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_J 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 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 I N 1.079 121.666 120.570 0.028 0.000 3.275 3 I HA 0.294 4.464 4.170 0.001 0.000 0.345 3 I C 0.912 177.041 176.117 0.021 0.000 1.202 3 I CA 0.287 61.604 61.300 0.028 0.000 1.483 3 I CB -0.580 37.448 38.000 0.046 0.000 1.293 3 I HN 0.606 nan 8.210 nan 0.000 0.508 4 A N 5.461 128.289 122.820 0.014 0.000 2.630 4 A HA 0.130 4.450 4.320 0.001 0.000 0.231 4 A C 0.146 177.736 177.584 0.010 0.000 1.023 4 A CA 0.591 52.633 52.037 0.007 0.000 0.773 4 A CB 0.057 19.057 19.000 -0.000 0.000 0.923 4 A HN 1.257 nan 8.150 nan 0.000 0.497 5 V N 2.985 122.904 119.914 0.008 0.000 2.448 5 V HA 0.744 4.864 4.120 0.001 0.000 0.295 5 V C 0.440 176.542 176.094 0.013 0.000 1.025 5 V CA 0.411 62.718 62.300 0.012 0.000 0.859 5 V CB 1.518 33.348 31.823 0.012 0.000 0.988 5 V HN 1.529 nan 8.190 nan 0.000 0.431 6 G N 7.654 116.464 108.800 0.016 0.000 2.544 6 G HA2 0.704 4.664 3.960 0.001 0.000 0.313 6 G HA3 0.704 4.664 3.960 0.001 0.000 0.313 6 G C -0.810 174.107 174.900 0.029 0.000 1.316 6 G CA -0.730 44.379 45.100 0.015 0.000 0.944 6 G HN 1.076 nan 8.290 nan 0.000 0.489 7 M N 1.973 121.597 119.600 0.040 0.000 2.593 7 M HA 0.818 5.298 4.480 0.001 0.000 0.290 7 M C -1.698 174.632 176.300 0.049 0.000 1.244 7 M CA -1.223 54.105 55.300 0.048 0.000 0.857 7 M CB 2.942 35.575 32.600 0.054 0.000 1.738 7 M HN 0.452 nan 8.290 nan 0.000 0.461 8 I N 1.095 121.692 120.570 0.045 0.000 2.610 8 I HA 0.437 4.608 4.170 0.001 0.000 0.289 8 I C -1.361 174.781 176.117 0.042 0.000 1.163 8 I CA -0.104 61.219 61.300 0.040 0.000 1.044 8 I CB 2.325 40.339 38.000 0.024 0.000 1.251 8 I HN 1.066 nan 8.210 nan 0.000 0.424 9 E N 4.746 124.971 120.200 0.042 0.000 2.314 9 E HA 0.605 4.955 4.350 0.001 0.000 0.262 9 E C -1.112 175.510 176.600 0.037 0.000 1.093 9 E CA -0.218 56.208 56.400 0.044 0.000 0.908 9 E CB 1.641 31.364 29.700 0.038 0.000 1.091 9 E HN 0.654 nan 8.360 nan 0.000 0.425 10 T N 1.033 115.614 114.554 0.043 0.000 2.893 10 T HA 0.293 4.644 4.350 0.001 0.000 0.337 10 T C -1.711 173.018 174.700 0.047 0.000 1.587 10 T CA -0.686 61.435 62.100 0.034 0.000 1.066 10 T CB 1.024 69.902 68.868 0.017 0.000 1.414 10 T HN 0.459 nan 8.240 nan 0.000 0.488 11 R N 1.429 121.952 120.500 0.039 0.000 2.207 11 R HA 0.628 4.968 4.340 0.001 0.000 0.334 11 R C 0.187 176.519 176.300 0.052 0.000 1.013 11 R CA 1.035 57.163 56.100 0.046 0.000 0.858 11 R CB 0.619 30.940 30.300 0.034 0.000 1.094 11 R HN 1.161 nan 8.270 nan 0.000 0.457 12 G N 2.892 111.740 108.800 0.081 0.000 2.697 12 G HA2 -0.242 3.719 3.960 0.001 0.000 0.686 12 G HA3 -0.242 3.719 3.960 0.001 0.000 0.686 12 G C -0.534 174.449 174.900 0.138 0.000 1.179 12 G CA -0.414 44.746 45.100 0.100 0.000 0.765 12 G HN 0.560 nan 8.290 nan 0.000 0.649 13 F N 2.558 122.515 119.950 0.012 0.000 2.317 13 F HA 0.257 4.784 4.527 0.000 0.000 0.293 13 F C 0.023 175.802 175.800 -0.035 0.000 1.085 13 F CA 1.305 59.300 58.000 -0.009 0.000 1.390 13 F CB -0.228 38.764 39.000 -0.013 0.000 1.077 13 F HN 0.354 nan 8.300 nan 0.000 0.517 14 P HA -0.106 nan 4.420 nan 0.000 0.220 14 P C 1.264 178.454 177.300 -0.183 0.000 1.148 14 P CA 1.997 65.013 63.100 -0.140 0.000 0.803 14 P CB -0.190 31.509 31.700 -0.002 0.000 0.782 15 A N -0.989 121.757 122.820 -0.123 0.000 2.021 15 A HA -0.037 4.283 4.320 0.001 0.000 0.216 15 A C 2.237 