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 2a1b_1_K DATA FIRST_RESID 2 DATA SEQUENCE SIAVGMIETR GFPAVVEAAD SMVKAARVTL VGYEKIGSGR VTVIVRGDVS DATA SEQUENCE GVQASVSAGI EAANRVNGGE VLSTHIIARP HENLEYVLPI RYTEEVEQFR DATA SEQUENCE T 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 I N 1.099 121.686 120.570 0.027 0.000 3.275 3 I HA 0.296 4.467 4.170 0.000 0.000 0.345 3 I C 0.911 177.040 176.117 0.020 0.000 1.202 3 I CA 0.286 61.603 61.300 0.028 0.000 1.483 3 I CB -0.589 37.439 38.000 0.046 0.000 1.293 3 I HN 0.605 nan 8.210 nan 0.000 0.508 4 A N 5.465 128.293 122.820 0.014 0.000 2.630 4 A HA 0.121 4.441 4.320 0.000 0.000 0.231 4 A C 0.150 177.740 177.584 0.010 0.000 1.023 4 A CA 0.594 52.635 52.037 0.007 0.000 0.773 4 A CB 0.045 19.045 19.000 -0.000 0.000 0.923 4 A HN 1.248 nan 8.150 nan 0.000 0.497 5 V N 3.045 122.963 119.914 0.008 0.000 2.448 5 V HA 0.744 4.865 4.120 0.000 0.000 0.295 5 V C 0.459 176.560 176.094 0.013 0.000 1.025 5 V CA 0.408 62.715 62.300 0.012 0.000 0.859 5 V CB 1.504 33.334 31.823 0.012 0.000 0.988 5 V HN 1.524 nan 8.190 nan 0.000 0.431 6 G N 7.671 116.480 108.800 0.016 0.000 2.544 6 G HA2 0.697 4.657 3.960 0.000 0.000 0.313 6 G HA3 0.697 4.657 3.960 0.000 0.000 0.313 6 G C -0.803 174.114 174.900 0.028 0.000 1.316 6 G CA -0.725 44.383 45.100 0.014 0.000 0.944 6 G HN 1.078 nan 8.290 nan 0.000 0.489 7 M N 2.030 121.653 119.600 0.039 0.000 2.593 7 M HA 0.823 5.303 4.480 0.000 0.000 0.290 7 M C -1.701 174.628 176.300 0.049 0.000 1.244 7 M CA -1.227 54.102 55.300 0.047 0.000 0.857 7 M CB 2.951 35.583 32.600 0.054 0.000 1.738 7 M HN 0.450 nan 8.290 nan 0.000 0.461 8 I N 1.113 121.711 120.570 0.045 0.000 2.627 8 I HA 0.436 4.606 4.170 0.000 0.000 0.288 8 I C -1.375 174.767 176.117 0.042 0.000 1.202 8 I CA -0.104 61.220 61.300 0.040 0.000 1.050 8 I CB 2.318 40.332 38.000 0.024 0.000 1.264 8 I HN 1.070 nan 8.210 nan 0.000 0.429 9 E N 4.745 124.970 120.200 0.042 0.000 2.312 9 E HA 0.609 4.959 4.350 0.000 0.000 0.259 9 E C -1.120 175.502 176.600 0.036 0.000 1.122 9 E CA -0.228 56.198 56.400 0.044 0.000 0.922 9 E CB 1.664 31.387 29.700 0.038 0.000 1.109 9 E HN 0.652 nan 8.360 nan 0.000 0.442 10 T N 0.942 115.522 114.554 0.043 0.000 2.893 10 T HA 0.292 4.642 4.350 0.000 0.000 0.337 10 T C -1.700 173.028 174.700 0.046 0.000 1.587 10 T CA -0.684 61.435 62.100 0.033 0.000 1.066 10 T CB 1.029 69.906 68.868 0.015 0.000 1.414 10 T HN 0.458 nan 8.240 nan 0.000 0.488 11 R N 1.445 121.967 120.500 0.037 0.000 2.207 11 R HA 0.623 4.963 4.340 0.000 0.000 0.334 11 R C 0.194 176.524 176.300 0.050 0.000 1.013 11 R CA 1.054 57.181 56.100 0.045 0.000 0.858 11 R CB 0.565 30.885 30.300 0.033 0.000 1.094 11 R HN 1.153 nan 8.270 nan 0.000 0.457 12 G N 2.930 111.777 108.800 0.079 0.000 2.674 12 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 12 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 12 G C -0.531 174.447 174.900 0.131 0.000 1.195 12 G CA -0.436 44.723 45.100 0.097 0.000 0.776 12 G HN 0.555 nan 8.290 nan 0.000 0.654 13 F N 2.655 122.611 119.950 0.011 0.000 2.317 13 F HA 0.252 4.779 4.527 0.000 0.000 0.293 13 F C 0.029 175.807 175.800 -0.037 0.000 1.085 13 F CA 1.343 59.336 58.000 -0.012 0.000 1.390 13 F CB -0.261 38.730 39.000 -0.016 0.000 1.077 13 F HN 0.354 nan 8.300 nan 0.000 0.517 14 P HA -0.105 nan 4.420 nan 0.000 0.220 14 P C 1.234 178.422 177.300 -0.186 0.000 1.148 14 P CA 1.992 65.002 63.100 -0.150 0.000 0.803 14 P CB -0.190 