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 1btg_1_A DATA FIRST_RESID 10 DATA SEQUENCE GEFSVcDSVS VWVGDKTTAT DIKGKEVTVL AEVNINNSVF RQYFFETKcR DATA SEQUENCE ASNPVESGcR GIDSKHWNSY cTTTHTFVKA LTTDEKQAAW RFIRIDTAcV DATA SEQUENCE cVLSRKAT 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.941 174.900 0.069 0.000 0.946 10 G CA 0.000 45.133 45.100 0.054 0.000 0.502 11 E N 0.454 120.691 120.200 0.062 0.000 2.313 11 E HA 0.228 4.578 4.350 0.000 0.000 0.276 11 E C -0.368 176.311 176.600 0.132 0.000 1.031 11 E CA -0.779 55.674 56.400 0.088 0.000 0.857 11 E CB 1.592 31.327 29.700 0.059 0.000 1.040 11 E HN 0.157 nan 8.360 nan 0.000 0.408 12 F N 2.312 122.255 119.950 -0.013 0.000 2.593 12 F HA -0.083 4.444 4.527 0.000 0.000 0.393 12 F C 0.605 176.392 175.800 -0.022 0.000 1.037 12 F CA 0.687 58.678 58.000 -0.016 0.000 1.195 12 F CB 0.232 39.224 39.000 -0.013 0.000 1.034 12 F HN 0.120 nan 8.300 nan 0.000 0.552 13 S N 3.260 118.711 115.700 -0.416 0.000 2.709 13 S HA 0.513 4.983 4.470 0.000 0.000 0.302 13 S C 0.644 174.972 174.600 -0.452 0.000 1.127 13 S CA -0.283 57.717 58.200 -0.333 0.000 0.905 13 S CB 1.370 64.461 63.200 -0.181 0.000 1.151 13 S HN 0.630 nan 8.310 nan 0.000 0.510 14 V N -0.693 119.046 119.914 -0.291 0.000 3.305 14 V HA 0.289 4.409 4.120 0.000 0.000 0.269 14 V C 0.295 176.259 176.094 -0.217 0.000 1.157 14 V CA 0.307 62.453 62.300 -0.258 0.000 1.157 14 V CB -1.293 30.410 31.823 -0.200 0.000 0.772 14 V HN 0.613 nan 8.190 nan 0.000 0.498 15 c N 1.000 119.480 118.600 -0.201 0.000 2.608 15 c HA 0.539 5.109 4.570 0.000 0.000 0.325 15 c C -0.742 173.271 174.090 -0.128 0.000 1.147 15 c CA -0.927 55.314 56.329 -0.147 0.000 1.359 15 c CB 1.348 43.783 42.510 -0.124 0.000 1.912 15 c HN 0.439 nan 8.230 nan 0.000 0.466 16 D N 2.349 122.691 120.400 -0.096 0.000 2.277 16 D HA 0.444 5.084 4.640 0.000 0.000 0.249 16 D C 0.142 176.411 176.300 -0.052 0.000 1.134 16 D CA 0.525 54.488 54.000 -0.062 0.000 0.863 16 D CB 1.648 42.430 40.800 -0.031 0.000 1.143 16 D HN 0.711 nan 8.370 nan 0.000 0.458 17 S N 0.666 116.338 115.700 -0.047 0.000 2.715 17 S HA 0.732 5.202 4.470 0.000 0.000 0.307 17 S C -0.799 173.771 174.600 -0.050 0.000 1.119 17 S CA -0.818 57.348 58.200 -0.058 0.000 0.937 17 S CB 2.184 65.339 63.200 -0.074 0.000 1.150 17 S HN 0.224 nan 8.310 nan 0.000 0.521 18 V N 0.942 120.810 119.914 -0.076 0.000 2.623 18 V HA 0.749 4.869 4.120 0.000 0.000 0.304 18 V C -1.044 174.963 176.094 -0.145 0.000 1.054 18 V CA -0.113 62.141 62.300 -0.077 0.000 0.882 18 V CB 1.767 33.554 31.823 -0.060 0.000 1.002 18 V HN 1.069 nan 8.190 nan 0.000 0.424 19 S N 4.283 119.888 115.700 -0.158 0.000 2.532 19 S HA 0.940 5.411 4.470 0.000 0.000 0.301 19 S C -0.889 173.511 174.600 -0.333 0.000 1.083 19 S CA -0.412 57.569 58.200 -0.364 0.000 1.025 19 S CB 1.838 64.809 63.200 -0.381 0.000 1.056 19 S HN 1.294 nan 8.310 nan 0.000 0.494 20 V N 1.802 121.377 119.914 -0.565 0.000 3.225 20 V HA 0.551 4.671 4.120 0.000 0.000 0.293 20 V C -2.302 173.643 176.094 -0.248 0.000 1.405 20 V CA -0.874 61.293 62.300 -0.222 0.000 1.038 20 V CB 1.627 33.413 31.823 -0.062 0.000 1.123 20 V HN 0.973 nan 8.190 nan 0.000 0.447 21 W N 3.682 125.069 121.300 0.145 0.000 2.331 21 W HA 0.627 5.287 4.660 0.000 0.000 0.306 21 W C -0.004 176.651 176.519 0.227 0.000 1.162 21 W CA -0.355 57.145 57.345 0.258 0.000 1.232 21 W CB 1.718 31.346 29.460 0.279 0.000 1.235 21 W HN 0.571 nan 8.180 nan 0.000 0.479 22 V N 3.561 123.749 119.914 0.458 0.000 2.384 22 V HA 0.802 4.922 4.120 0.000 0.000 0.287 22 V C 0.335 176.665 176.094 0.394 0.000 1.020 22 V CA -0.364 62.147 62.300 0.352 0.000 0.850 22 V CB 1.312 33.269 31.823 0.223 0.000 0.987 22 V HN 0.739 nan 8.190 nan 0.000 0.436 23 G N 4.066 113.017 108.800 0.252 0.000 3.324 