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 1a1x_1_A DATA FIRST_RESID 3 DATA SEQUENCE AGEDVGAPPD HLWVHQEGIY RDEYQRTWVA VVEEETSFLR ARVQQIQVPL DATA SEQUENCE GDAARPSHLL TSQLPLMWQL YPEERYMDNN SRLWQIQHHL MVRGVQELLL DATA SEQUENCE KLLPDD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.576 177.584 -0.013 0.000 1.274 3 A CA 0.000 52.037 52.037 0.001 0.000 0.836 3 A CB 0.000 19.007 19.000 0.012 0.000 0.831 4 G N 0.665 109.455 108.800 -0.017 0.000 2.157 4 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.239 4 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.239 4 G C -0.117 174.763 174.900 -0.033 0.000 0.982 4 G CA 0.478 45.565 45.100 -0.022 0.000 0.650 4 G HN 0.786 nan 8.290 nan 0.000 0.527 5 E N -0.048 120.127 120.200 -0.041 0.000 2.264 5 E HA 0.512 4.862 4.350 -0.001 0.000 0.260 5 E C -0.548 176.018 176.600 -0.057 0.000 0.961 5 E CA -0.724 55.640 56.400 -0.060 0.000 0.834 5 E CB 1.083 30.727 29.700 -0.093 0.000 1.230 5 E HN 0.168 nan 8.360 nan 0.000 0.412 6 D N 1.288 121.650 120.400 -0.064 0.000 2.804 6 D HA 0.069 4.709 4.640 -0.001 0.000 0.308 6 D C 0.808 177.068 176.300 -0.067 0.000 1.371 6 D CA 0.039 54.008 54.000 -0.051 0.000 0.823 6 D CB 0.994 41.773 40.800 -0.036 0.000 1.126 6 D HN 0.041 nan 8.370 nan 0.000 0.467 7 V N 0.134 119.975 119.914 -0.121 0.000 2.951 7 V HA 0.171 4.291 4.120 -0.001 0.000 0.255 7 V C 1.114 177.144 176.094 -0.107 0.000 1.088 7 V CA 1.793 63.990 62.300 -0.173 0.000 1.109 7 V CB -0.233 31.347 31.823 -0.404 0.000 0.724 7 V HN 0.528 nan 8.190 nan 0.000 0.471 8 G N -0.182 108.580 108.800 -0.063 0.000 2.615 8 G HA2 0.057 4.016 3.960 -0.001 0.000 0.218 8 G HA3 0.057 4.016 3.960 -0.001 0.000 0.218 8 G C 0.036 175.019 174.900 0.138 0.000 1.339 8 G CA -0.239 44.884 45.100 0.038 0.000 0.884 8 G HN 1.547 nan 8.290 nan 0.000 0.559 9 A N 1.552 124.478 122.820 0.176 0.000 2.388 9 A HA 0.761 5.081 4.320 -0.001 0.000 0.257 9 A C -0.958 176.792 177.584 0.277 0.000 1.095 9 A CA -0.117 52.038 52.037 0.198 0.000 0.791 9 A CB 0.176 19.242 19.000 0.109 0.000 1.029 9 A HN 0.886 nan 8.150 nan 0.000 0.489 10 P HA 0.300 nan 4.420 nan 0.000 0.276 10 P C -2.736 174.535 177.300 -0.049 0.000 1.252 10 P CA -1.345 61.692 63.100 -0.104 0.000 0.802 10 P CB -0.116 31.409 31.700 -0.292 0.000 1.035 11 P HA -0.004 nan 4.420 nan 0.000 0.268 11 P C 0.400 177.629 177.300 -0.118 0.000 1.204 11 P CA 0.267 63.273 63.100 -0.156 0.000 0.768 11 P CB 0.584 32.078 31.700 -0.343 0.000 0.842 12 D N 1.903 122.188 120.400 -0.192 0.000 2.178 12 