31.505 31.700 -0.008 0.000 0.782 15 A N -1.030 121.713 122.820 -0.128 0.000 2.072 15 A HA -0.024 4.296 4.320 0.000 0.000 0.216 15 A C 2.220 179.721 177.584 -0.139 0.000 1.156 15 A CA 0.820 52.796 52.037 -0.102 0.000 0.701 15 A CB -1.334 17.638 19.000 -0.046 0.000 0.816 15 A HN 0.108 nan 8.150 nan 0.000 0.458 16 V N -0.373 119.418 119.914 -0.205 0.000 2.719 16 V HA -0.115 4.005 4.120 0.000 0.000 0.252 16 V C 2.333 178.249 176.094 -0.297 0.000 1.065 16 V CA 1.798 63.976 62.300 -0.203 0.000 1.086 16 V CB 0.006 31.729 31.823 -0.167 0.000 0.700 16 V HN 0.330 nan 8.190 nan 0.000 0.467 17 V N 0.120 119.752 119.914 -0.471 0.000 2.379 17 V HA -0.140 3.980 4.120 0.000 0.000 0.245 17 V C 2.520 178.478 176.094 -0.227 0.000 1.044 17 V CA 2.027 64.069 62.300 -0.430 0.000 1.036 17 V CB -0.598 30.897 31.823 -0.546 0.000 0.664 17 V HN 0.634 nan 8.190 nan 0.000 0.453 18 E N 1.143 121.231 120.200 -0.186 0.000 2.204 18 E HA -0.132 4.218 4.350 0.000 0.000 0.194 18 E C 2.023 178.572 176.600 -0.085 0.000 0.989 18 E CA 1.538 57.871 56.400 -0.112 0.000 0.824 18 E CB -0.369 29.277 29.700 -0.090 0.000 0.756 18 E HN 0.505 nan 8.360 nan 0.000 0.477 19 A N 0.580 123.345 122.820 -0.091 0.000 1.929 19 A HA 0.114 4.434 4.320 0.000 0.000 0.216 19 A C 2.407 179.961 177.584 -0.050 0.000 1.176 19 A CA 1.671 53.673 52.037 -0.058 0.000 0.628 19 A CB -0.799 18.171 19.000 -0.050 0.000 0.816 19 A HN 0.361 nan 8.150 nan 0.000 0.444 20 A N -0.242 122.536 122.820 -0.070 0.000 1.929 20 A HA -0.127 4.193 4.320 0.000 0.000 0.216 20 A C 1.803 179.361 177.584 -0.042 0.000 1.176 20 A CA 1.944 53.951 52.037 -0.050 0.000 0.628 20 A CB -0.581 18.377 19.000 -0.070 0.000 0.816 20 A HN 0.483 nan 8.150 nan 0.000 0.444 21 D N -0.638 119.727 120.400 -0.058 0.000 2.219 21 D HA -0.062 4.578 4.640 0.000 0.000 0.205 21 D C 2.100 178.382 176.300 -0.029 0.000 0.970 21 D CA 1.443 55.418 54.000 -0.043 0.000 0.851 21 D CB 0.118 40.888 40.800 -0.051 0.000 0.943 21 D HN 0.372 nan 8.370 nan 0.000 0.488 22 S N -0.602 115.080 115.700 -0.030 0.000 2.329 22 S HA -0.109 4.361 4.470 0.000 0.000 0.215 22 S C 2.040 176.632 174.600 -0.013 0.000 1.031 22 S CA 0.960 59.147 58.200 -0.021 0.000 0.985 22 S CB -0.295 62.891 63.200 -0.022 0.000 0.917 22 S HN 0.282 nan 8.310 nan 0.000 0.441 23 M N 1.000 120.593 119.600 -0.011 0.000 2.103 23 M HA -0.144 4.336 4.480 0.000 0.000 0.255 23 M C 2.230 178.530 176.300 0.001 0.000 1.074 23 M CA 1.390 56.688 55.300 -0.003 0.000 1.090 23 M CB -0.818 31.783 32.600 0.001 0.000 1.325 23 M HN 0.206 nan 8.290 nan 0.000 0.403 24 V N 0.135 120.050 119.914 0.001 0.000 2.913 24 V HA -0.212 3.908 4.120 0.000 0.000 0.260 24 V C 2.003 178.098 176.094 0.002 0.000 1.098 24 V CA 1.799 64.102 62.300 0.006 0.000 1.121 24 V CB -0.408 31.419 31.823 0.007 0.000 0.714 24 V HN 0.443 nan 8.190 nan 0.000 0.487 25 K N -0.318 120.080 120.400 -0.003 0.000 2.214 25 K HA 0.242 4.562 4.320 0.000 0.000 0.201 25 K C 2.122 178.720 176.600 -0.003 0.000 1.049 25 K CA 0.933 57.217 56.287 -0.004 0.000 0.978 25 K CB -0.186 32.309 32.500 -0.008 0.000 0.842 25 K HN 0.404 nan 8.250 nan 0.000 0.474 26 A N 1.338 124.156 122.820 -0.004 0.000 2.172 26 A HA 0.151 4.472 4.320 0.000 0.000 0.216 26 A C 0.865 178.448 177.584 -0.002 0.000 1.154 26 A CA 1.318 53.353 52.037 -0.004 0.000 0.701 26 A CB -0.155 18.842 19.000 -0.005 0.000 0.789 26 A HN 0.317 nan 8.150 nan 0.000 0.465 27 A N -1.710 121.110 122.820 0.001 0.000 2.515 27 A HA 0.662 4.983 4.320 