23 G HA2 0.251 4.211 3.960 0.000 0.000 0.251 23 G HA3 0.251 4.211 3.960 0.000 0.000 0.251 23 G C 0.149 174.987 174.900 -0.104 0.000 1.072 23 G CA 0.480 45.490 45.100 -0.150 0.000 0.787 23 G HN 0.972 nan 8.290 nan 0.000 0.537 24 D N -0.798 119.630 120.400 0.047 0.000 2.563 24 D HA 0.130 4.770 4.640 0.000 0.000 0.237 24 D C 0.578 176.913 176.300 0.058 0.000 1.282 24 D CA -0.575 53.447 54.000 0.038 0.000 0.816 24 D CB 0.128 40.953 40.800 0.043 0.000 1.066 24 D HN 0.116 nan 8.370 nan 0.000 0.501 25 K N 0.794 121.255 120.400 0.103 0.000 2.489 25 K HA 0.104 4.424 4.320 0.000 0.000 0.278 25 K C 0.799 177.413 176.600 0.024 0.000 1.000 25 K CA 0.978 57.295 56.287 0.050 0.000 1.012 25 K CB 0.591 33.106 32.500 0.025 0.000 0.903 25 K HN 0.192 nan 8.250 nan 0.000 0.485 26 T N -1.002 113.549 114.554 -0.005 0.000 2.954 26 T HA 0.053 4.403 4.350 0.000 0.000 0.252 26 T C 0.543 175.227 174.700 -0.027 0.000 0.983 26 T CA 0.217 62.311 62.100 -0.010 0.000 0.941 26 T CB 0.268 69.132 68.868 -0.007 0.000 1.141 26 T HN 0.574 nan 8.240 nan 0.000 0.500 27 T N 0.437 114.970 114.554 -0.036 0.000 2.887 27 T HA 0.810 5.160 4.350 0.000 0.000 0.288 27 T C -0.950 173.713 174.700 -0.061 0.000 1.021 27 T CA 0.023 62.098 62.100 -0.041 0.000 1.000 27 T CB 1.648 70.499 68.868 -0.028 0.000 1.034 27 T HN 0.803 nan 8.240 nan 0.000 0.467 28 A N 2.301 125.087 122.820 -0.057 0.000 2.564 28 A HA 0.739 5.059 4.320 0.000 0.000 0.291 28 A C -0.635 176.926 177.584 -0.039 0.000 1.102 28 A CA -0.908 51.090 52.037 -0.066 0.000 0.660 28 A CB 1.196 20.132 19.000 -0.106 0.000 1.283 28 A HN 0.813 nan 8.150 nan 0.000 0.430 29 T N 2.201 116.737 114.554 -0.030 0.000 2.770 29 T HA 0.507 4.857 4.350 0.000 0.000 0.283 29 T C -0.402 174.321 174.700 0.039 0.000 0.988 29 T CA -0.248 61.847 62.100 -0.008 0.000 0.957 29 T CB 0.878 69.729 68.868 -0.028 0.000 0.930 29 T HN 0.819 nan 8.240 nan 0.000 0.443 30 D N 2.237 122.664 120.400 0.045 0.000 2.393 30 D HA 0.084 4.724 4.640 0.000 0.000 0.246 30 D C 1.406 177.764 176.300 0.096 0.000 1.275 30 D CA -0.814 53.237 54.000 0.084 0.000 0.979 30 D CB 0.648 41.481 40.800 0.056 0.000 1.101 30 D HN 0.430 nan 8.370 nan 0.000 0.505 31 I N -0.611 120.004 120.570 0.075 0.000 2.361 31 I HA -0.230 3.940 4.170 0.000 0.000 0.251 31 I C 1.849 177.916 176.117 -0.082 0.000 1.133 31 I CA 1.197 62.440 61.300 -0.095 0.000 1.413 31 I CB -0.003 37.841 38.000 -0.260 0.000 1.073 31 I HN 0.307 nan 8.210 nan 0.000 0.424 32 K N 0.463 120.845 120.400 -0.030 0.000 2.487 32 K HA 0.127 4.447 4.320 0.000 0.000 0.192 32 K C 1.155 177.748 176.600 -0.012 0.000 1.027 32 K CA 0.671 56.943 56.287 -0.026 0.000 1.054 32 K CB 0.150 32.642 32.500 -0.013 0.000 0.824 32 K HN 0.554 nan 8.250 nan 0.000 0.510 33 G N 1.823 110.624 108.800 0.001 0.000 2.157 33 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 33 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 33 G C -0.282 174.616 174.900 -0.004 0.000 0.979 33 G CA -0.115 44.984 45.100 -0.001 0.000 0.650 33 G HN 0.217 nan 8.290 nan 0.000 0.529 34 K N 0.736 121.136 120.400 -0.000 0.000 2.172 34 K HA 0.418 4.738 4.320 0.000 0.000 0.276 34 K C 0.343 176.941 176.600 -0.004 0.000 1.013 34 K CA -0.541 55.744 56.287 -0.003 0.000 0.913 34 K CB 1.667 34.166 32.500 -0.002 0.000 1.055 34 K HN 0.438 nan 8.250 nan 0.000 0.461 35 E N 2.129 122.323 120.200 -0.009 0.000 2.366 35 E HA 0.209 4.559 4.350 0.000 0.000 0.266 35 E C -0.687 175.904 176.600 -0.015 0.000 1.051 35 E CA -0.667 55.725 56.400 -0.013 0.000 0.884 35 E CB 0.839 30.529 29.700 -0.015 0.000 1.006 35 E HN 0.376 nan 8.360 nan 0.000 0.417 36 V N 0.123 120.025 119.914 -0.020 0.000 3.206 36 V HA 0.563 4.683 4.120 0.000 0.000 0.305 36 V C -0.545 175.530 176.094 -0.031 0.000 1.257 36 V CA -0.947 61.339 62.300 -0.023 