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 1lt6_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 P HA 0.262 nan 4.420 nan 0.000 0.269 2 P C 0.225 177.527 177.300 0.004 0.000 1.217 2 P CA -0.087 63.017 63.100 0.006 0.000 0.783 2 P CB 0.529 32.238 31.700 0.014 0.000 0.898 3 Q N -0.585 119.214 119.800 -0.001 0.000 2.462 3 Q HA 0.078 4.418 4.340 0.001 0.000 0.224 3 Q C 0.673 176.670 176.000 -0.005 0.000 0.911 3 Q CA 1.049 56.850 55.803 -0.002 0.000 0.925 3 Q CB -0.623 28.113 28.738 -0.004 0.000 1.063 3 Q HN 0.638 nan 8.270 nan 0.000 0.572 4 T N -1.327 113.222 114.554 -0.007 0.000 2.936 4 T HA 0.486 4.837 4.350 0.001 0.000 0.282 4 T C 1.206 175.897 174.700 -0.015 0.000 1.003 4 T CA -0.752 61.340 62.100 -0.012 0.000 1.005 4 T CB 1.570 70.430 68.868 -0.015 0.000 1.097 4 T HN 0.093 nan 8.240 nan 0.000 0.532 5 I N 0.172 120.728 120.570 -0.023 0.000 2.439 5 I HA -0.117 4.054 4.170 0.001 0.000 0.251 5 I C 2.059 178.154 176.117 -0.036 0.000 1.139 5 I CA 1.198 62.477 61.300 -0.034 0.000 1.438 5 I CB -0.249 37.724 38.000 -0.046 0.000 1.085 5 I HN 0.775 nan 8.210 nan 0.000 0.427 6 T N 1.439 115.974 114.554 -0.031 0.000 2.777 6 T HA -0.188 4.163 4.350 0.001 0.000 0.266 6 T C 1.618 176.306 174.700 -0.019 0.000 1.040 6 T CA 1.806 63.887 62.100 -0.031 0.000 1.141 6 T CB -0.286 68.564 68.868 -0.030 0.000 0.868 6 T HN 0.637 nan 8.240 nan 0.000 0.444 7 E N 1.413 121.605 120.200 -0.013 0.000 2.107 7 E HA -0.076 4.275 4.350 0.001 0.000 0.191 7 E C 2.290 178.894 176.600 0.007 0.000 0.982 7 E CA 0.728 57.125 56.400 -0.006 0.000 0.809 7 E CB -0.507 29.189 29.700 -0.007 0.000 0.756 7 E HN 0.359 nan 8.360 nan 0.000 0.459 8 L N 1.720 122.951 121.223 0.014 0.000 1.994 8 L HA -0.111 4.230 4.340 0.001 0.000 0.208 8 L C 2.424 179.346 176.870 0.086 0.000 1.071 8 L CA 1.724 56.595 54.840 0.052 0.000 0.745 8 L CB -1.184 40.894 42.059 0.033 0.000 0.892 8 L HN 0.379 nan 8.230 nan 0.000 0.431 9 c N -0.127 118.483 118.600 0.016 0.000 2.403 9 c HA -0.155 4.415 4.570 0.001 0.000 0.279 9 c C 2.890 177.008 174.090 0.047 0.000 1.269 9 c CA 1.406 57.727 56.329 -0.012 0.000 1.774 9 c CB -1.335 41.135 42.510 -0.066 0.000 1.993 9 c HN 0.743 nan 8.230 nan 0.000 0.496 10 S N 0.157 115.874 115.700 0.029 0.000 2.555 10 S HA -0.083 4.387 4.470 0.001 0.000 0.230 10 S C 1.394 176.001 174.600 0.011 0.000 0.978 10 S CA 0.799 59.009 58.200 0.017 0.000 0.934 10 S CB -0.371 62.827 63.200 -0.003 0.000 0.766 10 S HN 0.746 nan 8.310 nan 0.000 0.533 11 E N -0.394 119.814 120.200 0.013 0.000 2.442 11 E HA 0.054 4.404 4.350 0.001 0.000 0.195 11 E C -0.527 175.895 176.600 -0.298 0.000 1.030 11 E CA 0.434 56.743 56.400 -0.152 0.000 0.869 11 E CB 0.209 29.751 29.700 -0.263 0.000 0.857 11 E HN 0.510 nan 8.360 nan 0.000 0.505 12 Y N 0.174 120.471 120.300 -0.004 0.000 2.602 12 Y HA 0.426 4.977 4.550 0.002 0.000 0.330 12 Y C 0.622 176.552 175.900 0.049 0.000 1.114 12 Y CA -1.132 56.994 58.100 0.043 0.000 1.182 12 Y CB 0.915 39.408 38.460 0.055 0.000 1.305 12 Y HN -0.310 nan 8.280 nan 0.000 0.502 13 R N 0.557 121.218 120.500 0.268 0.000 2.549 13 R HA 0.287 4.628 4.340 0.001 0.000 0.267 13 R C -0.217 176.231 176.300 0.246 0.000 1.045 13 R CA -0.690 55.526 56.100 0.193 0.000 1.115 13 R CB 0.328 30.722 30.300 0.156 0.000 1.121 13 R HN 0.761 nan 8.270 nan 0.000 0.543 14 N N -0.005 118.804 118.700 0.182 0.000 2.735 14 N HA -0.170 4.571 4.740 0.001 0.000 0.248 14 N C -0.795 174.838 175.510 0.206 0.000 1.083 14 N CA 1.698 54.870 53.050 0.202 0.000 0.703 14 