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 3es4_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTXPIFNIS DDVDLVPAXP AEGRDGGSYR RQIWQDDVEN GTIVAVWXAE DATA SEQUENCE PGIYNYAGRD LEETFVVVEG EALYSQADAD PVKIGPGSIV SIAKGVPSRL DATA SEQUENCE EILSSFRKLA TVIPKP 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.817 174.900 -0.138 0.000 0.946 0 G CA 0.000 44.985 45.100 -0.191 0.000 0.502 5 I N 1.274 121.649 120.570 -0.325 0.000 2.355 5 I HA 0.475 4.646 4.170 0.002 0.000 0.288 5 I C -0.295 175.669 176.117 -0.254 0.000 0.999 5 I CA -0.630 60.588 61.300 -0.136 0.000 1.163 5 I CB 0.900 38.855 38.000 -0.075 0.000 1.316 5 I HN -0.076 nan 8.210 nan 0.000 0.454 6 F N 4.209 124.161 119.950 0.003 0.000 2.572 6 F HA 0.512 5.039 4.527 0.001 0.000 0.342 6 F C 0.348 176.146 175.800 -0.004 0.000 1.064 6 F CA -0.911 57.092 58.000 0.004 0.000 1.008 6 F CB 0.993 40.001 39.000 0.014 0.000 1.303 6 F HN 0.343 nan 8.300 nan 0.000 0.492 7 N N 1.119 119.938 118.700 0.198 0.000 2.352 7 N HA 0.255 4.996 4.740 0.002 0.000 0.291 7 N C 0.426 175.979 175.510 0.071 0.000 1.040 7 N CA -0.281 52.827 53.050 0.097 0.000 0.864 7 N CB 2.018 40.535 38.487 0.049 0.000 1.440 7 N HN 0.810 nan 8.380 nan 0.000 0.483 8 I N 2.182 122.773 120.570 0.035 0.000 2.454 8 I HA -0.202 3.969 4.170 0.002 0.000 0.254 8 I C 1.279 177.388 176.117 -0.013 0.000 1.156 8 I CA 1.147 62.448 61.300 0.002 0.000 1.433 8 I CB 0.289 38.275 38.000 -0.023 0.000 1.082 8 I HN 0.454 nan 8.210 nan 0.000 0.432 9 S N 0.027 115.720 115.700 -0.011 0.000 2.562 9 S HA 0.008 4.479 4.470 0.002 0.000 0.221 9 S C 0.307 174.894 174.600 -0.021 0.000 0.975 9 S CA -0.035 58.152 58.200 -0.022 0.000 0.918 9 S CB -0.322 62.867 63.200 -0.020 0.000 0.772 9 S HN 0.366 nan 8.310 nan 0.000 0.531 10 D N 2.808 123.206 120.400 -0.004 0.000 2.389 10 D HA 0.156 4.797 4.640 0.002 0.000 0.247 10 D C -0.582 175.700 176.300 -0.030 0.000 1.128 10 D CA 0.137 54.133 54.000 -0.006 0.000 0.884 10 D CB 0.606 41.420 40.800 0.025 0.000 1.194 10 D HN 0.017 nan 8.370 nan 0.000 0.441 11 D N 1.800 122.167 120.400 -0.054 0.000 2.639 11 D HA 0.191 4.832 4.640 0.002 0.000 0.233 11 D C -0.591 175.665 176.300 -0.074 0.000 1.161 11 D CA -0.167 53.771 54.000 -0.102 0.000 1.003 11 D CB 0.537 41.251 40.800 -0.144 0.000 1.034 11 D HN -0.059 nan 8.370 nan 0.000 0.514 12 V N 1.335 121.228 119.914 -0.035 0.000 2.588 12 V HA 0.157 4.278 4.120 0.002 0.000 0.304 12 V C -0.086 176.017 176.094 0.016 0.000 1.042 12 V CA -0.903 61.396 62.300 -0.001 0.000 0.877 12 V CB 2.106 33.950 31.823 0.035 0.000 0.996 12 V HN 0.294 nan 8.190 nan 0.000 0.425 13 D N 2.220 122.631 120.400 0.017 0.000 2.751 13 D HA -0.169 4.472 4.640 0.002 0.000 0.233 13 D C -0.065 176.256 176.300 0.035 0.000 1.149 13 D CA 0.861 54.881 54.000 0.034 0.000 0.682 13 D CB -0.713 40.121 40.800 0.057 0.000 1.068 13 D HN 0.387 nan 8.370 nan 0.000 0.429 14 L N -0.245 120.984 121.223 0.010 0.000 2.397 14 L HA 0.343 4.684 4.340 0.002 0.000 0.271 14 L C 0.803 177.751 176.870 0.130 0.000 1.148 14 L CA -0.353 54.510 54.840 0.039 0.000 0.825 14 L CB 1.091 43.074 42.059 -0.127 0.000 1.117 14 L HN -0.213 nan 8.230 nan 0.000 0.456 15 V N 3.853 123.885 119.914 0.197 0.000 2.409 15 V HA 0.312 4.433 4.120 0.002 0.000 0.291 15 V C -2.142 174.104 176.094 0.253 0.000 1.020 15 V CA -1.875 60.539 62.300 0.192 0.000 0.848 15 V CB 1.746 33.644 31.823 0.124 0.000 0.990 15 V HN 0.619 nan 8.190 nan 0.000 0.430 16 P HA 0.302 nan 4.420 nan 0.000 0.266 16 P C -0.448 176.859 177.300 0.012 0.000 1.195 16 P CA 0.369 63.460 63.100 -0.015 0.000 0.768 16 P CB 0.709 32.387 31.700 -0.038 0.000 0.838 