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 1lts_1_F 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.245 nan 4.420 nan 0.000 0.268 2 P C -0.394 176.915 177.300 0.013 0.000 1.208 2 P CA 0.204 63.315 63.100 0.019 0.000 0.777 2 P CB 0.583 32.302 31.700 0.033 0.000 0.875 3 Q N -0.491 119.314 119.800 0.007 0.000 2.189 3 Q HA 0.178 4.518 4.340 0.000 0.000 0.223 3 Q C -0.226 175.774 176.000 -0.000 0.000 0.828 3 Q CA 0.244 56.050 55.803 0.004 0.000 0.967 3 Q CB 0.987 29.725 28.738 0.001 0.000 1.139 3 Q HN 0.501 nan 8.270 nan 0.000 0.497 4 T N -0.324 114.230 114.554 -0.000 0.000 2.894 4 T HA 0.274 4.624 4.350 0.000 0.000 0.309 4 T C 0.502 175.198 174.700 -0.008 0.000 1.208 4 T CA -0.591 61.506 62.100 -0.007 0.000 1.016 4 T CB 1.894 70.757 68.868 -0.008 0.000 1.192 4 T HN 0.077 nan 8.240 nan 0.000 0.491 5 I N 1.561 122.119 120.570 -0.019 0.000 2.394 5 I HA -0.146 4.024 4.170 0.000 0.000 0.251 5 I C 2.485 178.585 176.117 -0.029 0.000 1.136 5 I CA 1.774 63.056 61.300 -0.031 0.000 1.425 5 I CB 0.069 38.039 38.000 -0.049 0.000 1.079 5 I HN 0.900 nan 8.210 nan 0.000 0.425 6 T N -1.446 113.092 114.554 -0.026 0.000 2.821 6 T HA -0.211 4.139 4.350 0.000 0.000 0.267 6 T C 1.659 176.354 174.700 -0.008 0.000 1.046 6 T CA 1.315 63.400 62.100 -0.025 0.000 1.139 6 T CB -0.490 68.361 68.868 -0.028 0.000 0.871 6 T HN 0.679 nan 8.240 nan 0.000 0.454 7 E N 1.177 121.376 120.200 -0.003 0.000 2.158 7 E HA 0.013 4.363 4.350 0.000 0.000 0.191 7 E C 2.301 178.917 176.600 0.028 0.000 0.982 7 E CA 0.407 56.811 56.400 0.007 0.000 0.823 7 E CB -0.510 29.192 29.700 0.002 0.000 0.766 7 E HN 0.524 nan 8.360 nan 0.000 0.468 8 L N 0.543 121.790 121.223 0.039 0.000 2.046 8 L HA -0.135 4.205 4.340 0.000 0.000 0.208 8 L C 2.508 179.481 176.870 0.172 0.000 1.077 8 L CA 1.563 56.461 54.840 0.097 0.000 0.747 8 L CB -0.435 41.664 42.059 0.067 0.000 0.896 8 L HN 0.451 nan 8.230 nan 0.000 0.432 9 c N -0.926 117.720 118.600 0.077 0.000 2.446 9 c HA -0.142 4.428 4.570 0.000 0.000 0.277 9 c C 3.120 177.288 174.090 0.129 0.000 1.275 9 c CA 1.306 57.674 56.329 0.065 0.000 1.727 9 c CB -0.708 41.777 42.510 -0.041 0.000 2.010 9 c HN 0.678 nan 8.230 nan 0.000 0.486 10 S N -0.244 115.496 115.700 0.066 0.000 2.441 10 S HA -0.209 4.261 4.470 0.000 0.000 0.242 10 S C 1.774 176.390 174.600 0.027 0.000 1.018 10 S CA 1.489 59.712 58.200 0.038 0.000 0.988 10 S CB -0.485 62.723 63.200 0.013 0.000 0.778 10 S HN 0.776 nan 8.310 nan 0.000 0.498 11 E N -0.947 119.267 120.200 0.023 0.000 2.474 11 E HA 0.070 4.420 4.350 0.000 0.000 0.195 11 E C -0.841 175.547 176.600 -0.353 0.000 1.039 11 E CA -0.037 56.273 56.400 -0.150 0.000 0.881 11 E CB 0.324 29.917 29.700 -0.178 0.000 0.970 11 E HN 0.476 nan 8.360 nan 0.000 0.486 12 Y N -0.268 120.055 120.300 0.039 0.000 2.587 12 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 12 Y C 0.434 176.390 175.900 0.094 0.000 1.065 12 Y CA -0.913 57.241 58.100 0.091 0.000 1.126 12 Y CB 1.070 39.608 38.460 0.130 0.000 1.279 12 Y HN -0.271 nan 8.280 nan 0.000 0.489 13 R N 0.782 121.444 120.500 0.271 0.000 2.457 13 R HA 0.227 4.567 4.340 0.000 0.000 0.284 13 R C -0.534 175.926 176.300 0.267 0.000 1.024 13 R CA -0.248 55.970 56.100 0.198 0.000 1.025 13 R CB 0.305 30.689 30.300 0.141 0.000 1.063 13 R HN 0.927 nan 8.270 nan 0.000 0.493 14 N N -0.115 118.705 118.700 0.200 0.000 2.783 14 N HA -0.183 4.558 4.740 0.000 0.000 0.247 14 N C -1.176 174.481 175.510 0.245 0.000 1.089 14 N CA 1.320 54.502 53.050 0.220 0.000 0.690 