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_B 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 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.896 174.900 -0.007 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 5 I N 1.782 121.775 120.570 -0.961 0.000 2.498 5 I HA 0.579 4.749 4.170 -0.000 0.000 0.290 5 I C -0.678 174.855 176.117 -0.974 0.000 1.032 5 I CA -0.759 60.100 61.300 -0.735 0.000 1.073 5 I CB 1.569 39.373 38.000 -0.327 0.000 1.251 5 I HN -0.044 nan 8.210 nan 0.000 0.426 6 F N 3.570 123.526 119.950 0.009 0.000 2.603 6 F HA 0.466 4.993 4.527 -0.001 0.000 0.317 6 F C 0.050 175.852 175.800 0.003 0.000 1.066 6 F CA -0.950 57.057 58.000 0.010 0.000 0.941 6 F CB 1.242 40.254 39.000 0.021 0.000 1.291 6 F HN 0.304 nan 8.300 nan 0.000 0.472 7 N N 2.018 120.824 118.700 0.177 0.000 2.446 7 N HA 0.258 4.998 4.740 -0.000 0.000 0.265 7 N C 0.628 176.187 175.510 0.083 0.000 0.975 7 N CA -0.211 52.893 53.050 0.090 0.000 0.928 7 N CB 1.399 39.915 38.487 0.049 0.000 1.160 7 N HN 0.861 nan 8.380 nan 0.000 0.495 8 I N 2.373 122.980 120.570 0.062 0.000 2.423 8 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 8 I C 1.317 177.440 176.117 0.010 0.000 1.151 8 I CA 1.050 62.371 61.300 0.036 0.000 1.421 8 I CB 0.271 38.282 38.000 0.017 0.000 1.079 8 I HN 0.455 nan 8.210 nan 0.000 0.431 9 S N 0.044 115.748 115.700 0.007 0.000 2.481 9 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 9 S C 0.358 174.953 174.600 -0.009 0.000 0.996 9 S CA 0.350 58.545 58.200 -0.007 0.000 0.942 9 S CB -0.337 62.860 63.200 -0.006 0.000 0.768 9 S HN 0.406 nan 8.310 nan 0.000 0.520 10 D N 2.520 122.923 120.400 0.006 0.000 2.308 10 D HA 0.224 4.864 4.640 -0.000 0.000 0.251 10 D C -0.747 175.544 176.300 -0.014 0.000 1.127 10 D CA -0.136 53.865 54.000 0.002 0.000 0.876 10 D CB 0.689 41.504 40.800 0.025 0.000 1.176 10 D HN -0.041 nan 8.370 nan 0.000 0.446 11 D N 1.675 122.053 120.400 -0.036 0.000 2.522 11 D HA 0.173 4.812 4.640 -0.000 0.000 0.218 11 D C -0.591 175.680 176.300 -0.048 0.000 1.149 11 D CA -0.108 53.853 54.000 -0.065 0.000 0.981 11 D CB 0.423 41.161 40.800 -0.104 0.000 1.041 11 D HN -0.050 nan 8.370 nan 0.000 0.518 12 V N 2.091 121.989 119.914 -0.027 0.000 2.487 12 V HA 0.160 4.280 4.120 -0.000 0.000 0.298 12 V C 0.068 176.152 176.094 -0.016 0.000 1.028 12 V CA -0.893 61.400 62.300 -0.011 0.000 0.860 12 V CB 1.944 33.778 31.823 0.018 0.000 0.991 12 V HN 0.370 nan 8.190 nan 0.000 0.427 13 D N 2.233 122.625 120.400 -0.014 0.000 2.837 13 D HA -0.180 4.459 4.640 -0.000 0.000 0.230 13 D C -0.144 176.156 176.300 0.001 0.000 1.152 13 D CA 0.880 54.875 54.000 -0.009 0.000 0.736 13 D CB -0.750 40.041 40.800 -0.015 0.000 1.084 13 D HN 0.403 nan 8.370 nan 0.000 0.429 14 L N 0.276 121.497 121.223 -0.004 0.000 2.319 14 L HA 0.316 4.655 4.340 -0.000 0.000 0.280 14 L C 0.573 177.501 176.870 0.096 0.000 1.099 14 L CA -0.490 54.372 54.840 0.037 0.000 0.828 14 L CB 1.317 43.361 42.059 -0.025 0.000 1.150 14 L HN -0.227 nan 8.230 nan 0.000 0.442 15 V N 5.178 125.179 119.914 0.145 0.000 2.398 15 V HA 0.303 4.423 4.120 -0.000 0.000 0.286 15 V C -2.088 174.134 176.094 0.213 0.000 1.026 15 V CA -2.031 60.360 62.300 0.151 0.000 0.868 15 V CB 1.450 33.327 31.823 0.089 0.000 0.982 15 V HN 0.612 nan 8.190 nan 0.000 0.443 16 P HA 0.192 nan 4.420 nan 0.000 0.264 16 P C -0.353 176.923 177.300 -0.040 0.000 1.183 16 P CA 0.594 63.715 63.100 0.035 0.000 0.763 16 P CB 0.578 32.328 31.700 0.084 0.000 0.807 20 A N 0.408 123.077 122.820 -0.252 0.000 2.332 20 A HA 0.410 4.729 4.320 -0.000 0.000 0.258 20 A C 0.375 177.744 177.584 -0.359 0.000 1.087 20 A CA -0.354 51.273 52.037 -0.684 0.000 0.802 20 A CB -0.032 18.606 19.000 -0.604 0.000 1.042 20 A HN 0.528 nan 8.150 nan 0.000 0.489 21 E N -0.314 119.671 120.200 -0.358 0.000 2.442 21 E HA 0.288 4.638 4.350 -0.000 0.000 0.262 21 E C 1.147 177.657 176.600 -0.150 0.000 1.004 21 E CA 1.186 57.463 56.400 -0.205 0.000 0.928 21 E CB 0.201 29.797 29.700 -0.174 0.000 0.937 21 E HN 1.306 nan 8.360 nan 0.000 0.446 22 G N 2.678 111.415 108.800 -0.104 0.000 2.179 22 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 22 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 22 G C 0.157 175.020 174.900 -0.061 0.000 0.977 22 G CA 0.810 45.865 45.100 -0.074 0.000 0.641 22 G HN 0.644 nan 8.290 nan 0.000 0.533 23 R N -2.177 118.281 120.500 -0.070 0.000 2.741 23 R HA 0.635 4.975 4.340 -0.000 0.000 0.274 23 R C -1.311 174.962 176.300 -0.046 0.000 1.029 23 R CA -0.647 55.424 56.100 -0.047 0.000 0.880 23 R CB 0.226 30.503 30.300 -0.038 0.000 1.264 23 R HN -0.111 nan 8.270 nan 0.000 0.465 24 D N -0.499 119.886 120.400 -0.024 0.000 2.501 24 D HA 0.290 4.929 4.640 -0.000 0.000 0.226 24 D C -0.206 176.090 176.300 -0.005 0.000 1.198 24 D CA 0.285 54.275 54.000 -0.017 0.000 0.830 24 D CB 1.255 42.050 40.800 -0.008 0.000 1.014 24 D HN 0.634 nan 8.370 nan 0.000 0.496 25 G N -1.696 107.104 108.800 -0.001 0.000 2.708 25 G HA2 0.556 4.516 3.960 -0.000 0.000 0.289 25 G HA3 0.556 4.516 3.960 -0.000 0.000 0.289 25 G C 0.290 175.204 174.900 0.023 0.000 1.416 25 G CA -0.213 44.894 45.100 0.013 0.000 0.829 25 G HN 0.037 nan 8.290 nan 0.000 0.480 26 G N -1.086 107.715 108.800 0.002 0.000 3.859 26 G HA2 0.379 4.338 3.960 -0.000 0.000 0.198 26 G HA3 0.379 4.338 3.960 -0.000 0.000 0.198 26 G C 0.485 175.348 174.900 -0.063 0.000 0.972 26 G CA 1.299 46.477 45.100 0.131 0.000 0.882 26 G HN 1.953 nan 8.290 nan 0.000 0.364 27 S N -0.467 114.975 115.700 -0.430 0.000 2.634 27 S HA 0.899 5.369 4.470 -0.000 0.000 0.296 27 S C -1.218 172.650 174.600 -1.219 0.000 1.104 27 S CA -0.730 57.000 58.200 -0.784 0.000 0.920 27 S CB 2.441 65.163 63.200 -0.795 0.000 1.111 27 S HN 0.615 nan 8.310 nan 0.000 0.493 28 Y N -0.604 119.496 120.300 -0.334 0.000 2.571 28 Y HA 0.671 5.220 4.550 -0.000 0.000 0.341 28 Y C -0.050 175.798 175.900 -0.086 0.000 1.076 28 Y CA -0.936 57.082 58.100 -0.137 0.000 1.029 28 Y CB 1.972 40.360 38.460 -0.121 0.000 1.308 28 Y HN 0.907 nan 8.280 nan 0.000 0.461 29 R N 2.098 122.696 120.500 0.163 0.000 2.686 29 R HA 0.671 5.011 4.340 -0.000 0.000 0.286 29 R C -1.434 174.930 176.300 0.106 0.000 0.969 29 R CA -0.963 55.237 56.100 0.167 0.000 0.898 29 R CB 1.834 32.250 30.300 0.194 0.000 1.183 29 R HN 0.897 nan 8.270 nan 0.000 0.456 30 R N 3.568 124.112 120.500 0.074 0.000 2.422 30 R HA 0.145 4.485 4.340 -0.000 0.000 0.307 30 R C -1.172 175.125 176.300 -0.005 0.000 1.004 30 R CA -0.484 55.627 56.100 0.018 0.000 0.882 30 R CB 1.583 31.878 30.300 -0.008 0.000 1.164 30 R HN 0.728 nan 8.270 nan 0.000 0.489 31 Q N 4.455 124.244 119.800 -0.017 0.000 2.313 31 Q HA 0.075 4.415 4.340 -0.000 0.000 0.266 31 Q C 0.427 176.374 176.000 -0.089 0.000 0.989 31 Q CA -0.040 55.746 55.803 -0.029 0.000 0.890 31 Q CB 0.869 29.590 28.738 -0.029 0.000 1.200 31 Q HN 0.656 nan 8.270 nan 0.000 0.396 32 I N 3.071 123.605 120.570 -0.060 0.000 3.300 32 I HA 0.161 4.330 4.170 -0.000 0.000 0.279 32 I C -0.018 176.141 176.117 0.070 0.000 1.172 32 I CA 0.579 61.803 61.300 -0.127 0.000 1.431 32 I CB -0.101 37.855 38.000 -0.073 0.000 1.240 32 I HN 0.691 nan 8.210 nan 0.000 0.453 33 W N 1.396 122.658 121.300 -0.063 0.000 3.372 33 W HA 0.481 5.141 4.660 -0.000 0.000 0.315 33 W C -1.119 175.394 176.519 -0.010 0.000 1.223 33 W CA -0.396 56.938 57.345 -0.018 0.000 1.202 33 W CB 1.081 30.550 29.460 0.015 0.000 1.367 33 W HN -0.130 nan 8.180 nan 0.000 0.531 34 Q N 3.926 123.194 119.800 -0.887 0.000 2.315 34 Q HA 0.220 4.560 4.340 -0.000 0.000 0.273 34 Q C -1.416 173.763 176.000 -1.368 0.000 1.053 34 Q CA -0.707 54.602 55.803 -0.823 0.000 0.817 34 Q CB 2.086 30.594 28.738 -0.384 0.000 1.326 34 Q HN 0.421 nan 8.270 nan 0.000 0.423 35 D N 1.723 121.465 120.400 -1.097 0.000 2.382 35 D HA -0.001 4.639 4.640 -0.000 0.000 0.245 35 D C -0.058 176.035 176.300 -0.344 0.000 1.120 35 D CA 0.080 53.673 54.000 -0.678 0.000 0.890 35 D CB 1.083 41.809 40.800 -0.124 0.000 1.201 35 D HN 0.595 nan 8.370 nan 0.000 0.433 36 D N 1.435 121.706 120.400 -0.216 0.000 2.519 36 D HA 0.021 4.661 4.640 -0.000 0.000 0.238 36 D C 0.347 176.607 176.300 -0.067 0.000 1.192 36 D CA -0.405 53.518 54.000 -0.129 0.000 0.835 36 D CB -0.665 40.082 40.800 -0.089 0.000 0.975 36 D HN 0.077 nan 8.370 nan 0.000 0.490 37 V N -4.482 115.398 119.914 -0.057 0.000 2.769 37 V HA 0.807 4.927 4.120 -0.000 0.000 0.312 37 V C 0.239 176.315 176.094 -0.030 0.000 1.058 37 V CA -0.975 61.309 62.300 -0.026 0.000 0.952 37 V CB 0.638 32.462 31.823 0.001 0.000 1.019 37 V HN 0.154 nan 8.190 nan 0.000 0.445 38 E N 2.273 122.461 120.200 -0.019 0.000 2.529 38 E HA 0.133 4.483 4.350 -0.000 0.000 0.259 38 E C 0.671 177.264 176.600 -0.012 0.000 0.966 38 E CA 0.576 56.966 56.400 -0.016 0.000 0.937 38 E CB -0.614 29.081 29.700 -0.009 0.000 0.923 38 E HN 1.289 nan 8.360 nan 0.000 0.468 39 N N 0.022 118.713 118.700 -0.014 0.000 2.725 39 N HA -0.118 4.622 4.740 -0.000 0.000 0.249 39 N C 0.508 176.017 175.510 -0.002 0.000 1.103 39 N CA 1.225 54.272 53.050 -0.006 0.000 0.707 39 N CB -1.683 36.805 38.487 0.002 0.000 1.043 39 N HN 1.126 nan 8.380 nan 0.000 0.553 40 G N -0.406 108.383 108.800 -0.018 0.000 2.544 40 G HA2 0.309 4.269 3.960 -0.000 0.000 0.242 40 G HA3 0.309 4.269 3.960 -0.000 0.000 0.242 40 G C 0.257 175.163 174.900 0.010 0.000 1.247 40 G CA 0.066 45.158 45.100 -0.012 0.000 0.840 40 G HN 0.146 nan 8.290 nan 0.000 0.578 41 T N 0.720 115.321 114.554 0.079 0.000 2.946 41 T HA 0.211 4.561 4.350 -0.000 0.000 0.311 41 T C 0.405 175.186 174.700 0.136 0.000 1.063 41 T CA 0.772 62.957 62.100 0.141 0.000 1.139 41 T CB 0.243 69.258 68.868 0.245 0.000 0.994 41 T HN 0.264 nan 8.240 nan 0.000 0.547 42 I N 2.470 123.115 120.570 0.125 0.000 2.509 42 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 42 I C -0.609 175.608 176.117 0.167 0.000 1.020 42 I CA -1.008 60.357 61.300 0.107 0.000 1.088 42 I CB 2.140 40.161 38.000 0.034 0.000 1.267 42 I HN 0.261 nan 8.210 nan 0.000 0.430 43 V N 4.883 124.928 119.914 0.218 0.000 2.487 43 V HA 0.882 5.001 4.120 -0.000 0.000 0.298 43 V C -0.170 175.993 176.094 0.115 0.000 1.028 43 V CA -0.391 62.012 62.300 0.172 0.000 0.860 43 V CB 1.455 33.401 31.823 0.204 0.000 0.991 43 V HN 0.860 nan 8.190 nan 0.000 0.427 44 A N 4.005 126.875 122.820 0.082 0.000 2.572 44 A HA 0.861 5.181 4.320 -0.000 0.000 0.295 44 A C -1.067 176.562 177.584 0.074 0.000 1.072 44 A CA -0.582 51.492 52.037 0.062 0.000 0.691 44 A CB 1.902 20.937 19.000 0.059 0.000 1.291 44 A HN 0.581 nan 8.150 nan 0.000 0.404 45 V N 1.126 121.081 119.914 0.068 0.000 2.546 45 V HA 0.407 4.526 4.120 -0.000 0.000 0.284 45 V C -0.087 176.111 176.094 0.174 0.000 1.050 45 V CA 0.137 62.491 62.300 0.089 0.000 0.981 45 V CB 1.018 32.869 31.823 0.047 0.000 0.990 45 V HN 0.930 nan 8.190 nan 0.000 0.474 49 E N 0.992 121.193 120.200 0.001 0.000 2.283 49 E HA 0.471 4.820 4.350 -0.000 0.000 0.267 49 E C -2.494 174.204 