20 A N 0.220 122.794 122.820 -0.410 0.000 2.475 20 A HA 0.268 4.589 4.320 0.002 0.000 0.239 20 A C 0.396 177.743 177.584 -0.395 0.000 1.087 20 A CA -0.013 51.501 52.037 -0.873 0.000 0.779 20 A CB -0.318 18.173 19.000 -0.848 0.000 1.036 20 A HN 0.480 nan 8.150 nan 0.000 0.506 21 E N -0.136 119.847 120.200 -0.362 0.000 2.384 21 E HA 0.354 4.705 4.350 0.002 0.000 0.266 21 E C 1.085 177.588 176.600 -0.162 0.000 1.012 21 E CA 0.809 57.084 56.400 -0.209 0.000 0.901 21 E CB 0.298 29.890 29.700 -0.180 0.000 0.967 21 E HN 1.290 nan 8.360 nan 0.000 0.435 22 G N 3.170 111.902 108.800 -0.114 0.000 2.189 22 G HA2 -0.332 3.629 3.960 0.002 0.000 0.267 22 G HA3 -0.332 3.629 3.960 0.002 0.000 0.267 22 G C 0.262 175.114 174.900 -0.080 0.000 0.975 22 G CA 0.398 45.447 45.100 -0.085 0.000 0.644 22 G HN 0.482 nan 8.290 nan 0.000 0.537 23 R N -0.634 119.807 120.500 -0.098 0.000 2.902 23 R HA 0.603 4.944 4.340 0.002 0.000 0.258 23 R C -0.313 175.951 176.300 -0.059 0.000 1.071 23 R CA -0.659 55.398 56.100 -0.073 0.000 1.024 23 R CB 0.924 31.176 30.300 -0.081 0.000 1.184 23 R HN 0.045 nan 8.270 nan 0.000 0.492 24 D N -0.493 119.883 120.400 -0.040 0.000 2.520 24 D HA 0.212 4.853 4.640 0.002 0.000 0.223 24 D C 0.348 176.626 176.300 -0.036 0.000 1.186 24 D CA 0.270 54.251 54.000 -0.033 0.000 0.821 24 D CB 1.682 42.469 40.800 -0.022 0.000 1.072 24 D HN 0.687 nan 8.370 nan 0.000 0.518 25 G N -1.082 107.694 108.800 -0.041 0.000 2.706 25 G HA2 0.435 4.396 3.960 0.002 0.000 0.307 25 G HA3 0.435 4.396 3.960 0.002 0.000 0.307 25 G C 0.194 175.056 174.900 -0.063 0.000 1.307 25 G CA 0.034 45.093 45.100 -0.068 0.000 0.790 25 G HN 0.097 nan 8.290 nan 0.000 0.503 26 G N -1.474 107.278 108.800 -0.080 0.000 2.149 26 G HA2 0.196 4.157 3.960 0.002 0.000 0.235 26 G HA3 0.196 4.157 3.960 0.002 0.000 0.235 26 G C 0.184 175.041 174.900 -0.072 0.000 1.018 26 G CA 1.209 46.310 45.100 0.002 0.000 0.728 26 G HN 1.849 nan 8.290 nan 0.000 0.508 27 S N -0.788 114.718 115.700 -0.323 0.000 2.614 27 S HA 0.816 5.287 4.470 0.002 0.000 0.275 27 S C -1.009 173.270 174.600 -0.534 0.000 1.161 27 S CA -0.601 57.429 58.200 -0.283 0.000 0.969 27 S CB 1.133 64.366 63.200 0.054 0.000 1.059 27 S HN 0.650 nan 8.310 nan 0.000 0.482 28 Y N 1.573 121.806 120.300 -0.112 0.000 2.597 28 Y HA 0.621 5.172 4.550 0.001 0.000 0.340 28 Y C -0.084 175.846 175.900 0.050 0.000 1.097 28 Y CA -1.009 57.087 58.100 -0.006 0.000 1.037 28 Y CB 1.726 40.167 38.460 -0.031 0.000 1.305 28 Y HN 0.743 nan 8.280 nan 0.000 0.463 29 R N 1.937 122.612 120.500 0.293 0.000 2.750 29 R HA 0.730 5.071 4.340 0.002 0.000 0.281 29 R C -1.530 174.864 176.300 0.157 0.000 0.972 29 R CA -0.942 55.306 56.100 0.248 0.000 0.912 29 R CB 1.930 32.373 30.300 0.238 0.000 1.187 29 R HN 0.869 nan 8.270 nan 0.000 0.464 30 R N 3.314 123.877 120.500 0.105 0.000 2.483 30 R HA 0.150 4.491 4.340 0.002 0.000 0.303 30 R C -1.349 174.961 176.300 0.017 0.000 0.987 30 R CA -0.550 55.583 56.100 0.054 0.000 0.881 30 R CB 1.796 32.115 30.300 0.031 0.000 1.177 30 R HN 0.769 nan 8.270 nan 0.000 0.451 31 Q N 4.831 124.638 119.800 0.011 0.000 2.296 31 Q HA 0.122 4.463 4.340 0.002 0.000 0.262 31 Q C 0.473 176.432 176.000 -0.069 0.000 0.981 31 Q CA -0.234 55.559 55.803 -0.015 0.000 0.905 31 Q CB 0.936 29.669 28.738 -0.010 0.000 1.186 31 Q HN 0.652 nan 8.270 nan 0.000 0.399 32 I N 3.266 123.768 120.570 -0.114 0.000 2.810 32 I HA 0.123 4.294 4.170 0.002 0.000 0.262 32 I C 0.090 176.179 176.117 -0.047 0.000 1.131 32 I CA 0.705 61.830 61.300 -0.292 0.000 1.453 32 I CB -0.207 37.533 38.000 -0.433 0.000 1.161 32 I HN 0.690 nan 8.210 nan 0.000 