0.000 0.000 0.299 27 A C -0.540 177.048 177.584 0.006 0.000 1.179 27 A CA -0.749 51.290 52.037 0.003 0.000 0.656 27 A CB 0.439 19.441 19.000 0.003 0.000 1.306 27 A HN 0.000 nan 8.150 nan 0.000 0.459 28 R N 0.948 121.452 120.500 0.008 0.000 4.496 28 R HA 0.301 4.641 4.340 0.000 0.000 0.211 28 R C -0.268 176.043 176.300 0.018 0.000 1.738 28 R CA 0.276 56.382 56.100 0.011 0.000 1.528 28 R CB -0.803 29.503 30.300 0.010 0.000 1.414 28 R HN 0.735 nan 8.270 nan 0.000 0.812 29 V N -2.219 117.707 119.914 0.021 0.000 2.715 29 V HA 0.563 4.683 4.120 0.000 0.000 0.310 29 V C 0.149 176.267 176.094 0.041 0.000 1.054 29 V CA -0.729 61.590 62.300 0.032 0.000 0.928 29 V CB 2.267 34.106 31.823 0.027 0.000 1.007 29 V HN 0.095 nan 8.190 nan 0.000 0.437 30 T N 5.867 120.459 114.554 0.063 0.000 2.743 30 T HA 0.467 4.817 4.350 0.000 0.000 0.292 30 T C -0.308 174.447 174.700 0.092 0.000 0.972 30 T CA -0.107 62.040 62.100 0.079 0.000 0.967 30 T CB 0.925 69.860 68.868 0.113 0.000 0.926 30 T HN 0.841 nan 8.240 nan 0.000 0.459 31 L N 6.909 128.176 121.223 0.074 0.000 2.530 31 L HA 0.170 4.511 4.340 0.000 0.000 0.273 31 L C 1.306 178.242 176.870 0.110 0.000 1.141 31 L CA 0.330 55.216 54.840 0.077 0.000 0.905 31 L CB 0.078 42.172 42.059 0.058 0.000 1.202 31 L HN 0.571 nan 8.230 nan 0.000 0.473 32 V N 2.919 122.902 119.914 0.114 0.000 2.725 32 V HA 0.641 4.761 4.120 0.000 0.000 0.247 32 V C 0.912 177.077 176.094 0.117 0.000 1.058 32 V CA 0.931 63.310 62.300 0.131 0.000 1.080 32 V CB -0.817 31.048 31.823 0.070 0.000 0.713 32 V HN 1.013 nan 8.190 nan 0.000 0.465 33 G N -0.552 108.318 108.800 0.117 0.000 2.316 33 G HA2 0.430 4.391 3.960 0.000 0.000 0.296 33 G HA3 0.430 4.391 3.960 0.000 0.000 0.296 33 G C -1.864 173.156 174.900 0.200 0.000 1.399 33 G CA -0.292 44.898 45.100 0.149 0.000 0.833 33 G HN 1.053 nan 8.290 nan 0.000 0.565 34 Y N -0.105 120.230 120.300 0.060 0.000 2.391 34 Y HA 0.847 5.397 4.550 0.000 0.000 0.341 34 Y C -0.642 175.297 175.900 0.064 0.000 0.965 34 Y CA -1.266 56.874 58.100 0.067 0.000 1.067 34 Y CB 2.514 41.034 38.460 0.099 0.000 1.199 34 Y HN 0.595 nan 8.280 nan 0.000 0.450 35 E N 3.613 123.771 120.200 -0.070 0.000 2.179 35 E HA 0.421 4.771 4.350 0.000 0.000 0.275 35 E C -1.633 174.893 176.600 -0.124 0.000 0.945 35 E CA -0.836 55.462 56.400 -0.169 0.000 0.792 35 E CB 1.277 30.941 29.700 -0.059 0.000 1.125 35 E HN 0.688 nan 8.360 nan 0.000 0.397 36 K N 4.520 124.814 120.400 -0.177 0.000 2.293 36 K HA 0.326 4.646 4.320 0.000 0.000 0.267 36 K C 0.019 176.595 176.600 -0.040 0.000 1.010 36 K CA -0.318 55.928 56.287 -0.068 0.000 0.875 36 K CB 1.112 33.556 32.500 -0.094 0.000 1.106 36 K HN 0.445 nan 8.250 nan 0.000 0.450 37 I N 1.473 122.040 120.570 -0.005 0.000 3.783 37 I HA 0.140 4.310 4.170 0.000 0.000 0.310 37 I C 0.780 176.897 176.117 -0.000 0.000 1.274 37 I CA -0.038 61.258 61.300 -0.006 0.000 1.294 37 I CB -0.070 37.931 38.000 0.002 0.000 1.051 37 I HN 0.853 nan 8.210 nan 0.000 0.435 38 G N 0.649 109.454 108.800 0.010 0.000 2.719 38 G HA2 0.099 4.060 3.960 0.000 0.000 0.686 38 G HA3 0.099 4.060 3.960 0.000 0.000 0.686 38 G C 0.222 175.133 174.900 0.018 0.000 1.201 38 G CA -0.322 44.785 45.100 0.011 0.000 0.768 38 G HN 0.744 nan 8.290 nan 0.000 0.629 39 S N -0.506 115.206 115.700 0.020 0.000 4.035 39 S HA 0.271 4.742 4.470 0.000 0.000 0.339 39 S C 2.622 177.241 174.600 0.032 0.000 1.040 39 S CA 1.345 59.558 58.200 0.021 0.000 0.972 39 S CB -1.331 61.878 63.200 