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_F 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 0.017 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 3 I N 1.102 121.688 120.570 0.028 0.000 3.275 3 I HA 0.299 4.469 4.170 0.000 0.000 0.345 3 I C 0.913 177.042 176.117 0.020 0.000 1.202 3 I CA 0.283 61.600 61.300 0.028 0.000 1.483 3 I CB -0.574 37.454 38.000 0.046 0.000 1.293 3 I HN 0.601 nan 8.210 nan 0.000 0.508 4 A N 5.474 128.302 122.820 0.013 0.000 2.630 4 A HA 0.125 4.445 4.320 0.000 0.000 0.231 4 A C 0.146 177.736 177.584 0.009 0.000 1.023 4 A CA 0.579 52.620 52.037 0.006 0.000 0.773 4 A CB 0.048 19.048 19.000 -0.001 0.000 0.923 4 A HN 1.233 nan 8.150 nan 0.000 0.497 5 V N 3.063 122.981 119.914 0.007 0.000 2.448 5 V HA 0.740 4.860 4.120 0.000 0.000 0.295 5 V C 0.464 176.564 176.094 0.011 0.000 1.025 5 V CA 0.408 62.715 62.300 0.011 0.000 0.859 5 V CB 1.494 33.324 31.823 0.012 0.000 0.988 5 V HN 1.513 nan 8.190 nan 0.000 0.431 6 G N 7.674 116.483 108.800 0.015 0.000 2.544 6 G HA2 0.696 4.656 3.960 0.000 0.000 0.313 6 G HA3 0.696 4.656 3.960 0.000 0.000 0.313 6 G C -0.793 174.124 174.900 0.028 0.000 1.316 6 G CA -0.727 44.381 45.100 0.013 0.000 0.944 6 G HN 1.067 nan 8.290 nan 0.000 0.489 7 M N 2.025 121.649 119.600 0.040 0.000 2.593 7 M HA 0.822 5.302 4.480 0.000 0.000 0.290 7 M C -1.685 174.645 176.300 0.050 0.000 1.244 7 M CA -1.227 54.102 55.300 0.048 0.000 0.857 7 M CB 2.954 35.587 32.600 0.055 0.000 1.738 7 M HN 0.444 nan 8.290 nan 0.000 0.461 8 I N 1.105 121.702 120.570 0.046 0.000 2.649 8 I HA 0.433 4.603 4.170 0.000 0.000 0.289 8 I C -1.400 174.742 176.117 0.042 0.000 1.222 8 I CA -0.104 61.220 61.300 0.040 0.000 1.046 8 I CB 2.330 40.344 38.000 0.024 0.000 1.272 8 I HN 1.068 nan 8.210 nan 0.000 0.425 9 E N 4.734 124.959 120.200 0.042 0.000 2.314 9 E HA 0.612 4.962 4.350 0.000 0.000 0.262 9 E C -1.127 175.494 176.600 0.036 0.000 1.093 9 E CA -0.229 56.197 56.400 0.044 0.000 0.908 9 E CB 1.685 31.408 29.700 0.038 0.000 1.091 9 E HN 0.650 nan 8.360 nan 0.000 0.425 10 T N 1.015 115.595 114.554 0.043 0.000 2.893 10 T HA 0.298 4.649 4.350 0.000 0.000 0.337 10 T C -1.713 173.014 174.700 0.046 0.000 1.587 10 T CA -0.686 61.434 62.100 0.033 0.000 1.066 10 T CB 1.037 69.914 68.868 0.016 0.000 1.414 10 T HN 0.456 nan 8.240 nan 0.000 0.488 11 R N 1.418 121.940 120.500 0.037 0.000 2.207 11 R HA 0.628 4.968 4.340 0.000 0.000 0.334 11 R C 0.180 176.510 176.300 0.050 0.000 1.013 11 R CA 1.025 57.152 56.100 0.045 0.000 0.858 11 R CB 0.620 30.940 30.300 0.033 0.000 1.094 11 R HN 1.161 nan 8.270 nan 0.000 0.457 12 G N 2.873 111.720 108.800 0.079 0.000 2.650 12 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 12 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 12 G C -0.538 174.440 174.900 0.131 0.000 1.205 12 G CA -0.421 44.737 45.100 0.098 0.000 0.781 12 G HN 0.553 nan 8.290 nan 0.000 0.648 13 F N 2.521 122.478 119.950 0.010 0.000 2.317 13 F HA 0.257 4.784 4.527 0.000 0.000 0.293 13 F C 0.021 175.798 175.800 -0.037 0.000 1.085 13 F CA 1.331 59.323 58.000 -0.013 0.000 1.390 13 F CB -0.255 38.736 39.000 -0.016 0.000 1.077 13 F HN 0.351 nan 8.300 nan 0.000 0.517 14 P HA -0.100 nan 4.420 nan 0.000 0.220 14 P C 1.231 178.421 177.300 -0.184 0.000 1.148 14 P CA 1.960 64.971 63.100 -0.148 0.000 0.803 14 P CB -0.190 31.505 31.700 -0.009 0.000 0.782 15 A N -1.006 121.739 122.820 -0.126 0.000 2.021 15 A