14 N CB -0.920 37.718 38.487 0.251 0.000 0.991 14 N HN 0.721 nan 8.380 nan 0.000 0.552 15 T N -3.098 111.540 114.554 0.139 0.000 2.942 15 T HA 0.685 5.035 4.350 0.000 0.000 0.289 15 T C -0.447 174.268 174.700 0.026 0.000 1.044 15 T CA -0.810 61.301 62.100 0.018 0.000 1.023 15 T CB 3.004 71.825 68.868 -0.078 0.000 1.123 15 T HN 0.197 nan 8.240 nan 0.000 0.512 16 Q N 0.763 120.568 119.800 0.009 0.000 2.309 16 Q HA 0.475 4.816 4.340 0.000 0.000 0.273 16 Q C -1.537 174.457 176.000 -0.010 0.000 1.040 16 Q CA -0.886 54.919 55.803 0.003 0.000 0.834 16 Q CB 1.841 30.618 28.738 0.066 0.000 1.345 16 Q HN 0.654 nan 8.270 nan 0.000 0.414 17 I N 3.563 124.087 120.570 -0.077 0.000 2.428 17 I HA 0.208 4.378 4.170 0.000 0.000 0.289 17 I C -0.769 175.257 176.117 -0.152 0.000 1.019 17 I CA -0.025 61.231 61.300 -0.073 0.000 1.351 17 I CB 0.421 38.373 38.000 -0.080 0.000 1.412 17 I HN 0.670 nan 8.210 nan 0.000 0.513 18 Y N 3.474 123.704 120.300 -0.117 0.000 2.328 18 Y HA 0.266 4.816 4.550 0.000 0.000 0.336 18 Y C 0.473 176.290 175.900 -0.138 0.000 0.960 18 Y CA -0.595 57.443 58.100 -0.103 0.000 1.134 18 Y CB 1.819 40.204 38.460 -0.125 0.000 1.166 18 Y HN 0.412 nan 8.280 nan 0.000 0.464 19 T N 5.282 119.835 114.554 -0.001 0.000 2.728 19 T HA 0.270 4.620 4.350 0.000 0.000 0.296 19 T C 0.922 175.594 174.700 -0.047 0.000 0.940 19 T CA -0.300 61.777 62.100 -0.039 0.000 1.013 19 T CB 0.752 69.594 68.868 -0.042 0.000 0.912 19 T HN 0.458 nan 8.240 nan 0.000 0.484 20 I N 2.376 122.871 120.570 -0.125 0.000 2.900 20 I HA 0.142 4.312 4.170 0.000 0.000 0.251 20 I C 1.376 177.410 176.117 -0.138 0.000 1.102 20 I CA 0.356 61.519 61.300 -0.228 0.000 1.457 20 I CB -1.338 36.353 38.000 -0.515 0.000 1.285 20 I HN 0.709 nan 8.210 nan 0.000 0.459 21 N N 2.293 120.937 118.700 -0.093 0.000 2.714 21 N HA -0.234 4.506 4.740 0.000 0.000 0.252 21 N C -0.788 174.717 175.510 -0.008 0.000 1.014 21 N CA 0.742 53.769 53.050 -0.037 0.000 0.735 21 N CB -0.650 37.822 38.487 -0.024 0.000 0.924 21 N HN 0.474 nan 8.380 nan 0.000 0.540 22 D N -1.032 119.371 120.400 0.006 0.000 2.623 22 D HA 0.309 4.949 4.640 0.000 0.000 0.241 22 D C -0.915 175.512 176.300 0.213 0.000 1.241 22 D CA -0.645 53.413 54.000 0.098 0.000 0.788 22 D CB 0.964 41.844 40.800 0.134 0.000 1.413 22 D HN 0.363 nan 8.370 nan 0.000 0.429 23 K N 0.974 121.500 120.400 0.210 0.000 2.107 23 K HA 0.535 4.855 4.320 0.000 0.000 0.251 23 K C 0.117 176.903 176.600 0.310 0.000 1.012 23 K CA -0.627 55.790 56.287 0.216 0.000 0.920 23 K CB 0.885 33.443 32.500 0.096 0.000 1.033 23 K HN 0.345 nan 8.250 nan 0.000 0.478 24 I N 2.454 123.139 120.570 0.191 0.000 2.588 24 I HA -0.086 4.084 4.170 0.000 0.000 0.283 24 I C 1.084 177.238 176.117 0.062 0.000 1.119 24 I CA -0.334 60.934 61.300 -0.054 0.000 1.419 24 I CB 0.862 38.890 38.000 0.047 0.000 1.394 24 I HN 0.670 nan 8.210 nan 0.000 0.562 25 L N 6.000 127.188 121.223 -0.058 0.000 2.084 25 L HA 0.093 4.433 4.340 0.000 0.000 0.202 25 L C 0.915 177.838 176.870 0.088 0.000 1.074 25 L CA 1.353 56.223 54.840 0.049 0.000 0.757 25 L CB -0.067 41.999 42.059 0.012 0.000 0.918 25 L HN 0.755 nan 8.230 nan 0.000 0.444 26 S N -2.184 113.484 115.700 -0.054 0.000 2.595 26 S HA 0.506 4.976 4.470 0.000 0.000 0.281 26 S C -1.232 173.218 174.600 -0.250 0.000 1.117 26 S CA -0.593 57.523 58.200 -0.140 0.000 0.873 26 S CB 1.555 64.692 63.200 -0.107 0.000 1.108 26 S HN 0.197 nan 8.310 nan 0.000 0.477 27 Y N 0.731 120.681 120.300 -0.582 0.000 2.373 27 Y HA 0.646 5.196 4.550 