0.000 1.057 36 V CB 1.845 33.655 31.823 -0.021 0.000 1.075 36 V HN 0.665 nan 8.190 nan 0.000 0.443 37 T N 1.555 116.089 114.554 -0.034 0.000 2.829 37 T HA 0.624 4.974 4.350 0.000 0.000 0.282 37 T C -0.322 174.352 174.700 -0.043 0.000 0.990 37 T CA -0.285 61.794 62.100 -0.035 0.000 1.028 37 T CB 1.409 70.257 68.868 -0.033 0.000 0.951 37 T HN 0.764 nan 8.240 nan 0.000 0.460 38 V N 4.955 124.848 119.914 -0.035 0.000 2.385 38 V HA 0.219 4.339 4.120 0.000 0.000 0.269 38 V C 0.123 176.204 176.094 -0.022 0.000 1.043 38 V CA -0.884 61.401 62.300 -0.024 0.000 0.906 38 V CB 0.507 32.330 31.823 -0.001 0.000 0.995 38 V HN 0.653 nan 8.190 nan 0.000 0.467 39 L N 4.272 125.463 121.223 -0.054 0.000 2.525 39 L HA 0.110 4.450 4.340 0.000 0.000 0.278 39 L C 1.540 178.394 176.870 -0.028 0.000 1.218 39 L CA 1.136 55.940 54.840 -0.060 0.000 0.878 39 L CB 0.326 42.321 42.059 -0.108 0.000 1.127 39 L HN 0.769 nan 8.230 nan 0.000 0.492 40 A N 3.023 125.828 122.820 -0.024 0.000 1.929 40 A HA -0.011 4.309 4.320 0.000 0.000 0.216 40 A C 0.625 178.198 177.584 -0.018 0.000 1.176 40 A CA 0.890 52.916 52.037 -0.017 0.000 0.628 40 A CB -0.197 18.792 19.000 -0.018 0.000 0.816 40 A HN 0.739 nan 8.150 nan 0.000 0.444 41 E N -1.367 118.823 120.200 -0.016 0.000 2.210 41 E HA 0.516 4.866 4.350 0.000 0.000 0.266 41 E C -1.357 175.256 176.600 0.020 0.000 0.883 41 E CA -0.437 55.964 56.400 0.003 0.000 0.761 41 E CB 2.727 32.418 29.700 -0.015 0.000 1.156 41 E HN 0.065 nan 8.360 nan 0.000 0.412 42 V N 3.557 123.528 119.914 0.094 0.000 2.513 42 V HA 0.406 4.526 4.120 0.000 0.000 0.299 42 V C -1.009 175.223 176.094 0.230 0.000 1.035 42 V CA -0.599 61.786 62.300 0.142 0.000 0.889 42 V CB 1.578 33.530 31.823 0.215 0.000 0.988 42 V HN 0.790 nan 8.190 nan 0.000 0.440 43 N N 6.609 125.421 118.700 0.187 0.000 2.511 43 N HA 0.340 5.081 4.740 0.000 0.000 0.249 43 N C -1.397 174.277 175.510 0.274 0.000 0.971 43 N CA -0.699 52.456 53.050 0.176 0.000 0.938 43 N CB 0.907 39.431 38.487 0.061 0.000 1.131 43 N HN 0.480 nan 8.380 nan 0.000 0.505 44 I N 3.262 124.102 120.570 0.450 0.000 2.354 44 I HA 0.245 4.415 4.170 0.000 0.000 0.292 44 I C 0.585 176.876 176.117 0.290 0.000 0.989 44 I CA -0.531 60.996 61.300 0.377 0.000 1.188 44 I CB 0.682 38.885 38.000 0.337 0.000 1.342 44 I HN 0.645 nan 8.210 nan 0.000 0.457 45 N N 6.356 125.158 118.700 0.171 0.000 2.727 45 N HA -0.233 4.507 4.740 0.000 0.000 0.249 45 N C -0.086 175.483 175.510 0.098 0.000 1.048 45 N CA 0.794 53.915 53.050 0.118 0.000 0.714 45 N CB -0.729 37.822 38.487 0.107 0.000 0.959 45 N HN 0.737 nan 8.380 nan 0.000 0.544 46 N N -2.682 116.067 118.700 0.082 0.000 2.776 46 N HA -0.176 4.564 4.740 0.000 0.000 0.250 46 N C -0.785 174.723 175.510 -0.003 0.000 1.112 46 N CA 1.192 54.263 53.050 0.035 0.000 0.733 46 N CB -1.335 37.167 38.487 0.026 0.000 1.097 46 N HN 0.388 nan 8.380 nan 0.000 0.558 47 S N -0.108 115.596 115.700 0.006 0.000 2.561 47 S HA 0.588 5.059 4.470 0.000 0.000 0.303 47 S C -0.495 173.803 174.600 -0.503 0.000 1.110 47 S CA -0.547 57.529 58.200 -0.206 0.000 1.034 47 S CB 2.693 65.908 63.200 0.026 0.000 1.010 47 S HN 0.126 nan 8.310 nan 0.000 0.482 48 V N 5.808 125.274 119.914 -0.745 0.000 2.435 48 V HA 0.748 4.868 4.120 0.000 0.000 0.290 48 V C -1.567 174.013 176.094 -0.858 0.000 1.030 48 V CA -0.332 61.625 62.300 -0.572 0.000 0.881 48 V CB 0.799 32.485 31.823 -0.228 0.000 0.983 48 V HN 0.789 nan 8.190 nan 0.000 0.445 49 F N 4.347 124.325 119.950 0.046 0.000 2.603 49 F HA 0.654 5.182 4.527 0.000 0.000 0.317 49 F C 0.282 176.101 175.800 0.030 0.000 1.066 49 F CA -1.128 56.904 58.000 0.054 0.000 0.941 49 F CB 1.288 40.332 39.000 0.075 0.000 1.291 49 F HN 0.208 nan 8.300 nan 0.000 0.472 50 R N 0.774 121.408 120.500 0.222 0.000 2.539 50 R HA 