N CB -1.261 37.377 38.487 0.251 0.000 1.005 14 N HN 0.814 nan 8.380 nan 0.000 0.550 15 T N -2.329 112.284 114.554 0.098 0.000 2.924 15 T HA 0.702 5.053 4.350 0.001 0.000 0.291 15 T C -0.200 174.501 174.700 0.003 0.000 1.045 15 T CA -0.805 61.290 62.100 -0.008 0.000 1.015 15 T CB 3.081 71.856 68.868 -0.155 0.000 1.103 15 T HN 0.330 nan 8.240 nan 0.000 0.496 16 Q N 0.602 120.395 119.800 -0.011 0.000 2.522 16 Q HA 0.601 4.941 4.340 0.001 0.000 0.285 16 Q C -1.733 174.240 176.000 -0.045 0.000 0.982 16 Q CA -1.236 54.547 55.803 -0.035 0.000 0.805 16 Q CB 1.417 30.128 28.738 -0.045 0.000 1.457 16 Q HN 0.559 nan 8.270 nan 0.000 0.394 17 I N 1.830 122.342 120.570 -0.097 0.000 2.385 17 I HA 0.365 4.536 4.170 0.001 0.000 0.294 17 I C -0.863 175.167 176.117 -0.147 0.000 0.988 17 I CA -0.614 60.636 61.300 -0.083 0.000 1.265 17 I CB 0.651 38.602 38.000 -0.081 0.000 1.388 17 I HN 0.676 nan 8.210 nan 0.000 0.480 18 Y N 3.054 123.291 120.300 -0.104 0.000 2.364 18 Y HA 0.301 4.852 4.550 0.002 0.000 0.340 18 Y C 0.432 176.259 175.900 -0.121 0.000 0.975 18 Y CA -0.424 57.623 58.100 -0.089 0.000 1.089 18 Y CB 1.974 40.371 38.460 -0.106 0.000 1.192 18 Y HN 0.410 nan 8.280 nan 0.000 0.454 19 T N 5.675 120.246 114.554 0.029 0.000 2.753 19 T HA 0.284 4.635 4.350 0.001 0.000 0.297 19 T C 0.860 175.538 174.700 -0.038 0.000 0.981 19 T CA -0.324 61.762 62.100 -0.023 0.000 0.956 19 T CB 0.486 69.333 68.868 -0.034 0.000 0.936 19 T HN 0.445 nan 8.240 nan 0.000 0.463 20 I N 2.506 123.006 120.570 -0.117 0.000 2.594 20 I HA 0.144 4.314 4.170 0.001 0.000 0.237 20 I C 1.008 177.032 176.117 -0.155 0.000 1.071 20 I CA 0.392 61.550 61.300 -0.235 0.000 1.427 20 I CB -1.242 36.445 38.000 -0.522 0.000 1.218 20 I HN 0.738 nan 8.210 nan 0.000 0.444 21 N N 2.041 120.672 118.700 -0.115 0.000 2.681 21 N HA -0.198 4.542 4.740 0.001 0.000 0.259 21 N C -0.895 174.595 175.510 -0.034 0.000 1.066 21 N CA 0.533 53.551 53.050 -0.053 0.000 0.717 21 N CB -0.554 37.913 38.487 -0.035 0.000 0.885 21 N HN 0.453 nan 8.380 nan 0.000 0.547 22 D N -0.463 119.929 120.400 -0.014 0.000 2.728 22 D HA 0.178 4.819 4.640 0.001 0.000 0.249 22 D C -1.160 175.256 176.300 0.193 0.000 1.225 22 D CA -0.717 53.324 54.000 0.068 0.000 0.748 22 D CB 0.979 41.817 40.800 0.064 0.000 1.326 22 D HN 0.242 nan 8.370 nan 0.000 0.426 23 K N 1.086 121.610 120.400 0.207 0.000 2.102 23 K HA 0.601 4.922 4.320 0.001 0.000 0.244 23 K C 0.204 177.022 176.600 0.363 0.000 1.021 23 K CA -0.691 55.735 56.287 0.231 0.000 0.913 23 K CB 0.847 33.408 32.500 0.101 0.000 1.062 23 K HN 0.344 nan 8.250 nan 0.000 0.485 24 I N 2.020 122.739 120.570 0.247 0.000 2.529 24 I HA -0.043 4.128 4.170 0.001 0.000 0.284 24 I C 1.105 177.292 176.117 0.118 0.000 1.082 24 I CA -0.410 60.890 61.300 0.000 0.000 1.406 24 I CB 0.785 38.788 38.000 0.005 0.000 1.405 24 I HN 0.631 nan 8.210 nan 0.000 0.548 25 L N 5.297 126.518 121.223 -0.003 0.000 2.102 25 L HA 0.074 4.414 4.340 0.001 0.000 0.202 25 L C 0.910 177.876 176.870 0.160 0.000 1.076 25 L CA 1.241 56.144 54.840 0.104 0.000 0.761 25 L CB 0.109 42.202 42.059 0.058 0.000 0.921 25 L HN 0.805 nan 8.230 nan 0.000 0.444 26 S N -2.189 113.503 115.700 -0.014 0.000 2.546 26 S HA 0.454 4.925 4.470 0.001 0.000 0.274 26 S C -1.251 173.191 174.600 -0.264 0.000 1.121 26 S CA -0.614 57.510 58.200 -0.128 0.000 0.887 26 S CB 1.384 64.529 63.200 -0.092 0.000 1.094 26 S HN 0.161 nan 8.310 nan 0.000 0.474 27 Y N 1.209 121.147 120.300 -0.603 0.000 2.361 27 Y HA 0.671 5.219 4.550 -0.003 0.000 0.337 27 Y C -0.961 174.742 175.900 -0.329 0.000 0.965 27 Y CA -0.174 57.615 58.100 -0.519 0.000 1.091 27 Y CB 2.109 40.077 38.460 -0.821 0.000 1.182 27 Y HN 0.856 nan 8.280 nan 0.000 0.450 28 T N 6.429 120.557 114.554 -0.710 0.000 2.861 28 T HA 0.350 4.701 4.350 0.001 0.000 0.287 28 T C -1.556 172.726 174.700 -0.697 0.000 1.003 28 T CA -0.809 60.976 62.100 -0.524 0.000 0.977 28 T CB 1.467 70.153 68.868 -0.303 0.000 0.996 28 T HN 0.686 nan 8.240 nan 0.000 0.448 29 E N 1.604 121.530 120.200 -0.457 0.000 2.263 29 E HA 0.530 4.881 4.350 0.001 0.000 0.268 29 E C -1.462 175.046 176.600 -0.154 0.000 0.884 29 E CA -0.542 55.663 56.400 -0.325 0.000 0.766 29 E CB 1.625 31.195 29.700 -0.217 0.000 1.196 29 E HN 0.543 nan 8.360 nan 0.000 0.416 30 S N 4.012 119.641 115.700 -0.118 0.000 2.521 30 S HA 0.418 4.889 4.470 0.001 0.000 0.295 30 S C 0.210 174.782 174.600 -0.047 0.000 1.098 30 S CA -0.621 57.535 58.200 -0.074 0.000 0.999 30 S CB 0.975 64.130 63.200 -0.075 0.000 1.034 30 S HN 0.665 nan 8.310 nan 0.000 0.483 31 M N 3.430 123.011 119.600 -0.032 0.000 2.346 31 M HA 0.595 5.076 4.480 0.001 0.000 0.280 31 M C 0.443 176.731 176.300 -0.019 0.000 1.075 31 M CA -0.526 54.762 55.300 -0.020 0.000 0.989 31 M CB 0.275 32.868 32.600 -0.012 0.000 1.447 31 M HN 0.486 nan 8.290 nan 0.000 0.511 32 A N 1.865 124.670 122.820 -0.024 0.000 2.511 32 A HA 0.553 4.873 4.320 0.001 0.000 0.242 32 A C 0.889 178.462 177.584 -0.018 0.000 1.069 32 A CA 0.139 52.163 52.037 -0.021 0.000 0.763 32 A CB -0.363 18.622 19.000 -0.025 0.000 1.001 32 A HN 0.615 nan 8.150 nan 0.000 0.498 33 G N 0.635 109.427 108.800 -0.014 0.000 2.265 33 G HA2 0.340 4.301 3.960 0.001 0.000 0.240 33 G HA3 0.340 4.301 3.960 0.001 0.000 0.240 33 G C 0.618 175.511 174.900 -0.013 0.000 1.270 33 G CA 0.501 45.594 45.100 -0.012 0.000 0.901 33 G HN 1.060 nan 8.290 nan 0.000 0.507 34 K N -0.352 120.042 120.400 -0.011 0.000 3.547 34 K HA -0.179 4.141 4.320 0.001 0.000 0.309 34 K C 1.398 177.990 176.600 -0.013 0.000 1.324 34 K CA 1.687 57.968 56.287 -0.011 0.000 0.988 34 K CB -0.900 31.593 32.500 -0.012 0.000 1.261 34 K HN 0.519 nan 8.250 nan 0.000 0.444 35 R N 0.570 121.059 120.500 -0.017 0.000 2.659 35 R HA 0.208 4.549 4.340 0.001 0.000 0.418 35 R C -1.160 175.123 176.300 -0.028 0.000 1.076 35 R CA -0.180 55.906 56.100 -0.023 0.000 1.093 35 R CB 0.531 30.814 30.300 -0.029 0.000 1.400 35 R HN 0.110 nan 8.270 nan 0.000 0.583 36 E N 1.815 122.002 120.200 -0.022 0.000 1.833 36 E HA 0.061 4.412 4.350 0.001 0.000 0.258 36 E C 0.326 176.909 176.600 -0.029 0.000 1.257 36 E CA 0.366 56.751 56.400 -0.024 0.000 1.003 36 E CB -0.080 29.611 29.700 -0.015 0.000 1.068 36 E HN 0.338 nan 8.360 nan 0.000 0.422 37 M N -1.224 118.348 119.600 -0.047 0.000 2.779 37 M HA 0.713 5.194 4.480 0.001 0.000 0.277 37 M C -1.236 175.004 176.300 -0.100 0.000 1.284 37 M CA -1.254 54.014 55.300 -0.055 0.000 0.801 37 M CB 1.621 34.194 32.600 -0.044 0.000 1.712 37 M HN -0.049 nan 8.290 nan 0.000 0.453 38 V N 1.523 121.374 119.914 -0.105 0.000 2.709 38 V HA 0.642 4.762 4.120 0.001 0.000 0.308 38 V C -1.057 174.940 176.094 -0.161 0.000 1.062 38 V CA -0.489 61.696 62.300 -0.192 0.000 0.901 38 V CB 2.273 34.015 31.823 -0.135 0.000 1.003 38 V HN 0.730 nan 8.190 nan 0.000 0.425 39 I N 5.959 126.380 120.570 -0.249 0.000 2.498 39 I HA 0.600 4.770 4.170 0.001 0.000 0.290 39 I C -0.574 175.423 176.117 -0.200 0.000 1.032 39 I CA -0.620 60.576 61.300 -0.172 0.000 1.073 39 I CB 1.967 39.871 38.000 -0.160 0.000 1.251 39 I HN 0.594 nan 8.210 nan 0.000 0.426 40 I N 1.745 122.244 120.570 -0.119 0.000 2.603 40 I HA 0.776 4.947 4.170 0.001 0.000 0.300 40 I C -0.723 175.259 176.117 -0.225 0.000 1.017 40 I CA -0.261 60.935 61.300 -0.173 0.000 1.098 40 I CB 2.380 40.293 38.000 -0.145 0.000 1.279 40 I HN 0.358 nan 8.210 nan 0.000 0.437 41 T N 4.098 118.459 114.554 -0.323 0.000 2.900 41 T HA 0.634 4.984 4.350 0.001 0.000 0.295 41 T C -0.974 173.499 174.700 -0.378 0.000 1.044 41 T CA -0.260 61.678 62.100 -0.269 0.000 0.995 41 T CB 1.396 70.174 68.868 -0.150 0.000 1.072 41 T HN 0.374 nan 8.240 nan 0.000 0.473 42 F N 1.805 121.775 119.950 0.033 0.000 2.507 42 F HA 0.482 5.010 4.527 0.002 0.000 0.327 42 F C 1.641 177.464 175.800 0.038 0.000 1.068 42 F CA -1.165 56.874 58.000 0.066 0.000 0.965 42 F CB 1.361 40.422 39.000 0.102 0.000 1.192 42 F HN 0.405 nan 8.300 nan 0.000 0.476 43 K N 0.761 121.310 120.400 0.249 0.000 2.127 43 K HA -0.227 4.093 4.320 0.001 0.000 0.212 43 K C 1.392 178.060 176.600 0.113 0.000 1.050 43 K CA 2.337 58.711 56.287 0.145 0.000 0.929 43 K CB -0.458 32.122 32.500 0.133 0.000 0.715 43 K HN 0.705 nan 8.250 nan 0.000 0.457 44 S N -1.336 114.443 115.700 0.132 0.000 2.710 44 S HA 0.248 4.718 4.470 0.001 0.000 0.224 44 S C 1.235 175.879 174.600 0.073 0.000 0.948 44 S CA 0.494 58.748 58.200 0.090 0.000 0.949 44 S CB 0.177 63.428 63.200 0.084 0.000 0.778 44 S HN 0.556 nan 8.310 nan 0.000 0.498 45 G N 0.826 109.670 108.800 0.072 0.000 2.284 45 G HA2 -0.267 3.694 3.960 0.001 0.000 0.230 45 G HA3 -0.267 3.694 3.960 0.001 0.000 0.230 45 G C -0.211 174.676 174.900 -0.022 0.000 1.021 45 G CA -0.152 44.961 45.100 0.021 0.000 0.619 45 G HN 0.568 nan 8.290 nan 0.000 0.510 46 E N 1.702 121.905 120.200 0.006 0.000 2.529 46 E HA 0.463 4.813 4.350 0.001 0.000 0.259 46 E C 0.194 176.604 176.600 -0.315 0.000 0.966 46 E CA 1.080 57.370 56.400 -0.182 0.000 0.937 46 E CB 0.559 30.215 29.700 -0.073 0.000 0.923 46 E HN 0.266 nan 8.360 nan 0.000 0.468 47 T N 3.343 117.485 114.554 -0.687 0.000 2.848 47 T HA 0.618 4.969 4.350 0.001 0.000 0.285 47 T C -0.882 173.266 174.700 -0.921 0.000 0.995 47 T CA -0.620 61.128 62.100 -0.587 0.000 0.970 47 T CB 0.334 69.017 68.868 -0.308 0.000 0.976 47 T HN 0.199 nan 8.240 nan 0.000 0.441 48 F N 1.657 121.593 119.950 -0.023 0.000 2.588 48 F HA 0.624 5.151 4.527 -0.001 0.000 0.314 48 F C 0.141 175.932 175.800 -0.016 0.000 1.069 48 F CA -1.091 56.906 58.000 -0.006 0.000 0.931 48 F CB 2.075 41.095 39.000 0.033 0.000 1.260 48 F HN 0.517 nan 8.300 nan 0.000 0.465 49 Q N -0.207 119.709 119.800 0.193 0.000 2.458 49 Q HA 0.849 5.189 4.340 0.001 0.000 0.282 49 Q C -2.089 173.984 176.000 0.121 0.000 1.106 49 Q CA -1.137 54.724 55.803 0.098 0.000 0.814 49 Q CB 2.587 31.354 28.738 0.049 0.000 1.425 49 Q HN 0.417 nan 8.270 nan 0.000 0.437 50 V N 2.234 122.190 119.914 0.070 0.000 2.304 50 V HA 0.196 4.317 4.120 0.001 0.000 0.278 50 V C -0.329 175.792 176.094 0.046 0.000 1.018 50 V CA -0.533 61.811 62.300 0.072 0.000 0.814 50 V CB 0.787 32.638 31.823 0.046 0.000 1.021 50 V HN 0.774 nan 8.190 nan 0.000 0.440 51 E N 2.064 122.308 120.200 0.073 0.000 2.458 51 E HA 0.075 4.426 4.350 0.001 0.000 0.264 51 E C 0.238 176.868 176.600 0.050 0.000 1.097 51 E CA -0.059 56.381 56.400 0.067 0.000 0.973 51 E CB 0.850 30.619 29.700 0.116 0.000 0.963 51 E HN 0.629 nan 8.360 nan 0.000 0.451 52 V N 0.214 120.158 119.914 0.051 0.000 2.715 52 V HA 0.209 4.330 4.120 0.001 0.000 0.299 52 V C -2.276 173.884 