176.600 0.164 0.000 1.045 49 E CA -1.771 54.685 56.400 0.095 0.000 0.884 49 E CB 0.487 30.254 29.700 0.111 0.000 1.106 49 E HN 0.362 nan 8.360 nan 0.000 0.408 50 P HA 0.064 nan 4.420 nan 0.000 0.261 50 P C -0.230 177.138 177.300 0.114 0.000 1.173 50 P CA 0.882 64.057 63.100 0.125 0.000 0.760 50 P CB 0.348 32.097 31.700 0.081 0.000 0.783 51 G N 1.990 110.856 108.800 0.110 0.000 2.356 51 G HA2 0.245 4.205 3.960 -0.000 0.000 0.300 51 G HA3 0.245 4.205 3.960 -0.000 0.000 0.300 51 G C -1.805 173.031 174.900 -0.107 0.000 1.331 51 G CA -0.805 44.264 45.100 -0.052 0.000 0.905 51 G HN 0.383 nan 8.290 nan 0.000 0.587 52 I N 0.455 120.835 120.570 -0.316 0.000 2.354 52 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 52 I C -1.099 174.741 176.117 -0.460 0.000 0.989 52 I CA -0.736 60.432 61.300 -0.220 0.000 1.188 52 I CB 1.583 39.504 38.000 -0.132 0.000 1.342 52 I HN 0.414 nan 8.210 nan 0.000 0.457 53 Y N 4.763 125.073 120.300 0.017 0.000 2.326 53 Y HA 0.400 4.949 4.550 -0.000 0.000 0.329 53 Y C -0.129 175.717 175.900 -0.089 0.000 0.973 53 Y CA -0.936 57.153 58.100 -0.018 0.000 1.162 53 Y CB 1.199 39.781 38.460 0.202 0.000 1.147 53 Y HN 0.447 nan 8.280 nan 0.000 0.456 54 N N 3.396 122.009 118.700 -0.146 0.000 2.408 54 N HA 0.290 5.030 4.740 -0.000 0.000 0.280 54 N C -1.576 173.733 175.510 -0.335 0.000 1.002 54 N CA -0.582 52.386 53.050 -0.137 0.000 0.907 54 N CB 1.632 40.054 38.487 -0.109 0.000 1.161 54 N HN 0.551 nan 8.380 nan 0.000 0.488 55 Y N 0.549 120.845 120.300 -0.008 0.000 2.341 55 Y HA 0.470 5.020 4.550 -0.000 0.000 0.338 55 Y C 0.649 176.537 175.900 -0.020 0.000 0.965 55 Y CA -0.810 57.279 58.100 -0.018 0.000 1.108 55 Y CB 1.416 39.850 38.460 -0.042 0.000 1.180 55 Y HN 0.509 nan 8.280 nan 0.000 0.458 56 A N 2.078 124.956 122.820 0.097 0.000 2.327 56 A HA 0.543 4.863 4.320 -0.000 0.000 0.255 56 A C 0.808 178.438 177.584 0.077 0.000 1.099 56 A CA 0.030 52.103 52.037 0.060 0.000 0.801 56 A CB -0.226 18.793 19.000 0.031 0.000 1.062 56 A HN 0.933 nan 8.150 nan 0.000 0.496 57 G N -0.264 108.564 108.800 0.046 0.000 2.432 57 G HA2 0.457 4.417 3.960 -0.000 0.000 0.239 57 G HA3 0.457 4.417 3.960 -0.000 0.000 0.239 57 G C 0.007 174.929 174.900 0.038 0.000 1.291 57 G CA -0.265 44.858 45.100 0.039 0.000 0.863 57 G HN 0.791 nan 8.290 nan 0.000 0.560 58 R N 0.852 121.371 120.500 0.032 0.000 2.807 58 R HA 0.293 4.633 4.340 -0.000 0.000 0.276 58 R C -1.186 175.124 176.300 0.017 0.000 0.979 58 R CA -0.965 55.151 56.100 0.026 0.000 0.928 58 R CB 1.804 32.119 30.300 0.025 0.000 1.191 58 R HN 0.322 nan 8.270 nan 0.000 0.471 59 D N 3.003 123.412 120.400 0.014 0.000 2.688 59 D HA 0.205 4.845 4.640 -0.000 0.000 0.228 59 D C -0.637 175.669 176.300 0.009 0.000 1.116 59 D CA 0.302 54.308 54.000 0.011 0.000 1.023 59 D CB -0.211 40.595 40.800 0.010 0.000 1.100 59 D HN 0.241 nan 8.370 nan 0.000 0.487 60 L N -2.509 118.719 121.223 0.008 0.000 2.794 60 L HA 0.529 4.868 4.340 -0.000 0.000 0.261 60 L C -0.929 175.945 176.870 0.007 0.000 0.989 60 L CA -0.981 53.863 54.840 0.007 0.000 0.900 60 L CB 1.695 43.756 42.059 0.004 0.000 1.473 60 L HN -0.358 nan 8.230 nan 0.000 0.414 61 E N 1.067 121.273 120.200 0.009 0.000 2.191 61 E HA 0.487 4.836 4.350 -0.000 0.000 0.278 61 E C -1.291 175.315 176.600 0.011 0.000 0.972 61 E CA -0.337 56.068 56.400 0.009 0.000 0.804 61 E CB 2.443 32.148 29.700 0.008 0.000 1.110 61 E HN 0.710 nan 8.360 nan 0.000 0.394 62 E N 1.497 121.704 120.200 0.011 0.000 2.272 62 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 62 E C -1.354 175.253 176.600 0.011 0.000 0.877 62 E CA -0.487 55.928 56.400 0.026 0.000 0.755 62 E CB 1.678 