179.739 177.584 -0.136 0.000 1.163 15 A CA 0.898 52.876 52.037 -0.099 0.000 0.676 15 A CB -1.367 17.607 19.000 -0.043 0.000 0.818 15 A HN 0.112 nan 8.150 nan 0.000 0.453 16 V N -0.393 119.401 119.914 -0.200 0.000 2.719 16 V HA -0.114 4.006 4.120 0.001 0.000 0.252 16 V C 2.334 178.251 176.094 -0.295 0.000 1.065 16 V CA 1.781 63.962 62.300 -0.198 0.000 1.086 16 V CB 0.005 31.731 31.823 -0.160 0.000 0.700 16 V HN 0.330 nan 8.190 nan 0.000 0.467 17 V N 0.114 119.744 119.914 -0.473 0.000 2.379 17 V HA -0.139 3.981 4.120 0.001 0.000 0.245 17 V C 2.521 178.477 176.094 -0.231 0.000 1.044 17 V CA 2.030 64.066 62.300 -0.439 0.000 1.036 17 V CB -0.601 30.884 31.823 -0.564 0.000 0.664 17 V HN 0.631 nan 8.190 nan 0.000 0.453 18 E N 1.093 121.181 120.200 -0.187 0.000 2.204 18 E HA -0.129 4.221 4.350 0.001 0.000 0.194 18 E C 2.013 178.562 176.600 -0.085 0.000 0.989 18 E CA 1.506 57.839 56.400 -0.112 0.000 0.824 18 E CB -0.355 29.291 29.700 -0.090 0.000 0.756 18 E HN 0.509 nan 8.360 nan 0.000 0.477 19 A N 0.592 123.358 122.820 -0.092 0.000 1.897 19 A HA 0.114 4.434 4.320 0.001 0.000 0.215 19 A C 2.414 179.968 177.584 -0.050 0.000 1.181 19 A CA 1.667 53.669 52.037 -0.058 0.000 0.620 19 A CB -0.823 18.147 19.000 -0.049 0.000 0.821 19 A HN 0.359 nan 8.150 nan 0.000 0.443 20 A N -0.215 122.563 122.820 -0.071 0.000 1.930 20 A HA -0.142 4.179 4.320 0.001 0.000 0.217 20 A C 1.807 179.365 177.584 -0.044 0.000 1.175 20 A CA 1.984 53.990 52.037 -0.051 0.000 0.627 20 A CB -0.607 18.349 19.000 -0.073 0.000 0.815 20 A HN 0.485 nan 8.150 nan 0.000 0.443 21 D N -0.673 119.691 120.400 -0.059 0.000 2.219 21 D HA -0.060 4.580 4.640 0.001 0.000 0.205 21 D C 2.094 178.376 176.300 -0.030 0.000 0.970 21 D CA 1.426 55.400 54.000 -0.044 0.000 0.851 21 D CB 0.116 40.885 40.800 -0.052 0.000 0.943 21 D HN 0.374 nan 8.370 nan 0.000 0.488 22 S N -0.632 115.050 115.700 -0.031 0.000 2.329 22 S HA -0.102 4.368 4.470 0.001 0.000 0.215 22 S C 2.033 176.625 174.600 -0.014 0.000 1.031 22 S CA 0.926 59.114 58.200 -0.021 0.000 0.985 22 S CB -0.282 62.905 63.200 -0.023 0.000 0.917 22 S HN 0.280 nan 8.310 nan 0.000 0.441 23 M N 1.011 120.604 119.600 -0.012 0.000 2.113 23 M HA -0.144 4.337 4.480 0.001 0.000 0.255 23 M C 2.227 178.528 176.300 0.001 0.000 1.073 23 M CA 1.394 56.692 55.300 -0.004 0.000 1.091 23 M CB -0.827 31.774 32.600 0.001 0.000 1.309 23 M HN 0.207 nan 8.290 nan 0.000 0.407 24 V N 0.144 120.059 119.914 0.001 0.000 2.913 24 V HA -0.216 3.905 4.120 0.001 0.000 0.260 24 V C 1.991 178.086 176.094 0.002 0.000 1.098 24 V CA 1.807 64.110 62.300 0.005 0.000 1.121 24 V CB -0.422 31.405 31.823 0.006 0.000 0.714 24 V HN 0.443 nan 8.190 nan 0.000 0.487 25 K N -0.377 120.021 120.400 -0.003 0.000 2.214 25 K HA 0.252 4.572 4.320 0.001 0.000 0.201 25 K C 2.125 178.723 176.600 -0.003 0.000 1.049 25 K CA 0.919 57.203 56.287 -0.004 0.000 0.978 25 K CB -0.173 32.322 32.500 -0.008 0.000 0.842 25 K HN 0.400 nan 8.250 nan 0.000 0.474 26 A N 1.360 124.177 122.820 -0.004 0.000 2.172 26 A HA 0.148 4.468 4.320 0.001 0.000 0.216 26 A C 0.880 178.463 177.584 -0.002 0.000 1.154 26 A CA 1.340 53.375 52.037 -0.004 0.000 0.701 26 A CB -0.153 18.844 19.000 -0.005 0.000 0.789 26 A HN 0.317 nan 8.150 nan 0.000 0.465 27 A N -1.711 121.110 122.820 0.001 0.000 2.515 27 A HA 0.665 4.986 4.320 0.001 0.000 0.299 27 A C -0.532 177.056 177.584 0.006 0.000 1.179 27 A CA -0.747 51.291 52.037 0.003 0.000 0.656 27 A CB 