176.094 0.110 0.000 1.054 52 V CA -1.758 60.565 62.300 0.039 0.000 1.077 52 V CB 0.374 32.209 31.823 0.020 0.000 0.972 52 V HN 0.451 nan 8.190 nan 0.000 0.484 53 P HA 0.534 nan 4.420 nan 0.000 0.268 53 P C 0.300 177.722 177.300 0.203 0.000 1.208 53 P CA 0.645 63.824 63.100 0.131 0.000 0.777 53 P CB 0.745 32.455 31.700 0.016 0.000 0.875 54 G N -0.600 108.387 108.800 0.311 0.000 2.570 54 G HA2 0.255 4.215 3.960 0.001 0.000 0.310 54 G HA3 0.255 4.215 3.960 0.001 0.000 0.310 54 G C 0.397 175.299 174.900 0.002 0.000 1.266 54 G CA -0.354 44.784 45.100 0.064 0.000 0.825 54 G HN 0.235 nan 8.290 nan 0.000 0.483 55 S N -0.172 115.486 115.700 -0.071 0.000 2.453 55 S HA -0.075 4.395 4.470 0.001 0.000 0.231 55 S C 2.193 176.711 174.600 -0.137 0.000 1.005 55 S CA 1.833 59.989 58.200 -0.073 0.000 0.949 55 S CB -0.072 63.092 63.200 -0.060 0.000 0.774 55 S HN 0.566 nan 8.310 nan 0.000 0.510 56 Q N 0.951 120.577 119.800 -0.289 0.000 2.167 56 Q HA 0.005 4.346 4.340 0.001 0.000 0.202 56 Q C 0.177 175.982 176.000 -0.325 0.000 0.970 56 Q CA 1.082 56.667 55.803 -0.364 0.000 0.855 56 Q CB -0.507 27.901 28.738 -0.550 0.000 0.911 56 Q HN 0.672 nan 8.270 nan 0.000 0.438 57 H N 0.196 119.216 119.070 -0.084 0.000 2.551 57 H HA 0.368 4.925 4.556 0.001 0.000 0.358 57 H C 0.220 175.540 175.328 -0.013 0.000 1.151 57 H CA -0.793 55.223 56.048 -0.053 0.000 1.374 57 H CB 0.798 30.533 29.762 -0.046 0.000 1.473 57 H HN 0.219 nan 8.280 nan 0.000 0.574 58 I N -1.570 119.091 120.570 0.151 0.000 2.783 58 I HA 0.242 4.413 4.170 0.001 0.000 0.312 58 I C 0.779 176.946 176.117 0.084 0.000 0.988 58 I CA -0.687 60.670 61.300 0.096 0.000 1.182 58 I CB 1.321 39.374 38.000 0.090 0.000 1.368 58 I HN 0.541 nan 8.210 nan 0.000 0.511 59 D N 1.659 122.094 120.400 0.059 0.000 2.158 59 D HA -0.206 4.434 4.640 0.001 0.000 0.197 59 D C 1.950 178.273 176.300 0.039 0.000 0.995 59 D CA 2.298 56.324 54.000 0.043 0.000 0.846 59 D CB 0.211 41.032 40.800 0.034 0.000 0.941 59 D HN 0.741 nan 8.370 nan 0.000 0.456 60 S N -0.599 115.129 115.700 0.047 0.000 2.423 60 S HA -0.173 4.297 4.470 0.001 0.000 0.231 60 S C 1.884 176.508 174.600 0.039 0.000 1.014 60 S CA 0.604 58.830 58.200 0.043 0.000 0.965 60 S CB -0.358 62.874 63.200 0.053 0.000 0.785 60 S HN 0.379 nan 8.310 nan 0.000 0.495 61 Q N 0.738 120.566 119.800 0.048 0.000 2.230 61 Q HA 0.013 4.354 4.340 0.001 0.000 0.202 61 Q C 1.818 177.797 176.000 -0.034 0.000 0.963 61 Q CA 0.616 56.433 55.803 0.023 0.000 0.866 61 Q CB -0.026 28.743 28.738 0.051 0.000 0.931 61 Q HN 0.372 nan 8.270 nan 0.000 0.452 62 K N 1.253 121.640 120.400 -0.021 0.000 2.044 62 K HA -0.207 4.113 4.320 0.001 0.000 0.210 62 K C 1.924 178.506 176.600 -0.029 0.000 1.049 62 K CA 1.803 58.068 56.287 -0.037 0.000 0.927 62 K CB -0.257 32.239 32.500 -0.007 0.000 0.713 62 K HN 0.253 nan 8.250 nan 0.000 0.443 63 K N 0.517 120.911 120.400 -0.010 0.000 2.217 63 K HA 0.077 4.398 4.320 0.001 0.000 0.202 63 K C 1.978 178.574 176.600 -0.006 0.000 1.051 63 K CA 1.264 57.548 56.287 -0.005 0.000 0.952 63 K CB -0.356 32.147 32.500 0.005 0.000 0.736 63 K HN 0.042 nan 8.250 nan 0.000 0.453 64 A N 1.236 124.052 122.820 -0.007 0.000 1.968 64 A HA 0.089 4.410 4.320 0.001 0.000 0.217 64 A C 2.169 179.745 177.584 -0.014 0.000 1.169 64 A CA 0.949 52.985 52.037 -0.002 0.000 0.638 64 A CB -0.572 18.435 19.000 0.011 0.000 0.812 64 A HN 0.291 nan 8.150 nan 0.000 0.446 65 I N -0.208 120.333 120.570 -0.048 0.000 2.252 65 I HA -0.200 3.970 4.170 0.001 0.000 0.245 65 I C 2.358 