0.000 0.000 0.336 27 Y C -1.093 174.613 175.900 -0.323 0.000 0.979 27 Y CA -0.200 57.602 58.100 -0.496 0.000 1.080 27 Y CB 2.102 40.089 38.460 -0.788 0.000 1.190 27 Y HN 0.865 nan 8.280 nan 0.000 0.446 28 T N 6.219 120.426 114.554 -0.579 0.000 2.861 28 T HA 0.346 4.696 4.350 0.000 0.000 0.287 28 T C -1.489 172.824 174.700 -0.644 0.000 1.003 28 T CA -0.796 61.033 62.100 -0.450 0.000 0.977 28 T CB 1.507 70.218 68.868 -0.261 0.000 0.996 28 T HN 0.683 nan 8.240 nan 0.000 0.448 29 E N 1.566 121.492 120.200 -0.457 0.000 2.246 29 E HA 0.548 4.898 4.350 0.000 0.000 0.266 29 E C -1.383 175.123 176.600 -0.158 0.000 0.880 29 E CA -0.545 55.654 56.400 -0.336 0.000 0.762 29 E CB 1.491 31.054 29.700 -0.228 0.000 1.180 29 E HN 0.516 nan 8.360 nan 0.000 0.416 30 S N 4.078 119.706 115.700 -0.120 0.000 2.500 30 S HA 0.395 4.865 4.470 0.000 0.000 0.301 30 S C 0.141 174.713 174.600 -0.048 0.000 1.092 30 S CA -0.663 57.493 58.200 -0.074 0.000 1.030 30 S CB 0.856 64.012 63.200 -0.074 0.000 1.031 30 S HN 0.665 nan 8.310 nan 0.000 0.483 31 M N 3.563 123.143 119.600 -0.032 0.000 2.412 31 M HA 0.592 5.072 4.480 0.000 0.000 0.315 31 M C 0.342 176.631 176.300 -0.019 0.000 1.092 31 M CA -0.592 54.696 55.300 -0.021 0.000 0.974 31 M CB 0.306 32.899 32.600 -0.012 0.000 1.437 31 M HN 0.464 nan 8.290 nan 0.000 0.524 32 A N 1.671 124.477 122.820 -0.023 0.000 2.477 32 A HA 0.574 4.894 4.320 0.000 0.000 0.246 32 A C 0.870 178.444 177.584 -0.017 0.000 1.078 32 A CA 0.078 52.103 52.037 -0.020 0.000 0.770 32 A CB -0.233 18.753 19.000 -0.023 0.000 1.011 32 A HN 0.634 nan 8.150 nan 0.000 0.494 33 G N 1.158 109.950 108.800 -0.013 0.000 2.202 33 G HA2 0.333 4.293 3.960 0.000 0.000 0.251 33 G HA3 0.333 4.293 3.960 0.000 0.000 0.251 33 G C 0.593 175.487 174.900 -0.011 0.000 1.219 33 G CA 0.452 45.546 45.100 -0.010 0.000 0.943 33 G HN 1.023 nan 8.290 nan 0.000 0.465 34 K N 0.482 120.876 120.400 -0.009 0.000 3.547 34 K HA -0.159 4.161 4.320 0.000 0.000 0.309 34 K C 0.807 177.400 176.600 -0.011 0.000 1.324 34 K CA 1.182 57.464 56.287 -0.008 0.000 0.988 34 K CB -0.612 31.883 32.500 -0.008 0.000 1.261 34 K HN 0.454 nan 8.250 nan 0.000 0.444 35 R N 1.321 121.812 120.500 -0.016 0.000 2.727 35 R HA 0.124 4.464 4.340 0.000 0.000 0.410 35 R C -0.940 175.343 176.300 -0.028 0.000 1.101 35 R CA -0.093 55.994 56.100 -0.022 0.000 1.045 35 R CB 0.484 30.767 30.300 -0.028 0.000 1.380 35 R HN 0.209 nan 8.270 nan 0.000 0.587 36 E N 2.294 122.480 120.200 -0.022 0.000 1.865 36 E HA 0.197 4.547 4.350 0.000 0.000 0.269 36 E C 0.546 177.128 176.600 -0.030 0.000 1.177 36 E CA 0.150 56.534 56.400 -0.026 0.000 0.932 36 E CB 0.408 30.098 29.700 -0.017 0.000 1.066 36 E HN 0.254 nan 8.360 nan 0.000 0.405 37 M N -1.028 118.544 119.600 -0.047 0.000 2.813 37 M HA 0.652 5.132 4.480 0.000 0.000 0.270 37 M C -1.415 174.826 176.300 -0.099 0.000 1.267 37 M CA -1.224 54.045 55.300 -0.052 0.000 0.822 37 M CB 1.539 34.115 32.600 -0.039 0.000 1.671 37 M HN -0.010 nan 8.290 nan 0.000 0.468 38 V N 1.734 121.584 119.914 -0.107 0.000 2.680 38 V HA 0.653 4.773 4.120 0.000 0.000 0.309 38 V C -0.825 175.173 176.094 -0.160 0.000 1.052 38 V CA -0.546 61.629 62.300 -0.209 0.000 0.908 38 V CB 2.211 33.941 31.823 -0.156 0.000 1.001 38 V HN 0.718 nan 8.190 nan 0.000 0.431 39 I N 5.726 126.162 120.570 -0.224 0.000 2.465 39 I HA 0.583 4.753 4.170 0.000 0.000 0.291 39 I C -0.559 175.458 176.117 -0.167 0.000 1.014 39 I CA -0.577 60.639 61.300 -0.141 0.000 1.093 39 I CB 1.866 39.783 38.000 -0.137 0.000 1.267 39 I HN 0.569 nan 8.210 nan 0.000 0.431 40 I N 2.515 123.035 120.570 -0.082 0.000 2.646 40 I HA 0.808 4.978 4.170 0.000 0.000 0.299 40 I C -0.225 175.786 176.117 -0.177 0.000 1.036 40 I CA -0.342 60.882 61.300 -0.126 0.000 1.074 40 I CB 2.275 40.232 38.000 -0.071 0.000 1.258 40 I HN 0.559 nan 8.210 nan 0.000 0.430 41 T N 0.663 115.039 114.554 -0.297 0.000 2.916 41 T HA 0.715 5.065 4.350 0.000 0.000 0.292 41 T C -0.838 173.566 174.700 -0.495 0.000 1.064 41 T CA -0.572 61.371 62.100 -0.262 0.000 1.011 41 T CB 1.752 70.538 68.868 -0.137 0.000 1.152 41 T HN 0.430 nan 8.240 nan 0.000 0.510 42 F N 0.590 120.577 119.950 0.063 0.000 2.556 42 F HA 0.499 5.026 4.527 -0.000 0.000 0.327 42 F C 1.735 177.567 175.800 0.053 0.000 1.059 42 F CA -1.422 56.628 58.000 0.083 0.000 0.953 42 F CB 2.188 41.260 39.000 0.120 0.000 1.227 42 F HN 0.804 nan 8.300 nan 0.000 0.478 43 K N -1.126 119.412 120.400 0.230 0.000 2.209 43 K HA -0.106 4.214 4.320 0.000 0.000 0.204 43 K C 1.380 178.052 176.600 0.121 0.000 1.048 43 K CA 1.740 58.107 56.287 0.134 0.000 0.940 43 K CB -0.441 32.125 32.500 0.111 0.000 0.729 43 K HN 0.560 nan 8.250 nan 0.000 0.451 44 S N -0.041 115.751 115.700 0.154 0.000 2.500 44 S HA 0.039 4.509 4.470 0.000 0.000 0.239 44 S C 1.629 176.285 174.600 0.094 0.000 0.989 44 S CA 0.585 58.854 58.200 0.115 0.000 0.951 44 S CB -0.400 62.873 63.200 0.122 0.000 0.759 44 S HN 0.722 nan 8.310 nan 0.000 0.523 45 G N 0.449 109.305 108.800 0.094 0.000 2.218 45 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 45 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 45 G C -0.273 174.624 174.900 -0.005 0.000 0.994 45 G CA -0.167 44.956 45.100 0.038 0.000 0.637 45 G HN 0.562 nan 8.290 nan 0.000 0.505 46 E N 1.514 121.730 120.200 0.027 0.000 2.376 46 E HA 0.469 4.819 4.350 0.000 0.000 0.266 46 E C -0.108 176.331 176.600 -0.268 0.000 1.009 46 E CA 0.681 56.980 56.400 -0.169 0.000 0.902 46 E CB 0.700 30.378 29.700 -0.036 0.000 0.972 46 E HN 0.167 nan 8.360 nan 0.000 0.439 47 T N 3.523 117.738 114.554 -0.565 0.000 2.807 47 T HA 0.549 4.899 4.350 0.000 0.000 0.279 47 T C -0.942 173.303 174.700 -0.758 0.000 0.993 47 T CA -0.575 61.255 62.100 -0.449 0.000 0.970 47 T CB 0.384 69.101 68.868 -0.252 0.000 0.950 47 T HN 0.194 nan 8.240 nan 0.000 0.441 48 F N 1.609 121.553 119.950 -0.011 0.000 2.599 48 F HA 0.558 5.085 4.527 0.000 0.000 0.311 48 F C 0.075 175.869 175.800 -0.010 0.000 1.076 48 F CA -1.101 56.897 58.000 -0.004 0.000 0.937 48 F CB 2.103 41.120 39.000 0.028 0.000 1.282 48 F HN 0.492 nan 8.300 nan 0.000 0.460 49 Q N 0.126 120.039 119.800 0.189 0.000 2.433 49 Q HA 0.844 5.184 4.340 0.000 0.000 0.279 49 Q C -1.975 174.098 176.000 0.122 0.000 1.105 49 Q CA -1.165 54.698 55.803 0.100 0.000 0.815 49 Q CB 2.535 31.305 28.738 0.054 0.000 1.403 49 Q HN 0.409 nan 8.270 nan 0.000 0.435 50 V N 2.053 122.011 119.914 0.074 0.000 2.350 50 V HA 0.200 4.320 4.120 0.000 0.000 0.276 50 V C -0.246 175.883 176.094 0.058 0.000 1.028 50 V CA -0.556 61.791 62.300 0.080 0.000 0.860 50 V CB 0.914 32.766 31.823 0.048 0.000 0.990 50 V HN 0.782 nan 8.190 nan 0.000 0.453 51 E N 2.635 122.888 120.200 0.087 0.000 2.418 51 E HA 0.149 4.499 4.350 0.000 0.000 0.261 51 E C -0.273 176.350 176.600 0.038 0.000 1.070 51 E CA -0.264 56.178 56.400 0.069 0.000 0.931 51 E CB 0.787 30.549 29.700 0.103 0.000 0.954 51 E HN 0.481 nan 8.360 nan 0.000 0.439 52 V N 4.903 124.838 119.914 0.036 0.000 2.599 52 V HA 0.026 4.146 4.120 0.000 0.000 0.300 