nan 8.360 nan 0.000 0.449 98 P HA -0.147 nan 4.420 nan 0.000 0.213 98 P C 1.799 179.101 177.300 0.003 0.000 1.170 98 P CA 1.164 64.268 63.100 0.006 0.000 0.902 98 P CB -0.151 31.552 31.700 0.005 0.000 0.789 99 L N -1.234 119.991 121.223 0.002 0.000 2.083 99 L HA -0.150 4.190 4.340 0.000 0.000 0.209 99 L C 2.406 179.275 176.870 -0.002 0.000 1.083 99 L CA 1.492 56.331 54.840 -0.002 0.000 0.752 99 L CB -1.056 41.000 42.059 -0.006 0.000 0.899 99 L HN -0.010 nan 8.230 nan 0.000 0.433 100 S N -0.627 115.076 115.700 0.005 0.000 2.382 100 S HA -0.217 4.254 4.470 0.000 0.000 0.228 100 S C 1.954 176.555 174.600 0.002 0.000 1.027 100 S CA 1.173 59.378 58.200 0.009 0.000 0.991 100 S CB -0.178 63.039 63.200 0.029 0.000 0.823 100 S HN 0.452 nan 8.310 nan 0.000 0.469 101 Q N 0.350 120.152 119.800 0.003 0.000 2.124 101 Q HA 0.000 4.340 4.340 0.000 0.000 0.202 101 Q C 2.088 178.083 176.000 -0.009 0.000 0.977 101 Q CA 1.056 56.857 55.803 -0.003 0.000 0.850 101 Q CB -0.312 28.425 28.738 -0.000 0.000 0.901 101 Q HN 0.529 nan 8.270 nan 0.000 0.429 102 I N 1.133 121.698 120.570 -0.008 0.000 2.286 102 I HA -0.234 3.936 4.170 0.000 0.000 0.248 102 I C 0.831 176.939 176.117 -0.015 0.000 1.115 102 I CA 0.763 62.056 61.300 -0.010 0.000 1.392 102 I CB -0.123 37.872 38.000 -0.009 0.000 1.065 102 I HN 0.154 nan 8.210 nan 0.000 0.418 103 N N 2.077 120.768 118.700 -0.016 0.000 2.575 103 N HA 0.190 4.930 4.740 0.000 0.000 0.275 103 N C -0.376 175.117 175.510 -0.029 0.000 1.202 103 N CA 0.232 53.269 53.050 -0.021 0.000 0.945 103 N CB 0.526 39.002 38.487 -0.019 0.000 1.247 103 N HN 0.519 nan 8.380 nan 0.000 0.510 104 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 104 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 104 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 104 Q CB 0.000 28.708 28.738 -0.051 0.000 1.108 104 Q HN 0.000 nan 8.270 nan 0.000 0.481