0.284 4.624 4.340 0.000 0.000 0.275 50 R C -0.769 175.484 176.300 -0.079 0.000 1.077 50 R CA -0.531 55.564 56.100 -0.008 0.000 1.097 50 R CB 0.796 30.995 30.300 -0.168 0.000 1.018 50 R HN 0.703 nan 8.270 nan 0.000 0.483 51 Q N 2.836 122.522 119.800 -0.189 0.000 2.331 51 Q HA 0.208 4.548 4.340 0.000 0.000 0.257 51 Q C -1.240 174.447 176.000 -0.523 0.000 0.957 51 Q CA -0.098 55.575 55.803 -0.217 0.000 0.923 51 Q CB 1.130 29.864 28.738 -0.008 0.000 1.212 51 Q HN 0.427 nan 8.270 nan 0.000 0.443 52 Y N 1.837 121.891 120.300 -0.410 0.000 2.387 52 Y HA 0.497 5.047 4.550 0.000 0.000 0.336 52 Y C -0.513 175.031 175.900 -0.593 0.000 1.067 52 Y CA -0.656 57.295 58.100 -0.248 0.000 1.114 52 Y CB 1.130 39.640 38.460 0.083 0.000 1.208 52 Y HN 0.450 nan 8.280 nan 0.000 0.458 53 F N 2.380 122.628 119.950 0.497 0.000 2.565 53 F HA 0.406 4.933 4.527 0.000 0.000 0.313 53 F C -1.026 174.882 175.800 0.180 0.000 1.091 53 F CA -1.147 57.036 58.000 0.304 0.000 0.915 53 F CB 1.439 40.533 39.000 0.156 0.000 1.208 53 F HN 0.269 nan 8.300 nan 0.000 0.453 54 F N 3.094 122.968 119.950 -0.128 0.000 2.332 54 F HA 0.454 4.981 4.527 0.000 0.000 0.368 54 F C -0.350 175.282 175.800 -0.279 0.000 1.110 54 F CA -0.459 57.152 58.000 -0.649 0.000 1.087 54 F CB 0.469 38.719 39.000 -1.251 0.000 1.235 54 F HN 0.470 nan 8.300 nan 0.000 0.470 55 E N 3.514 123.325 120.200 -0.648 0.000 2.191 55 E HA 0.440 4.790 4.350 0.000 0.000 0.274 55 E C -0.911 175.357 176.600 -0.553 0.000 0.948 55 E CA -0.920 55.218 56.400 -0.436 0.000 0.802 55 E CB 2.021 31.588 29.700 -0.223 0.000 1.137 55 E HN 0.403 nan 8.360 nan 0.000 0.397 56 T N 3.170 117.500 114.554 -0.373 0.000 2.840 56 T HA 0.309 4.659 4.350 0.000 0.000 0.287 56 T C -0.577 173.997 174.700 -0.210 0.000 0.991 56 T CA -0.901 61.018 62.100 -0.301 0.000 0.964 56 T CB 0.930 69.650 68.868 -0.246 0.000 0.954 56 T HN 0.208 nan 8.240 nan 0.000 0.438 57 K N 1.278 121.578 120.400 -0.167 0.000 2.221 57 K HA 0.614 4.934 4.320 0.000 0.000 0.243 57 K C -0.411 176.131 176.600 -0.097 0.000 0.968 57 K CA -0.797 55.417 56.287 -0.123 0.000 0.846 57 K CB 1.727 34.171 32.500 -0.093 0.000 1.141 57 K HN 0.502 nan 8.250 nan 0.000 0.434 58 c N 1.721 120.274 118.600 -0.078 0.000 2.605 58 c HA 0.186 4.756 4.570 0.000 0.000 0.404 58 c C 2.124 176.188 174.090 -0.043 0.000 1.284 58 c CA -0.438 55.856 56.329 -0.059 0.000 2.199 58 c CB -0.089 42.397 42.510 -0.041 0.000 2.647 58 c HN 0.766 nan 8.230 nan 0.000 0.604 59 R N 1.208 121.687 120.500 -0.034 0.000 2.093 59 R HA 0.172 4.513 4.340 0.000 0.000 0.224 59 R C 0.511 176.804 176.300 -0.013 0.000 1.101 59 R CA 1.098 57.185 56.100 -0.021 0.000 0.979 59 R CB -0.119 30.173 30.300 -0.014 0.000 0.877 59 R HN 0.815 nan 8.270 nan 0.000 0.441 60 A N -0.507 122.307 122.820 -0.010 0.000 2.610 60 A HA 0.323 4.643 4.320 0.000 0.000 0.291 60 A C 0.399 177.990 177.584 0.011 0.000 1.086 60 A CA -0.435 51.602 52.037 0.000 0.000 0.677 60 A CB 1.190 20.192 19.000 0.002 0.000 1.278 60 A HN 0.104 nan 8.150 nan 0.000 0.414 61 S N 0.097 115.813 115.700 0.027 0.000 2.522 61 S HA 0.080 4.550 4.470 0.000 0.000 0.227 61 S C 0.299 174.944 174.600 0.073 0.000 0.986 61 S CA 0.690 58.931 58.200 0.068 0.000 0.929 61 S CB -0.274 62.972 63.200 0.077 0.000 0.769 61 S HN 0.580 nan 8.310 nan 0.000 0.529 62 N N 1.870 120.592 118.700 0.037 0.000 2.675 62 N HA 0.220 4.960 4.740 0.000 0.000 0.254 62 N C -2.772 172.744 175.510 0.010 0.000 1.224 62 N CA -1.008 52.061 53.050 0.031 0.000 0.777 62 N CB 1.982 40.490 38.487 0.034 0.000 1.256 62 N HN 0.091 nan 8.380 nan 0.000 0.531 63 P HA -0.063 nan 4.420 nan 0.000 0.226 63 P C 0.281 177.580 177.300 -0.002 0.000 1.146 63 P CA 0.876 63.969 63.100 -0.012 0.000 0.773 63 P CB 0.767 32.441 31.700 -0.043 0.000 0.772 64 V N -1.583 118.332 