HA -0.029 4.291 4.320 0.000 0.000 0.216 15 A C 2.228 179.731 177.584 -0.136 0.000 1.163 15 A CA 0.843 52.820 52.037 -0.100 0.000 0.676 15 A CB -1.349 17.624 19.000 -0.045 0.000 0.818 15 A HN 0.108 nan 8.150 nan 0.000 0.453 16 V N -0.346 119.448 119.914 -0.200 0.000 2.719 16 V HA -0.121 4.000 4.120 0.000 0.000 0.252 16 V C 2.350 178.269 176.094 -0.291 0.000 1.065 16 V CA 1.827 64.008 62.300 -0.198 0.000 1.086 16 V CB -0.022 31.704 31.823 -0.161 0.000 0.700 16 V HN 0.332 nan 8.190 nan 0.000 0.467 17 V N 0.133 119.767 119.914 -0.466 0.000 2.323 17 V HA -0.152 3.968 4.120 0.000 0.000 0.244 17 V C 2.528 178.487 176.094 -0.225 0.000 1.041 17 V CA 2.072 64.117 62.300 -0.426 0.000 1.025 17 V CB -0.648 30.848 31.823 -0.545 0.000 0.656 17 V HN 0.636 nan 8.190 nan 0.000 0.451 18 E N 1.099 121.189 120.200 -0.184 0.000 2.204 18 E HA -0.141 4.209 4.350 0.000 0.000 0.194 18 E C 2.015 178.564 176.600 -0.084 0.000 0.989 18 E CA 1.548 57.881 56.400 -0.111 0.000 0.824 18 E CB -0.379 29.267 29.700 -0.089 0.000 0.756 18 E HN 0.511 nan 8.360 nan 0.000 0.477 19 A N 0.559 123.325 122.820 -0.090 0.000 1.897 19 A HA 0.113 4.433 4.320 0.000 0.000 0.215 19 A C 2.409 179.962 177.584 -0.050 0.000 1.181 19 A CA 1.683 53.685 52.037 -0.058 0.000 0.620 19 A CB -0.804 18.166 19.000 -0.050 0.000 0.821 19 A HN 0.363 nan 8.150 nan 0.000 0.443 20 A N -0.248 122.529 122.820 -0.071 0.000 1.929 20 A HA -0.123 4.197 4.320 0.000 0.000 0.216 20 A C 1.804 179.362 177.584 -0.044 0.000 1.176 20 A CA 1.934 53.940 52.037 -0.052 0.000 0.628 20 A CB -0.590 18.367 19.000 -0.073 0.000 0.816 20 A HN 0.478 nan 8.150 nan 0.000 0.444 21 D N -0.592 119.773 120.400 -0.059 0.000 2.219 21 D HA -0.065 4.575 4.640 0.000 0.000 0.205 21 D C 2.094 178.376 176.300 -0.030 0.000 0.970 21 D CA 1.448 55.421 54.000 -0.044 0.000 0.851 21 D CB 0.115 40.884 40.800 -0.052 0.000 0.943 21 D HN 0.375 nan 8.370 nan 0.000 0.488 22 S N -0.617 115.064 115.700 -0.031 0.000 2.329 22 S HA -0.108 4.362 4.470 0.000 0.000 0.215 22 S C 2.042 176.634 174.600 -0.013 0.000 1.031 22 S CA 0.937 59.124 58.200 -0.021 0.000 0.985 22 S CB -0.282 62.904 63.200 -0.022 0.000 0.917 22 S HN 0.286 nan 8.310 nan 0.000 0.441 23 M N 0.996 120.590 119.600 -0.011 0.000 2.089 23 M HA -0.136 4.344 4.480 0.000 0.000 0.257 23 M C 2.239 178.539 176.300 0.001 0.000 1.071 23 M CA 1.373 56.670 55.300 -0.003 0.000 1.096 23 M CB -0.805 31.796 32.600 0.001 0.000 1.330 23 M HN 0.204 nan 8.290 nan 0.000 0.403 24 V N 0.162 120.076 119.914 0.001 0.000 2.913 24 V HA -0.212 3.908 4.120 0.000 0.000 0.260 24 V C 1.988 178.083 176.094 0.002 0.000 1.098 24 V CA 1.795 64.098 62.300 0.005 0.000 1.121 24 V CB -0.415 31.411 31.823 0.006 0.000 0.714 24 V HN 0.443 nan 8.190 nan 0.000 0.487 25 K N -0.328 120.070 120.400 -0.003 0.000 2.214 25 K HA 0.250 4.570 4.320 0.000 0.000 0.201 25 K C 2.126 178.724 176.600 -0.003 0.000 1.049 25 K CA 0.925 57.209 56.287 -0.004 0.000 0.978 25 K CB -0.196 32.299 32.500 -0.008 0.000 0.842 25 K HN 0.394 nan 8.250 nan 0.000 0.474 26 A N 1.364 124.181 122.820 -0.004 0.000 2.178 26 A HA 0.137 4.457 4.320 0.000 0.000 0.218 26 A C 0.859 178.442 177.584 -0.002 0.000 1.157 26 A CA 1.353 53.387 52.037 -0.004 0.000 0.689 26 A CB -0.179 18.818 19.000 -0.005 0.000 0.787 26 A HN 0.321 nan 8.150 nan 0.000 0.465 27 A N -1.747 121.074 122.820 0.001 0.000 2.557 27 A HA 0.661 4.981 4.320 0.000 0.000 0.292 27 A C -0.515 177.072 177.584 0.006 