0.450 19.452 19.000 0.003 0.000 1.306 27 A HN 0.003 nan 8.150 nan 0.000 0.459 28 R N 0.951 121.456 120.500 0.008 0.000 4.496 28 R HA 0.304 4.644 4.340 0.001 0.000 0.211 28 R C -0.285 176.026 176.300 0.019 0.000 1.738 28 R CA 0.268 56.375 56.100 0.011 0.000 1.528 28 R CB -0.781 29.525 30.300 0.010 0.000 1.414 28 R HN 0.730 nan 8.270 nan 0.000 0.812 29 V N -2.213 117.714 119.914 0.021 0.000 2.715 29 V HA 0.568 4.689 4.120 0.001 0.000 0.310 29 V C 0.140 176.259 176.094 0.041 0.000 1.054 29 V CA -0.727 61.592 62.300 0.032 0.000 0.928 29 V CB 2.276 34.115 31.823 0.027 0.000 1.007 29 V HN 0.099 nan 8.190 nan 0.000 0.437 30 T N 5.778 120.370 114.554 0.064 0.000 2.749 30 T HA 0.473 4.824 4.350 0.001 0.000 0.287 30 T C -0.321 174.434 174.700 0.091 0.000 0.970 30 T CA -0.109 62.039 62.100 0.079 0.000 0.980 30 T CB 0.952 69.889 68.868 0.115 0.000 0.924 30 T HN 0.845 nan 8.240 nan 0.000 0.456 31 L N 6.914 128.182 121.223 0.074 0.000 2.530 31 L HA 0.182 4.522 4.340 0.001 0.000 0.273 31 L C 1.299 178.234 176.870 0.108 0.000 1.141 31 L CA 0.314 55.200 54.840 0.076 0.000 0.905 31 L CB 0.069 42.162 42.059 0.057 0.000 1.202 31 L HN 0.573 nan 8.230 nan 0.000 0.473 32 V N 2.886 122.867 119.914 0.112 0.000 2.725 32 V HA 0.636 4.757 4.120 0.001 0.000 0.247 32 V C 0.906 177.069 176.094 0.115 0.000 1.058 32 V CA 0.931 63.307 62.300 0.128 0.000 1.080 32 V CB -0.813 31.049 31.823 0.066 0.000 0.713 32 V HN 0.993 nan 8.190 nan 0.000 0.465 33 G N -0.573 108.296 108.800 0.115 0.000 2.328 33 G HA2 0.444 4.405 3.960 0.001 0.000 0.295 33 G HA3 0.444 4.405 3.960 0.001 0.000 0.295 33 G C -1.886 173.132 174.900 0.196 0.000 1.413 33 G CA -0.281 44.907 45.100 0.146 0.000 0.817 33 G HN 1.035 nan 8.290 nan 0.000 0.546 34 Y N -0.124 120.211 120.300 0.059 0.000 2.391 34 Y HA 0.847 5.397 4.550 0.000 0.000 0.341 34 Y C -0.672 175.266 175.900 0.064 0.000 0.965 34 Y CA -1.269 56.871 58.100 0.066 0.000 1.067 34 Y CB 2.532 41.052 38.460 0.100 0.000 1.199 34 Y HN 0.591 nan 8.280 nan 0.000 0.450 35 E N 3.599 123.754 120.200 -0.074 0.000 2.183 35 E HA 0.424 4.774 4.350 0.001 0.000 0.271 35 E C -1.645 174.876 176.600 -0.131 0.000 0.919 35 E CA -0.851 55.446 56.400 -0.171 0.000 0.781 35 E CB 1.305 30.969 29.700 -0.060 0.000 1.140 35 E HN 0.687 nan 8.360 nan 0.000 0.402 36 K N 4.534 124.823 120.400 -0.184 0.000 2.293 36 K HA 0.323 4.643 4.320 0.001 0.000 0.267 36 K C 0.035 176.610 176.600 -0.042 0.000 1.010 36 K CA -0.317 55.925 56.287 -0.075 0.000 0.875 36 K CB 1.098 33.536 32.500 -0.102 0.000 1.106 36 K HN 0.443 nan 8.250 nan 0.000 0.450 37 I N 1.489 122.055 120.570 -0.007 0.000 3.783 37 I HA 0.134 4.304 4.170 0.001 0.000 0.310 37 I C 0.785 176.901 176.117 -0.002 0.000 1.274 37 I CA -0.034 61.261 61.300 -0.008 0.000 1.294 37 I CB -0.130 37.870 38.000 0.000 0.000 1.051 37 I HN 0.852 nan 8.210 nan 0.000 0.435 38 G N 0.622 109.426 108.800 0.008 0.000 2.719 38 G HA2 0.103 4.063 3.960 0.001 0.000 0.686 38 G HA3 0.103 4.063 3.960 0.001 0.000 0.686 38 G C 0.220 175.130 174.900 0.017 0.000 1.201 38 G CA -0.330 44.775 45.100 0.010 0.000 0.768 38 G HN 0.728 nan 8.290 nan 0.000 0.629 39 S N -0.450 115.261 115.700 0.019 0.000 4.035 39 S HA 0.272 4.743 4.470 0.001 0.000 0.339 39 S C 2.622 177.240 174.600 0.031 0.000 1.040 39 S CA 1.348 59.560 58.200 0.020 0.000 0.972 39 S CB -1.332 61.876 63.200 0.015 0.000 0.855 39 S HN 3.258 nan 8.310 nan 0.000 0.496 40 G N 0.674 109.499 108.800 0.042 0.000 2.196 40 G