0.444 33 W N 1.260 122.474 121.300 -0.144 0.000 3.372 33 W HA 0.468 5.130 4.660 0.002 0.000 0.315 33 W C -0.996 175.500 176.519 -0.038 0.000 1.223 33 W CA -0.444 56.861 57.345 -0.066 0.000 1.202 33 W CB 1.076 30.503 29.460 -0.055 0.000 1.367 33 W HN -0.136 nan 8.180 nan 0.000 0.531 34 Q N 3.831 123.115 119.800 -0.860 0.000 2.347 34 Q HA 0.234 4.575 4.340 0.002 0.000 0.271 34 Q C -1.038 174.035 176.000 -1.545 0.000 1.064 34 Q CA -0.756 54.527 55.803 -0.867 0.000 0.800 34 Q CB 1.995 30.485 28.738 -0.413 0.000 1.304 34 Q HN 0.433 nan 8.270 nan 0.000 0.438 35 D N 1.660 121.320 120.400 -1.233 0.000 2.443 35 D HA -0.061 4.580 4.640 0.002 0.000 0.239 35 D C -0.045 176.013 176.300 -0.403 0.000 1.136 35 D CA 0.228 53.774 54.000 -0.756 0.000 0.879 35 D CB 0.943 41.659 40.800 -0.140 0.000 1.195 35 D HN 0.607 nan 8.370 nan 0.000 0.443 36 D N 2.246 122.508 120.400 -0.229 0.000 2.676 36 D HA 0.011 4.652 4.640 0.002 0.000 0.239 36 D C 0.450 176.704 176.300 -0.077 0.000 1.213 36 D CA -0.411 53.503 54.000 -0.144 0.000 0.835 36 D CB -0.674 40.077 40.800 -0.083 0.000 1.009 36 D HN 0.106 nan 8.370 nan 0.000 0.479 37 V N -3.974 115.895 119.914 -0.075 0.000 3.345 37 V HA 0.392 4.513 4.120 0.002 0.000 0.308 37 V C 1.400 177.466 176.094 -0.046 0.000 1.168 37 V CA -0.843 61.433 62.300 -0.040 0.000 1.024 37 V CB 1.147 32.959 31.823 -0.018 0.000 1.211 37 V HN -0.102 nan 8.190 nan 0.000 0.461 38 E N 0.496 120.678 120.200 -0.030 0.000 2.106 38 E HA -0.085 4.266 4.350 0.002 0.000 0.192 38 E C 0.165 176.745 176.600 -0.033 0.000 0.984 38 E CA 1.656 58.039 56.400 -0.029 0.000 0.806 38 E CB 0.057 29.747 29.700 -0.018 0.000 0.750 38 E HN 0.733 nan 8.360 nan 0.000 0.458 39 N N -0.194 118.488 118.700 -0.030 0.000 2.785 39 N HA 0.138 4.879 4.740 0.002 0.000 0.224 39 N C -0.990 174.506 175.510 -0.023 0.000 1.448 39 N CA -0.045 52.988 53.050 -0.028 0.000 0.748 39 N CB 0.760 39.236 38.487 -0.017 0.000 1.385 39 N HN 0.071 nan 8.380 nan 0.000 0.538 40 G N -0.528 108.248 108.800 -0.040 0.000 2.753 40 G HA2 0.430 4.391 3.960 0.002 0.000 0.285 40 G HA3 0.430 4.391 3.960 0.002 0.000 0.285 40 G C -0.474 174.421 174.900 -0.007 0.000 1.344 40 G CA -0.311 44.777 45.100 -0.020 0.000 1.050 40 G HN 0.192 nan 8.290 nan 0.000 0.532 41 T N 0.368 114.952 114.554 0.050 0.000 2.940 41 T HA 0.323 4.674 4.350 0.002 0.000 0.309 41 T C 0.058 174.816 174.700 0.097 0.000 1.056 41 T CA 0.761 62.924 62.100 0.105 0.000 1.137 41 T CB 0.240 69.225 68.868 0.195 0.000 0.976 41 T HN 0.209 nan 8.240 nan 0.000 0.547 42 I N 2.376 123.001 120.570 0.092 0.000 2.545 42 I HA 0.447 4.618 4.170 0.002 0.000 0.292 42 I C -0.680 175.516 176.117 0.132 0.000 1.040 42 I CA -1.094 60.254 61.300 0.079 0.000 1.068 42 I CB 2.222 40.225 38.000 0.006 0.000 1.251 42 I HN 0.263 nan 8.210 nan 0.000 0.424 43 V N 4.835 124.854 119.914 0.175 0.000 2.448 43 V HA 0.847 4.968 4.120 0.002 0.000 0.295 43 V C -0.134 175.990 176.094 0.049 0.000 1.025 43 V CA -0.366 62.003 62.300 0.116 0.000 0.859 43 V CB 1.413 33.315 31.823 0.130 0.000 0.988 43 V HN 0.852 nan 8.190 nan 0.000 0.431 44 A N 4.121 126.955 122.820 0.024 0.000 2.572 44 A HA 0.870 5.191 4.320 0.002 0.000 0.295 44 A C -1.042 176.556 177.584 0.024 0.000 1.072 44 A CA -0.584 51.459 52.037 0.010 0.000 0.691 44 A CB 1.903 20.918 19.000 0.025 0.000 1.291 44 A HN 0.578 nan 8.150 nan 0.000 0.404 45 V N 1.013 120.942 119.914 0.025 0.000 2.607 45 V HA 0.433 4.554 4.120 0.002 0.000 0.289 45 V C -0.086 176.105 176.094 0.162 0.000 1.053 45 V CA 0.016 62.349 62.300 0.055 0.000 0.996 45 V CB 1.104 32.936 31.823 0.015 0.000 0.995 45 V HN 0.934 nan 8.190 nan 