52 V C -1.777 174.355 176.094 0.063 0.000 1.034 52 V CA -1.100 61.215 62.300 0.025 0.000 1.115 52 V CB 0.162 31.996 31.823 0.018 0.000 0.934 52 V HN 0.658 nan 8.190 nan 0.000 0.485 53 P HA 0.090 nan 4.420 nan 0.000 0.258 53 P C 0.233 177.637 177.300 0.173 0.000 1.214 53 P CA 0.434 63.555 63.100 0.035 0.000 0.872 53 P CB 0.347 32.020 31.700 -0.045 0.000 0.890 54 G N 2.018 111.020 108.800 0.337 0.000 2.535 54 G HA2 0.206 4.166 3.960 0.000 0.000 0.303 54 G HA3 0.206 4.166 3.960 0.000 0.000 0.303 54 G C 1.075 176.005 174.900 0.050 0.000 1.237 54 G CA -0.468 44.694 45.100 0.103 0.000 0.986 54 G HN 0.298 nan 8.290 nan 0.000 0.494 55 S N -0.973 114.698 115.700 -0.047 0.000 2.383 55 S HA -0.140 4.330 4.470 0.000 0.000 0.229 55 S C 2.108 176.632 174.600 -0.128 0.000 1.030 55 S CA 1.357 59.520 58.200 -0.060 0.000 1.002 55 S CB -0.150 63.016 63.200 -0.056 0.000 0.829 55 S HN 0.526 nan 8.310 nan 0.000 0.467 56 Q N 0.651 120.287 119.800 -0.274 0.000 2.491 56 Q HA 0.076 4.416 4.340 0.000 0.000 0.214 56 Q C -0.640 175.168 176.000 -0.320 0.000 0.970 56 Q CA 0.418 56.044 55.803 -0.294 0.000 0.960 56 Q CB -0.213 28.322 28.738 -0.338 0.000 0.996 56 Q HN 0.618 nan 8.270 nan 0.000 0.524 57 H N -0.647 118.397 119.070 -0.042 0.000 2.459 57 H HA 0.332 4.888 4.556 0.000 0.000 0.332 57 H C 0.197 175.521 175.328 -0.007 0.000 1.094 57 H CA -0.911 55.122 56.048 -0.026 0.000 1.224 57 H CB 1.038 30.786 29.762 -0.023 0.000 1.449 57 H HN 0.223 nan 8.280 nan 0.000 0.484 58 I N -0.880 119.769 120.570 0.132 0.000 3.079 58 I HA 0.164 4.334 4.170 0.000 0.000 0.295 58 I C 0.168 176.332 176.117 0.078 0.000 1.094 58 I CA -0.320 61.030 61.300 0.083 0.000 1.295 58 I CB 0.942 38.987 38.000 0.074 0.000 1.443 58 I HN 0.514 nan 8.210 nan 0.000 0.607 59 D N 1.262 121.694 120.400 0.052 0.000 2.317 59 D HA -0.077 4.563 4.640 0.000 0.000 0.211 59 D C 2.073 178.391 176.300 0.031 0.000 0.966 59 D CA 0.807 54.829 54.000 0.037 0.000 0.876 59 D CB 0.344 41.160 40.800 0.028 0.000 0.927 59 D HN 0.637 nan 8.370 nan 0.000 0.519 60 S N -0.380 115.343 115.700 0.039 0.000 2.368 60 S HA -0.163 4.307 4.470 0.000 0.000 0.225 60 S C 1.828 176.451 174.600 0.037 0.000 1.030 60 S CA 1.018 59.241 58.200 0.038 0.000 0.999 60 S CB -0.045 63.184 63.200 0.048 0.000 0.844 60 S HN 0.279 nan 8.310 nan 0.000 0.459 61 Q N -0.139 119.692 119.800 0.051 0.000 2.167 61 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 61 Q C 2.050 178.027 176.000 -0.039 0.000 0.970 61 Q CA 1.138 56.962 55.803 0.036 0.000 0.855 61 Q CB -0.001 28.802 28.738 0.108 0.000 0.911 61 Q HN 0.276 nan 8.270 nan 0.000 0.438 62 K N 0.758 121.141 120.400 -0.028 0.000 2.009 62 K HA -0.148 4.172 4.320 0.000 0.000 0.210 62 K C 1.847 178.423 176.600 -0.039 0.000 1.049 62 K CA 1.422 57.677 56.287 -0.054 0.000 0.929 62 K CB 0.056 32.546 32.500 -0.017 0.000 0.714 62 K HN 0.031 nan 8.250 nan 0.000 0.440 63 K N -0.288 120.104 120.400 -0.014 0.000 2.097 63 K HA -0.076 4.244 4.320 0.000 0.000 0.206 63 K C 2.108 178.704 176.600 -0.006 0.000 1.049 63 K CA 1.265 57.548 56.287 -0.006 0.000 0.933 63 K CB -0.148 32.355 32.500 0.005 0.000 0.717 63 K HN 0.162 nan 8.250 nan 0.000 0.442 64 A N 1.226 124.044 122.820 -0.004 0.000 2.015 64 A HA -0.095 4.225 4.320 0.000 0.000 0.219 64 A C 2.047 179.627 177.584 -0.007 0.000 1.163 64 A CA 1.049 53.088 52.037 0.003 0.000 0.646 64 A CB -0.457 18.554 19.000 0.018 0.000 0.806 64 A HN 0.165 nan 8.150 nan 0.000 0.448 65 I N -0.430 120.117 120.570 -0.038 0.000 2.252 65 I HA -0.181 