178.458 176.117 -0.027 0.000 1.102 65 I CA 1.115 62.376 61.300 -0.064 0.000 1.385 65 I CB -0.260 37.649 38.000 -0.153 0.000 1.064 65 I HN 0.258 nan 8.210 nan 0.000 0.414 66 E N 0.610 120.797 120.200 -0.022 0.000 2.077 66 E HA -0.245 4.106 4.350 0.001 0.000 0.193 66 E C 2.139 178.745 176.600 0.009 0.000 0.989 66 E CA 1.042 57.439 56.400 -0.004 0.000 0.800 66 E CB -0.433 29.265 29.700 -0.004 0.000 0.746 66 E HN 0.444 nan 8.360 nan 0.000 0.452 67 R N 0.321 120.825 120.500 0.007 0.000 2.073 67 R HA -0.136 4.204 4.340 0.001 0.000 0.234 67 R C 2.363 178.675 176.300 0.021 0.000 1.134 67 R CA 1.748 57.855 56.100 0.013 0.000 0.952 67 R CB -0.246 30.061 30.300 0.010 0.000 0.850 67 R HN 0.078 nan 8.270 nan 0.000 0.433 68 M N 1.074 120.687 119.600 0.021 0.000 2.149 68 M HA -0.145 4.336 4.480 0.001 0.000 0.261 68 M C 1.677 178.007 176.300 0.051 0.000 1.064 68 M CA 1.882 57.202 55.300 0.032 0.000 1.102 68 M CB 0.050 32.669 32.600 0.032 0.000 1.369 68 M HN 0.016 nan 8.290 nan 0.000 0.408 69 K N -0.154 120.277 120.400 0.051 0.000 2.062 69 K HA -0.104 4.217 4.320 0.001 0.000 0.205 69 K C 1.591 178.247 176.600 0.093 0.000 1.051 69 K CA 1.497 57.835 56.287 0.085 0.000 0.941 69 K CB -0.223 32.318 32.500 0.070 0.000 0.719 69 K HN 0.344 nan 8.250 nan 0.000 0.440 70 D N -0.005 120.428 120.400 0.055 0.000 2.149 70 D HA -0.130 4.511 4.640 0.001 0.000 0.198 70 D C 1.719 178.036 176.300 0.029 0.000 0.990 70 D CA 1.273 55.295 54.000 0.037 0.000 0.839 70 D CB -0.308 40.505 40.800 0.022 0.000 0.948 70 D HN 0.140 nan 8.370 nan 0.000 0.460 71 T N 0.917 115.493 114.554 0.037 0.000 2.777 71 T HA -0.034 4.316 4.350 0.001 0.000 0.266 71 T C 2.192 176.920 174.700 0.048 0.000 1.040 71 T CA 0.494 62.615 62.100 0.035 0.000 1.141 71 T CB -0.170 68.719 68.868 0.035 0.000 0.868 71 T HN 0.126 nan 8.240 nan 0.000 0.444 72 L N 0.485 121.756 121.223 0.080 0.000 2.141 72 L HA -0.017 4.324 4.340 0.001 0.000 0.209 72 L C 2.810 179.719 176.870 0.064 0.000 1.094 72 L CA 1.164 56.075 54.840 0.118 0.000 0.763 72 L CB -0.461 41.708 42.059 0.183 0.000 0.908 72 L HN 0.162 nan 8.230 nan 0.000 0.437 73 R N 0.507 120.986 120.500 -0.035 0.000 2.066 73 R HA -0.183 4.158 4.340 0.001 0.000 0.232 73 R C 2.332 178.546 176.300 -0.143 0.000 1.131 73 R CA 1.551 57.460 56.100 -0.319 0.000 0.955 73 R CB -0.236 29.889 30.300 -0.292 0.000 0.851 73 R HN 0.180 nan 8.270 nan 0.000 0.432 74 I N 0.982 121.515 120.570 -0.062 0.000 2.315 74 I HA -0.191 3.980 4.170 0.001 0.000 0.248 74 I C 1.708 177.809 176.117 -0.027 0.000 1.117 74 I CA 1.706 62.981 61.300 -0.041 0.000 1.404 74 I CB -0.270 37.716 38.000 -0.024 0.000 1.071 74 I HN 0.176 nan 8.210 nan 0.000 0.419 75 T N -0.272 114.284 114.554 0.004 0.000 2.708 75 T HA -0.259 4.092 4.350 0.001 0.000 0.266 75 T C 1.736 176.446 174.700 0.016 0.000 1.037 75 T CA 2.125 64.239 62.100 0.023 0.000 1.146 75 T CB -0.605 68.301 68.868 0.064 0.000 0.865 75 T HN 0.512 nan 8.240 nan 0.000 0.435 76 Y N 1.768 122.025 120.300 -0.072 0.000 2.114 76 Y HA -0.054 4.497 4.550 0.002 0.000 0.284 76 Y C 2.016 177.864 175.900 -0.088 0.000 1.143 76 Y CA 1.172 59.223 58.100 -0.081 0.000 1.135 76 Y CB -0.599 37.780 38.460 -0.136 0.000 0.980 76 Y HN 0.108 nan 8.280 nan 0.000 0.499 77 L N -0.079 121.039 121.223 -0.176 0.000 2.187 77 L HA -0.193 4.147 4.340 0.001 0.000 0.213 77 L C 2.166 178.913 176.870 -0.206 0.000 1.100 77 L CA 1.909 56.618 54.840 -0.218 0.000 0.765 77 L CB -0.844 41.164 42.059 -0.084 0.000 0.904 77 L HN 0.462 nan 8.230 nan 0.000 