119.914 0.001 0.000 3.120 64 V HA 0.087 4.207 4.120 0.000 0.000 0.303 64 V C 1.439 177.540 176.094 0.013 0.000 1.238 64 V CA -0.630 61.675 62.300 0.007 0.000 1.008 64 V CB 2.242 34.066 31.823 0.001 0.000 1.064 64 V HN -0.217 nan 8.190 nan 0.000 0.434 65 E N 1.725 121.934 120.200 0.015 0.000 2.086 65 E HA -0.254 4.096 4.350 0.000 0.000 0.205 65 E C 1.790 178.404 176.600 0.022 0.000 1.027 65 E CA 2.680 59.090 56.400 0.017 0.000 0.830 65 E CB -0.005 29.704 29.700 0.016 0.000 0.751 65 E HN 0.869 nan 8.360 nan 0.000 0.456 66 S N -1.329 114.385 115.700 0.023 0.000 2.507 66 S HA 0.204 4.674 4.470 0.000 0.000 0.235 66 S C 1.095 175.720 174.600 0.043 0.000 0.988 66 S CA 0.470 58.689 58.200 0.032 0.000 0.944 66 S CB 0.327 63.544 63.200 0.029 0.000 0.762 66 S HN 0.636 nan 8.310 nan 0.000 0.526 67 G N 0.248 109.070 108.800 0.037 0.000 2.178 67 G HA2 -0.082 3.878 3.960 0.000 0.000 0.147 67 G HA3 -0.082 3.878 3.960 0.000 0.000 0.147 67 G C -0.580 174.328 174.900 0.013 0.000 1.245 67 G CA -0.487 44.644 45.100 0.052 0.000 1.275 67 G HN 0.602 nan 8.290 nan 0.000 0.491 68 c N 1.753 120.342 118.600 -0.017 0.000 2.604 68 c HA 0.676 5.246 4.570 0.000 0.000 0.396 68 c C 1.182 175.227 174.090 -0.075 0.000 1.282 68 c CA -0.299 55.990 56.329 -0.067 0.000 2.292 68 c CB 0.484 42.924 42.510 -0.115 0.000 2.633 68 c HN 0.835 nan 8.230 nan 0.000 0.620 69 R N 1.132 121.569 120.500 -0.106 0.000 2.491 69 R HA 0.436 4.776 4.340 0.000 0.000 0.283 69 R C 1.105 177.333 176.300 -0.120 0.000 1.072 69 R CA 1.009 57.044 56.100 -0.108 0.000 1.048 69 R CB -0.050 30.156 30.300 -0.158 0.000 0.983 69 R HN 1.231 nan 8.270 nan 0.000 0.450 70 G N 4.060 112.815 108.800 -0.074 0.000 2.213 70 G HA2 -0.206 3.754 3.960 0.000 0.000 0.236 70 G HA3 -0.206 3.754 3.960 0.000 0.000 0.236 70 G C 0.143 175.002 174.900 -0.068 0.000 0.991 70 G CA -0.000 45.060 45.100 -0.067 0.000 0.629 70 G HN 0.520 nan 8.290 nan 0.000 0.517 71 I N 1.975 122.501 120.570 -0.074 0.000 2.588 71 I HA 0.210 4.380 4.170 0.000 0.000 0.283 71 I C 0.398 176.498 176.117 -0.028 0.000 1.119 71 I CA -0.846 60.408 61.300 -0.076 0.000 1.419 71 I CB 0.761 38.716 38.000 -0.075 0.000 1.394 71 I HN 0.089 nan 8.210 nan 0.000 0.562 72 D N 4.986 125.376 120.400 -0.018 0.000 2.441 72 D HA -0.018 4.623 4.640 0.000 0.000 0.243 72 D C 1.001 177.297 176.300 -0.008 0.000 1.257 72 D CA 0.043 54.004 54.000 -0.066 0.000 1.027 72 D CB 0.501 41.194 40.800 -0.178 0.000 1.084 72 D HN 0.546 nan 8.370 nan 0.000 0.514 73 S N 1.733 117.431 115.700 -0.003 0.000 2.720 73 S HA -0.021 4.449 4.470 0.000 0.000 0.222 73 S C 1.687 176.299 174.600 0.019 0.000 0.958 73 S CA 0.346 58.570 58.200 0.041 0.000 0.943 73 S CB 0.050 63.275 63.200 0.042 0.000 0.779 73 S HN 0.471 nan 8.310 nan 0.000 0.526 74 K N 1.360 121.736 120.400 -0.041 0.000 2.323 74 K HA 0.081 4.401 4.320 0.000 0.000 0.197 74 K C 1.545 178.261 176.600 0.194 0.000 1.043 74 K CA 0.938 57.290 56.287 0.109 0.000 0.997 74 K CB -0.827 31.809 32.500 0.228 0.000 0.807 74 K HN 0.839 nan 8.250 nan 0.000 0.497 75 H N -3.059 115.949 119.070 -0.103 0.000 2.827 75 H HA 0.256 4.812 4.556 0.000 0.000 0.269 75 H C -0.579 174.394 175.328 -0.592 0.000 1.031 75 H CA -0.757 55.059 56.048 -0.386 0.000 1.202 75 H CB -0.132 29.309 29.762 -0.534 0.000 1.511 75 H HN 0.508 nan 8.280 nan 0.000 0.517 76 W N 1.141 122.455 121.300 0.024 0.000 3.083 76 W HA 0.480 5.140 4.660 -0.000 0.000 0.333 76 W C -0.423 176.103 176.519 0.012 0.000 1.217 76 W CA -0.733 56.623 57.345 0.018 0.000 1.170 76 W CB 0.898 30.351 29.460 -0.011 0.000 1.437 76 W HN -0.261 nan 8.180 nan 0.000 0.557 77 N N 1.081 119.970 118.700 0.314 0.000 2.466 77 N HA 0.688 5.428 4.740 0.000 0.000 0.294 77 N C -0.740 174.894 175.510 0.206 0.000 1.129 77 N CA -0.409 52.767 53.050 0.211 