0.000 1.139 27 A CA -0.753 51.286 52.037 0.003 0.000 0.665 27 A CB 0.452 19.454 19.000 0.003 0.000 1.285 27 A HN 0.002 nan 8.150 nan 0.000 0.433 28 R N 0.946 121.451 120.500 0.008 0.000 4.496 28 R HA 0.298 4.638 4.340 0.000 0.000 0.211 28 R C -0.253 176.058 176.300 0.018 0.000 1.738 28 R CA 0.287 56.394 56.100 0.011 0.000 1.528 28 R CB -0.852 29.454 30.300 0.010 0.000 1.414 28 R HN 0.740 nan 8.270 nan 0.000 0.812 29 V N -2.251 117.675 119.914 0.021 0.000 2.715 29 V HA 0.570 4.690 4.120 0.000 0.000 0.310 29 V C 0.141 176.260 176.094 0.041 0.000 1.054 29 V CA -0.739 61.580 62.300 0.032 0.000 0.928 29 V CB 2.288 34.127 31.823 0.027 0.000 1.007 29 V HN 0.095 nan 8.190 nan 0.000 0.437 30 T N 5.710 120.303 114.554 0.063 0.000 2.743 30 T HA 0.470 4.820 4.350 0.000 0.000 0.292 30 T C -0.321 174.434 174.700 0.091 0.000 0.972 30 T CA -0.111 62.036 62.100 0.079 0.000 0.967 30 T CB 0.942 69.878 68.868 0.113 0.000 0.926 30 T HN 0.843 nan 8.240 nan 0.000 0.459 31 L N 6.938 128.206 121.223 0.074 0.000 2.530 31 L HA 0.172 4.512 4.340 0.000 0.000 0.273 31 L C 1.317 178.252 176.870 0.108 0.000 1.141 31 L CA 0.321 55.206 54.840 0.076 0.000 0.905 31 L CB 0.040 42.133 42.059 0.057 0.000 1.202 31 L HN 0.574 nan 8.230 nan 0.000 0.473 32 V N 2.932 122.914 119.914 0.113 0.000 2.649 32 V HA 0.630 4.750 4.120 0.000 0.000 0.248 32 V C 0.919 177.083 176.094 0.117 0.000 1.054 32 V CA 0.944 63.322 62.300 0.130 0.000 1.073 32 V CB -0.842 31.023 31.823 0.069 0.000 0.699 32 V HN 1.009 nan 8.190 nan 0.000 0.463 33 G N -0.572 108.298 108.800 0.116 0.000 2.316 33 G HA2 0.430 4.390 3.960 0.000 0.000 0.296 33 G HA3 0.430 4.390 3.960 0.000 0.000 0.296 33 G C -1.848 173.172 174.900 0.200 0.000 1.399 33 G CA -0.296 44.893 45.100 0.149 0.000 0.833 33 G HN 1.068 nan 8.290 nan 0.000 0.565 34 Y N -0.131 120.205 120.300 0.059 0.000 2.391 34 Y HA 0.848 5.398 4.550 0.000 0.000 0.341 34 Y C -0.638 175.300 175.900 0.063 0.000 0.965 34 Y CA -1.271 56.868 58.100 0.066 0.000 1.067 34 Y CB 2.515 41.034 38.460 0.098 0.000 1.199 34 Y HN 0.594 nan 8.280 nan 0.000 0.450 35 E N 3.568 123.736 120.200 -0.054 0.000 2.179 35 E HA 0.421 4.771 4.350 0.000 0.000 0.275 35 E C -1.629 174.899 176.600 -0.121 0.000 0.945 35 E CA -0.842 55.461 56.400 -0.161 0.000 0.792 35 E CB 1.278 30.945 29.700 -0.055 0.000 1.125 35 E HN 0.687 nan 8.360 nan 0.000 0.397 36 K N 4.515 124.809 120.400 -0.177 0.000 2.339 36 K HA 0.324 4.644 4.320 0.000 0.000 0.264 36 K C 0.023 176.599 176.600 -0.039 0.000 0.986 36 K CA -0.311 55.934 56.287 -0.069 0.000 0.866 36 K CB 1.101 33.543 32.500 -0.096 0.000 1.103 36 K HN 0.442 nan 8.250 nan 0.000 0.441 37 I N 1.481 122.048 120.570 -0.005 0.000 3.783 37 I HA 0.138 4.308 4.170 0.000 0.000 0.310 37 I C 0.787 176.904 176.117 -0.001 0.000 1.274 37 I CA -0.030 61.266 61.300 -0.006 0.000 1.294 37 I CB -0.095 37.906 38.000 0.002 0.000 1.051 37 I HN 0.853 nan 8.210 nan 0.000 0.435 38 G N 0.597 109.402 108.800 0.009 0.000 2.719 38 G HA2 0.101 4.061 3.960 0.000 0.000 0.686 38 G HA3 0.101 4.061 3.960 0.000 0.000 0.686 38 G C 0.212 175.122 174.900 0.017 0.000 1.201 38 G CA -0.353 44.754 45.100 0.011 0.000 0.768 38 G HN 0.713 nan 8.290 nan 0.000 0.629 39 S N -0.509 115.203 115.700 0.020 0.000 4.035 39 S HA 0.271 4.741 4.470 0.000 0.000 0.339 39 S C 2.642 177.261 174.600 0.031 0.000 1.040 39 S CA 1.365 59.577 58.200 0.021 0.000 0.972 39 S CB -1.321 61.888 63.200 0.015 0.000 0.855 