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 12 D C 0.573 176.868 176.300 -0.008 0.000 0.980 12 D CA 1.349 55.275 54.000 -0.124 0.000 0.842 12 D CB 0.085 40.795 40.800 -0.150 0.000 0.948 12 D HN 0.640 nan 8.370 nan 0.000 0.472 13 H N -2.766 116.256 119.070 -0.081 0.000 3.042 13 H HA 0.449 5.005 4.556 -0.001 0.000 0.346 13 H C -1.506 173.683 175.328 -0.231 0.000 1.294 13 H CA -1.159 54.791 56.048 -0.164 0.000 1.141 13 H CB 0.285 29.883 29.762 -0.275 0.000 1.872 13 H HN -0.056 nan 8.280 nan 0.000 0.541 14 L N 1.996 123.153 121.223 -0.111 0.000 2.404 14 L HA 0.313 4.653 4.340 -0.001 0.000 0.272 14 L C -1.495 175.439 176.870 0.107 0.000 0.980 14 L CA -0.455 54.373 54.840 -0.020 0.000 0.836 14 L CB 1.894 43.827 42.059 -0.210 0.000 1.238 14 L HN 0.525 nan 8.230 nan 0.000 0.408 15 W N 3.178 124.665 121.300 0.312 0.000 2.429 15 W HA 0.551 5.211 4.660 -0.000 0.000 0.314 15 W C 0.118 176.716 176.519 0.133 0.000 1.062 15 W CA -0.829 56.637 57.345 0.202 0.000 1.211 15 W CB 1.747 31.279 29.460 0.120 0.000 1.305 15 W HN 0.114 nan 8.180 nan 0.000 0.476 16 V N 3.939 123.939 119.914 0.144 0.000 2.843 16 V HA -0.106 4.013 4.120 -0.001 0.000 0.305 16 V C 0.348 176.394 176.094 -0.080 0.000 1.065 16 V CA 1.182 63.247 62.300 -0.392 0.000 1.116 16 V CB 1.115 32.635 31.823 -0.505 0.000 0.968 16 V HN 0.833 nan 8.190 nan 0.000 0.487 17 H N 3.085 122.040 119.070 -0.192 0.000 2.326 17 H HA 0.401 4.957 4.556 -0.001 0.000 0.272 17 H C 0.798 176.068 175.328 -0.096 0.000 0.949 17 H CA 0.944 56.943 56.048 -0.081 0.000 1.175 17 H CB 0.497 30.244 29.762 -0.024 0.000 1.462 17 H HN 0.672 nan 8.280 nan 0.000 0.514 18 Q N 0.384 120.153 119.800 -0.053 0.000 2.451 18 Q HA 0.189 4.529 4.340 -0.001 0.000 0.281 18 Q C -0.994 174.940 176.000 -0.111 0.000 1.099 18 Q CA -0.978 54.777 55.803 -0.080 0.000 0.806 18 Q CB 1.861 30.615 28.738 0.026 0.000 1.419 18 Q HN 0.200 nan 8.270 nan 0.000 0.427 19 E N 0.422 120.568 120.200 -0.090 0.000 2.729 19 E HA -0.026 4.324 4.350 -0.001 0.000 0.246 19 E C 0.431 177.018 176.600 -0.022 0.000 0.984 19 E CA 1.904 58.263 56.400 -0.068 0.000 0.951 19 E CB 0.200 29.879 29.700 -0.035 0.000 0.914 19 E HN 0.884 nan 8.360 nan 0.000 0.509 20 G N 4.028 112.829 108.800 0.001 0.000 2.205 20 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.261 20 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.261 20 G C 0.410 175.432 174.900 0.204 0.000 0.980 20 G CA 0.288 45.482 45.100 0.157 0.000 0.632 20 G HN 0.523 nan 8.290 nan 0.000 0.533 21 I N 0.655 121.246 120.570 0.035 0.000 2.382 21 I HA 0.566 