0.000 0.931 77 N CB 1.936 40.525 38.487 0.170 0.000 1.193 77 N HN 0.474 nan 8.380 nan 0.000 0.500 78 S N -0.321 115.477 115.700 0.164 0.000 2.587 78 S HA 0.722 5.192 4.470 0.000 0.000 0.269 78 S C -1.654 173.051 174.600 0.174 0.000 1.154 78 S CA -0.886 57.365 58.200 0.084 0.000 0.824 78 S CB 1.343 64.528 63.200 -0.025 0.000 1.118 78 S HN 0.617 nan 8.310 nan 0.000 0.462 79 Y N -2.192 118.094 120.300 -0.022 0.000 2.677 79 Y HA 0.790 5.340 4.550 0.000 0.000 0.334 79 Y C -1.286 174.589 175.900 -0.043 0.000 1.196 79 Y CA -1.484 56.600 58.100 -0.027 0.000 1.059 79 Y CB 0.281 38.733 38.460 -0.013 0.000 1.315 79 Y HN 0.863 nan 8.280 nan 0.000 0.455 80 c N 1.689 120.334 118.600 0.076 0.000 2.319 80 c HA 0.841 5.411 4.570 0.000 0.000 0.335 80 c C 0.252 174.372 174.090 0.050 0.000 1.274 80 c CA -0.094 56.213 56.329 -0.036 0.000 1.806 80 c CB 0.736 43.224 42.510 -0.037 0.000 2.329 80 c HN 0.850 nan 8.230 nan 0.000 0.524 81 T N 1.301 115.826 114.554 -0.049 0.000 2.883 81 T HA 0.543 4.893 4.350 0.000 0.000 0.296 81 T C -0.514 174.149 174.700 -0.063 0.000 1.117 81 T CA -0.113 61.994 62.100 0.012 0.000 1.006 81 T CB 1.699 70.612 68.868 0.075 0.000 1.191 81 T HN 0.665 nan 8.240 nan 0.000 0.508 82 T N 2.323 116.837 114.554 -0.066 0.000 2.875 82 T HA 0.647 4.997 4.350 0.000 0.000 0.284 82 T C 0.167 174.702 174.700 -0.275 0.000 0.995 82 T CA -0.499 61.501 62.100 -0.166 0.000 1.060 82 T CB 1.180 69.947 68.868 -0.169 0.000 0.967 82 T HN 0.831 nan 8.240 nan 0.000 0.476 83 T N 0.489 114.822 114.554 -0.368 0.000 2.927 83 T HA 0.679 5.029 4.350 0.000 0.000 0.286 83 T C -0.932 173.328 174.700 -0.733 0.000 1.040 83 T CA -0.814 61.019 62.100 -0.446 0.000 1.010 83 T CB 1.096 69.851 68.868 -0.188 0.000 1.177 83 T HN 0.623 nan 8.240 nan 0.000 0.546 84 H N -0.942 118.032 119.070 -0.161 0.000 2.731 84 H HA 0.745 5.301 4.556 0.000 0.000 0.368 84 H C 0.034 175.124 175.328 -0.396 0.000 1.168 84 H CA -0.626 55.258 56.048 -0.272 0.000 1.181 84 H CB 2.153 31.726 29.762 -0.315 0.000 1.743 84 H HN 0.848 nan 8.280 nan 0.000 0.547 85 T N 0.455 114.793 114.554 -0.360 0.000 2.910 85 T HA 0.589 4.939 4.350 0.000 0.000 0.287 85 T C -1.556 172.685 174.700 -0.765 0.000 1.050 85 T CA -0.682 61.148 62.100 -0.449 0.000 1.011 85 T CB 0.571 69.350 68.868 -0.149 0.000 1.195 85 T HN 0.296 nan 8.240 nan 0.000 0.540 86 F N 1.740 121.745 119.950 0.093 0.000 2.493 86 F HA 0.604 5.132 4.527 0.000 0.000 0.329 86 F C 0.070 176.080 175.800 0.350 0.000 1.126 86 F CA -0.888 57.212 58.000 0.166 0.000 0.937 86 F CB 1.906 40.900 39.000 -0.012 0.000 1.146 86 F HN 0.385 nan 8.300 nan 0.000 0.442 87 V N 0.752 121.058 119.914 0.653 0.000 2.680 87 V HA 0.596 4.716 4.120 0.000 0.000 0.309 87 V C -0.423 175.978 176.094 0.510 0.000 1.052 87 V CA -1.107 61.582 62.300 0.648 0.000 0.908 87 V CB 1.798 33.922 31.823 0.501 0.000 1.001 87 V HN 0.680 nan 8.190 nan 0.000 0.431 88 K N 2.665 123.150 120.400 0.143 0.000 2.326 88 K HA 0.698 5.018 4.320 0.000 0.000 0.275 88 K C -0.099 176.671 176.600 0.282 0.000 1.018 88 K CA 0.419 56.563 56.287 -0.239 0.000 0.962 88 K CB 1.423 33.642 32.500 -0.468 0.000 0.953 88 K HN 1.173 nan 8.250 nan 0.000 0.475 89 A N 2.656 125.686 122.820 0.351 0.000 2.549 89 A HA 0.359 4.679 4.320 0.000 0.000 0.297 89 A C -1.647 175.970 177.584 0.054 0.000 1.061 89 A CA -0.809 51.464 52.037 0.395 0.000 0.690 89 A CB 1.161 20.390 19.000 0.383 0.000 1.287 89 A HN 0.514 nan 8.150 nan 0.000 0.402 90 L N 2.721 123.670 121.223 -0.458 0.000 2.385 90 L HA 0.547 4.888 4.340 0.000 0.000 0.281 90 L C 0.718 177.374 176.870 -0.357 0.000 1.106 90 L CA 1.044 55.346 54.840 -0.897 0.000 0.856 90 L CB -0.188 41.211 42.059 -1.099 0.000 1.186 90 L HN 0.983 nan 8.230 nan 0.000 0.453 91 T N 0.678 115.067 114.554 -0.275 0.000 2.773 91 T