HA2 -0.338 3.623 3.960 0.001 0.000 0.268 40 G HA3 -0.338 3.623 3.960 0.001 0.000 0.268 40 G C -0.074 174.868 174.900 0.071 0.000 0.975 40 G CA 0.814 45.949 45.100 0.059 0.000 0.648 40 G HN 0.982 nan 8.290 nan 0.000 0.538 41 R N -0.202 120.336 120.500 0.062 0.000 2.297 41 R HA 0.590 4.931 4.340 0.001 0.000 0.308 41 R C -0.151 176.204 176.300 0.092 0.000 1.029 41 R CA -0.030 56.109 56.100 0.065 0.000 0.929 41 R CB 2.035 32.359 30.300 0.041 0.000 1.046 41 R HN 0.715 nan 8.270 nan 0.000 0.461 42 V N -1.085 118.899 119.914 0.116 0.000 2.711 42 V HA 0.461 4.581 4.120 0.001 0.000 0.304 42 V C -0.446 175.737 176.094 0.149 0.000 1.097 42 V CA -0.835 61.569 62.300 0.173 0.000 0.906 42 V CB 1.969 33.988 31.823 0.326 0.000 1.015 42 V HN 0.700 nan 8.190 nan 0.000 0.427 43 T N 3.350 117.985 114.554 0.135 0.000 2.929 43 T HA 0.755 5.105 4.350 0.001 0.000 0.284 43 T C -0.383 174.405 174.700 0.147 0.000 1.014 43 T CA -0.582 61.582 62.100 0.107 0.000 1.051 43 T CB 2.009 70.917 68.868 0.066 0.000 1.028 43 T HN 0.771 nan 8.240 nan 0.000 0.485 44 V N 2.852 122.828 119.914 0.103 0.000 2.531 44 V HA 0.513 4.633 4.120 0.001 0.000 0.301 44 V C -0.603 175.534 176.094 0.073 0.000 1.034 44 V CA -0.779 61.583 62.300 0.103 0.000 0.865 44 V CB 1.440 33.295 31.823 0.053 0.000 0.995 44 V HN 0.726 nan 8.190 nan 0.000 0.424 45 I N 6.009 126.626 120.570 0.077 0.000 2.433 45 I HA 0.727 4.897 4.170 0.001 0.000 0.292 45 I C -0.263 175.886 176.117 0.054 0.000 1.001 45 I CA -0.926 60.407 61.300 0.056 0.000 1.119 45 I CB 1.902 39.929 38.000 0.045 0.000 1.289 45 I HN 0.470 nan 8.210 nan 0.000 0.438 46 V N 3.034 122.974 119.914 0.044 0.000 3.126 46 V HA 0.782 4.902 4.120 0.001 0.000 0.314 46 V C -0.675 175.446 176.094 0.044 0.000 1.138 46 V CA -0.782 61.547 62.300 0.048 0.000 1.034 46 V CB 2.333 34.179 31.823 0.038 0.000 1.075 46 V HN 0.688 nan 8.190 nan 0.000 0.442 47 R N 0.369 120.905 120.500 0.060 0.000 2.673 47 R HA 0.921 5.261 4.340 0.001 0.000 0.281 47 R C -0.017 176.321 176.300 0.063 0.000 0.991 47 R CA 0.078 56.214 56.100 0.061 0.000 0.896 47 R CB 1.571 31.924 30.300 0.088 0.000 1.201 47 R HN 1.569 nan 8.270 nan 0.000 0.457 48 G N 1.018 109.847 108.800 0.048 0.000 2.335 48 G HA2 0.150 4.110 3.960 0.001 0.000 0.291 48 G HA3 0.150 4.110 3.960 0.001 0.000 0.291 48 G C -1.422 173.495 174.900 0.027 0.000 1.261 48 G CA -0.818 44.306 45.100 0.040 0.000 0.871 48 G HN 0.385 nan 8.290 nan 0.000 0.491 49 D N -1.101 119.311 120.400 0.019 0.000 2.372 49 D HA 0.321 4.961 4.640 0.001 0.000 0.243 49 D C 1.679 177.982 176.300 0.006 0.000 1.297 49 D CA 0.400 54.407 54.000 0.012 0.000 0.958 49 D CB 1.595 42.400 40.800 0.008 0.000 1.114 49 D HN 0.470 nan 8.370 nan 0.000 0.496 50 V N 0.678 120.593 119.914 0.000 0.000 2.307 50 V HA -0.202 3.918 4.120 0.001 0.000 0.245 50 V C 1.804 177.892 176.094 -0.010 0.000 1.045 50 V CA 2.483 64.779 62.300 -0.008 0.000 1.024 50 V CB -0.588 31.229 31.823 -0.010 0.000 0.651 50 V HN 0.664 nan 8.190 nan 0.000 0.449 51 S N -0.178 115.518 115.700 -0.007 0.000 2.481 51 S HA 0.081 4.551 4.470 0.001 0.000 0.231 51 S C 1.955 176.552 174.600 -0.005 0.000 0.996 51 S CA 0.951 59.146 58.200 -0.007 0.000 0.942 51 S CB -0.441 62.756 63.200 -0.006 0.000 0.768 51 S HN 0.736 nan 8.310 nan 0.000 0.520 52 G N 1.511 110.311 108.800 -0.001 0.000 2.395 52 G HA2 -0.027 3.933 3.960 0.001 0.000 0.214 52 G HA3 -0.027 3.933 3.960 0.001 0.000 0.214 52 G C 1.338 176.239 174.900 0.002 0.000 