31.401 29.700 0.038 0.000 1.192 62 E HN 0.232 nan 8.360 nan 0.000 0.422 63 T N 4.320 118.883 114.554 0.015 0.000 2.848 63 T HA 0.518 4.867 4.350 -0.000 0.000 0.285 63 T C -1.080 173.645 174.700 0.042 0.000 0.995 63 T CA -0.569 61.502 62.100 -0.048 0.000 0.970 63 T CB 0.265 69.097 68.868 -0.060 0.000 0.976 63 T HN 0.401 nan 8.240 nan 0.000 0.441 64 F N 1.222 121.133 119.950 -0.067 0.000 2.603 64 F HA 0.912 5.439 4.527 0.000 0.000 0.317 64 F C -1.182 174.582 175.800 -0.059 0.000 1.066 64 F CA -1.585 56.381 58.000 -0.056 0.000 0.941 64 F CB 1.047 40.013 39.000 -0.057 0.000 1.291 64 F HN 0.379 nan 8.300 nan 0.000 0.472 65 V N 3.179 123.250 119.914 0.262 0.000 2.540 65 V HA 0.655 4.774 4.120 -0.000 0.000 0.302 65 V C -1.160 175.031 176.094 0.162 0.000 1.035 65 V CA -0.837 61.548 62.300 0.141 0.000 0.873 65 V CB 1.935 33.780 31.823 0.036 0.000 0.992 65 V HN 0.841 nan 8.190 nan 0.000 0.428 66 V N 7.554 127.532 119.914 0.107 0.000 2.488 66 V HA 0.214 4.334 4.120 -0.000 0.000 0.277 66 V C 0.892 176.916 176.094 -0.117 0.000 1.046 66 V CA 0.170 62.410 62.300 -0.100 0.000 0.986 66 V CB 1.163 32.935 31.823 -0.084 0.000 0.989 66 V HN 0.790 nan 8.190 nan 0.000 0.475 67 V N 3.336 123.145 119.914 -0.174 0.000 2.922 67 V HA 0.223 4.343 4.120 -0.000 0.000 0.242 67 V C 0.646 176.670 176.094 -0.116 0.000 1.094 67 V CA 0.685 62.921 62.300 -0.107 0.000 1.106 67 V CB 0.016 31.796 31.823 -0.071 0.000 0.799 67 V HN 0.900 nan 8.190 nan 0.000 0.474 68 E N -0.732 119.355 120.200 -0.188 0.000 2.314 68 E HA 0.556 4.906 4.350 -0.000 0.000 0.272 68 E C -0.056 176.449 176.600 -0.158 0.000 0.884 68 E CA 0.131 56.455 56.400 -0.127 0.000 0.753 68 E CB 2.400 32.048 29.700 -0.087 0.000 1.213 68 E HN 0.353 nan 8.360 nan 0.000 0.432 69 G N 1.953 110.744 108.800 -0.015 0.000 2.756 69 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.678 69 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.678 69 G C -0.875 174.164 174.900 0.232 0.000 1.349 69 G CA -0.720 44.453 45.100 0.122 0.000 0.847 69 G HN 0.508 nan 8.290 nan 0.000 0.548 70 E N -0.820 119.580 120.200 0.335 0.000 2.343 70 E HA 0.744 5.094 4.350 -0.000 0.000 0.270 70 E C 0.011 176.803 176.600 0.320 0.000 0.895 70 E CA -0.444 56.144 56.400 0.314 0.000 0.767 70 E CB 2.203 32.011 29.700 0.181 0.000 1.248 70 E HN 1.582 nan 8.360 nan 0.000 0.440 71 A N 1.767 124.746 122.820 0.266 0.000 2.594 71 A HA 0.563 4.883 4.320 -0.000 0.000 0.295 71 A C -1.626 176.063 177.584 0.176 0.000 1.071 71 A CA -0.725 51.403 52.037 0.152 0.000 0.685 71 A CB 0.955 19.943 19.000 -0.019 0.000 1.285 71 A HN 0.482 nan 8.150 nan 0.000 0.405 72 L N 1.772 123.080 121.223 0.142 0.000 2.265 72 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 72 L C -0.804 176.173 176.870 0.177 0.000 1.058 72 L CA -0.411 54.515 54.840 0.145 0.000 0.809 72 L CB 0.877 42.991 42.059 0.092 0.000 1.179 72 L HN 0.765 nan 8.230 nan 0.000 0.429 73 Y N 3.218 123.567 120.300 0.082 0.000 2.409 73 Y HA 0.600 5.150 4.550 -0.001 0.000 0.343 73 Y C -0.227 175.716 175.900 0.072 0.000 0.973 73 Y CA -0.625 57.530 58.100 0.092 0.000 1.064 73 Y CB 1.911 40.453 38.460 0.137 0.000 1.207 73 Y HN 0.648 nan 8.280 nan 0.000 0.452 74 S N 4.554 119.831 115.700 -0.705 0.000 2.588 74 S HA 0.645 5.114 4.470 -0.000 0.000 0.275 74 S C -1.622 172.601 174.600 -0.628 0.000 1.130 74 S CA -1.132 56.781 58.200 -0.479 0.000 0.855 74 S CB 2.302 65.383 63.200 -0.200 0.000 1.116 74 S HN 0.714 nan 8.310 nan 0.000 0.472 75 Q N 0.889 120.524 119.800 -0.275 0.000 2.353 75 Q HA 0.701 5.041 4.340 -0.000 0.000 0.268 75 Q C 0.493 176.455 176.000 -0.065 0.000 1.045 75 Q CA -0.392 55.332 55.803 -0.131 