HA 0.766 5.116 4.350 0.000 0.000 0.278 91 T C -0.193 174.427 174.700 -0.134 0.000 1.011 91 T CA -0.688 61.324 62.100 -0.146 0.000 1.014 91 T CB 1.900 70.718 68.868 -0.083 0.000 1.293 91 T HN 0.514 nan 8.240 nan 0.000 0.554 92 T N 0.183 114.687 114.554 -0.084 0.000 2.982 92 T HA 0.434 4.784 4.350 0.000 0.000 0.321 92 T C -1.195 173.479 174.700 -0.043 0.000 1.229 92 T CA -0.468 61.593 62.100 -0.064 0.000 1.044 92 T CB 1.462 70.293 68.868 -0.062 0.000 1.184 92 T HN 0.820 nan 8.240 nan 0.000 0.477 93 D N 2.634 123.014 120.400 -0.033 0.000 2.402 93 D HA 0.223 4.864 4.640 0.000 0.000 0.216 93 D C 0.713 177.001 176.300 -0.021 0.000 1.128 93 D CA -0.069 53.917 54.000 -0.024 0.000 0.833 93 D CB 0.122 40.912 40.800 -0.017 0.000 0.971 93 D HN 0.884 nan 8.370 nan 0.000 0.503 94 E N -0.861 119.325 120.200 -0.024 0.000 4.201 94 E HA -0.231 4.119 4.350 0.000 0.000 0.387 94 E C 1.022 177.612 176.600 -0.017 0.000 0.566 94 E CA 1.311 57.699 56.400 -0.020 0.000 1.404 94 E CB -0.912 28.777 29.700 -0.017 0.000 1.860 94 E HN 0.302 nan 8.360 nan 0.000 0.379 95 K N 0.382 120.773 120.400 -0.016 0.000 2.225 95 K HA 0.105 4.425 4.320 0.000 0.000 0.204 95 K C 0.764 177.356 176.600 -0.013 0.000 1.047 95 K CA 0.856 57.136 56.287 -0.012 0.000 0.970 95 K CB 0.279 32.774 32.500 -0.009 0.000 0.939 95 K HN 0.166 nan 8.250 nan 0.000 0.472 96 Q N 0.484 120.274 119.800 -0.016 0.000 2.331 96 Q HA 0.627 4.967 4.340 0.000 0.000 0.272 96 Q C -1.568 174.412 176.000 -0.033 0.000 1.062 96 Q CA -0.867 54.926 55.803 -0.018 0.000 0.806 96 Q CB 2.296 31.030 28.738 -0.008 0.000 1.312 96 Q HN 0.031 nan 8.270 nan 0.000 0.431 97 A N 1.495 124.288 122.820 -0.044 0.000 2.260 97 A HA 0.872 5.192 4.320 0.000 0.000 0.308 97 A C -0.671 176.857 177.584 -0.094 0.000 1.254 97 A CA 0.222 52.212 52.037 -0.078 0.000 0.874 97 A CB 0.762 19.711 19.000 -0.085 0.000 1.153 97 A HN 0.950 nan 8.150 nan 0.000 0.527 98 A N 1.795 124.531 122.820 -0.140 0.000 2.493 98 A HA 0.696 5.016 4.320 0.000 0.000 0.300 98 A C -1.894 175.540 177.584 -0.251 0.000 1.152 98 A CA -0.711 51.249 52.037 -0.129 0.000 0.643 98 A CB 0.355 19.352 19.000 -0.006 0.000 1.316 98 A HN 0.854 nan 8.150 nan 0.000 0.469 99 W N 0.934 122.211 121.300 -0.039 0.000 2.338 99 W HA 0.692 5.352 4.660 0.000 0.000 0.307 99 W C 0.698 177.150 176.519 -0.111 0.000 1.167 99 W CA 0.259 57.558 57.345 -0.077 0.000 1.208 99 W CB 1.087 30.478 29.460 -0.115 0.000 1.228 99 W HN 0.657 nan 8.180 nan 0.000 0.499 100 R N 1.521 122.074 120.500 0.088 0.000 2.888 100 R HA 0.611 4.951 4.340 0.000 0.000 0.264 100 R C -1.462 174.815 176.300 -0.040 0.000 1.045 100 R CA -1.311 54.804 56.100 0.026 0.000 0.962 100 R CB 1.479 31.813 30.300 0.055 0.000 1.210 100 R HN 0.150 nan 8.270 nan 0.000 0.479 101 F N 2.668 122.707 119.950 0.147 0.000 2.405 101 F HA 0.380 4.907 4.527 0.000 0.000 0.355 101 F C 0.635 176.555 175.800 0.200 0.000 1.121 101 F CA -0.738 57.375 58.000 0.189 0.000 1.112 101 F CB 0.914 39.984 39.000 0.117 0.000 1.126 101 F HN 0.261 nan 8.300 nan 0.000 0.481 102 I N 2.214 123.017 120.570 0.388 0.000 2.863 102 I HA 0.635 4.806 4.170 0.000 0.000 0.311 102 I C -0.596 175.702 176.117 0.301 0.000 1.026 102 I CA -1.131 60.322 61.300 0.254 0.000 1.077 102 I CB 1.958 39.989 38.000 0.053 0.000 1.262 102 I HN 0.502 nan 8.210 nan 0.000 0.461 103 R N 3.298 123.901 120.500 0.171 0.000 2.459 103 R HA 0.698 5.038 4.340 0.000 0.000 0.281 103 R C -1.247 175.042 176.300 -0.018 0.000 1.050 103 R CA -0.666 55.447 56.100 0.023 0.000 1.055 103 R CB 1.159 31.402 30.300 -0.095 0.000 1.045 103 R HN 0.551 nan 8.270 nan 0.000 0.495 104 I N 1.358 121.912 120.570 -0.025 0.000 2.534 104 I HA 0.101 4.271 4.170 0.000 0.000 0.288 104 I C -0.829 175.270 176.117 -0.030 0.000 1.077 104 I CA -0.615 60.669 61.300 -0.026 