0.437 78 T N -5.021 109.442 114.554 -0.151 0.000 3.086 78 T HA 0.096 4.447 4.350 0.001 0.000 0.250 78 T C 0.647 175.277 174.700 -0.117 0.000 1.074 78 T CA -0.185 61.850 62.100 -0.109 0.000 0.988 78 T CB 0.105 68.936 68.868 -0.061 0.000 0.988 78 T HN 0.334 nan 8.240 nan 0.000 0.530 79 E N 0.894 120.991 120.200 -0.171 0.000 2.476 79 E HA -0.139 4.211 4.350 0.001 0.000 0.251 79 E C -0.811 175.762 176.600 -0.045 0.000 1.130 79 E CA 0.416 56.736 56.400 -0.134 0.000 0.736 79 E CB -2.194 27.431 29.700 -0.125 0.000 1.298 79 E HN 0.501 nan 8.360 nan 0.000 0.400 80 T N 1.072 115.612 114.554 -0.023 0.000 2.851 80 T HA 0.127 4.477 4.350 0.001 0.000 0.298 80 T C 0.377 175.105 174.700 0.046 0.000 0.977 80 T CA -0.273 61.832 62.100 0.008 0.000 1.126 80 T CB 1.014 69.886 68.868 0.007 0.000 0.916 80 T HN 0.119 nan 8.240 nan 0.000 0.529 81 K N 3.896 124.321 120.400 0.042 0.000 2.416 81 K HA 0.227 4.547 4.320 0.001 0.000 0.283 81 K C -0.360 176.275 176.600 0.058 0.000 1.037 81 K CA -0.190 56.132 56.287 0.059 0.000 0.995 81 K CB 0.279 32.800 32.500 0.034 0.000 0.938 81 K HN 0.550 nan 8.250 nan 0.000 0.475 82 I N 4.241 124.862 120.570 0.085 0.000 2.331 82 I HA -0.018 4.152 4.170 0.001 0.000 0.292 82 I C 0.916 177.027 176.117 -0.009 0.000 0.998 82 I CA -0.317 61.018 61.300 0.058 0.000 1.267 82 I CB 1.478 39.559 38.000 0.136 0.000 1.386 82 I HN 0.833 nan 8.210 nan 0.000 0.476 83 D N 5.722 126.111 120.400 -0.019 0.000 2.178 83 D HA 0.053 4.694 4.640 0.001 0.000 0.217 83 D C 0.179 176.442 176.300 -0.061 0.000 0.992 83 D CA 1.560 55.538 54.000 -0.037 0.000 0.895 83 D CB 0.497 41.282 40.800 -0.026 0.000 1.031 83 D HN 0.401 nan 8.370 nan 0.000 0.453 84 K N -0.540 119.825 120.400 -0.058 0.000 2.443 84 K HA 0.605 4.925 4.320 0.001 0.000 0.251 84 K C -0.953 175.592 176.600 -0.093 0.000 0.972 84 K CA -0.717 55.526 56.287 -0.072 0.000 0.833 84 K CB 2.759 35.224 32.500 -0.057 0.000 1.317 84 K HN 0.003 nan 8.250 nan 0.000 0.441 85 L N 0.997 122.148 121.223 -0.120 0.000 2.362 85 L HA 0.515 4.856 4.340 0.001 0.000 0.271 85 L C -1.038 175.754 176.870 -0.131 0.000 1.002 85 L CA -1.077 53.655 54.840 -0.180 0.000 0.818 85 L CB 2.061 43.882 42.059 -0.396 0.000 1.298 85 L HN 0.716 nan 8.230 nan 0.000 0.420 86 c N 4.790 123.295 118.600 -0.159 0.000 2.293 86 c HA 0.753 5.324 4.570 0.001 0.000 0.323 86 c C -0.184 173.775 174.090 -0.218 0.000 1.240 86 c CA -0.478 55.747 56.329 -0.172 0.000 1.497 86 c CB 0.015 42.399 42.510 -0.210 0.000 2.171 86 c HN 0.572 nan 8.230 nan 0.000 0.465 87 V N 4.198 124.045 119.914 -0.112 0.000 2.769 87 V HA 0.685 4.806 4.120 0.001 0.000 0.312 87 V C -0.547 175.574 176.094 0.045 0.000 1.061 87 V CA -0.862 61.427 62.300 -0.019 0.000 0.931 87 V CB 1.580 33.480 31.823 0.129 0.000 1.010 87 V HN 0.890 nan 8.190 nan 0.000 0.433 88 W N 3.813 125.159 121.300 0.076 0.000 2.304 88 W HA 0.336 4.996 4.660 0.001 0.000 0.313 88 W C 1.054 177.639 176.519 0.110 0.000 1.323 88 W CA -0.026 57.364 57.345 0.074 0.000 1.223 88 W CB 0.984 30.473 29.460 0.048 0.000 1.237 88 W HN 0.946 nan 8.180 nan 0.000 0.535 89 N N 1.842 120.730 118.700 0.313 0.000 2.279 89 N HA -0.095 4.646 4.740 0.001 0.000 0.226 89 N C 0.304 175.923 175.510 0.182 0.000 1.126 89 N CA -0.181 53.015 53.050 0.243 0.000 0.846 89 N CB -0.032 38.582 38.487 0.213 0.000 1.050 89 N HN 0.305 nan 8.380 nan 0.000 0.502 90 N N 0.665 119.473 118.700 0.179 0.000 2.251 90 N HA 0.094 4.835 4.740 0.001 0.000 0.217 90 N C -0.512 175.039 175.510 0.069 0.000 1.124 90 N CA -0.074 53.040 