39 S HN 3.241 nan 8.310 nan 0.000 0.496 40 G N 0.763 109.589 108.800 0.042 0.000 2.205 40 G HA2 -0.343 3.617 3.960 0.000 0.000 0.269 40 G HA3 -0.343 3.617 3.960 0.000 0.000 0.269 40 G C -0.052 174.891 174.900 0.071 0.000 0.977 40 G CA 0.868 46.003 45.100 0.059 0.000 0.652 40 G HN 0.980 nan 8.290 nan 0.000 0.539 41 R N -0.211 120.326 120.500 0.062 0.000 2.297 41 R HA 0.581 4.921 4.340 0.000 0.000 0.308 41 R C -0.146 176.210 176.300 0.093 0.000 1.029 41 R CA -0.011 56.128 56.100 0.065 0.000 0.929 41 R CB 1.996 32.321 30.300 0.041 0.000 1.046 41 R HN 0.702 nan 8.270 nan 0.000 0.461 42 V N -1.055 118.930 119.914 0.117 0.000 2.711 42 V HA 0.460 4.580 4.120 0.000 0.000 0.304 42 V C -0.436 175.749 176.094 0.151 0.000 1.097 42 V CA -0.837 61.569 62.300 0.176 0.000 0.906 42 V CB 1.963 33.978 31.823 0.320 0.000 1.015 42 V HN 0.698 nan 8.190 nan 0.000 0.427 43 T N 3.328 117.966 114.554 0.139 0.000 2.929 43 T HA 0.761 5.111 4.350 0.000 0.000 0.284 43 T C -0.395 174.395 174.700 0.150 0.000 1.014 43 T CA -0.593 61.573 62.100 0.109 0.000 1.051 43 T CB 2.024 70.933 68.868 0.068 0.000 1.028 43 T HN 0.773 nan 8.240 nan 0.000 0.485 44 V N 2.730 122.707 119.914 0.104 0.000 2.531 44 V HA 0.515 4.635 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 -0.782 61.580 62.300 0.103 0.000 0.865 44 V CB 1.466 33.320 31.823 0.052 0.000 0.995 44 V HN 0.725 nan 8.190 nan 0.000 0.424 45 I N 5.955 126.572 120.570 0.078 0.000 2.433 45 I HA 0.744 4.914 4.170 0.000 0.000 0.292 45 I C -0.293 175.857 176.117 0.055 0.000 1.001 45 I CA -0.946 60.388 61.300 0.056 0.000 1.119 45 I CB 1.920 39.948 38.000 0.047 0.000 1.289 45 I HN 0.470 nan 8.210 nan 0.000 0.438 46 V N 2.921 122.862 119.914 0.044 0.000 3.126 46 V HA 0.779 4.899 4.120 0.000 0.000 0.314 46 V C -0.720 175.401 176.094 0.044 0.000 1.138 46 V CA -0.781 61.548 62.300 0.048 0.000 1.034 46 V CB 2.352 34.198 31.823 0.038 0.000 1.075 46 V HN 0.692 nan 8.190 nan 0.000 0.442 47 R N 0.468 121.004 120.500 0.060 0.000 2.725 47 R HA 0.928 5.269 4.340 0.000 0.000 0.277 47 R C -0.004 176.334 176.300 0.063 0.000 0.987 47 R CA 0.066 56.203 56.100 0.061 0.000 0.901 47 R CB 1.587 31.940 30.300 0.089 0.000 1.207 47 R HN 1.587 nan 8.270 nan 0.000 0.463 48 G N 1.000 109.829 108.800 0.048 0.000 2.336 48 G HA2 0.138 4.098 3.960 0.000 0.000 0.286 48 G HA3 0.138 4.098 3.960 0.000 0.000 0.286 48 G C -1.417 173.499 174.900 0.027 0.000 1.269 48 G CA -0.836 44.288 45.100 0.040 0.000 0.873 48 G HN 0.389 nan 8.290 nan 0.000 0.494 49 D N -1.117 119.295 120.400 0.019 0.000 2.349 49 D HA 0.313 4.953 4.640 0.000 0.000 0.239 49 D C 1.693 177.996 176.300 0.005 0.000 1.315 49 D CA 0.437 54.444 54.000 0.012 0.000 0.937 49 D CB 1.517 42.322 40.800 0.008 0.000 1.133 49 D HN 0.491 nan 8.370 nan 0.000 0.489 50 V N 0.669 120.583 119.914 -0.000 0.000 2.270 50 V HA -0.204 3.916 4.120 0.000 0.000 0.245 50 V C 1.818 177.905 176.094 -0.010 0.000 1.043 50 V CA 2.481 64.776 62.300 -0.008 0.000 1.014 50 V CB -0.606 31.211 31.823 -0.011 0.000 0.645 50 V HN 0.667 nan 8.190 nan 0.000 0.447 51 S N -0.162 115.533 115.700 -0.007 0.000 2.481 51 S HA 0.077 4.547 4.470 0.000 0.000 0.231 51 S C 1.948 176.545 174.600 -0.005 0.000 0.996 51 S CA 0.972 59.167 58.200 -0.008 0.000 0.942 51 S CB -0.460 62.737 63.200 -0.006 0.000 0.768 51 S HN 0.748 nan 8.310 nan 0.000 0.520 52 G N 1.483 110.283 108.800 -0.001 0.000 2.395 52 G HA2 -0.023 3.937 3.960 0.000 0.000 0.214 