0.000 1.051 104 I CB 2.175 40.157 38.000 -0.030 0.000 1.234 104 I HN 0.454 nan 8.210 nan 0.000 0.425 105 D N 4.077 124.440 120.400 -0.062 0.000 2.389 105 D HA 0.200 4.840 4.640 0.000 0.000 0.247 105 D C 0.954 177.119 176.300 -0.225 0.000 1.128 105 D CA 0.245 54.095 54.000 -0.251 0.000 0.884 105 D CB 1.312 41.975 40.800 -0.228 0.000 1.194 105 D HN 0.709 nan 8.370 nan 0.000 0.441 106 T N -1.549 112.855 114.554 -0.250 0.000 2.975 106 T HA 0.529 4.879 4.350 0.000 0.000 0.261 106 T C 0.378 174.982 174.700 -0.160 0.000 0.984 106 T CA -0.167 61.830 62.100 -0.172 0.000 0.911 106 T CB 0.644 69.445 68.868 -0.112 0.000 1.127 106 T HN 0.510 nan 8.240 nan 0.000 0.514 107 A N -0.244 122.461 122.820 -0.193 0.000 2.586 107 A HA 0.678 4.998 4.320 0.000 0.000 0.290 107 A C -1.587 175.901 177.584 -0.161 0.000 1.086 107 A CA -0.787 51.159 52.037 -0.152 0.000 0.665 107 A CB 1.144 20.070 19.000 -0.122 0.000 1.279 107 A HN 0.472 nan 8.150 nan 0.000 0.423 108 c N 2.182 120.704 118.600 -0.129 0.000 2.386 108 c HA 0.720 5.290 4.570 0.000 0.000 0.318 108 c C -0.199 173.819 174.090 -0.121 0.000 1.128 108 c CA 0.044 56.302 56.329 -0.120 0.000 1.438 108 c CB -0.981 41.468 42.510 -0.101 0.000 1.987 108 c HN 1.492 nan 8.230 nan 0.000 0.426 109 V N 3.323 123.158 119.914 -0.133 0.000 2.994 109 V HA 0.739 4.859 4.120 0.000 0.000 0.318 109 V C 0.041 176.026 176.094 -0.182 0.000 1.085 109 V CA -0.675 61.537 62.300 -0.147 0.000 0.998 109 V CB 1.236 32.975 31.823 -0.140 0.000 1.063 109 V HN 0.837 nan 8.190 nan 0.000 0.447 110 c N 3.642 122.119 118.600 -0.206 0.000 2.273 110 c HA 0.784 5.355 4.570 0.000 0.000 0.328 110 c C 0.155 174.056 174.090 -0.316 0.000 1.275 110 c CA 0.108 56.281 56.329 -0.260 0.000 1.704 110 c CB -0.339 42.037 42.510 -0.224 0.000 2.326 110 c HN 1.325 nan 8.230 nan 0.000 0.517 111 V N 7.452 127.078 119.914 -0.479 0.000 2.532 111 V HA 0.750 4.870 4.120 0.000 0.000 0.295 111 V C -0.862 175.023 176.094 -0.347 0.000 1.041 111 V CA -0.495 61.546 62.300 -0.431 0.000 0.926 111 V CB 1.439 32.982 31.823 -0.468 0.000 0.992 111 V HN 0.739 nan 8.190 nan 0.000 0.457 112 L N 4.221 125.327 121.223 -0.194 0.000 2.332 112 L HA 0.888 5.228 4.340 0.000 0.000 0.269 112 L C 0.209 177.150 176.870 0.118 0.000 1.016 112 L CA 0.391 55.189 54.840 -0.069 0.000 0.809 112 L CB 1.877 43.805 42.059 -0.217 0.000 1.280 112 L HN 1.169 nan 8.230 nan 0.000 0.447 113 S N 1.883 117.756 115.700 0.289 0.000 2.592 113 S HA 0.532 5.002 4.470 0.000 0.000 0.275 113 S C -0.872 173.931 174.600 0.338 0.000 1.169 113 S CA -0.964 57.408 58.200 0.287 0.000 0.958 113 S CB 1.116 64.431 63.200 0.192 0.000 1.095 113 S HN 0.535 nan 8.310 nan 0.000 0.471 114 R N 2.616 123.250 120.500 0.222 0.000 2.522 114 R HA 0.152 4.493 4.340 0.000 0.000 0.284 114 R C 0.122 176.393 176.300 -0.048 0.000 1.032 114 R CA -0.088 55.974 56.100 -0.064 0.000 1.049 114 R CB 0.371 30.533 30.300 -0.231 0.000 0.956 114 R HN 0.602 nan 8.270 nan 0.000 0.422 115 K N 1.689 122.025 120.400 -0.106 0.000 2.451 115 K HA 0.019 4.339 4.320 0.000 0.000 0.280 115 K C -0.166 176.396 176.600 -0.065 0.000 1.020 115 K CA -0.041 56.216 56.287 -0.050 0.000 1.008 115 K CB 0.698 33.172 32.500 -0.044 0.000 0.917 115 K HN 0.604 nan 8.250 nan 0.000 0.478 116 A N 3.829 126.631 122.820 -0.029 0.000 2.444 116 A HA 0.174 4.494 4.320 0.000 0.000 0.273 116 A C -0.055 177.509 177.584 -0.033 0.000 1.136 116 A CA -0.025 51.994 52.037 -0.029 0.000 0.799 116 A CB 0.227 19.221 19.000 -0.010 0.000 1.081 116 A HN 0.718 nan 8.150 nan 0.000 0.509 117 T N 0.000 114.527 114.554 -0.045 0.000 3.816 117 T HA 0.000 4.350 4.350 0.000 0.000 0.228 117 T CA 0.000 62.074 62.100 -0.043 0.000 1.349 117 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 117 T HN 0.000 nan 8.240 nan 0.000 0.658