4.736 4.170 -0.001 0.000 0.286 21 I C -0.229 175.891 176.117 0.005 0.000 1.002 21 I CA -1.117 60.259 61.300 0.127 0.000 1.135 21 I CB 1.127 39.192 38.000 0.109 0.000 1.288 21 I HN 0.006 nan 8.210 nan 0.000 0.448 22 Y N 4.989 125.421 120.300 0.219 0.000 2.602 22 Y HA 0.663 5.213 4.550 -0.000 0.000 0.330 22 Y C 0.099 176.167 175.900 0.281 0.000 1.114 22 Y CA -0.928 57.311 58.100 0.233 0.000 1.182 22 Y CB 1.554 40.127 38.460 0.189 0.000 1.305 22 Y HN 0.345 nan 8.280 nan 0.000 0.502 23 R N 0.959 121.725 120.500 0.444 0.000 2.621 23 R HA 0.290 4.630 4.340 -0.001 0.000 0.284 23 R C -1.431 175.092 176.300 0.372 0.000 0.998 23 R CA -0.929 55.404 56.100 0.389 0.000 0.895 23 R CB 1.895 32.367 30.300 0.287 0.000 1.195 23 R HN 0.797 nan 8.270 nan 0.000 0.450 24 D N 0.719 121.309 120.400 0.315 0.000 2.539 24 D HA -0.030 4.609 4.640 -0.001 0.000 0.276 24 D C 0.981 177.299 176.300 0.030 0.000 1.206 24 D CA -0.536 53.525 54.000 0.102 0.000 1.081 24 D CB 0.411 41.241 40.800 0.050 0.000 1.142 24 D HN 0.508 nan 8.370 nan 0.000 0.595 25 E N -0.711 119.268 120.200 -0.369 0.000 2.333 25 E HA -0.234 4.116 4.350 -0.001 0.000 0.198 25 E C 0.557 177.059 176.600 -0.162 0.000 1.007 25 E CA 1.094 57.284 56.400 -0.350 0.000 0.845 25 E CB -0.533 28.761 29.700 -0.676 0.000 0.766 25 E HN 0.559 nan 8.360 nan 0.000 0.507 26 Y N 0.593 120.951 120.300 0.097 0.000 2.485 26 Y HA 0.249 4.799 4.550 -0.001 0.000 0.260 26 Y C 0.706 176.670 175.900 0.108 0.000 1.173 26 Y CA -0.206 57.953 58.100 0.099 0.000 1.252 26 Y CB 0.199 38.716 38.460 0.095 0.000 1.123 26 Y HN -0.003 nan 8.280 nan 0.000 0.524 27 Q N -0.806 119.141 119.800 0.244 0.000 2.424 27 Q HA -0.234 4.105 4.340 -0.001 0.000 0.234 27 Q C -0.048 176.061 176.000 0.181 0.000 0.748 27 Q CA 0.610 56.527 55.803 0.190 0.000 1.286 27 Q CB -1.111 27.711 28.738 0.139 0.000 1.494 27 Q HN 0.468 nan 8.270 nan 0.000 0.683 28 R N 1.438 122.083 120.500 0.241 0.000 2.441 28 R HA 0.297 4.637 4.340 -0.001 0.000 0.284 28 R C 0.525 176.965 176.300 0.233 0.000 1.070 28 R CA 0.584 56.795 56.100 0.185 0.000 1.047 28 R CB 0.610 31.023 30.300 0.188 0.000 1.016 28 R HN 0.150 nan 8.270 nan 0.000 0.477 29 T N -1.005 113.612 114.554 0.106 0.000 2.909 29 T HA 0.405 4.755 4.350 -0.001 0.000 0.286 29 T C -0.665 174.086 174.700 0.085 0.000 1.002 29 T CA -0.687 61.510 62.100 0.162 0.000 1.074 29 T CB 0.757 69.671 68.868 0.077 0.000 0.984 29 T HN 0.458 nan 8.240 nan 0.000 0.495 30 W N 1.163 122.537 121.300 0.124 0.000 2.785 30 W HA 0.576 5.235 4.660 -0.001 0.000 0.333 30 W C -1.216 