0.000 0.811 75 Q CB 1.935 30.671 28.738 -0.004 0.000 1.305 75 Q HN 1.366 nan 8.270 nan 0.000 0.447 76 A N 2.024 124.818 122.820 -0.045 0.000 5.483 76 A HA -0.399 3.921 4.320 -0.000 0.000 0.309 76 A C 0.935 178.500 177.584 -0.031 0.000 1.898 76 A CA 1.785 53.807 52.037 -0.026 0.000 0.716 76 A CB -1.859 17.134 19.000 -0.011 0.000 1.309 76 A HN 1.000 nan 8.150 nan 0.000 0.380 77 D N 0.007 120.395 120.400 -0.020 0.000 2.328 77 D HA 0.638 5.277 4.640 -0.000 0.000 0.221 77 D C 0.728 177.018 176.300 -0.016 0.000 1.072 77 D CA 1.339 55.328 54.000 -0.017 0.000 0.850 77 D CB -0.596 40.197 40.800 -0.010 0.000 0.922 77 D HN 1.967 nan 8.370 nan 0.000 0.516 78 A N 0.853 123.662 122.820 -0.019 0.000 2.462 78 A HA 0.443 4.763 4.320 -0.000 0.000 0.243 78 A C 0.007 177.583 177.584 -0.014 0.000 1.076 78 A CA -0.327 51.704 52.037 -0.010 0.000 0.773 78 A CB 0.322 19.321 19.000 -0.002 0.000 1.010 78 A HN 0.316 nan 8.150 nan 0.000 0.493 79 D N 2.391 122.791 120.400 -0.000 0.000 2.455 79 D HA 0.277 4.916 4.640 -0.000 0.000 0.241 79 D C -2.159 174.148 176.300 0.011 0.000 1.138 79 D CA -0.355 53.648 54.000 0.004 0.000 0.877 79 D CB 0.120 40.927 40.800 0.012 0.000 1.187 79 D HN 0.251 nan 8.370 nan 0.000 0.451 80 P HA 0.041 nan 4.420 nan 0.000 0.266 80 P C -0.550 176.789 177.300 0.064 0.000 1.195 80 P CA -0.103 63.014 63.100 0.029 0.000 0.768 80 P CB 0.671 32.387 31.700 0.027 0.000 0.838 81 V N 3.039 123.018 119.914 0.109 0.000 2.735 81 V HA 0.300 4.419 4.120 -0.000 0.000 0.310 81 V C 0.227 176.411 176.094 0.150 0.000 1.061 81 V CA -0.875 61.495 62.300 0.117 0.000 0.913 81 V CB 2.059 33.954 31.823 0.121 0.000 1.005 81 V HN 0.420 nan 8.190 nan 0.000 0.428 82 K N 4.724 125.196 120.400 0.120 0.000 2.339 82 K HA 0.517 4.837 4.320 -0.000 0.000 0.286 82 K C -0.501 176.183 176.600 0.140 0.000 1.050 82 K CA -0.210 56.155 56.287 0.131 0.000 0.956 82 K CB 0.508 33.068 32.500 0.101 0.000 0.990 82 K HN 0.701 nan 8.250 nan 0.000 0.475 83 I N 0.198 120.879 120.570 0.184 0.000 2.693 83 I HA 0.824 4.994 4.170 -0.000 0.000 0.303 83 I C -0.048 176.198 176.117 0.215 0.000 1.025 83 I CA -0.775 60.635 61.300 0.183 0.000 1.086 83 I CB 2.339 40.459 38.000 0.200 0.000 1.268 83 I HN 0.675 nan 8.210 nan 0.000 0.440 84 G N 2.799 111.695 108.800 0.161 0.000 2.682 84 G HA2 0.576 4.536 3.960 -0.000 0.000 0.303 84 G HA3 0.576 4.536 3.960 -0.000 0.000 0.303 84 G C -3.269 171.666 174.900 0.058 0.000 1.341 84 G CA -1.434 43.742 45.100 0.127 0.000 0.784 84 G HN 0.426 nan 8.290 nan 0.000 0.497 85 P HA 0.258 nan 4.420 nan 0.000 0.261 85 P C 0.946 178.245 177.300 -0.002 0.000 1.183 85 P CA 2.101 65.194 63.100 -0.013 0.000 0.761 85 P CB 0.837 32.529 31.700 -0.012 0.000 0.785 86 G N 1.983 110.776 108.800 -0.011 0.000 2.234 86 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.235 86 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.235 86 G C 0.376 175.268 174.900 -0.013 0.000 0.997 86 G CA -0.131 44.963 45.100 -0.010 0.000 0.623 86 G HN 0.557 nan 8.290 nan 0.000 0.514 87 S N 0.550 116.250 115.700 -0.002 0.000 2.549 87 S HA 0.591 5.061 4.470 -0.000 0.000 0.283 87 S C 0.268 174.827 174.600 -0.069 0.000 1.320 87 S CA 0.283 58.469 58.200 -0.023 0.000 1.058 87 S CB 0.992 64.202 63.200 0.016 0.000 0.882 87 S HN 0.440 nan 8.310 nan 0.000 0.498 88 I N 2.784 123.266 120.570 -0.146 0.000 2.465 88 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 88 I C -0.891 174.985 176.117 -0.401 0.000 1.014 88 I CA -0.717 60.443 61.300 -0.235 0.000 1.093 88 I CB 1.919 39.830 38.000 -0.147 0.000 1.267 88 I HN 0.250 nan 8.210 nan 0.000 0.431 89 V N 4.252 123.715 119.914 -0.751 0.000 2.638 89 