52 G HA3 -0.023 3.937 3.960 0.000 0.000 0.214 52 G C 1.332 176.233 174.900 0.001 0.000 1.177 52 G CA 0.653 45.755 45.100 0.002 0.000 0.794 52 G HN 0.437 nan 8.290 nan 0.000 0.532 53 V N 0.458 120.372 119.914 0.001 0.000 2.720 53 V HA -0.174 3.946 4.120 0.000 0.000 0.256 53 V C 2.714 178.803 176.094 -0.009 0.000 1.082 53 V CA 1.885 64.185 62.300 -0.000 0.000 1.101 53 V CB -0.209 31.614 31.823 -0.000 0.000 0.693 53 V HN 0.385 nan 8.190 nan 0.000 0.479 54 Q N -0.307 119.485 119.800 -0.013 0.000 1.937 54 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 54 Q C 2.463 178.456 176.000 -0.013 0.000 0.977 54 Q CA 1.496 57.288 55.803 -0.019 0.000 0.836 54 Q CB -0.483 28.242 28.738 -0.020 0.000 0.899 54 Q HN 0.564 nan 8.270 nan 0.000 0.437 55 A N 0.666 123.480 122.820 -0.009 0.000 2.023 55 A HA -0.311 4.009 4.320 0.000 0.000 0.223 55 A C 2.132 179.713 177.584 -0.006 0.000 1.180 55 A CA 2.441 54.473 52.037 -0.007 0.000 0.659 55 A CB -0.911 18.085 19.000 -0.005 0.000 0.817 55 A HN 0.544 nan 8.150 nan 0.000 0.466 56 S N -1.401 114.296 115.700 -0.004 0.000 2.421 56 S HA 0.003 4.473 4.470 0.000 0.000 0.224 56 S C 1.637 176.235 174.600 -0.004 0.000 1.035 56 S CA 0.972 59.170 58.200 -0.003 0.000 0.953 56 S CB -0.607 62.594 63.200 0.001 0.000 0.810 56 S HN 0.259 nan 8.310 nan 0.000 0.497 57 V N 2.368 122.279 119.914 -0.005 0.000 2.626 57 V HA -0.101 4.019 4.120 0.000 0.000 0.252 57 V C 2.651 178.742 176.094 -0.006 0.000 1.067 57 V CA 1.733 64.030 62.300 -0.004 0.000 1.081 57 V CB -0.999 30.819 31.823 -0.008 0.000 0.686 57 V HN 0.513 nan 8.190 nan 0.000 0.468 58 S N 0.668 116.363 115.700 -0.008 0.000 2.355 58 S HA -0.147 4.323 4.470 0.000 0.000 0.210 58 S C 2.317 176.913 174.600 -0.007 0.000 1.035 58 S CA 1.380 59.575 58.200 -0.008 0.000 1.011 58 S CB -0.783 62.411 63.200 -0.009 0.000 1.000 58 S HN 0.618 nan 8.310 nan 0.000 0.423 59 A N 1.771 124.587 122.820 -0.008 0.000 1.881 59 A HA -0.161 4.159 4.320 0.000 0.000 0.219 59 A C 2.379 179.956 177.584 -0.011 0.000 1.215 59 A CA 2.388 54.420 52.037 -0.009 0.000 0.648 59 A CB -1.883 17.112 19.000 -0.009 0.000 0.832 59 A HN 0.596 nan 8.150 nan 0.000 0.455 60 G N -0.128 108.665 108.800 -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 1.477 46.568 45.100 -0.014 0.000 0.771 60 G HN 0.569 nan 8.290 nan 0.000 0.598 61 I N 0.165 120.730 120.570 -0.008 0.000 2.226 61 I HA -0.143 4.027 4.170 0.000 0.000 0.245 61 I C 2.757 178.869 176.117 -0.008 0.000 1.100 61 I CA 1.332 62.629 61.300 -0.006 0.000 1.374 61 I CB -0.308 37.691 38.000 -0.001 0.000 1.057 61 I HN 0.270 nan 8.210 nan 0.000 0.413 62 E N 0.779 120.974 120.200 -0.009 0.000 2.106 62 E HA -0.184 4.166 4.350 0.000 0.000 0.192 62 E C 2.340 178.933 176.600 -0.012 0.000 0.984 62 E CA 1.191 57.586 56.400 -0.009 0.000 0.806 62 E CB -0.041 29.655 29.700 -0.008 0.000 0.750 62 E HN 0.504 nan 8.360 nan 0.000 0.458 63 A N 1.163 123.974 122.820 -0.016 0.000 1.929 63 A HA -0.030 4.290 4.320 0.000 0.000 0.216 63 A C 2.311 179.879 177.584 -0.026 0.000 1.176 63 A CA 1.426 53.450 52.037 -0.021 0.000 0.628 63 A CB -0.399 18.586 19.000 -0.024 0.000 0.816 63 A HN 0.296 nan 8.150 nan 0.000 0.444 64 A N 0.526 123.330 122.820 -0.026 0.000 1.858 64 A HA -0.199 4.121 4.320 0.000 0.000 0.216 64 A C 1.941 179.512 177.584 -0.022 0.000 1.190 64 A CA 1.683 53.701 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 0.529 nan 8.150 nan 0.000 0.443 65 N N -0.350 