0.000 0.476 49 E N 0.700 120.887 120.200 -0.022 0.000 2.280 49 E HA 0.500 4.851 4.350 0.002 0.000 0.261 49 E C -2.492 174.193 176.600 0.141 0.000 1.088 49 E CA -1.770 54.667 56.400 0.061 0.000 0.915 49 E CB 0.410 30.147 29.700 0.063 0.000 1.141 49 E HN 0.372 nan 8.360 nan 0.000 0.433 50 P HA 0.092 nan 4.420 nan 0.000 0.263 50 P C -0.202 177.158 177.300 0.099 0.000 1.175 50 P CA 0.826 63.992 63.100 0.110 0.000 0.761 50 P CB 0.362 32.102 31.700 0.067 0.000 0.794 51 G N 2.066 110.930 108.800 0.106 0.000 2.369 51 G HA2 0.206 4.167 3.960 0.002 0.000 0.293 51 G HA3 0.206 4.167 3.960 0.002 0.000 0.293 51 G C -1.926 172.949 174.900 -0.041 0.000 1.301 51 G CA -0.810 44.267 45.100 -0.038 0.000 0.913 51 G HN 0.336 nan 8.290 nan 0.000 0.540 52 I N 0.688 121.128 120.570 -0.216 0.000 2.336 52 I HA 0.467 4.638 4.170 0.002 0.000 0.292 52 I C -0.914 174.995 176.117 -0.347 0.000 0.991 52 I CA -0.771 60.444 61.300 -0.143 0.000 1.227 52 I CB 0.763 38.693 38.000 -0.117 0.000 1.366 52 I HN 0.434 nan 8.210 nan 0.000 0.466 53 Y N 4.727 124.991 120.300 -0.059 0.000 2.332 53 Y HA 0.383 4.934 4.550 0.001 0.000 0.326 53 Y C 0.344 175.995 175.900 -0.415 0.000 0.978 53 Y CA -0.662 57.325 58.100 -0.189 0.000 1.205 53 Y CB 1.279 39.781 38.460 0.071 0.000 1.131 53 Y HN 0.445 nan 8.280 nan 0.000 0.462 54 N N 3.182 121.594 118.700 -0.481 0.000 2.407 54 N HA 0.307 5.048 4.740 0.002 0.000 0.277 54 N C -1.801 173.342 175.510 -0.611 0.000 0.995 54 N CA -0.552 52.257 53.050 -0.403 0.000 0.903 54 N CB 1.299 39.660 38.487 -0.209 0.000 1.218 54 N HN 0.517 nan 8.380 nan 0.000 0.487 55 Y N 0.757 121.052 120.300 -0.008 0.000 2.341 55 Y HA 0.502 5.053 4.550 0.001 0.000 0.338 55 Y C 0.696 176.584 175.900 -0.020 0.000 0.965 55 Y CA -0.812 57.276 58.100 -0.020 0.000 1.108 55 Y CB 1.360 39.799 38.460 -0.035 0.000 1.180 55 Y HN 0.446 nan 8.280 nan 0.000 0.458 56 A N 1.925 124.807 122.820 0.105 0.000 2.327 56 A HA 0.565 4.886 4.320 0.002 0.000 0.255 56 A C 0.843 178.472 177.584 0.075 0.000 1.099 56 A CA 0.002 52.076 52.037 0.062 0.000 0.801 56 A CB -0.259 18.762 19.000 0.034 0.000 1.062 56 A HN 0.952 nan 8.150 nan 0.000 0.496 57 G N -0.325 108.502 108.800 0.045 0.000 2.432 57 G HA2 0.455 4.416 3.960 0.002 0.000 0.239 57 G HA3 0.455 4.416 3.960 0.002 0.000 0.239 57 G C 0.047 174.966 174.900 0.031 0.000 1.291 57 G CA -0.263 44.859 45.100 0.036 0.000 0.863 57 G HN 0.761 nan 8.290 nan 0.000 0.560 58 R N 0.814 121.329 120.500 0.024 0.000 2.854 58 R HA 0.251 4.592 4.340 0.002 0.000 0.271 58 R C -1.187 175.119 176.300 0.009 0.000 0.994 58 R CA -0.967 55.142 56.100 0.015 0.000 0.945 58 R CB 1.795 32.099 30.300 0.007 0.000 1.194 58 R HN 0.360 nan 8.270 nan 0.000 0.476 59 D N 2.827 123.230 120.400 0.005 0.000 2.801 59 D HA 0.205 4.846 4.640 0.002 0.000 0.232 59 D C -0.649 175.652 176.300 0.002 0.000 1.128 59 D CA 0.272 54.275 54.000 0.004 0.000 1.003 59 D CB -0.254 40.548 40.800 0.004 0.000 1.110 59 D HN 0.204 nan 8.370 nan 0.000 0.477 60 L N -2.620 118.604 121.223 0.002 0.000 2.710 60 L HA 0.570 4.911 4.340 0.002 0.000 0.260 60 L C -0.844 176.028 176.870 0.004 0.000 0.993 60 L CA -0.950 53.890 54.840 0.000 0.000 0.877 60 L CB 1.833 43.888 42.059 -0.008 0.000 1.461 60 L HN -0.361 nan 8.230 nan 0.000 0.413 61 E N 1.116 121.320 120.200 0.007 0.000 2.179 61 E HA 0.514 4.865 4.350 0.002 0.000 0.275 61 E C -1.319 175.288 176.600 0.012 0.000 0.945 61 E CA -0.361 56.045 56.400 0.010 0.000 0.792 61 E CB 2.541 32.246 29.700 0.009 0.000 1.125 61 E HN 0.736 nan 8.360 nan 0.000 0.397 62 E N 1.298 121.509 120.200 0.018 0.000 2.314 62 E HA 0.420 4.771 4.350 0.002 0.000 0.272 