0.015 0.000 0.855 39 S HN 3.257 nan 8.310 nan 0.000 0.496 40 G N 0.690 109.516 108.800 0.043 0.000 2.205 40 G HA2 -0.338 3.622 3.960 0.000 0.000 0.269 40 G HA3 -0.338 3.622 3.960 0.000 0.000 0.269 40 G C -0.068 174.875 174.900 0.072 0.000 0.977 40 G CA 0.832 45.968 45.100 0.060 0.000 0.652 40 G HN 0.980 nan 8.290 nan 0.000 0.539 41 R N -0.224 120.314 120.500 0.063 0.000 2.297 41 R HA 0.588 4.928 4.340 0.000 0.000 0.308 41 R C -0.149 176.206 176.300 0.093 0.000 1.029 41 R CA -0.036 56.103 56.100 0.066 0.000 0.929 41 R CB 2.036 32.361 30.300 0.042 0.000 1.046 41 R HN 0.701 nan 8.270 nan 0.000 0.461 42 V N -1.048 118.936 119.914 0.117 0.000 2.711 42 V HA 0.464 4.585 4.120 0.000 0.000 0.304 42 V C -0.434 175.749 176.094 0.149 0.000 1.097 42 V CA -0.830 61.574 62.300 0.175 0.000 0.906 42 V CB 1.967 33.985 31.823 0.325 0.000 1.015 42 V HN 0.695 nan 8.190 nan 0.000 0.427 43 T N 3.352 117.988 114.554 0.136 0.000 2.929 43 T HA 0.758 5.109 4.350 0.000 0.000 0.284 43 T C -0.391 174.398 174.700 0.149 0.000 1.014 43 T CA -0.585 61.580 62.100 0.107 0.000 1.051 43 T CB 2.012 70.920 68.868 0.066 0.000 1.028 43 T HN 0.773 nan 8.240 nan 0.000 0.485 44 V N 2.801 122.777 119.914 0.104 0.000 2.531 44 V HA 0.516 4.636 4.120 0.000 0.000 0.301 44 V C -0.629 175.509 176.094 0.074 0.000 1.034 44 V CA -0.781 61.582 62.300 0.105 0.000 0.865 44 V CB 1.465 33.321 31.823 0.056 0.000 0.995 44 V HN 0.727 nan 8.190 nan 0.000 0.424 45 I N 5.960 126.577 120.570 0.079 0.000 2.433 45 I HA 0.735 4.905 4.170 0.000 0.000 0.292 45 I C -0.275 175.876 176.117 0.055 0.000 1.001 45 I CA -0.943 60.391 61.300 0.056 0.000 1.119 45 I CB 1.920 39.947 38.000 0.046 0.000 1.289 45 I HN 0.469 nan 8.210 nan 0.000 0.438 46 V N 2.968 122.908 119.914 0.044 0.000 3.126 46 V HA 0.782 4.902 4.120 0.000 0.000 0.314 46 V C -0.684 175.437 176.094 0.045 0.000 1.138 46 V CA -0.779 61.550 62.300 0.049 0.000 1.034 46 V CB 2.332 34.179 31.823 0.039 0.000 1.075 46 V HN 0.693 nan 8.190 nan 0.000 0.442 47 R N 0.387 120.923 120.500 0.061 0.000 2.651 47 R HA 0.921 5.261 4.340 0.000 0.000 0.278 47 R C -0.020 176.318 176.300 0.063 0.000 1.010 47 R CA 0.075 56.212 56.100 0.062 0.000 0.896 47 R CB 1.574 31.927 30.300 0.089 0.000 1.211 47 R HN 1.577 nan 8.270 nan 0.000 0.456 48 G N 1.020 109.849 108.800 0.048 0.000 2.336 48 G HA2 0.145 4.106 3.960 0.000 0.000 0.286 48 G HA3 0.145 4.106 3.960 0.000 0.000 0.286 48 G C -1.398 173.518 174.900 0.027 0.000 1.269 48 G CA -0.824 44.300 45.100 0.040 0.000 0.873 48 G HN 0.386 nan 8.290 nan 0.000 0.494 49 D N -1.150 119.262 120.400 0.019 0.000 2.349 49 D HA 0.315 4.955 4.640 0.000 0.000 0.239 49 D C 1.692 177.995 176.300 0.006 0.000 1.315 49 D CA 0.434 54.441 54.000 0.012 0.000 0.937 49 D CB 1.478 42.283 40.800 0.008 0.000 1.133 49 D HN 0.479 nan 8.370 nan 0.000 0.489 50 V N 0.608 120.522 119.914 0.000 0.000 2.283 50 V HA -0.198 3.922 4.120 0.000 0.000 0.243 50 V C 1.817 177.905 176.094 -0.010 0.000 1.039 50 V CA 2.463 64.758 62.300 -0.008 0.000 1.016 50 V CB -0.602 31.215 31.823 -0.010 0.000 0.650 50 V HN 0.664 nan 8.190 nan 0.000 0.449 51 S N -0.181 115.515 115.700 -0.007 0.000 2.481 51 S HA 0.081 4.551 4.470 0.000 0.000 0.231 51 S C 1.936 176.533 174.600 -0.005 0.000 0.996 51 S CA 0.961 59.156 58.200 -0.008 0.000 0.942 51 S CB -0.418 62.779 63.200 -0.006 0.000 0.768 51 S HN 0.744 nan 8.310 nan 0.000 0.520 52 G N 1.454 110.253 108.800 -0.001 0.000 2.408 52 G HA2 -0.015 3.945 3.960 0.000 