1.177 52 G CA 0.665 45.766 45.100 0.002 0.000 0.794 52 G HN 0.434 nan 8.290 nan 0.000 0.532 53 V N 0.444 120.359 119.914 0.002 0.000 2.720 53 V HA -0.178 3.942 4.120 0.001 0.000 0.256 53 V C 2.720 178.809 176.094 -0.008 0.000 1.082 53 V CA 1.916 64.216 62.300 0.000 0.000 1.101 53 V CB -0.212 31.611 31.823 0.001 0.000 0.693 53 V HN 0.388 nan 8.190 nan 0.000 0.479 54 Q N -0.329 119.463 119.800 -0.013 0.000 1.937 54 Q HA -0.045 4.295 4.340 0.001 0.000 0.198 54 Q C 2.457 178.450 176.000 -0.013 0.000 0.977 54 Q CA 1.507 57.298 55.803 -0.019 0.000 0.836 54 Q CB -0.476 28.249 28.738 -0.020 0.000 0.899 54 Q HN 0.568 nan 8.270 nan 0.000 0.437 55 A N 0.633 123.447 122.820 -0.010 0.000 2.023 55 A HA -0.308 4.013 4.320 0.001 0.000 0.223 55 A C 2.124 179.704 177.584 -0.006 0.000 1.180 55 A CA 2.428 54.461 52.037 -0.007 0.000 0.659 55 A CB -0.883 18.114 19.000 -0.005 0.000 0.817 55 A HN 0.546 nan 8.150 nan 0.000 0.466 56 S N -1.465 114.232 115.700 -0.005 0.000 2.421 56 S HA 0.015 4.486 4.470 0.001 0.000 0.224 56 S C 1.628 176.225 174.600 -0.004 0.000 1.035 56 S CA 0.937 59.135 58.200 -0.003 0.000 0.953 56 S CB -0.550 62.651 63.200 0.001 0.000 0.810 56 S HN 0.250 nan 8.310 nan 0.000 0.497 57 V N 2.401 122.312 119.914 -0.005 0.000 2.626 57 V HA -0.101 4.019 4.120 0.001 0.000 0.252 57 V C 2.643 178.733 176.094 -0.006 0.000 1.067 57 V CA 1.730 64.028 62.300 -0.005 0.000 1.081 57 V CB -0.988 30.829 31.823 -0.009 0.000 0.686 57 V HN 0.511 nan 8.190 nan 0.000 0.468 58 S N 0.752 116.447 115.700 -0.009 0.000 2.380 58 S HA -0.165 4.305 4.470 0.001 0.000 0.213 58 S C 2.316 176.912 174.600 -0.008 0.000 1.037 58 S CA 1.410 59.605 58.200 -0.008 0.000 1.034 58 S CB -0.822 62.372 63.200 -0.009 0.000 1.022 58 S HN 0.619 nan 8.310 nan 0.000 0.418 59 A N 1.789 124.604 122.820 -0.008 0.000 1.894 59 A HA -0.168 4.152 4.320 0.001 0.000 0.220 59 A C 2.383 179.960 177.584 -0.011 0.000 1.237 59 A CA 2.410 54.442 52.037 -0.009 0.000 0.660 59 A CB -1.896 17.099 19.000 -0.009 0.000 0.835 59 A HN 0.603 nan 8.150 nan 0.000 0.461 60 G N -0.126 108.667 108.800 -0.011 0.000 2.624 60 G HA2 -0.349 3.612 3.960 0.001 0.000 0.221 60 G HA3 -0.349 3.612 3.960 0.001 0.000 0.221 60 G C 1.512 176.404 174.900 -0.014 0.000 1.169 60 G CA 1.477 46.568 45.100 -0.014 0.000 0.771 60 G HN 0.574 nan 8.290 nan 0.000 0.598 61 I N 0.174 120.739 120.570 -0.009 0.000 2.226 61 I HA -0.146 4.025 4.170 0.001 0.000 0.245 61 I C 2.754 178.866 176.117 -0.008 0.000 1.100 61 I CA 1.334 62.630 61.300 -0.006 0.000 1.374 61 I CB -0.308 37.691 38.000 -0.002 0.000 1.057 61 I HN 0.272 nan 8.210 nan 0.000 0.413 62 E N 0.794 120.989 120.200 -0.009 0.000 2.106 62 E HA -0.181 4.169 4.350 0.001 0.000 0.192 62 E C 2.349 178.942 176.600 -0.012 0.000 0.984 62 E CA 1.189 57.584 56.400 -0.009 0.000 0.806 62 E CB -0.038 29.657 29.700 -0.008 0.000 0.750 62 E HN 0.503 nan 8.360 nan 0.000 0.458 63 A N 1.196 124.007 122.820 -0.016 0.000 1.929 63 A HA -0.041 4.280 4.320 0.001 0.000 0.216 63 A C 2.318 179.887 177.584 -0.026 0.000 1.176 63 A CA 1.457 53.481 52.037 -0.021 0.000 0.628 63 A CB -0.422 18.564 19.000 -0.024 0.000 0.816 63 A HN 0.298 nan 8.150 nan 0.000 0.444 64 A N 0.500 123.304 122.820 -0.026 0.000 1.858 64 A HA -0.203 4.117 4.320 0.001 0.000 0.216 64 A C 1.948 179.520 177.584 -0.021 0.000 1.190 64 A CA 1.704 53.723 52.037 -0.030 0.000 0.617 64 A CB -0.664 18.320 19.000 -0.027 0.000 0.827 64 A HN 0.532 nan 8.150 nan 0.000 