118.342 118.700 -0.014 0.000 2.223 65 N HA -0.116 4.624 4.740 0.000 0.000 0.185 65 N C 1.674 177.178 175.510 -0.009 0.000 1.016 65 N CA 0.921 53.966 53.050 -0.009 0.000 0.863 65 N CB -0.347 38.137 38.487 -0.005 0.000 0.983 65 N HN 0.464 nan 8.380 nan 0.000 0.429 66 R N 0.621 121.114 120.500 -0.012 0.000 2.316 66 R HA 0.068 4.408 4.340 0.000 0.000 0.202 66 R C 0.151 176.443 176.300 -0.013 0.000 1.029 66 R CA -0.006 56.087 56.100 -0.011 0.000 1.018 66 R CB 0.166 30.459 30.300 -0.012 0.000 0.888 66 R HN -0.020 nan 8.270 nan 0.000 0.471 67 V N 2.478 122.382 119.914 -0.016 0.000 2.843 67 V HA -0.058 4.062 4.120 0.000 0.000 0.305 67 V C 0.824 176.911 176.094 -0.011 0.000 1.065 67 V CA -0.163 62.126 62.300 -0.018 0.000 1.116 67 V CB 0.958 32.764 31.823 -0.029 0.000 0.968 67 V HN 0.313 nan 8.190 nan 0.000 0.487 68 N N 3.842 122.537 118.700 -0.008 0.000 3.063 68 N HA 0.088 4.828 4.740 0.000 0.000 0.327 68 N C 0.949 176.459 175.510 0.001 0.000 1.225 68 N CA 0.938 53.987 53.050 -0.002 0.000 1.184 68 N CB 0.298 38.785 38.487 -0.000 0.000 1.438 68 N HN 1.065 nan 8.380 nan 0.000 0.555 69 G N -0.989 107.812 108.800 0.001 0.000 2.507 69 G HA2 -0.144 3.816 3.960 0.000 0.000 0.205 69 G HA3 -0.144 3.816 3.960 0.000 0.000 0.205 69 G C 0.394 175.296 174.900 0.003 0.000 0.996 69 G CA -0.402 44.701 45.100 0.005 0.000 0.776 69 G HN 0.546 nan 8.290 nan 0.000 0.532 70 G N 0.333 109.131 108.800 -0.004 0.000 2.254 70 G HA2 0.426 4.386 3.960 0.000 0.000 0.253 70 G HA3 0.426 4.386 3.960 0.000 0.000 0.253 70 G C -0.247 174.653 174.900 -0.001 0.000 1.246 70 G CA 0.231 45.327 45.100 -0.007 0.000 0.946 70 G HN 0.091 nan 8.290 nan 0.000 0.474 71 E N 2.611 122.813 120.200 0.003 0.000 2.873 71 E HA 0.155 4.505 4.350 0.000 0.000 0.232 71 E C -0.130 176.476 176.600 0.010 0.000 1.123 71 E CA -0.565 55.839 56.400 0.008 0.000 0.809 71 E CB 1.354 31.061 29.700 0.012 0.000 1.366 71 E HN 0.237 nan 8.360 nan 0.000 0.400 72 V N 5.356 125.274 119.914 0.007 0.000 2.452 72 V HA -0.067 4.053 4.120 0.000 0.000 0.286 72 V C 1.866 177.969 176.094 0.015 0.000 0.995 72 V CA 0.673 62.979 62.300 0.010 0.000 1.116 72 V CB 0.021 31.848 31.823 0.008 0.000 0.954 72 V HN 0.607 nan 8.190 nan 0.000 0.473 73 L N 3.816 125.051 121.223 0.019 0.000 2.071 73 L HA 0.102 4.442 4.340 0.000 0.000 0.201 73 L C 1.178 178.060 176.870 0.020 0.000 1.076 73 L CA 1.041 55.893 54.840 0.019 0.000 0.755 73 L CB -0.026 42.047 42.059 0.022 0.000 0.915 73 L HN 0.823 nan 8.230 nan 0.000 0.445 74 S N -2.279 113.436 115.700 0.025 0.000 2.697 74 S HA 0.708 5.179 4.470 0.000 0.000 0.289 74 S C -0.551 174.076 174.600 0.045 0.000 1.149 74 S CA -0.623 57.595 58.200 0.030 0.000 0.850 74 S CB 2.628 65.841 63.200 0.021 0.000 1.151 74 S HN -0.003 nan 8.310 nan 0.000 0.491 75 T N 0.773 115.368 114.554 0.068 0.000 3.097 75 T HA 0.668 5.018 4.350 0.000 0.000 0.332 75 T C -1.859 172.944 174.700 0.171 0.000 1.269 75 T CA -0.327 61.825 62.100 0.086 0.000 1.076 75 T CB 1.338 70.238 68.868 0.052 0.000 1.209 75 T HN 0.877 nan 8.240 nan 0.000 0.474 76 H N 0.843 119.916 119.070 0.004 0.000 2.967 76 H HA 0.795 5.351 4.556 0.000 0.000 0.318 76 H C -1.674 173.656 175.328 0.003 0.000 1.375 76 H CA -0.591 55.459 56.048 0.002 0.000 1.132 76 H CB 1.112 30.875 29.762 0.000 0.000 1.848 76 H HN 0.555 nan 8.280 nan 0.000 0.524 77 I N 2.836 123.180 120.570 -0.377 0.000 2.702 77 I HA 0.200 4.370 4.170 0.000 0.000 0.287 77 I C -1.272 174.729 