0.000 0.213 52 G HA3 -0.015 3.945 3.960 0.000 0.000 0.213 52 G C 1.329 176.230 174.900 0.002 0.000 1.177 52 G CA 0.641 45.743 45.100 0.002 0.000 0.802 52 G HN 0.436 nan 8.290 nan 0.000 0.533 53 V N 0.444 120.359 119.914 0.002 0.000 2.720 53 V HA -0.170 3.950 4.120 0.000 0.000 0.256 53 V C 2.709 178.798 176.094 -0.009 0.000 1.082 53 V CA 1.879 64.179 62.300 0.000 0.000 1.101 53 V CB -0.196 31.627 31.823 0.000 0.000 0.693 53 V HN 0.381 nan 8.190 nan 0.000 0.479 54 Q N -0.264 119.528 119.800 -0.013 0.000 1.937 54 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 54 Q C 2.452 178.445 176.000 -0.013 0.000 0.977 54 Q CA 1.520 57.311 55.803 -0.019 0.000 0.836 54 Q CB -0.488 28.238 28.738 -0.021 0.000 0.899 54 Q HN 0.562 nan 8.270 nan 0.000 0.437 55 A N 0.607 123.421 122.820 -0.010 0.000 2.023 55 A HA -0.309 4.012 4.320 0.000 0.000 0.223 55 A C 2.115 179.695 177.584 -0.006 0.000 1.180 55 A CA 2.424 54.456 52.037 -0.007 0.000 0.659 55 A CB -0.880 18.117 19.000 -0.005 0.000 0.817 55 A HN 0.546 nan 8.150 nan 0.000 0.466 56 S N -1.514 114.183 115.700 -0.005 0.000 2.421 56 S HA 0.020 4.490 4.470 0.000 0.000 0.224 56 S C 1.619 176.217 174.600 -0.004 0.000 1.035 56 S CA 0.922 59.120 58.200 -0.003 0.000 0.953 56 S CB -0.543 62.658 63.200 0.001 0.000 0.810 56 S HN 0.251 nan 8.310 nan 0.000 0.497 57 V N 2.413 122.323 119.914 -0.005 0.000 2.626 57 V HA -0.097 4.024 4.120 0.000 0.000 0.252 57 V C 2.628 178.718 176.094 -0.007 0.000 1.067 57 V CA 1.713 64.010 62.300 -0.005 0.000 1.081 57 V CB -0.983 30.834 31.823 -0.010 0.000 0.686 57 V HN 0.509 nan 8.190 nan 0.000 0.468 58 S N 0.748 116.443 115.700 -0.009 0.000 2.380 58 S HA -0.157 4.314 4.470 0.000 0.000 0.213 58 S C 2.319 176.914 174.600 -0.008 0.000 1.037 58 S CA 1.386 59.580 58.200 -0.009 0.000 1.034 58 S CB -0.820 62.374 63.200 -0.010 0.000 1.022 58 S HN 0.617 nan 8.310 nan 0.000 0.418 59 A N 1.783 124.598 122.820 -0.008 0.000 1.894 59 A HA -0.177 4.144 4.320 0.000 0.000 0.220 59 A C 2.381 179.958 177.584 -0.011 0.000 1.237 59 A CA 2.430 54.461 52.037 -0.009 0.000 0.660 59 A CB -1.901 17.093 19.000 -0.009 0.000 0.835 59 A HN 0.607 nan 8.150 nan 0.000 0.461 60 G N -0.167 108.627 108.800 -0.011 0.000 2.624 60 G HA2 -0.348 3.612 3.960 0.000 0.000 0.221 60 G HA3 -0.348 3.612 3.960 0.000 0.000 0.221 60 G C 1.514 176.406 174.900 -0.014 0.000 1.169 60 G CA 1.476 46.568 45.100 -0.015 0.000 0.771 60 G HN 0.575 nan 8.290 nan 0.000 0.598 61 I N 0.165 120.729 120.570 -0.009 0.000 2.226 61 I HA -0.147 4.023 4.170 0.000 0.000 0.245 61 I C 2.760 178.872 176.117 -0.009 0.000 1.100 61 I CA 1.350 62.646 61.300 -0.007 0.000 1.374 61 I CB -0.319 37.680 38.000 -0.002 0.000 1.057 61 I HN 0.268 nan 8.210 nan 0.000 0.413 62 E N 0.792 120.987 120.200 -0.009 0.000 2.106 62 E HA -0.194 4.156 4.350 0.000 0.000 0.192 62 E C 2.342 178.935 176.600 -0.012 0.000 0.984 62 E CA 1.234 57.628 56.400 -0.009 0.000 0.806 62 E CB -0.050 29.645 29.700 -0.008 0.000 0.750 62 E HN 0.508 nan 8.360 nan 0.000 0.458 63 A N 1.175 123.985 122.820 -0.016 0.000 1.929 63 A HA -0.038 4.282 4.320 0.000 0.000 0.216 63 A C 2.317 179.886 177.584 -0.026 0.000 1.176 63 A CA 1.456 53.481 52.037 -0.021 0.000 0.628 63 A CB -0.421 18.564 19.000 -0.025 0.000 0.816 63 A HN 0.299 nan 8.150 nan 0.000 0.444 64 A N 0.492 123.296 122.820 -0.027 0.000 1.858 64 A HA -0.201 4.119 4.320 0.000 0.000 0.216 64 A C 1.948 179.519 177.584 -0.022 0.000 1.190 64 A CA 1.697 53.716 52.037 -0.031 