3.989 4.170 0.000 0.000 0.245 65 I C 2.362 178.466 176.117 -0.021 0.000 1.102 65 I CA 1.029 62.299 61.300 -0.049 0.000 1.385 65 I CB -0.192 37.725 38.000 -0.139 0.000 1.064 65 I HN 0.257 nan 8.210 nan 0.000 0.414 66 E N 0.528 120.716 120.200 -0.020 0.000 2.072 66 E HA -0.231 4.119 4.350 0.000 0.000 0.191 66 E C 2.140 178.747 176.600 0.011 0.000 0.985 66 E CA 0.950 57.349 56.400 -0.002 0.000 0.801 66 E CB -0.372 29.325 29.700 -0.004 0.000 0.750 66 E HN 0.419 nan 8.360 nan 0.000 0.452 67 R N 0.257 120.762 120.500 0.009 0.000 2.073 67 R HA -0.146 4.194 4.340 0.000 0.000 0.234 67 R C 2.336 178.649 176.300 0.022 0.000 1.134 67 R CA 1.778 57.887 56.100 0.015 0.000 0.952 67 R CB -0.214 30.093 30.300 0.011 0.000 0.850 67 R HN 0.071 nan 8.270 nan 0.000 0.433 68 M N 1.221 120.835 119.600 0.022 0.000 2.117 68 M HA -0.125 4.355 4.480 0.000 0.000 0.262 68 M C 1.625 177.956 176.300 0.052 0.000 1.065 68 M CA 1.810 57.130 55.300 0.032 0.000 1.114 68 M CB -0.002 32.616 32.600 0.030 0.000 1.361 68 M HN 0.026 nan 8.290 nan 0.000 0.408 69 K N -0.177 120.255 120.400 0.053 0.000 2.097 69 K HA -0.158 4.162 4.320 0.000 0.000 0.206 69 K C 1.580 178.240 176.600 0.100 0.000 1.049 69 K CA 1.485 57.823 56.287 0.086 0.000 0.933 69 K CB -0.374 32.166 32.500 0.067 0.000 0.717 69 K HN 0.393 nan 8.250 nan 0.000 0.442 70 D N 0.203 120.640 120.400 0.062 0.000 2.117 70 D HA -0.112 4.528 4.640 0.000 0.000 0.197 70 D C 1.859 178.184 176.300 0.041 0.000 0.987 70 D CA 1.321 55.349 54.000 0.047 0.000 0.829 70 D CB -0.429 40.388 40.800 0.029 0.000 0.961 70 D HN 0.110 nan 8.370 nan 0.000 0.460 71 T N 1.086 115.665 114.554 0.042 0.000 2.746 71 T HA -0.060 4.290 4.350 0.000 0.000 0.267 71 T C 2.180 176.913 174.700 0.054 0.000 1.039 71 T CA 0.588 62.710 62.100 0.037 0.000 1.142 71 T CB -0.205 68.682 68.868 0.032 0.000 0.866 71 T HN 0.126 nan 8.240 nan 0.000 0.444 72 L N 0.397 121.674 121.223 0.090 0.000 2.109 72 L HA 0.006 4.346 4.340 0.000 0.000 0.207 72 L C 2.832 179.761 176.870 0.098 0.000 1.086 72 L CA 1.134 56.053 54.840 0.133 0.000 0.760 72 L CB -0.501 41.672 42.059 0.189 0.000 0.910 72 L HN 0.162 nan 8.230 nan 0.000 0.437 73 R N 0.595 121.110 120.500 0.026 0.000 2.073 73 R HA -0.208 4.132 4.340 0.000 0.000 0.234 73 R C 2.303 178.531 176.300 -0.120 0.000 1.134 73 R CA 1.700 57.650 56.100 -0.250 0.000 0.952 73 R CB -0.265 29.927 30.300 -0.179 0.000 0.850 73 R HN 0.170 nan 8.270 nan 0.000 0.433 74 I N 0.792 121.334 120.570 -0.047 0.000 2.394 74 I HA -0.181 3.989 4.170 0.000 0.000 0.251 74 I C 1.711 177.806 176.117 -0.036 0.000 1.136 74 I CA 1.639 62.914 61.300 -0.041 0.000 1.425 74 I CB -0.166 37.822 38.000 -0.021 0.000 1.079 74 I HN 0.193 nan 8.210 nan 0.000 0.425 75 T N -0.526 114.028 114.554 -0.001 0.000 2.777 75 T HA -0.222 4.128 4.350 0.000 0.000 0.266 75 T C 1.731 176.426 174.700 -0.008 0.000 1.040 75 T CA 1.806 63.913 62.100 0.012 0.000 1.141 75 T CB -0.527 68.375 68.868 0.057 0.000 0.868 75 T HN 0.458 nan 8.240 nan 0.000 0.444 76 Y N 1.790 122.046 120.300 -0.072 0.000 2.145 76 Y HA -0.063 4.487 4.550 0.000 0.000 0.286 76 Y C 1.956 177.797 175.900 -0.099 0.000 1.145 76 Y CA 1.153 59.198 58.100 -0.092 0.000 1.148 76 Y CB -0.600 37.758 38.460 -0.169 0.000 0.981 76 Y HN 0.118 nan 8.280 nan 0.000 0.507 77 L N -0.322 120.697 121.223 -0.340 0.000 2.093 77 L HA -0.157 4.183 4.340 0.000 0.000 0.208 77 L C 2.306 179.015 176.870 -0.268 0.000 1.085 77 L CA 1.846 56.473 54.840 -0.354 0.000 0.755 77 L CB -0.778 41.188 42.059 -0.154 0.000 