0.443 65 N N -0.373 118.318 118.700 -0.014 0.000 2.223 65 N HA -0.110 4.630 4.740 0.001 0.000 0.185 65 N C 1.665 177.170 175.510 -0.009 0.000 1.016 65 N CA 0.902 53.947 53.050 -0.009 0.000 0.863 65 N CB -0.339 38.145 38.487 -0.005 0.000 0.983 65 N HN 0.464 nan 8.380 nan 0.000 0.429 66 R N 0.625 121.118 120.500 -0.012 0.000 2.316 66 R HA 0.074 4.414 4.340 0.001 0.000 0.202 66 R C 0.135 176.428 176.300 -0.012 0.000 1.029 66 R CA -0.020 56.073 56.100 -0.011 0.000 1.018 66 R CB 0.175 30.468 30.300 -0.011 0.000 0.888 66 R HN -0.022 nan 8.270 nan 0.000 0.471 67 V N 2.435 122.339 119.914 -0.016 0.000 2.811 67 V HA -0.055 4.065 4.120 0.001 0.000 0.302 67 V C 0.837 176.925 176.094 -0.010 0.000 1.063 67 V CA -0.182 62.107 62.300 -0.018 0.000 1.088 67 V CB 0.981 32.788 31.823 -0.028 0.000 0.982 67 V HN 0.309 nan 8.190 nan 0.000 0.485 68 N N 3.843 122.538 118.700 -0.008 0.000 3.063 68 N HA 0.088 4.828 4.740 0.001 0.000 0.327 68 N C 0.947 176.458 175.510 0.002 0.000 1.225 68 N CA 0.940 53.989 53.050 -0.002 0.000 1.184 68 N CB 0.299 38.786 38.487 0.000 0.000 1.438 68 N HN 1.064 nan 8.380 nan 0.000 0.555 69 G N -0.983 107.818 108.800 0.001 0.000 2.507 69 G HA2 -0.145 3.816 3.960 0.001 0.000 0.205 69 G HA3 -0.145 3.816 3.960 0.001 0.000 0.205 69 G C 0.390 175.292 174.900 0.004 0.000 0.996 69 G CA -0.402 44.702 45.100 0.006 0.000 0.776 69 G HN 0.543 nan 8.290 nan 0.000 0.532 70 G N 0.330 109.129 108.800 -0.003 0.000 2.299 70 G HA2 0.431 4.391 3.960 0.001 0.000 0.256 70 G HA3 0.431 4.391 3.960 0.001 0.000 0.256 70 G C -0.249 174.651 174.900 -0.000 0.000 1.259 70 G CA 0.216 45.312 45.100 -0.007 0.000 0.943 70 G HN 0.089 nan 8.290 nan 0.000 0.479 71 E N 2.647 122.849 120.200 0.004 0.000 2.873 71 E HA 0.153 4.503 4.350 0.001 0.000 0.232 71 E C -0.109 176.497 176.600 0.010 0.000 1.123 71 E CA -0.569 55.836 56.400 0.008 0.000 0.809 71 E CB 1.338 31.046 29.700 0.013 0.000 1.366 71 E HN 0.238 nan 8.360 nan 0.000 0.400 72 V N 5.377 125.295 119.914 0.007 0.000 2.452 72 V HA -0.075 4.045 4.120 0.001 0.000 0.286 72 V C 1.882 177.985 176.094 0.015 0.000 0.995 72 V CA 0.682 62.988 62.300 0.010 0.000 1.116 72 V CB -0.043 31.784 31.823 0.008 0.000 0.954 72 V HN 0.604 nan 8.190 nan 0.000 0.473 73 L N 3.794 125.029 121.223 0.020 0.000 2.071 73 L HA 0.095 4.435 4.340 0.001 0.000 0.201 73 L C 1.175 178.057 176.870 0.021 0.000 1.076 73 L CA 1.061 55.913 54.840 0.020 0.000 0.755 73 L CB -0.043 42.030 42.059 0.023 0.000 0.915 73 L HN 0.822 nan 8.230 nan 0.000 0.445 74 S N -2.272 113.443 115.700 0.026 0.000 2.661 74 S HA 0.707 5.178 4.470 0.001 0.000 0.285 74 S C -0.557 174.070 174.600 0.045 0.000 1.138 74 S CA -0.634 57.585 58.200 0.032 0.000 0.855 74 S CB 2.612 65.826 63.200 0.023 0.000 1.136 74 S HN 0.001 nan 8.310 nan 0.000 0.484 75 T N 0.775 115.370 114.554 0.069 0.000 3.097 75 T HA 0.677 5.028 4.350 0.001 0.000 0.332 75 T C -1.836 172.966 174.700 0.170 0.000 1.269 75 T CA -0.325 61.826 62.100 0.086 0.000 1.076 75 T CB 1.360 70.258 68.868 0.051 0.000 1.209 75 T HN 0.876 nan 8.240 nan 0.000 0.474 76 H N 0.812 119.884 119.070 0.003 0.000 2.967 76 H HA 0.787 5.343 4.556 0.000 0.000 0.318 76 H C -1.688 173.642 175.328 0.003 0.000 1.375 76 H CA -0.589 55.460 56.048 0.002 0.000 1.132 76 H CB 1.104 30.866 29.762 0.000 0.000 1.848 76 H HN 0.552 nan 8.280 nan 0.000 0.524 77 I N 2.854 123.212 120.570 -0.353 0.000 2.702 77 I HA 0.202 4.373 4.170 0.001 0.000 0.287 77 I C -1.275 174.738 