0.000 0.617 64 A CB -0.667 18.317 19.000 -0.027 0.000 0.827 64 A HN 0.530 nan 8.150 nan 0.000 0.443 65 N N -0.366 118.326 118.700 -0.014 0.000 2.223 65 N HA -0.114 4.627 4.740 0.000 0.000 0.185 65 N C 1.679 177.184 175.510 -0.010 0.000 1.016 65 N CA 0.913 53.957 53.050 -0.009 0.000 0.863 65 N CB -0.344 38.139 38.487 -0.006 0.000 0.983 65 N HN 0.463 nan 8.380 nan 0.000 0.429 66 R N 0.619 121.112 120.500 -0.012 0.000 2.316 66 R HA 0.067 4.407 4.340 0.000 0.000 0.202 66 R C 0.165 176.457 176.300 -0.013 0.000 1.029 66 R CA -0.010 56.083 56.100 -0.011 0.000 1.018 66 R CB 0.155 30.448 30.300 -0.012 0.000 0.888 66 R HN -0.019 nan 8.270 nan 0.000 0.471 67 V N 2.500 122.404 119.914 -0.017 0.000 2.843 67 V HA -0.064 4.057 4.120 0.000 0.000 0.305 67 V C 0.828 176.916 176.094 -0.011 0.000 1.065 67 V CA -0.121 62.167 62.300 -0.019 0.000 1.116 67 V CB 0.916 32.721 31.823 -0.029 0.000 0.968 67 V HN 0.316 nan 8.190 nan 0.000 0.487 68 N N 3.837 122.532 118.700 -0.008 0.000 2.991 68 N HA 0.098 4.838 4.740 0.000 0.000 0.324 68 N C 0.940 176.451 175.510 0.001 0.000 1.208 68 N CA 0.935 53.983 53.050 -0.002 0.000 1.190 68 N CB 0.316 38.803 38.487 -0.000 0.000 1.443 68 N HN 1.064 nan 8.380 nan 0.000 0.542 69 G N -0.928 107.872 108.800 0.001 0.000 2.507 69 G HA2 -0.146 3.814 3.960 0.000 0.000 0.205 69 G HA3 -0.146 3.814 3.960 0.000 0.000 0.205 69 G C 0.392 175.294 174.900 0.003 0.000 0.996 69 G CA -0.407 44.697 45.100 0.005 0.000 0.776 69 G HN 0.548 nan 8.290 nan 0.000 0.532 70 G N 0.340 109.137 108.800 -0.004 0.000 2.299 70 G HA2 0.428 4.389 3.960 0.000 0.000 0.256 70 G HA3 0.428 4.389 3.960 0.000 0.000 0.256 70 G C -0.252 174.647 174.900 -0.001 0.000 1.259 70 G CA 0.221 45.316 45.100 -0.008 0.000 0.943 70 G HN 0.091 nan 8.290 nan 0.000 0.479 71 E N 2.643 122.845 120.200 0.003 0.000 2.873 71 E HA 0.159 4.510 4.350 0.000 0.000 0.232 71 E C -0.129 176.477 176.600 0.009 0.000 1.123 71 E CA -0.567 55.837 56.400 0.007 0.000 0.809 71 E CB 1.357 31.064 29.700 0.012 0.000 1.366 71 E HN 0.236 nan 8.360 nan 0.000 0.400 72 V N 5.408 125.325 119.914 0.006 0.000 2.452 72 V HA -0.061 4.059 4.120 0.000 0.000 0.286 72 V C 1.868 177.971 176.094 0.015 0.000 0.995 72 V CA 0.652 62.958 62.300 0.010 0.000 1.116 72 V CB 0.062 31.889 31.823 0.007 0.000 0.954 72 V HN 0.612 nan 8.190 nan 0.000 0.473 73 L N 3.796 125.031 121.223 0.019 0.000 2.121 73 L HA 0.108 4.448 4.340 0.000 0.000 0.200 73 L C 1.149 178.032 176.870 0.021 0.000 1.077 73 L CA 1.028 55.879 54.840 0.020 0.000 0.766 73 L CB -0.005 42.068 42.059 0.023 0.000 0.931 73 L HN 0.826 nan 8.230 nan 0.000 0.452 74 S N -2.250 113.466 115.700 0.026 0.000 2.661 74 S HA 0.698 5.168 4.470 0.000 0.000 0.285 74 S C -0.565 174.062 174.600 0.046 0.000 1.138 74 S CA -0.628 57.591 58.200 0.032 0.000 0.855 74 S CB 2.641 65.855 63.200 0.023 0.000 1.136 74 S HN -0.010 nan 8.310 nan 0.000 0.484 75 T N 0.829 115.425 114.554 0.069 0.000 3.097 75 T HA 0.686 5.036 4.350 0.000 0.000 0.332 75 T C -1.839 172.962 174.700 0.169 0.000 1.269 75 T CA -0.319 61.832 62.100 0.085 0.000 1.076 75 T CB 1.365 70.263 68.868 0.049 0.000 1.209 75 T HN 0.875 nan 8.240 nan 0.000 0.474 76 H N 0.818 119.890 119.070 0.003 0.000 2.967 76 H HA 0.781 5.337 4.556 0.000 0.000 0.318 76 H C -1.685 173.645 175.328 0.003 0.000 1.375 76 H CA -0.585 55.464 56.048 0.002 0.000 1.132 76 H CB 1.105 30.867 29.762 0.000 0.000 1.848 76 H HN 0.548 nan 8.280 nan 0.000 0.524 77 I N 2.923 123.269 120.570 -0.372 0.000 2.667 77 I HA 0.207 4.377 4.170 0.000 0.000 0.288 77 I C -1.246 174.767 176.117 -0.173 0.000 1.267 77 I CA -0.540 60.657 61.300 -0.171 0.000 1.055 77 I CB 1.608 39.522 38.000 -0.144 0.000 1.294 77 I HN 0.269 nan 8.210 nan 0.000 0.429 78 I N 4.158 124.719 120.570 -0.015 0.000 2.385 78 I HA 0.465 4.635 4.170 0.000 0.000 0.294 78 I C 1.169 177.281 176.117 -0.008 0.000 0.988 78 I CA 0.147 61.454 61.300 0.011 0.000 1.265 78 I CB 1.814 39.852 38.000 0.063 0.000 1.388 78 I HN 0.711 nan 8.210 nan 0.000 0.480 79 A N 5.929 128.742 122.820 -0.013 0.000 1.840 79 A HA 0.114 4.435 4.320 0.000 0.000 0.214 79 A C 1.172 178.756 177.584 -0.000 0.000 1.198 79 A CA 1.126 53.157 52.037 -0.011 0.000 0.608 79 A CB 0.054 19.045 19.000 -0.014 0.000 0.839 79 A HN 0.525 nan 8.150 nan 0.000 0.443 80 R N 0.355 120.857 120.500 0.004 0.000 2.724 80 R HA 0.288 4.629 4.340 0.000 0.000 0.284 80 R C -3.001 173.307 176.300 0.013 0.000 1.481 80 R CA -2.309 53.793 56.100 0.003 0.000 1.652 80 R CB 0.135 30.431 30.300 -0.006 0.000 1.175 80 R HN 0.379 nan 8.270 nan 0.000 0.613 81 P HA -0.016 nan 4.420 nan 0.000 0.271 81 P C 0.121 177.462 177.300 0.069 0.000 1.226 81 P CA -0.081 63.047 63.100 0.045 0.000 0.765 81 P CB 0.456 32.177 31.700 0.034 0.000 0.835 82 H N 3.255 122.309 119.070 -0.026 0.000 3.163 82 H HA -0.098 4.458 4.556 0.000 0.000 0.321 82 H C 1.136 176.433 175.328 -0.052 0.000 1.006 82 H CA 1.138 57.165 56.048 -0.036 0.000 1.344 82 H CB 0.609 30.342 29.762 -0.049 0.000 1.272 82 H HN 0.508 nan 8.280 nan 0.000 0.594 83 E N 3.354 123.765 120.200 0.352 0.000 2.028 83 E HA -0.227 4.123 4.350 0.000 0.000 0.191 83 E C 1.976 178.649 176.600 0.121 0.000 0.988 83 E CA 1.163 57.701 56.400 0.230 0.000 0.799 83 E CB -0.069 29.736 29.700 0.176 0.000 0.755 83 E HN 0.765 nan 8.360 nan 0.000 0.447 84 N N 0.690 119.424 118.700 0.057 0.000 2.133 84 N HA -0.242 4.498 4.740 0.000 0.000 0.193 84 N C 1.998 176.986 175.510 -0.870 0.000 1.012 84 N CA 0.671 53.240 53.050 -0.802 0.000 0.871 84 N CB -0.059 38.022 38.487 -0.676 0.000 1.011 84 N HN 0.031 nan 8.380 nan 0.000 0.435 85 L N 1.526 122.498 121.223 -0.419 0.000 2.079 85 L HA -0.159 4.181 4.340 0.000 0.000 0.210 85 L C 1.729 178.485 176.870 -0.189 0.000 1.081 85 L CA 1.727 56.402 54.840 -0.274 0.000 0.752 85 L CB -0.416 41.560 42.059 -0.139 0.000 0.896 85 L HN 0.261 nan 8.230 nan 0.000 0.433 86 E N -1.484 118.644 120.200 -0.119 0.000 2.268 86 E HA -0.202 4.148 4.350 0.000 0.000 0.195 86 E C 0.985 177.607 176.600 0.038 0.000 0.995 86 E CA 1.162 57.540 56.400 -0.036 0.000 0.836 86 E CB -0.177 29.525 29.700 0.004 0.000 0.763 86 E HN 0.818 nan 8.360 nan 0.000 0.491 87 Y N -2.415 117.872 120.300 -0.022 0.000 2.571 87 Y HA 0.366 4.917 4.550 0.001 0.000 0.275 87 Y C 1.008 176.894 175.900 -0.023 0.000 1.179 87 Y CA -0.331 57.757 58.100 -0.020 0.000 1.242 87 Y CB 0.082 38.537 38.460 -0.009 0.000 1.126 87 Y HN -0.207 nan 8.280 nan 0.000 0.524 88 V N -0.562 119.358 119.914 0.011 0.000 3.294 88 V HA 0.232 4.352 4.120 0.000 0.000 0.255 88 V C 0.279 176.357 176.094 -0.026 0.000 1.528 88 V CA -0.242 62.051 62.300 -0.012 0.000 1.086 88 V CB 0.594 32.351 31.823 -0.109 0.000 0.906 88 V HN 0.198 nan 8.190 nan 0.000 0.433 89 L N 1.799 122.996 121.223 -0.043 0.000 2.313 89 L HA 0.500 4.840 4.340 0.000 0.000 0.268 89 L C -2.121 174.732 176.870 -0.029 0.000 1.010 89 L CA -1.696 53.120 54.840 -0.039 0.000 0.814 89 L CB 2.174 44.203 42.059 -0.051 0.000 1.304 89 L