0.904 77 L HN 0.415 nan 8.230 nan 0.000 0.435 78 T N -4.425 110.022 114.554 -0.178 0.000 3.129 78 T HA 0.049 4.399 4.350 0.000 0.000 0.251 78 T C 0.645 175.274 174.700 -0.119 0.000 1.117 78 T CA -0.126 61.900 62.100 -0.123 0.000 1.034 78 T CB -0.062 68.762 68.868 -0.073 0.000 0.968 78 T HN 0.373 nan 8.240 nan 0.000 0.526 79 E N 0.775 120.876 120.200 -0.164 0.000 2.586 79 E HA -0.143 4.208 4.350 0.000 0.000 0.259 79 E C -0.808 175.764 176.600 -0.045 0.000 1.107 79 E CA 0.444 56.772 56.400 -0.120 0.000 0.754 79 E CB -2.266 27.366 29.700 -0.114 0.000 1.335 79 E HN 0.547 nan 8.360 nan 0.000 0.411 80 T N 1.426 115.964 114.554 -0.028 0.000 2.834 80 T HA 0.118 4.468 4.350 0.000 0.000 0.298 80 T C 0.495 175.217 174.700 0.037 0.000 0.966 80 T CA -0.130 61.971 62.100 0.002 0.000 1.141 80 T CB 0.781 69.649 68.868 0.000 0.000 0.905 80 T HN 0.060 nan 8.240 nan 0.000 0.535 81 K N 3.065 123.487 120.400 0.037 0.000 2.401 81 K HA 0.218 4.538 4.320 0.000 0.000 0.278 81 K C 0.100 176.731 176.600 0.052 0.000 1.018 81 K CA -0.035 56.286 56.287 0.057 0.000 0.981 81 K CB 0.565 33.085 32.500 0.034 0.000 0.933 81 K HN 0.537 nan 8.250 nan 0.000 0.477 82 I N 2.438 123.054 120.570 0.076 0.000 2.396 82 I HA -0.050 4.120 4.170 0.000 0.000 0.292 82 I C 1.178 177.281 176.117 -0.023 0.000 0.999 82 I CA -0.099 61.224 61.300 0.038 0.000 1.310 82 I CB 1.322 39.376 38.000 0.089 0.000 1.404 82 I HN 0.730 nan 8.210 nan 0.000 0.496 83 D N 5.299 125.679 120.400 -0.034 0.000 2.178 83 D HA 0.053 4.693 4.640 0.000 0.000 0.217 83 D C 0.211 176.464 176.300 -0.078 0.000 0.992 83 D CA 1.479 55.450 54.000 -0.048 0.000 0.895 83 D CB 0.482 41.261 40.800 -0.034 0.000 1.031 83 D HN 0.376 nan 8.370 nan 0.000 0.453 84 K N -0.277 120.076 120.400 -0.078 0.000 2.328 84 K HA 0.570 4.890 4.320 0.000 0.000 0.246 84 K C -0.970 175.555 176.600 -0.124 0.000 0.955 84 K CA -0.720 55.511 56.287 -0.093 0.000 0.817 84 K CB 2.602 35.060 32.500 -0.070 0.000 1.208 84 K HN 0.072 nan 8.250 nan 0.000 0.432 85 L N 1.320 122.446 121.223 -0.161 0.000 2.362 85 L HA 0.482 4.822 4.340 0.000 0.000 0.271 85 L C -0.777 175.996 176.870 -0.161 0.000 1.002 85 L CA -1.077 53.627 54.840 -0.226 0.000 0.818 85 L CB 1.955 43.733 42.059 -0.469 0.000 1.298 85 L HN 0.693 nan 8.230 nan 0.000 0.420 86 c N 4.676 123.161 118.600 -0.192 0.000 2.303 86 c HA 0.816 5.386 4.570 0.000 0.000 0.326 86 c C -0.007 173.910 174.090 -0.288 0.000 1.285 86 c CA -0.384 55.824 56.329 -0.202 0.000 1.675 86 c CB 0.284 42.648 42.510 -0.243 0.000 2.289 86 c HN 0.617 nan 8.230 nan 0.000 0.512 87 V N 3.834 123.620 119.914 -0.215 0.000 3.040 87 V HA 0.711 4.831 4.120 0.000 0.000 0.312 87 V C -0.972 175.022 176.094 -0.167 0.000 1.115 87 V CA -0.859 61.340 62.300 -0.169 0.000 0.998 87 V CB 1.744 33.600 31.823 0.055 0.000 1.042 87 V HN 0.916 nan 8.190 nan 0.000 0.433 88 W N 3.376 124.723 121.300 0.078 0.000 2.331 88 W HA 0.359 5.019 4.660 -0.000 0.000 0.306 88 W C 0.545 177.130 176.519 0.111 0.000 1.162 88 W CA -0.211 57.182 57.345 0.079 0.000 1.232 88 W CB 1.403 30.896 29.460 0.055 0.000 1.235 88 W HN 1.016 nan 8.180 nan 0.000 0.479 89 N N 1.340 120.226 118.700 0.309 0.000 2.322 89 N HA -0.147 4.594 4.740 0.000 0.000 0.194 89 N C 0.290 175.913 175.510 0.189 0.000 1.126 89 N CA 0.149 53.343 53.050 0.240 0.000 0.845 89 N CB -0.426 38.184 38.487 0.205 0.000 0.976 89 N HN 0.257 nan 8.380 nan 0.000 0.475 90 N N 0.248 119.063 118.700 0.193 0.000 2.320 90 N HA 0.060 4.800 4.740 0.000 0.000 0.237 90 N C -0.697 174.871 