176.117 -0.174 0.000 1.342 77 I CA -0.527 60.673 61.300 -0.166 0.000 1.063 77 I CB 1.581 39.497 38.000 -0.140 0.000 1.331 77 I HN 0.262 nan 8.210 nan 0.000 0.427 78 I N 4.143 124.701 120.570 -0.019 0.000 2.392 78 I HA 0.475 4.645 4.170 0.001 0.000 0.295 78 I C 1.163 177.275 176.117 -0.009 0.000 0.985 78 I CA 0.140 61.445 61.300 0.008 0.000 1.221 78 I CB 1.813 39.850 38.000 0.061 0.000 1.366 78 I HN 0.713 nan 8.210 nan 0.000 0.467 79 A N 5.999 128.810 122.820 -0.014 0.000 1.840 79 A HA 0.110 4.430 4.320 0.001 0.000 0.214 79 A C 1.164 178.748 177.584 -0.001 0.000 1.198 79 A CA 1.128 53.157 52.037 -0.012 0.000 0.608 79 A CB 0.046 19.037 19.000 -0.015 0.000 0.839 79 A HN 0.525 nan 8.150 nan 0.000 0.443 80 R N 0.403 120.905 120.500 0.003 0.000 2.724 80 R HA 0.290 4.631 4.340 0.001 0.000 0.284 80 R C -2.978 173.329 176.300 0.013 0.000 1.481 80 R CA -2.316 53.785 56.100 0.003 0.000 1.652 80 R CB 0.105 30.401 30.300 -0.006 0.000 1.175 80 R HN 0.391 nan 8.270 nan 0.000 0.613 81 P HA -0.015 nan 4.420 nan 0.000 0.271 81 P C 0.106 177.448 177.300 0.070 0.000 1.226 81 P CA -0.094 63.034 63.100 0.046 0.000 0.765 81 P CB 0.484 32.205 31.700 0.035 0.000 0.835 82 H N 3.219 122.274 119.070 -0.024 0.000 3.134 82 H HA -0.092 4.464 4.556 0.001 0.000 0.326 82 H C 1.144 176.442 175.328 -0.049 0.000 1.017 82 H CA 1.124 57.152 56.048 -0.034 0.000 1.359 82 H CB 0.612 30.346 29.762 -0.047 0.000 1.300 82 H HN 0.507 nan 8.280 nan 0.000 0.596 83 E N 3.363 123.787 120.200 0.375 0.000 2.028 83 E HA -0.228 4.122 4.350 0.001 0.000 0.191 83 E C 1.976 178.652 176.600 0.126 0.000 0.988 83 E CA 1.171 57.715 56.400 0.240 0.000 0.799 83 E CB -0.072 29.741 29.700 0.188 0.000 0.755 83 E HN 0.768 nan 8.360 nan 0.000 0.447 84 N N 0.694 119.423 118.700 0.048 0.000 2.096 84 N HA -0.246 4.494 4.740 0.001 0.000 0.195 84 N C 2.010 177.000 175.510 -0.867 0.000 1.017 84 N CA 0.714 53.275 53.050 -0.816 0.000 0.870 84 N CB -0.068 38.011 38.487 -0.680 0.000 1.024 84 N HN 0.031 nan 8.380 nan 0.000 0.434 85 L N 1.557 122.526 121.223 -0.422 0.000 2.081 85 L HA -0.178 4.163 4.340 0.001 0.000 0.212 85 L C 1.750 178.504 176.870 -0.193 0.000 1.080 85 L CA 1.754 56.428 54.840 -0.276 0.000 0.754 85 L CB -0.447 41.529 42.059 -0.138 0.000 0.893 85 L HN 0.269 nan 8.230 nan 0.000 0.433 86 E N -1.494 118.634 120.200 -0.119 0.000 2.268 86 E HA -0.207 4.143 4.350 0.001 0.000 0.195 86 E C 1.000 177.624 176.600 0.040 0.000 0.995 86 E CA 1.201 57.581 56.400 -0.034 0.000 0.836 86 E CB -0.193 29.512 29.700 0.007 0.000 0.763 86 E HN 0.826 nan 8.360 nan 0.000 0.491 87 Y N -2.442 117.844 120.300 -0.023 0.000 2.625 87 Y HA 0.369 4.920 4.550 0.001 0.000 0.285 87 Y C 0.991 176.877 175.900 -0.024 0.000 1.168 87 Y CA -0.335 57.753 58.100 -0.021 0.000 1.250 87 Y CB 0.091 38.546 38.460 -0.009 0.000 1.130 87 Y HN -0.208 nan 8.280 nan 0.000 0.526 88 V N -0.533 119.383 119.914 0.004 0.000 3.294 88 V HA 0.232 4.352 4.120 0.001 0.000 0.255 88 V C 0.249 176.326 176.094 -0.029 0.000 1.528 88 V CA -0.247 62.043 62.300 -0.017 0.000 1.086 88 V CB 0.598 32.353 31.823 -0.113 0.000 0.906 88 V HN 0.201 nan 8.190 nan 0.000 0.433 89 L N 1.861 123.057 121.223 -0.044 0.000 2.322 89 L HA 0.500 4.841 4.340 0.001 0.000 0.269 89 L C -2.118 174.734 176.870 -0.030 0.000 1.012 89 L CA -1.700 53.116 54.840 -0.039 0.000 0.815 89 L CB 2.208 44.237 42.059 -0.051 0.000 1.295 89 L HN -0.042 nan 8.230 nan 0.000 0.438 90 P HA 0.088 nan 4.420 nan 0.000 