HN -0.036 nan 8.230 nan 0.000 0.441 90 P HA 0.100 nan 4.420 nan 0.000 0.235 90 P C 0.710 177.992 177.300 -0.030 0.000 1.725 90 P CA 0.165 63.251 63.100 -0.024 0.000 0.894 90 P CB -0.396 31.289 31.700 -0.024 0.000 1.704 91 I N -2.164 118.377 120.570 -0.047 0.000 3.578 91 I HA 0.060 4.230 4.170 0.000 0.000 0.295 91 I C 1.527 177.566 176.117 -0.131 0.000 1.280 91 I CA -0.362 60.902 61.300 -0.060 0.000 1.347 91 I CB -0.546 37.422 38.000 -0.053 0.000 1.051 91 I HN -0.052 nan 8.210 nan 0.000 0.460 92 R N 1.353 121.750 120.500 -0.172 0.000 2.596 92 R HA 0.354 4.694 4.340 0.000 0.000 0.216 92 R C -0.767 175.348 176.300 -0.308 0.000 1.348 92 R CA -0.603 55.267 56.100 -0.385 0.000 1.009 92 R CB -0.237 29.886 30.300 -0.295 0.000 1.947 92 R HN 0.056 nan 8.270 nan 0.000 0.526 93 Y N -0.440 119.884 120.300 0.040 0.000 2.354 93 Y HA 0.318 4.868 4.550 0.000 0.000 0.322 93 Y C 0.733 176.656 175.900 0.039 0.000 1.253 93 Y CA -0.776 57.347 58.100 0.038 0.000 1.272 93 Y CB 1.866 40.346 38.460 0.033 0.000 1.255 93 Y HN 0.528 nan 8.280 nan 0.000 0.500 94 T N -0.921 113.759 114.554 0.210 0.000 2.548 94 T HA 0.228 4.578 4.350 0.000 0.000 0.214 94 T C 0.142 174.909 174.700 0.112 0.000 0.873 94 T CA -0.301 61.877 62.100 0.129 0.000 1.180 94 T CB 0.458 69.389 68.868 0.105 0.000 1.960 94 T HN 0.690 nan 8.240 nan 0.000 0.505 95 E N 0.364 120.616 120.200 0.087 0.000 5.142 95 E HA -0.310 4.040 4.350 0.000 0.000 0.169 95 E C 1.417 178.055 176.600 0.063 0.000 1.322 95 E CA 2.273 58.714 56.400 0.068 0.000 2.174 95 E CB -1.244 28.491 29.700 0.057 0.000 1.883 95 E HN 0.736 nan 8.360 nan 0.000 0.358 96 E N -0.164 120.076 120.200 0.066 0.000 2.021 96 E HA -0.188 4.162 4.350 0.000 0.000 0.200 96 E C 1.817 178.453 176.600 0.059 0.000 1.015 96 E CA 2.134 58.568 56.400 0.056 0.000 0.824 96 E CB -0.245 29.490 29.700 0.058 0.000 0.762 96 E HN 0.426 nan 8.360 nan 0.000 0.454 97 V N -0.418 119.537 119.914 0.069 0.000 3.544 97 V HA 0.060 4.180 4.120 0.000 0.000 0.304 97 V C 1.414 177.583 176.094 0.124 0.000 1.256 97 V CA 0.476 62.829 62.300 0.089 0.000 1.232 97 V CB -0.056 31.814 31.823 0.079 0.000 1.065 97 V HN 0.011 nan 8.190 nan 0.000 0.423 98 E N 1.490 121.747 120.200 0.095 0.000 2.077 98 E HA -0.183 4.167 4.350 0.000 0.000 0.193 98 E C 2.229 178.882 176.600 0.088 0.000 0.989 98 E CA 1.719 58.168 56.400 0.083 0.000 0.800 98 E CB -0.316 29.423 29.700 0.064 0.000 0.746 98 E HN 0.778 nan 8.360 nan 0.000 0.452 99 Q N -1.245 118.616 119.800 0.101 0.000 2.124 99 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 99 Q C 1.881 177.963 176.000 0.137 0.000 0.977 99 Q CA 1.211 57.075 55.803 0.101 0.000 0.850 99 Q CB -0.209 28.591 28.738 0.103 0.000 0.901 99 Q HN 0.276 nan 8.270 nan 0.000 0.429 100 F N 1.119 121.076 119.950 0.011 0.000 2.163 100 F HA -0.087 4.440 4.527 0.000 0.000 0.297 100 F C 2.434 178.239 175.800 0.008 0.000 1.094 100 F CA 1.061 59.067 58.000 0.009 0.000 1.290 100 F CB -0.050 38.955 39.000 0.009 0.000 1.017 100 F HN -0.099 nan 8.300 nan 0.000 0.483 101 R N 0.246 120.793 120.500 0.078 0.000 2.082 101 R HA -0.115 4.226 4.340 0.000 0.000 0.234 101 R C 0.718 176.981 176.300 -0.061 0.000 1.136 101 R CA 1.699 57.801 56.100 0.003 0.000 0.935 101 R CB -1.065 29.263 30.300 0.047 0.000 0.842 101 R HN 0.224 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.535 114.554 -0.032 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 102 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658