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 89 V C -0.312 175.396 176.094 -0.644 0.000 1.052 89 V CA -0.495 61.297 62.300 -0.846 0.000 0.885 89 V CB 2.069 32.985 31.823 -1.513 0.000 0.999 89 V HN 0.743 nan 8.190 nan 0.000 0.424 90 S N 4.689 120.192 115.700 -0.328 0.000 2.472 90 S HA 0.816 5.286 4.470 -0.000 0.000 0.303 90 S C -0.680 173.868 174.600 -0.088 0.000 1.099 90 S CA -0.392 57.702 58.200 -0.176 0.000 1.077 90 S CB 1.372 64.508 63.200 -0.107 0.000 1.031 90 S HN 0.501 nan 8.310 nan 0.000 0.487 91 I N 2.302 122.854 120.570 -0.031 0.000 2.447 91 I HA 0.538 4.707 4.170 -0.000 0.000 0.287 91 I C 0.273 176.399 176.117 0.015 0.000 1.023 91 I CA -0.462 60.855 61.300 0.028 0.000 1.083 91 I CB 1.487 39.532 38.000 0.074 0.000 1.245 91 I HN 0.680 nan 8.210 nan 0.000 0.434 92 A N 5.245 128.075 122.820 0.016 0.000 2.332 92 A HA 0.432 4.751 4.320 -0.000 0.000 0.258 92 A C 0.309 177.901 177.584 0.014 0.000 1.087 92 A CA -0.550 51.494 52.037 0.011 0.000 0.802 92 A CB 0.333 19.338 19.000 0.009 0.000 1.042 92 A HN 0.750 nan 8.150 nan 0.000 0.489 93 K N 0.146 120.553 120.400 0.010 0.000 2.511 93 K HA 0.240 4.560 4.320 -0.000 0.000 0.280 93 K C 1.140 177.748 176.600 0.013 0.000 1.008 93 K CA 1.254 57.548 56.287 0.011 0.000 1.050 93 K CB -0.272 32.234 32.500 0.009 0.000 0.889 93 K HN 1.721 nan 8.250 nan 0.000 0.484 94 G N 2.053 110.862 108.800 0.015 0.000 2.179 94 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 94 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 94 G C -0.100 174.811 174.900 0.018 0.000 0.977 94 G CA 0.167 45.276 45.100 0.016 0.000 0.641 94 G HN 0.530 nan 8.290 nan 0.000 0.533 95 V N 3.568 123.495 119.914 0.021 0.000 2.432 95 V HA 0.459 4.579 4.120 -0.000 0.000 0.271 95 V C -1.061 175.051 176.094 0.029 0.000 1.046 95 V CA -1.192 61.122 62.300 0.022 0.000 0.945 95 V CB 1.409 33.247 31.823 0.025 0.000 0.992 95 V HN 0.255 nan 8.190 nan 0.000 0.471 96 P HA 0.390 nan 4.420 nan 0.000 0.276 96 P C -0.658 176.651 177.300 0.015 0.000 1.244 96 P CA -0.219 62.900 63.100 0.032 0.000 0.801 96 P CB 1.476 33.185 31.700 0.017 0.000 1.006 97 S N 0.257 115.979 115.700 0.037 0.000 2.625 97 S HA 0.737 5.206 4.470 -0.000 0.000 0.271 97 S C -1.056 173.547 174.600 0.004 0.000 1.161 97 S CA -0.946 57.230 58.200 -0.041 0.000 0.820 97 S CB 2.324 65.515 63.200 -0.015 0.000 1.137 97 S HN 0.621 nan 8.310 nan 0.000 0.470 98 R N 0.355 120.782 120.500 -0.122 0.000 2.564 98 R HA 0.653 4.993 4.340 -0.000 0.000 0.284 98 R C -2.284 173.999 176.300 -0.028 0.000 1.031 98 R CA -0.752 55.334 56.100 -0.023 0.000 0.904 98 R CB 1.134 31.402 30.300 -0.054 0.000 1.199 98 R HN 0.698 nan 8.270 nan 0.000 0.443 99 L N 3.254 124.568 121.223 0.151 0.000 2.343 99 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 99 L C -0.310 176.686 176.870 0.209 0.000 0.996 99 L CA -0.325 54.628 54.840 0.189 0.000 0.831 99 L CB 1.861 44.035 42.059 0.192 0.000 1.232 99 L HN 0.615 nan 8.230 nan 0.000 0.413 100 E N 4.386 124.664 120.200 0.130 0.000 1.993 100 E HA 0.271 4.621 4.350 -0.000 0.000 0.271 100 E C -0.565 176.098 176.600 0.105 0.000 1.008 100 E CA -0.684 55.782 56.400 0.111 0.000 0.814 100 E CB 0.570 30.309 29.700 0.064 0.000 1.098 100 E HN 0.372 nan 8.360 nan 0.000 0.407 101 I N 5.943 126.598 120.570 0.141 0.000 2.471 101 I HA -0.029 4.141 4.170 -0.000 0.000 0.286 101 I C 1.097 177.274 176.117 0.101 0.000 1.079 101 I CA 0.350 61.692 61.300 0.071 0.000 1.398 101 I CB 0.920 38.972 38.000 0.087 0.000 1.403 101 I HN 0.794 nan 8.210 nan 0.000 0.530 102 L N 4.657 125.945 121.223 0.108 0.000 2.408 102 L HA 0.090 4.430 4.340 -0.000 0.000 0.215 102 L C 0.642 