176.117 -0.194 0.000 1.342 77 I CA -0.517 60.674 61.300 -0.181 0.000 1.063 77 I CB 1.575 39.487 38.000 -0.146 0.000 1.331 77 I HN 0.263 nan 8.210 nan 0.000 0.427 78 I N 4.155 124.707 120.570 -0.030 0.000 2.385 78 I HA 0.476 4.646 4.170 0.000 0.000 0.294 78 I C 1.165 177.273 176.117 -0.014 0.000 0.988 78 I CA 0.147 61.447 61.300 0.000 0.000 1.265 78 I CB 1.811 39.847 38.000 0.059 0.000 1.388 78 I HN 0.712 nan 8.210 nan 0.000 0.480 79 A N 6.008 128.818 122.820 -0.018 0.000 1.840 79 A HA 0.110 4.430 4.320 0.000 0.000 0.214 79 A C 1.160 178.743 177.584 -0.002 0.000 1.198 79 A CA 1.118 53.147 52.037 -0.014 0.000 0.608 79 A CB 0.044 19.035 19.000 -0.016 0.000 0.839 79 A HN 0.526 nan 8.150 nan 0.000 0.443 80 R N 0.447 120.948 120.500 0.002 0.000 2.724 80 R HA 0.291 4.631 4.340 0.000 0.000 0.284 80 R C -2.972 173.336 176.300 0.013 0.000 1.481 80 R CA -2.314 53.788 56.100 0.003 0.000 1.652 80 R CB 0.098 30.394 30.300 -0.006 0.000 1.175 80 R HN 0.391 nan 8.270 nan 0.000 0.613 81 P HA -0.012 nan 4.420 nan 0.000 0.271 81 P C 0.110 177.453 177.300 0.071 0.000 1.226 81 P CA -0.103 63.024 63.100 0.046 0.000 0.765 81 P CB 0.478 32.199 31.700 0.035 0.000 0.835 82 H N 3.220 122.276 119.070 -0.024 0.000 3.134 82 H HA -0.095 4.461 4.556 0.000 0.000 0.326 82 H C 1.137 176.436 175.328 -0.048 0.000 1.017 82 H CA 1.135 57.163 56.048 -0.033 0.000 1.359 82 H CB 0.619 30.354 29.762 -0.046 0.000 1.300 82 H HN 0.508 nan 8.280 nan 0.000 0.596 83 E N 3.324 123.747 120.200 0.371 0.000 2.028 83 E HA -0.223 4.127 4.350 0.000 0.000 0.191 83 E C 1.977 178.655 176.600 0.129 0.000 0.988 83 E CA 1.152 57.695 56.400 0.238 0.000 0.799 83 E CB -0.067 29.745 29.700 0.186 0.000 0.755 83 E HN 0.765 nan 8.360 nan 0.000 0.447 84 N N 0.694 119.427 118.700 0.056 0.000 2.096 84 N HA -0.245 4.495 4.740 0.000 0.000 0.195 84 N C 2.005 177.007 175.510 -0.846 0.000 1.017 84 N CA 0.705 53.279 53.050 -0.793 0.000 0.870 84 N CB -0.065 38.021 38.487 -0.669 0.000 1.024 84 N HN 0.029 nan 8.380 nan 0.000 0.434 85 L N 1.557 122.532 121.223 -0.413 0.000 2.081 85 L HA -0.177 4.164 4.340 0.000 0.000 0.212 85 L C 1.740 178.498 176.870 -0.188 0.000 1.080 85 L CA 1.756 56.433 54.840 -0.271 0.000 0.754 85 L CB -0.453 41.524 42.059 -0.136 0.000 0.893 85 L HN 0.269 nan 8.230 nan 0.000 0.433 86 E N -1.509 118.623 120.200 -0.114 0.000 2.268 86 E HA -0.208 4.142 4.350 0.000 0.000 0.195 86 E C 0.995 177.618 176.600 0.039 0.000 0.995 86 E CA 1.194 57.575 56.400 -0.033 0.000 0.836 86 E CB -0.192 29.512 29.700 0.006 0.000 0.763 86 E HN 0.826 nan 8.360 nan 0.000 0.491 87 Y N -2.482 117.805 120.300 -0.022 0.000 2.625 87 Y HA 0.370 4.920 4.550 0.000 0.000 0.285 87 Y C 0.996 176.882 175.900 -0.023 0.000 1.168 87 Y CA -0.335 57.753 58.100 -0.020 0.000 1.250 87 Y CB 0.096 38.551 38.460 -0.009 0.000 1.130 87 Y HN -0.206 nan 8.280 nan 0.000 0.526 88 V N -0.555 119.359 119.914 0.001 0.000 3.294 88 V HA 0.229 4.349 4.120 0.000 0.000 0.255 88 V C 0.281 176.357 176.094 -0.029 0.000 1.528 88 V CA -0.245 62.044 62.300 -0.019 0.000 1.086 88 V CB 0.589 32.343 31.823 -0.115 0.000 0.906 88 V HN 0.199 nan 8.190 nan 0.000 0.433 89 L N 1.867 123.064 121.223 -0.045 0.000 2.322 89 L HA 0.498 4.838 4.340 0.000 0.000 0.269 89 L C -2.118 174.735 176.870 -0.029 0.000 1.012 89 L CA -1.693 53.124 54.840 -0.039 0.000 0.815 89 L CB 2.120 44.148 42.059 -0.051 0.000 1.295 89 L HN -0.034 nan 8.230 nan 0.000 0.438 90 P HA 0.100 