62 E C -1.389 175.226 176.600 0.026 0.000 0.884 62 E CA -0.485 55.935 56.400 0.033 0.000 0.753 62 E CB 1.764 31.494 29.700 0.050 0.000 1.213 62 E HN 0.235 nan 8.360 nan 0.000 0.432 63 T N 4.055 118.626 114.554 0.028 0.000 2.848 63 T HA 0.524 4.875 4.350 0.002 0.000 0.285 63 T C -1.104 173.632 174.700 0.059 0.000 0.995 63 T CA -0.565 61.519 62.100 -0.027 0.000 0.970 63 T CB 0.287 69.126 68.868 -0.047 0.000 0.976 63 T HN 0.403 nan 8.240 nan 0.000 0.441 64 F N 1.188 121.108 119.950 -0.051 0.000 2.611 64 F HA 0.925 5.453 4.527 0.002 0.000 0.324 64 F C -1.151 174.616 175.800 -0.055 0.000 1.061 64 F CA -1.551 56.421 58.000 -0.048 0.000 0.954 64 F CB 1.055 40.032 39.000 -0.039 0.000 1.301 64 F HN 0.381 nan 8.300 nan 0.000 0.482 65 V N 2.872 122.933 119.914 0.245 0.000 2.588 65 V HA 0.622 4.743 4.120 0.002 0.000 0.304 65 V C -1.112 175.074 176.094 0.155 0.000 1.042 65 V CA -0.869 61.506 62.300 0.124 0.000 0.877 65 V CB 1.980 33.814 31.823 0.019 0.000 0.996 65 V HN 0.846 nan 8.190 nan 0.000 0.425 66 V N 7.514 127.493 119.914 0.109 0.000 2.508 66 V HA 0.178 4.299 4.120 0.002 0.000 0.281 66 V C 0.927 176.947 176.094 -0.123 0.000 1.041 66 V CA 0.306 62.549 62.300 -0.095 0.000 1.016 66 V CB 1.161 32.955 31.823 -0.050 0.000 0.984 66 V HN 0.789 nan 8.190 nan 0.000 0.478 67 V N 3.338 123.132 119.914 -0.199 0.000 3.212 67 V HA 0.225 4.346 4.120 0.002 0.000 0.244 67 V C 0.620 176.632 176.094 -0.137 0.000 1.151 67 V CA 0.625 62.846 62.300 -0.130 0.000 1.119 67 V CB 0.055 31.818 31.823 -0.100 0.000 0.838 67 V HN 0.906 nan 8.190 nan 0.000 0.470 68 E N -0.589 119.482 120.200 -0.216 0.000 2.293 68 E HA 0.561 4.912 4.350 0.002 0.000 0.270 68 E C -0.039 176.457 176.600 -0.173 0.000 0.879 68 E CA 0.113 56.423 56.400 -0.150 0.000 0.756 68 E CB 2.384 32.014 29.700 -0.117 0.000 1.208 68 E HN 0.350 nan 8.360 nan 0.000 0.428 69 G N 1.953 110.739 108.800 -0.024 0.000 2.756 69 G HA2 -0.195 3.766 3.960 0.002 0.000 0.678 69 G HA3 -0.195 3.766 3.960 0.002 0.000 0.678 69 G C -0.860 174.164 174.900 0.207 0.000 1.349 69 G CA -0.718 44.448 45.100 0.109 0.000 0.847 69 G HN 0.513 nan 8.290 nan 0.000 0.548 70 E N -0.780 119.587 120.200 0.279 0.000 2.312 70 E HA 0.742 5.093 4.350 0.002 0.000 0.267 70 E C 0.046 176.807 176.600 0.268 0.000 0.894 70 E CA -0.433 56.126 56.400 0.266 0.000 0.773 70 E CB 2.176 31.969 29.700 0.156 0.000 1.241 70 E HN 1.522 nan 8.360 nan 0.000 0.432 71 A N 1.870 124.829 122.820 0.232 0.000 2.594 71 A HA 0.556 4.877 4.320 0.002 0.000 0.295 71 A C -1.527 176.159 177.584 0.171 0.000 1.071 71 A CA -0.703 51.420 52.037 0.144 0.000 0.685 71 A CB 0.936 19.947 19.000 0.019 0.000 1.285 71 A HN 0.491 nan 8.150 nan 0.000 0.405 72 L N 1.708 123.018 121.223 0.145 0.000 2.292 72 L HA 0.508 4.849 4.340 0.002 0.000 0.284 72 L C -0.766 176.231 176.870 0.212 0.000 1.065 72 L CA -0.389 54.543 54.840 0.154 0.000 0.806 72 L CB 0.961 43.078 42.059 0.097 0.000 1.175 72 L HN 0.773 nan 8.230 nan 0.000 0.431 73 Y N 2.868 123.218 120.300 0.083 0.000 2.442 73 Y HA 0.578 5.129 4.550 0.002 0.000 0.344 73 Y C -0.480 175.468 175.900 0.080 0.000 0.976 73 Y CA -0.746 57.414 58.100 0.099 0.000 1.040 73 Y CB 2.051 40.596 38.460 0.142 0.000 1.228 73 Y HN 0.623 nan 8.280 nan 0.000 0.451 74 S N 4.644 119.945 115.700 -0.665 0.000 2.564 74 S HA 0.676 5.147 4.470 0.002 0.000 0.274 74 S C -1.702 172.537 174.600 -0.602 0.000 1.124 74 S CA -1.084 56.837 58.200 -0.464 0.000 0.869 74 S CB 2.347 65.434 63.200 -0.188 0.000 1.105 74 S HN 0.708 nan 8.310 nan 0.000 0.472 75 Q N 1.017 120.635 119.800 -0.303 0.000 2.365 75 Q HA 0.728 5.069 4.340 0.002 0.000 0.269 75 Q