175.510 0.096 0.000 1.129 90 N CA -0.091 53.032 53.050 0.122 0.000 0.854 90 N CB 0.287 38.834 38.487 0.100 0.000 1.083 90 N HN -0.033 nan 8.380 nan 0.000 0.504 91 K N -0.069 120.404 120.400 0.121 0.000 2.385 91 K HA 0.491 4.811 4.320 0.000 0.000 0.248 91 K C -0.812 175.835 176.600 0.078 0.000 0.955 91 K CA -0.404 55.936 56.287 0.088 0.000 0.816 91 K CB 1.822 34.390 32.500 0.112 0.000 1.250 91 K HN -0.045 nan 8.250 nan 0.000 0.434 92 T N 2.944 117.525 114.554 0.045 0.000 2.840 92 T HA 0.388 4.738 4.350 0.000 0.000 0.287 92 T C -2.239 172.465 174.700 0.007 0.000 0.991 92 T CA -1.270 60.844 62.100 0.023 0.000 0.964 92 T CB 1.482 70.357 68.868 0.011 0.000 0.954 92 T HN 0.376 nan 8.240 nan 0.000 0.438 93 P HA 0.142 nan 4.420 nan 0.000 0.271 93 P C -0.146 177.184 177.300 0.050 0.000 1.233 93 P CA -0.463 62.622 63.100 -0.024 0.000 0.789 93 P CB 0.587 32.241 31.700 -0.076 0.000 0.951 94 N N -0.414 118.331 118.700 0.075 0.000 2.395 94 N HA 0.091 4.831 4.740 0.000 0.000 0.246 94 N C 0.185 175.876 175.510 0.301 0.000 1.246 94 N CA 0.166 53.351 53.050 0.224 0.000 0.879 94 N CB 0.212 38.887 38.487 0.314 0.000 1.098 94 N HN 0.355 nan 8.380 nan 0.000 0.444 95 S N 1.764 117.660 115.700 0.327 0.000 2.462 95 S HA 0.384 4.854 4.470 0.000 0.000 0.294 95 S C -0.185 174.615 174.600 0.334 0.000 1.144 95 S CA -0.849 57.560 58.200 0.349 0.000 1.088 95 S CB 0.377 63.809 63.200 0.386 0.000 1.009 95 S HN 0.318 nan 8.310 nan 0.000 0.484 96 I N 4.381 125.078 120.570 0.212 0.000 2.496 96 I HA 0.257 4.427 4.170 0.000 0.000 0.285 96 I C 1.127 177.227 176.117 -0.029 0.000 1.080 96 I CA -0.178 61.137 61.300 0.026 0.000 1.404 96 I CB 1.219 39.224 38.000 0.009 0.000 1.403 96 I HN 0.857 nan 8.210 nan 0.000 0.539 97 A N 5.107 127.678 122.820 -0.415 0.000 2.055 97 A HA 0.750 5.070 4.320 0.000 0.000 0.205 97 A C 0.741 178.114 177.584 -0.352 0.000 1.235 97 A CA 0.663 52.285 52.037 -0.692 0.000 0.822 97 A CB 0.326 18.452 19.000 -1.457 0.000 0.903 97 A HN 0.777 nan 8.150 nan 0.000 0.473 98 A N -1.051 121.606 122.820 -0.270 0.000 2.608 98 A HA 0.672 4.992 4.320 0.000 0.000 0.292 98 A C -1.393 176.110 177.584 -0.135 0.000 1.066 98 A CA -0.200 51.736 52.037 -0.168 0.000 0.676 98 A CB 0.554 19.453 19.000 -0.168 0.000 1.277 98 A HN 0.716 nan 8.150 nan 0.000 0.413 99 I N 0.709 121.227 120.570 -0.087 0.000 2.769 99 I HA 0.735 4.905 4.170 0.000 0.000 0.298 99 I C -0.524 175.563 176.117 -0.050 0.000 1.128 99 I CA -0.381 60.877 61.300 -0.071 0.000 1.031 99 I CB 2.356 40.333 38.000 -0.038 0.000 1.235 99 I HN 0.979 nan 8.210 nan 0.000 0.423 100 S N 6.523 122.194 115.700 -0.047 0.000 2.548 100 S HA 0.797 5.267 4.470 0.000 0.000 0.286 100 S C -0.898 173.688 174.600 -0.023 0.000 1.098 100 S CA -0.882 57.298 58.200 -0.033 0.000 0.930 100 S CB 2.160 65.338 63.200 -0.036 0.000 1.070 100 S HN 0.630 nan 8.310 nan 0.000 0.480 101 M N 1.775 121.367 119.600 -0.014 0.000 2.446 101 M HA 0.552 5.032 4.480 0.000 0.000 0.294 101 M C -0.927 175.368 176.300 -0.008 0.000 1.158 101 M CA -0.332 54.964 55.300 -0.007 0.000 0.899 101 M CB 2.751 35.352 32.600 0.002 0.000 1.687 101 M HN 0.816 nan 8.290 nan 0.000 0.455 102 K N 2.385 122.780 120.400 -0.008 0.000 2.464 102 K HA 0.573 4.893 4.320 0.000 0.000 0.253 102 K C -1.059 175.538 176.600 -0.006 0.000 0.933 102 K CA -0.468 55.814 56.287 -0.008 0.000 0.801 102 K CB 1.340 33.833 32.500 -0.011 0.000 1.271 102 K HN 0.903 nan 8.250 nan 0.000 0.430 103 N N 0.000 118.697 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667