177.574 176.870 0.103 0.000 1.081 102 L CA 0.384 55.285 54.840 0.101 0.000 0.840 102 L CB -0.012 42.108 42.059 0.102 0.000 1.002 102 L HN 0.766 nan 8.230 nan 0.000 0.468 103 S N -2.336 113.444 115.700 0.133 0.000 2.570 103 S HA 0.377 4.847 4.470 -0.000 0.000 0.270 103 S C -0.378 174.312 174.600 0.151 0.000 1.149 103 S CA -0.789 57.482 58.200 0.119 0.000 0.837 103 S CB 1.562 64.825 63.200 0.105 0.000 1.124 103 S HN -0.042 nan 8.310 nan 0.000 0.465 104 S N 1.383 117.147 115.700 0.108 0.000 2.784 104 S HA 0.219 4.689 4.470 -0.000 0.000 0.322 104 S C -0.720 173.967 174.600 0.145 0.000 1.234 104 S CA 0.122 58.382 58.200 0.099 0.000 1.064 104 S CB -0.851 62.378 63.200 0.048 0.000 0.787 104 S HN 0.588 nan 8.310 nan 0.000 0.506 105 F N 3.869 123.789 119.950 -0.049 0.000 2.507 105 F HA 0.586 5.112 4.527 -0.001 0.000 0.325 105 F C -0.058 175.699 175.800 -0.071 0.000 1.116 105 F CA -0.875 57.106 58.000 -0.032 0.000 0.930 105 F CB 1.193 40.185 39.000 -0.012 0.000 1.146 105 F HN 0.416 nan 8.300 nan 0.000 0.447 106 R N 5.256 125.535 120.500 -0.368 0.000 2.538 106 R HA 0.424 4.763 4.340 -0.000 0.000 0.292 106 R C -1.439 174.627 176.300 -0.390 0.000 1.008 106 R CA -1.111 54.845 56.100 -0.240 0.000 0.896 106 R CB 2.425 32.649 30.300 -0.127 0.000 1.187 106 R HN 0.698 nan 8.270 nan 0.000 0.440 107 K N 1.738 122.041 120.400 -0.163 0.000 2.328 107 K HA 0.520 4.840 4.320 -0.000 0.000 0.246 107 K C -1.226 175.390 176.600 0.026 0.000 0.955 107 K CA -1.003 55.227 56.287 -0.095 0.000 0.817 107 K CB 1.902 34.339 32.500 -0.105 0.000 1.208 107 K HN 0.239 nan 8.250 nan 0.000 0.432 108 L N 1.972 123.228 121.223 0.055 0.000 2.272 108 L HA 0.573 4.913 4.340 -0.000 0.000 0.289 108 L C -1.124 175.818 176.870 0.120 0.000 1.032 108 L CA -0.181 54.705 54.840 0.077 0.000 0.810 108 L CB 1.238 43.334 42.059 0.062 0.000 1.205 108 L HN 0.922 nan 8.230 nan 0.000 0.422 109 A N 3.269 126.152 122.820 0.104 0.000 2.318 109 A HA 0.758 5.078 4.320 -0.000 0.000 0.324 109 A C -0.317 177.322 177.584 0.092 0.000 1.170 109 A CA -0.445 51.661 52.037 0.116 0.000 0.810 109 A CB 0.731 19.753 19.000 0.036 0.000 1.198 109 A HN 0.652 nan 8.150 nan 0.000 0.484 110 T N 2.068 116.677 114.554 0.092 0.000 2.758 110 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 110 T C -0.574 174.164 174.700 0.063 0.000 0.981 110 T CA -0.190 61.957 62.100 0.078 0.000 0.965 110 T CB 0.942 69.847 68.868 0.063 0.000 0.927 110 T HN 0.424 nan 8.240 nan 0.000 0.448 111 V N 4.983 124.934 119.914 0.061 0.000 2.487 111 V HA 0.488 4.607 4.120 -0.000 0.000 0.298 111 V C -0.774 175.347 176.094 0.045 0.000 1.028 111 V CA -0.840 61.483 62.300 0.039 0.000 0.860 111 V CB 1.605 33.440 31.823 0.020 0.000 0.991 111 V HN 0.737 nan 8.190 nan 0.000 0.427 112 I N 7.653 128.243 120.570 0.034 0.000 2.359 112 I HA 0.429 4.599 4.170 -0.000 0.000 0.284 112 I C -2.400 173.729 176.117 0.021 0.000 1.018 112 I CA -2.200 59.120 61.300 0.034 0.000 1.173 112 I CB 1.526 39.545 38.000 0.032 0.000 1.326 112 I HN 0.400 nan 8.210 nan 0.000 0.462 113 P HA 0.100 nan 4.420 nan 0.000 0.265 113 P C -0.459 176.847 177.300 0.010 0.000 1.193 113 P CA -0.168 62.938 63.100 0.010 0.000 0.765 113 P CB 0.514 32.217 31.700 0.005 0.000 0.823 114 K N 3.080 123.485 120.400 0.009 0.000 3.146 114 K HA 0.293 4.613 4.320 -0.000 0.000 0.168 114 K C -2.442 174.162 176.600 0.007 0.000 1.075 114 K CA -1.546 54.746 56.287 0.008 0.000 0.843 114 K CB 0.869 33.374 32.500 0.009 0.000 1.002 114 K HN 0.360 nan 8.250 nan 0.000 0.597 115 P HA 0.000 nan 4.420 nan 0.000 0.216 115 P CA 0.000 63.103 63.100 0.005 0.000 0.800 115 P CB 0.000 31.702 31.700 0.003 0.000 0.726