53.050 0.107 0.000 0.843 90 N CB 0.366 38.906 38.487 0.088 0.000 1.024 90 N HN 0.061 nan 8.380 nan 0.000 0.501 91 K N 0.323 120.778 120.400 0.091 0.000 2.385 91 K HA 0.439 4.760 4.320 0.001 0.000 0.248 91 K C -0.727 175.911 176.600 0.064 0.000 0.955 91 K CA -0.362 55.960 56.287 0.058 0.000 0.816 91 K CB 2.070 34.605 32.500 0.059 0.000 1.250 91 K HN 0.228 nan 8.250 nan 0.000 0.434 92 T N -0.521 114.052 114.554 0.032 0.000 2.847 92 T HA 0.478 4.828 4.350 0.001 0.000 0.291 92 T C -1.914 172.785 174.700 -0.002 0.000 0.998 92 T CA -1.480 60.629 62.100 0.016 0.000 0.967 92 T CB 1.305 70.177 68.868 0.006 0.000 0.954 92 T HN 0.301 nan 8.240 nan 0.000 0.441 93 P HA 0.268 nan 4.420 nan 0.000 0.274 93 P C -0.244 177.083 177.300 0.045 0.000 1.256 93 P CA -0.695 62.388 63.100 -0.028 0.000 0.795 93 P CB 0.727 32.372 31.700 -0.091 0.000 1.038 94 N N -0.367 118.381 118.700 0.079 0.000 2.353 94 N HA 0.036 4.776 4.740 0.001 0.000 0.248 94 N C 0.267 175.958 175.510 0.301 0.000 1.240 94 N CA 0.265 53.453 53.050 0.230 0.000 0.862 94 N CB 0.192 38.885 38.487 0.343 0.000 1.086 94 N HN 0.339 nan 8.380 nan 0.000 0.453 95 S N 1.984 117.875 115.700 0.318 0.000 2.525 95 S HA 0.334 4.804 4.470 0.001 0.000 0.278 95 S C -0.044 174.791 174.600 0.392 0.000 1.234 95 S CA -0.808 57.599 58.200 0.345 0.000 1.058 95 S CB 0.357 63.762 63.200 0.340 0.000 0.983 95 S HN 0.305 nan 8.310 nan 0.000 0.495 96 I N 4.599 125.341 120.570 0.287 0.000 2.471 96 I HA 0.219 4.390 4.170 0.001 0.000 0.286 96 I C 1.071 177.281 176.117 0.155 0.000 1.079 96 I CA -0.254 61.131 61.300 0.143 0.000 1.398 96 I CB 1.202 39.248 38.000 0.078 0.000 1.403 96 I HN 0.860 nan 8.210 nan 0.000 0.530 97 A N 5.520 128.246 122.820 -0.156 0.000 1.963 97 A HA 0.695 5.015 4.320 0.001 0.000 0.207 97 A C 0.812 178.238 177.584 -0.264 0.000 1.243 97 A CA 0.657 52.413 52.037 -0.468 0.000 0.728 97 A CB 0.276 18.459 19.000 -1.360 0.000 0.895 97 A HN 0.716 nan 8.150 nan 0.000 0.467 98 A N -0.951 121.736 122.820 -0.222 0.000 2.587 98 A HA 0.719 5.039 4.320 0.001 0.000 0.293 98 A C -1.150 176.370 177.584 -0.106 0.000 1.087 98 A CA -0.308 51.646 52.037 -0.139 0.000 0.692 98 A CB 0.997 19.909 19.000 -0.147 0.000 1.291 98 A HN 0.646 nan 8.150 nan 0.000 0.407 99 I N 0.755 121.286 120.570 -0.066 0.000 2.894 99 I HA 0.719 4.889 4.170 0.001 0.000 0.302 99 I C -0.715 175.383 176.117 -0.033 0.000 1.188 99 I CA -0.377 60.893 61.300 -0.049 0.000 1.014 99 I CB 2.429 40.420 38.000 -0.016 0.000 1.242 99 I HN 0.979 nan 8.210 nan 0.000 0.430 100 S N 6.339 122.021 115.700 -0.029 0.000 2.549 100 S HA 0.783 5.253 4.470 0.001 0.000 0.280 100 S C -1.063 173.532 174.600 -0.009 0.000 1.109 100 S CA -0.847 57.341 58.200 -0.020 0.000 0.905 100 S CB 2.192 65.376 63.200 -0.027 0.000 1.081 100 S HN 0.606 nan 8.310 nan 0.000 0.477 101 M N 2.191 121.790 119.600 -0.002 0.000 2.395 101 M HA 0.538 5.019 4.480 0.001 0.000 0.307 101 M C -0.761 175.539 176.300 -0.001 0.000 1.091 101 M CA -0.313 54.990 55.300 0.005 0.000 0.919 101 M CB 2.573 35.180 32.600 0.013 0.000 1.662 101 M HN 0.815 nan 8.290 nan 0.000 0.440 102 K N 2.153 122.553 120.400 -0.001 0.000 2.378 102 K HA 0.556 4.876 4.320 0.001 0.000 0.252 102 K C -1.434 175.165 176.600 -0.002 0.000 0.931 102 K CA -0.509 55.776 56.287 -0.004 0.000 0.794 102 K CB 1.741 34.236 32.500 -0.008 0.000 1.181 102 K HN 0.749 nan 8.250 nan 0.000 0.425 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.741 4.740 0.001 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667