C 0.571 176.525 176.000 -0.077 0.000 1.061 75 Q CA -0.485 55.223 55.803 -0.160 0.000 0.816 75 Q CB 1.954 30.667 28.738 -0.042 0.000 1.325 75 Q HN 1.403 nan 8.270 nan 0.000 0.446 76 A N 1.813 124.603 122.820 -0.050 0.000 5.395 76 A HA -0.396 3.925 4.320 0.002 0.000 0.324 76 A C 0.874 178.437 177.584 -0.034 0.000 1.813 76 A CA 1.863 53.882 52.037 -0.029 0.000 0.714 76 A CB -1.897 17.095 19.000 -0.014 0.000 1.374 76 A HN 1.027 nan 8.150 nan 0.000 0.390 77 D N -0.056 120.331 120.400 -0.023 0.000 2.358 77 D HA 0.664 5.305 4.640 0.002 0.000 0.224 77 D C 0.523 176.812 176.300 -0.019 0.000 1.123 77 D CA 1.317 55.305 54.000 -0.020 0.000 0.833 77 D CB -0.558 40.235 40.800 -0.012 0.000 0.946 77 D HN 1.885 nan 8.370 nan 0.000 0.505 78 A N 0.615 123.421 122.820 -0.024 0.000 2.371 78 A HA 0.480 4.801 4.320 0.002 0.000 0.257 78 A C 0.004 177.578 177.584 -0.016 0.000 1.089 78 A CA -0.407 51.622 52.037 -0.014 0.000 0.794 78 A CB 0.405 19.401 19.000 -0.007 0.000 1.029 78 A HN 0.299 nan 8.150 nan 0.000 0.488 79 D N 2.168 122.567 120.400 -0.001 0.000 2.455 79 D HA 0.281 4.923 4.640 0.002 0.000 0.241 79 D C -2.224 174.083 176.300 0.012 0.000 1.138 79 D CA -0.321 53.681 54.000 0.004 0.000 0.877 79 D CB 0.274 41.081 40.800 0.012 0.000 1.187 79 D HN 0.234 nan 8.370 nan 0.000 0.451 80 P HA 0.092 nan 4.420 nan 0.000 0.272 80 P C -0.490 176.850 177.300 0.067 0.000 1.223 80 P CA -0.315 62.805 63.100 0.033 0.000 0.784 80 P CB 0.762 32.479 31.700 0.030 0.000 0.923 81 V N 2.296 122.278 119.914 0.114 0.000 2.769 81 V HA 0.336 4.457 4.120 0.002 0.000 0.312 81 V C 0.213 176.396 176.094 0.149 0.000 1.061 81 V CA -0.845 61.529 62.300 0.123 0.000 0.931 81 V CB 1.996 33.904 31.823 0.142 0.000 1.010 81 V HN 0.421 nan 8.190 nan 0.000 0.433 82 K N 4.503 124.974 120.400 0.118 0.000 2.258 82 K HA 0.548 4.869 4.320 0.002 0.000 0.284 82 K C -0.522 176.156 176.600 0.131 0.000 1.051 82 K CA -0.307 56.056 56.287 0.126 0.000 0.923 82 K CB 0.592 33.150 32.500 0.096 0.000 1.046 82 K HN 0.703 nan 8.250 nan 0.000 0.474 83 I N 0.301 120.972 120.570 0.168 0.000 2.750 83 I HA 0.820 4.991 4.170 0.002 0.000 0.308 83 I C 0.045 176.272 176.117 0.184 0.000 1.016 83 I CA -0.727 60.668 61.300 0.158 0.000 1.098 83 I CB 2.196 40.294 38.000 0.164 0.000 1.279 83 I HN 0.682 nan 8.210 nan 0.000 0.454 84 G N 2.766 111.650 108.800 0.140 0.000 2.634 84 G HA2 0.549 4.510 3.960 0.002 0.000 0.309 84 G HA3 0.549 4.510 3.960 0.002 0.000 0.309 84 G C -3.266 171.666 174.900 0.053 0.000 1.299 84 G CA -1.298 43.871 45.100 0.115 0.000 0.798 84 G HN 0.427 nan 8.290 nan 0.000 0.490 85 P HA 0.284 nan 4.420 nan 0.000 0.261 85 P C 0.912 178.208 177.300 -0.006 0.000 1.183 85 P CA 2.029 65.119 63.100 -0.016 0.000 0.761 85 P CB 0.891 32.580 31.700 -0.018 0.000 0.785 86 G N 1.958 110.748 108.800 -0.015 0.000 2.213 86 G HA2 -0.232 3.729 3.960 0.002 0.000 0.236 86 G HA3 -0.232 3.729 3.960 0.002 0.000 0.236 86 G C 0.328 175.217 174.900 -0.019 0.000 0.991 86 G CA -0.175 44.916 45.100 -0.015 0.000 0.629 86 G HN 0.551 nan 8.290 nan 0.000 0.517 87 S N 0.678 116.373 115.700 -0.009 0.000 2.510 87 S HA 0.556 5.027 4.470 0.002 0.000 0.279 87 S C 0.404 174.952 174.600 -0.086 0.000 1.284 87 S CA 0.141 58.322 58.200 -0.032 0.000 1.059 87 S CB 0.776 63.976 63.200 0.001 0.000 0.901 87 S HN 0.402 nan 8.310 nan 0.000 0.491 88 I N 3.589 124.075 120.570 -0.140 0.000 2.354 88 I HA 0.420 4.591 4.170 0.002 0.000 0.292 88 I C -0.664 175.242 176.117 -0.351 0.000 0.989 88 I CA -0.646 60.524 61.300 -0.216 0.000 1.188 88 I CB 1.565 39.484 38.000 -0.134 0.000 1.342 88 I HN 0.236 nan 8.210 nan 0.000 0.457 89 V N 4.811 