175.396 176.519 0.157 0.000 1.062 30 W CA -0.971 56.440 57.345 0.110 0.000 1.233 30 W CB 1.967 31.474 29.460 0.078 0.000 1.413 30 W HN 0.552 nan 8.180 nan 0.000 0.489 31 V N 3.614 123.712 119.914 0.307 0.000 2.394 31 V HA 0.753 4.873 4.120 -0.001 0.000 0.282 31 V C 0.092 176.338 176.094 0.254 0.000 1.031 31 V CA -0.901 61.548 62.300 0.249 0.000 0.881 31 V CB 0.821 32.729 31.823 0.141 0.000 0.982 31 V HN 0.607 nan 8.190 nan 0.000 0.451 32 A N 5.289 128.281 122.820 0.288 0.000 2.318 32 A HA 0.874 5.194 4.320 -0.001 0.000 0.324 32 A C -0.468 177.230 177.584 0.190 0.000 1.170 32 A CA -0.535 51.638 52.037 0.227 0.000 0.810 32 A CB 1.487 20.653 19.000 0.277 0.000 1.198 32 A HN 1.243 nan 8.150 nan 0.000 0.484 33 V N 0.797 120.796 119.914 0.142 0.000 2.769 33 V HA 0.809 4.929 4.120 -0.001 0.000 0.312 33 V C -0.315 175.856 176.094 0.128 0.000 1.061 33 V CA -0.828 61.547 62.300 0.124 0.000 0.931 33 V CB 1.384 33.265 31.823 0.097 0.000 1.010 33 V HN 0.587 nan 8.190 nan 0.000 0.433 34 V N 3.285 123.274 119.914 0.124 0.000 2.465 34 V HA 0.463 4.583 4.120 -0.001 0.000 0.279 34 V C 0.151 176.304 176.094 0.098 0.000 1.045 34 V CA -0.160 62.220 62.300 0.133 0.000 0.938 34 V CB 1.104 33.006 31.823 0.131 0.000 0.986 34 V HN 1.050 nan 8.190 nan 0.000 0.467 35 E N 3.531 123.790 120.200 0.099 0.000 2.593 35 E HA 0.249 4.599 4.350 -0.001 0.000 0.232 35 E C -0.607 176.015 176.600 0.036 0.000 1.026 35 E CA -0.284 56.153 56.400 0.062 0.000 0.772 35 E CB 1.657 31.396 29.700 0.065 0.000 1.310 35 E HN 0.717 nan 8.360 nan 0.000 0.413 36 E N 3.068 123.272 120.200 0.007 0.000 2.259 36 E HA 0.040 4.390 4.350 -0.001 0.000 0.281 36 E C -0.123 176.390 176.600 -0.145 0.000 1.037 36 E CA -0.217 56.154 56.400 -0.050 0.000 0.854 36 E CB 0.714 30.400 29.700 -0.023 0.000 1.051 36 E HN 0.277 nan 8.360 nan 0.000 0.409 37 E N 2.295 122.303 120.200 -0.320 0.000 2.561 37 E HA 0.122 4.472 4.350 -0.001 0.000 0.254 37 E C 0.843 177.225 176.600 -0.363 0.000 1.213 37 E CA -0.333 55.790 56.400 -0.462 0.000 0.995 37 E CB 0.645 29.711 29.700 -1.057 0.000 1.233 37 E HN 0.497 nan 8.360 nan 0.000 0.556 38 T N 0.309 114.677 114.554 -0.311 0.000 2.770 38 T HA -0.055 4.294 4.350 -0.001 0.000 0.263 38 T C 1.603 176.209 174.700 -0.156 0.000 1.039 38 T CA 1.468 63.462 62.100 -0.177 0.000 1.142 38 T CB -0.032 68.771 68.868 -0.108 0.000 0.868 38 T HN 0.239 nan 8.240 nan 0.000 0.435 39 S N 0.604 116.188 115.700 -0.194 0.000 2.517 39 S HA 0.365 4.835 4.470 -0.001 0.000 0.214 39 S C 0.115 174.767 174.600 0.086 0.000 0.991 39 S CA -0.307 57.886 58.200 -0.012 0.000 0.906 39 S CB -0.038 63.247 63.200 0.140 0.000 0.789 39 S HN 0.620 nan 8.310 nan 0.000 0.513 40 F N -0.947 118.986 119.950 -0.029 0.000 2.831 40 F HA 0.746 5.273 4.527 -0.000 0.000 0.318 40 F C -1.529 174.251 175.800 -0.033 0.000 1.174 40 F CA -1.720 56.251 58.000 -0.048 0.000 0.918 40 F CB 0.895 39.856 39.000 -0.064 0.000 1.364 40 F HN -0.147 nan 8.300 nan 0.000 0.475 41 L N 1.638 122.983 121.223 0.204 0.000 2.365 41 L HA 0.731 5.070 4.340 -0.001 0.000 0.273 41 L C -0.996 176.026 176.870 0.253 0.000 1.000 41 L CA -0.498 54.424 54.840 0.137 0.000 0.819 41 L CB 1.892 44.003 42.059 0.087 0.000 1.284 41 L HN 0.747 nan 8.230 nan 0.000 0.418 42 R N 3.201 123.852 120.500 0.252 0.000 2.803 42 R HA 0.852 5.192 4.340 -0.001 0.000 0.276 42 R C -1.367 175.102 176.300 0.282 0.000 0.978 42 R CA -0.975 55.293 56.100 0.280 0.000 0.939 42 R CB 2.143 32.574 30.300 0.218 0.000 1.179 42 R HN 0.692 nan 8.270 nan 0.000 0.472 43 A N 2.179 125.165 122.820 0.276 0.000 2.343 43 A HA 0.494 4.814 4.320 -0.001 0.000 0.308 43 A C -0.819 176.782 177.584 0.029 0.000 1.092 43 A CA -0.673 51.468 52.037 0.174 0.000 0.751 43 A CB 1.201 20.306 19.000 0.174 0.000 1.203 43 A HN 0.711 nan 8.150 nan 0.000 0.452 44 R N 2.205 122.729 120.500 0.040 0.000 2.229 44 R HA 0.594 4.934 4.340 -0.001 0.000 0.332 44 R C -1.532 174.788 176.300 0.034 0.000 0.989 44 R CA -0.187 55.926 56.100 0.021 0.000 0.842 44 R CB 0.992 31.328 30.300 0.059 0.000 1.119 44 R HN 0.485 nan 8.270 nan 0.000 0.456 45 V N 4.712 124.632 119.914 0.010 0.000 2.409 45 V HA 0.368 4.487 4.120 -0.001 0.000 0.291 45 V C -0.422 175.852 176.094 0.302 0.000 1.020 45 V CA -0.821 61.537 62.300 0.096 0.000 0.848 45 V CB 1.561 33.299 31.823 -0.142 0.000 0.990 45 V HN 0.776 nan 8.190 nan 0.000 0.430 46 Q N 2.528 122.501 119.800 0.288 0.000 2.337 46 Q HA 0.419 4.758 4.340 -0.001 0.000 0.266 46 Q C -0.723 175.214 176.000 -0.106 0.000 1.023 46 Q CA -0.762 55.129 55.803 0.146 0.000 0.829 46 Q CB 2.687 31.462 28.738 0.061 0.000 1.306 46 Q HN 0.599 nan 8.270 nan 0.000 0.449 47 Q N 3.463 122.859 119.800 -0.673 0.000 2.452 47 Q HA 0.272 4.611 4.340 -0.001 0.000 0.230 47 Q C -1.239 174.462 176.000 -0.498 0.000 1.180 47 Q CA 0.242 55.349 55.803 -1.160 0.000 0.914 47 Q CB -0.162 27.582 28.738 -1.658 0.000 1.408 47 Q HN 0.577 nan 8.270 nan 0.000 0.520 48 I N 2.448 122.836 120.570 -0.304 0.000 2.498 48 I HA 0.205 4.375 4.170 -0.001 0.000 0.290 48 I C 0.054 176.104 176.117 -0.111 0.000 1.032 48 I CA -0.783 60.423 61.300 -0.156 0.000 