nan 4.420 nan 0.000 0.226 90 P C 0.710 177.993 177.300 -0.029 0.000 1.758 90 P CA 0.158 63.244 63.100 -0.024 0.000 0.896 90 P CB -0.386 31.301 31.700 -0.023 0.000 1.784 91 I N -2.136 118.406 120.570 -0.047 0.000 3.578 91 I HA 0.058 4.228 4.170 0.000 0.000 0.295 91 I C 1.531 177.569 176.117 -0.131 0.000 1.280 91 I CA -0.355 60.909 61.300 -0.060 0.000 1.347 91 I CB -0.546 37.423 38.000 -0.053 0.000 1.051 91 I HN -0.051 nan 8.210 nan 0.000 0.460 92 R N 1.366 121.762 120.500 -0.173 0.000 2.523 92 R HA 0.349 4.689 4.340 0.000 0.000 0.216 92 R C -0.764 175.353 176.300 -0.305 0.000 1.279 92 R CA -0.601 55.268 56.100 -0.386 0.000 1.015 92 R CB -0.237 29.886 30.300 -0.295 0.000 1.756 92 R HN 0.056 nan 8.270 nan 0.000 0.528 93 Y N -0.445 119.879 120.300 0.040 0.000 2.354 93 Y HA 0.314 4.864 4.550 0.000 0.000 0.322 93 Y C 0.741 176.664 175.900 0.039 0.000 1.253 93 Y CA -0.768 57.355 58.100 0.038 0.000 1.272 93 Y CB 1.834 40.313 38.460 0.033 0.000 1.255 93 Y HN 0.530 nan 8.280 nan 0.000 0.500 94 T N -0.939 113.741 114.554 0.210 0.000 2.548 94 T HA 0.230 4.580 4.350 0.000 0.000 0.214 94 T C 0.138 174.905 174.700 0.112 0.000 0.873 94 T CA -0.303 61.875 62.100 0.130 0.000 1.180 94 T CB 0.474 69.405 68.868 0.105 0.000 1.960 94 T HN 0.692 nan 8.240 nan 0.000 0.505 95 E N 0.352 120.605 120.200 0.087 0.000 5.142 95 E HA -0.310 4.040 4.350 0.000 0.000 0.169 95 E C 1.416 178.054 176.600 0.063 0.000 1.322 95 E CA 2.262 58.703 56.400 0.069 0.000 2.174 95 E CB -1.247 28.487 29.700 0.057 0.000 1.883 95 E HN 0.737 nan 8.360 nan 0.000 0.358 96 E N -0.154 120.086 120.200 0.066 0.000 2.021 96 E HA -0.189 4.161 4.350 0.000 0.000 0.200 96 E C 1.825 178.461 176.600 0.060 0.000 1.015 96 E CA 2.137 58.571 56.400 0.056 0.000 0.824 96 E CB -0.243 29.492 29.700 0.058 0.000 0.762 96 E HN 0.427 nan 8.360 nan 0.000 0.454 97 V N -0.430 119.526 119.914 0.069 0.000 3.602 97 V HA 0.058 4.178 4.120 0.000 0.000 0.289 97 V C 1.422 177.592 176.094 0.127 0.000 1.265 97 V CA 0.486 62.840 62.300 0.090 0.000 1.202 97 V CB -0.058 31.813 31.823 0.080 0.000 1.012 97 V HN 0.010 nan 8.190 nan 0.000 0.431 98 E N 1.505 121.763 120.200 0.096 0.000 2.077 98 E HA -0.185 4.165 4.350 0.000 0.000 0.193 98 E C 2.229 178.883 176.600 0.089 0.000 0.989 98 E CA 1.721 58.172 56.400 0.084 0.000 0.800 98 E CB -0.320 29.419 29.700 0.064 0.000 0.746 98 E HN 0.780 nan 8.360 nan 0.000 0.452 99 Q N -1.268 118.593 119.800 0.102 0.000 2.170 99 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 99 Q C 1.865 177.948 176.000 0.137 0.000 0.976 99 Q CA 1.170 57.034 55.803 0.101 0.000 0.858 99 Q CB -0.199 28.601 28.738 0.103 0.000 0.907 99 Q HN 0.275 nan 8.270 nan 0.000 0.433 100 F N 1.123 121.079 119.950 0.011 0.000 2.163 100 F HA -0.085 4.442 4.527 0.000 0.000 0.297 100 F C 2.427 178.232 175.800 0.008 0.000 1.094 100 F CA 1.056 59.061 58.000 0.009 0.000 1.290 100 F CB -0.046 38.959 39.000 0.009 0.000 1.017 100 F HN -0.100 nan 8.300 nan 0.000 0.483 101 R N 0.243 120.789 120.500 0.077 0.000 2.082 101 R HA -0.116 4.224 4.340 0.000 0.000 0.234 101 R C 0.719 176.981 176.300 -0.063 0.000 1.136 101 R CA 1.709 57.809 56.100 0.002 0.000 0.935 101 R CB -1.068 29.260 30.300 0.046 0.000 0.842 101 R HN 0.224 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.534 114.554 -0.033 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 -0.037 0.000 1.349 102 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658