124.333 119.914 -0.653 0.000 2.531 89 V HA 0.420 4.541 4.120 0.002 0.000 0.301 89 V C -0.200 175.560 176.094 -0.556 0.000 1.034 89 V CA -0.459 61.395 62.300 -0.743 0.000 0.865 89 V CB 1.942 32.912 31.823 -1.422 0.000 0.995 89 V HN 0.740 nan 8.190 nan 0.000 0.424 90 S N 4.734 120.273 115.700 -0.267 0.000 2.509 90 S HA 0.752 5.223 4.470 0.002 0.000 0.297 90 S C -0.565 174.006 174.600 -0.048 0.000 1.118 90 S CA -0.453 57.666 58.200 -0.135 0.000 1.074 90 S CB 1.629 64.781 63.200 -0.080 0.000 1.038 90 S HN 0.694 nan 8.310 nan 0.000 0.498 91 I N 2.314 122.886 120.570 0.002 0.000 2.500 91 I HA 0.607 4.778 4.170 0.002 0.000 0.286 91 I C -0.170 175.967 176.117 0.033 0.000 1.063 91 I CA -0.676 60.655 61.300 0.052 0.000 1.062 91 I CB 1.064 39.135 38.000 0.118 0.000 1.223 91 I HN 0.753 nan 8.210 nan 0.000 0.435 92 A N 6.733 129.569 122.820 0.027 0.000 2.366 92 A HA 0.253 4.574 4.320 0.002 0.000 0.249 92 A C -0.002 177.593 177.584 0.019 0.000 1.084 92 A CA -0.417 51.630 52.037 0.018 0.000 0.794 92 A CB 0.373 19.381 19.000 0.014 0.000 1.034 92 A HN 0.806 nan 8.150 nan 0.000 0.491 93 K N 0.302 120.710 120.400 0.013 0.000 2.530 93 K HA 0.228 4.549 4.320 0.002 0.000 0.280 93 K C 1.152 177.760 176.600 0.014 0.000 1.004 93 K CA 1.266 57.560 56.287 0.012 0.000 1.071 93 K CB -0.318 32.188 32.500 0.009 0.000 0.876 93 K HN 1.739 nan 8.250 nan 0.000 0.487 94 G N 2.086 110.895 108.800 0.015 0.000 2.184 94 G HA2 -0.243 3.718 3.960 0.002 0.000 0.264 94 G HA3 -0.243 3.718 3.960 0.002 0.000 0.264 94 G C -0.114 174.797 174.900 0.019 0.000 0.975 94 G CA 0.179 45.288 45.100 0.016 0.000 0.642 94 G HN 0.524 nan 8.290 nan 0.000 0.536 95 V N 3.362 123.291 119.914 0.024 0.000 2.406 95 V HA 0.482 4.603 4.120 0.002 0.000 0.272 95 V C -1.070 175.046 176.094 0.036 0.000 1.043 95 V CA -1.241 61.075 62.300 0.026 0.000 0.915 95 V CB 1.515 33.356 31.823 0.031 0.000 0.988 95 V HN 0.258 nan 8.190 nan 0.000 0.466 96 P HA 0.394 nan 4.420 nan 0.000 0.279 96 P C -0.734 176.581 177.300 0.024 0.000 1.252 96 P CA -0.261 62.862 63.100 0.038 0.000 0.811 96 P CB 1.608 33.318 31.700 0.016 0.000 1.035 97 S N 0.570 116.303 115.700 0.056 0.000 2.607 97 S HA 0.709 5.180 4.470 0.002 0.000 0.273 97 S C -0.993 173.620 174.600 0.023 0.000 1.148 97 S CA -0.947 57.245 58.200 -0.012 0.000 0.833 97 S CB 2.312 65.552 63.200 0.067 0.000 1.130 97 S HN 0.595 nan 8.310 nan 0.000 0.470 98 R N 0.803 121.239 120.500 -0.106 0.000 2.538 98 R HA 0.664 5.005 4.340 0.002 0.000 0.292 98 R C -2.100 174.211 176.300 0.018 0.000 1.008 98 R CA -0.712 55.372 56.100 -0.027 0.000 0.896 98 R CB 1.055 31.316 30.300 -0.066 0.000 1.187 98 R HN 0.738 nan 8.270 nan 0.000 0.440 99 L N 3.124 124.459 121.223 0.187 0.000 2.313 99 L HA 0.441 4.782 4.340 0.002 0.000 0.283 99 L C -0.313 176.681 176.870 0.207 0.000 1.013 99 L CA -0.354 54.633 54.840 0.245 0.000 0.816 99 L CB 1.895 44.104 42.059 0.249 0.000 1.236 99 L HN 0.624 nan 8.230 nan 0.000 0.419 100 E N 4.350 124.637 120.200 0.145 0.000 2.121 100 E HA 0.308 4.659 4.350 0.002 0.000 0.255 100 E C -0.816 175.844 176.600 0.100 0.000 0.906 100 E CA -0.718 55.754 56.400 0.119 0.000 0.745 100 E CB 0.715 30.459 29.700 0.073 0.000 1.155 100 E HN 0.363 nan 8.360 nan 0.000 0.424 101 I N 6.062 126.705 120.570 0.122 0.000 2.471 101 I HA -0.006 4.165 4.170 0.002 0.000 0.286 101 I C 1.061 177.228 176.117 0.083 0.000 1.079 101 I CA 0.303 61.627 61.300 0.040 0.000 1.398 101 I CB 0.816 38.836 38.000 0.032 0.000 1.403 101 I HN 0.826 nan 8.210 nan 0.000 0.530 102 L N 4.655 125.931 121.223 0.089 0.000 2.408 102 L HA 0.090 4.431 4.340 0.002 0.000 0.215 102 L C 0.637 