0.235 90 P C 0.732 178.014 177.300 -0.030 0.000 1.725 90 P CA 0.182 63.267 63.100 -0.024 0.000 0.894 90 P CB -0.402 31.284 31.700 -0.023 0.000 1.704 91 I N -2.170 118.372 120.570 -0.048 0.000 3.578 91 I HA 0.051 4.221 4.170 0.001 0.000 0.295 91 I C 1.533 177.570 176.117 -0.132 0.000 1.280 91 I CA -0.351 60.912 61.300 -0.061 0.000 1.347 91 I CB -0.562 37.406 38.000 -0.053 0.000 1.051 91 I HN -0.051 nan 8.210 nan 0.000 0.460 92 R N 1.336 121.731 120.500 -0.174 0.000 2.523 92 R HA 0.352 4.692 4.340 0.001 0.000 0.216 92 R C -0.757 175.355 176.300 -0.314 0.000 1.279 92 R CA -0.605 55.262 56.100 -0.388 0.000 1.015 92 R CB -0.232 29.892 30.300 -0.293 0.000 1.756 92 R HN 0.056 nan 8.270 nan 0.000 0.528 93 Y N -0.466 119.858 120.300 0.040 0.000 2.354 93 Y HA 0.315 4.866 4.550 0.001 0.000 0.322 93 Y C 0.749 176.672 175.900 0.039 0.000 1.253 93 Y CA -0.749 57.374 58.100 0.038 0.000 1.272 93 Y CB 1.823 40.303 38.460 0.033 0.000 1.255 93 Y HN 0.531 nan 8.280 nan 0.000 0.500 94 T N -0.983 113.698 114.554 0.211 0.000 2.548 94 T HA 0.231 4.582 4.350 0.001 0.000 0.214 94 T C 0.120 174.888 174.700 0.113 0.000 0.873 94 T CA -0.305 61.873 62.100 0.130 0.000 1.180 94 T CB 0.488 69.419 68.868 0.106 0.000 1.960 94 T HN 0.687 nan 8.240 nan 0.000 0.505 95 E N 0.360 120.613 120.200 0.087 0.000 5.142 95 E HA -0.309 4.041 4.350 0.001 0.000 0.169 95 E C 1.414 178.052 176.600 0.063 0.000 1.322 95 E CA 2.269 58.710 56.400 0.069 0.000 2.174 95 E CB -1.247 28.488 29.700 0.058 0.000 1.883 95 E HN 0.736 nan 8.360 nan 0.000 0.358 96 E N -0.160 120.080 120.200 0.066 0.000 2.021 96 E HA -0.190 4.161 4.350 0.001 0.000 0.200 96 E C 1.829 178.464 176.600 0.059 0.000 1.015 96 E CA 2.147 58.580 56.400 0.056 0.000 0.824 96 E CB -0.247 29.488 29.700 0.058 0.000 0.762 96 E HN 0.429 nan 8.360 nan 0.000 0.454 97 V N -0.441 119.514 119.914 0.068 0.000 3.602 97 V HA 0.058 4.178 4.120 0.001 0.000 0.289 97 V C 1.432 177.601 176.094 0.124 0.000 1.265 97 V CA 0.485 62.838 62.300 0.088 0.000 1.202 97 V CB -0.053 31.817 31.823 0.078 0.000 1.012 97 V HN 0.010 nan 8.190 nan 0.000 0.431 98 E N 1.516 121.773 120.200 0.095 0.000 2.077 98 E HA -0.189 4.161 4.350 0.001 0.000 0.193 98 E C 2.230 178.883 176.600 0.089 0.000 0.989 98 E CA 1.752 58.201 56.400 0.083 0.000 0.800 98 E CB -0.324 29.415 29.700 0.064 0.000 0.746 98 E HN 0.780 nan 8.360 nan 0.000 0.452 99 Q N -1.261 118.600 119.800 0.101 0.000 2.124 99 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 99 Q C 1.881 177.965 176.000 0.140 0.000 0.977 99 Q CA 1.191 57.054 55.803 0.101 0.000 0.850 99 Q CB -0.208 28.592 28.738 0.104 0.000 0.901 99 Q HN 0.276 nan 8.270 nan 0.000 0.429 100 F N 1.123 121.080 119.950 0.011 0.000 2.206 100 F HA -0.089 4.438 4.527 0.001 0.000 0.298 100 F C 2.422 178.227 175.800 0.008 0.000 1.090 100 F CA 1.058 59.064 58.000 0.009 0.000 1.323 100 F CB -0.044 38.962 39.000 0.009 0.000 1.028 100 F HN -0.097 nan 8.300 nan 0.000 0.492 101 R N 0.215 120.760 120.500 0.076 0.000 2.082 101 R HA -0.115 4.225 4.340 0.001 0.000 0.234 101 R C 0.723 176.987 176.300 -0.059 0.000 1.136 101 R CA 1.694 57.795 56.100 0.002 0.000 0.935 101 R CB -1.040 29.287 30.300 0.045 0.000 0.842 101 R HN 0.222 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.536 114.554 -0.031 0.000 3.816 102 T HA 0.000 4.350 4.350 0.001 0.000 0.228 102 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 102 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658