177.560 176.870 0.087 0.000 1.081 102 L CA 0.395 55.286 54.840 0.086 0.000 0.840 102 L CB -0.022 42.089 42.059 0.087 0.000 1.002 102 L HN 0.764 nan 8.230 nan 0.000 0.468 103 S N -2.317 113.450 115.700 0.113 0.000 2.550 103 S HA 0.378 4.849 4.470 0.002 0.000 0.270 103 S C -0.339 174.337 174.600 0.128 0.000 1.145 103 S CA -0.780 57.480 58.200 0.101 0.000 0.852 103 S CB 1.582 64.835 63.200 0.089 0.000 1.119 103 S HN -0.039 nan 8.310 nan 0.000 0.465 104 S N 1.419 117.172 115.700 0.088 0.000 2.931 104 S HA 0.153 4.624 4.470 0.002 0.000 0.342 104 S C -0.673 173.998 174.600 0.117 0.000 1.220 104 S CA 0.209 58.456 58.200 0.077 0.000 1.045 104 S CB -0.852 62.369 63.200 0.036 0.000 0.758 104 S HN 0.580 nan 8.310 nan 0.000 0.508 105 F N 3.974 123.864 119.950 -0.101 0.000 2.520 105 F HA 0.590 5.118 4.527 0.001 0.000 0.322 105 F C 0.083 175.789 175.800 -0.156 0.000 1.103 105 F CA -0.869 57.069 58.000 -0.104 0.000 0.926 105 F CB 1.141 40.073 39.000 -0.113 0.000 1.154 105 F HN 0.406 nan 8.300 nan 0.000 0.453 106 R N 5.233 125.450 120.500 -0.473 0.000 2.538 106 R HA 0.397 4.738 4.340 0.002 0.000 0.292 106 R C -1.439 174.556 176.300 -0.509 0.000 1.008 106 R CA -1.118 54.771 56.100 -0.351 0.000 0.896 106 R CB 2.551 32.738 30.300 -0.189 0.000 1.187 106 R HN 0.715 nan 8.270 nan 0.000 0.440 107 K N 1.741 121.976 120.400 -0.276 0.000 2.340 107 K HA 0.548 4.869 4.320 0.002 0.000 0.244 107 K C -1.228 175.356 176.600 -0.026 0.000 0.973 107 K CA -0.977 55.208 56.287 -0.170 0.000 0.828 107 K CB 1.930 34.336 32.500 -0.157 0.000 1.226 107 K HN 0.276 nan 8.250 nan 0.000 0.437 108 L N 1.786 123.017 121.223 0.013 0.000 2.298 108 L HA 0.600 4.941 4.340 0.002 0.000 0.284 108 L C -1.231 175.690 176.870 0.085 0.000 1.013 108 L CA -0.189 54.669 54.840 0.031 0.000 0.824 108 L CB 1.372 43.435 42.059 0.007 0.000 1.221 108 L HN 0.928 nan 8.230 nan 0.000 0.418 109 A N 3.087 125.949 122.820 0.070 0.000 2.330 109 A HA 0.809 5.130 4.320 0.002 0.000 0.327 109 A C -0.441 177.182 177.584 0.065 0.000 1.155 109 A CA -0.469 51.626 52.037 0.096 0.000 0.803 109 A CB 1.004 20.023 19.000 0.032 0.000 1.208 109 A HN 0.629 nan 8.150 nan 0.000 0.477 110 T N 1.824 116.421 114.554 0.071 0.000 2.779 110 T HA 0.529 4.880 4.350 0.002 0.000 0.280 110 T C -0.612 174.118 174.700 0.049 0.000 0.987 110 T CA -0.231 61.904 62.100 0.058 0.000 0.966 110 T CB 1.008 69.903 68.868 0.046 0.000 0.933 110 T HN 0.438 nan 8.240 nan 0.000 0.442 111 V N 4.942 124.882 119.914 0.043 0.000 2.487 111 V HA 0.514 4.635 4.120 0.002 0.000 0.298 111 V C -0.661 175.451 176.094 0.031 0.000 1.028 111 V CA -0.841 61.473 62.300 0.024 0.000 0.860 111 V CB 1.477 33.300 31.823 -0.000 0.000 0.991 111 V HN 0.754 nan 8.190 nan 0.000 0.427 112 I N 7.327 127.911 120.570 0.024 0.000 2.390 112 I HA 0.430 4.601 4.170 0.002 0.000 0.283 112 I C -2.468 173.657 176.117 0.013 0.000 1.016 112 I CA -1.995 59.320 61.300 0.025 0.000 1.151 112 I CB 1.666 39.682 38.000 0.027 0.000 1.293 112 I HN 0.409 nan 8.210 nan 0.000 0.458 113 P HA 0.113 nan 4.420 nan 0.000 0.268 113 P C -0.540 176.763 177.300 0.005 0.000 1.204 113 P CA -0.203 62.898 63.100 0.003 0.000 0.768 113 P CB 0.525 32.224 31.700 -0.002 0.000 0.842 114 K N 3.330 123.732 120.400 0.003 0.000 2.920 114 K HA 0.303 4.624 4.320 0.002 0.000 0.175 114 K C -2.535 174.067 176.600 0.003 0.000 1.099 114 K CA -1.572 54.718 56.287 0.004 0.000 0.939 114 K CB 1.061 33.565 32.500 0.006 0.000 1.148 114 K HN 0.326 nan 8.250 nan 0.000 0.613 115 P HA 0.000 nan 4.420 nan 0.000 0.216 115 P CA 0.000 63.101 63.100 0.002 0.000 0.800 115 P CB 0.000 31.700 31.700 0.001 0.000 0.726