1.073 48 I CB 2.287 40.242 38.000 -0.074 0.000 1.251 48 I HN 0.352 nan 8.210 nan 0.000 0.426 49 Q N 6.123 125.870 119.800 -0.088 0.000 2.286 49 Q HA 0.364 4.704 4.340 -0.001 0.000 0.265 49 Q C -1.038 174.944 176.000 -0.029 0.000 1.080 49 Q CA -0.270 55.500 55.803 -0.055 0.000 0.906 49 Q CB 0.722 29.430 28.738 -0.049 0.000 1.227 49 Q HN 0.577 nan 8.270 nan 0.000 0.409 50 V N 2.011 121.916 119.914 -0.015 0.000 3.001 50 V HA 0.747 4.867 4.120 -0.001 0.000 0.314 50 V C -2.396 173.693 176.094 -0.008 0.000 1.099 50 V CA -2.137 60.161 62.300 -0.003 0.000 0.989 50 V CB 1.256 33.089 31.823 0.016 0.000 1.040 50 V HN 0.771 nan 8.190 nan 0.000 0.434 51 P HA 0.442 nan 4.420 nan 0.000 0.272 51 P C -1.186 176.104 177.300 -0.016 0.000 1.223 51 P CA -0.245 62.849 63.100 -0.010 0.000 0.784 51 P CB 1.163 32.863 31.700 0.000 0.000 0.923 52 L N 1.116 122.316 121.223 -0.038 0.000 2.356 52 L HA 0.573 4.912 4.340 -0.001 0.000 0.277 52 L C 0.982 177.865 176.870 0.022 0.000 0.996 52 L CA -0.431 54.366 54.840 -0.071 0.000 0.822 52 L CB 2.035 43.926 42.059 -0.279 0.000 1.256 52 L HN 0.577 nan 8.230 nan 0.000 0.413 53 G N 1.456 110.327 108.800 0.119 0.000 3.194 53 G HA2 0.261 4.220 3.960 -0.001 0.000 0.160 53 G HA3 0.261 4.220 3.960 -0.001 0.000 0.160 53 G C -0.750 174.271 174.900 0.202 0.000 1.267 53 G CA -0.366 44.802 45.100 0.113 0.000 0.962 53 G HN 0.463 nan 8.290 nan 0.000 0.612 54 D N 1.016 121.475 120.400 0.099 0.000 2.372 54 D HA 0.471 5.111 4.640 -0.001 0.000 0.243 54 D C 0.609 176.846 176.300 -0.106 0.000 1.121 54 D CA 0.136 54.158 54.000 0.036 0.000 0.898 54 D CB 1.383 42.179 40.800 -0.007 0.000 1.202 54 D HN 0.449 nan 8.370 nan 0.000 0.428 55 A N 1.058 123.706 122.820 -0.286 0.000 2.440 55 A HA 0.517 4.837 4.320 -0.001 0.000 0.251 55 A C 0.373 177.788 177.584 -0.282 0.000 1.089 55 A CA -0.383 51.288 52.037 -0.611 0.000 0.779 55 A CB 0.223 18.940 19.000 -0.471 0.000 1.022 55 A HN 0.593 nan 8.150 nan 0.000 0.492 56 A N 2.962 125.631 122.820 -0.252 0.000 2.386 56 A HA 0.518 4.838 4.320 -0.001 0.000 0.248 56 A C 0.538 178.088 177.584 -0.056 0.000 1.082 56 A CA -0.503 51.467 52.037 -0.112 0.000 0.789 56 A CB 0.154 19.095 19.000 -0.098 0.000 1.025 56 A HN 0.794 nan 8.150 nan 0.000 0.490 57 R N 1.588 122.113 120.500 0.041 0.000 2.438 57 R HA 0.199 4.538 4.340 -0.001 0.000 0.287 57 R C -2.034 174.275 176.300 0.015 0.000 1.077 57 R CA -2.112 54.003 56.100 0.024 0.000 1.034 57 R CB -0.274 30.049 30.300 0.039 0.000 0.993 57 R HN 0.438 nan 8.270 nan 0.000 0.459 58 P HA -0.186 nan 4.420 nan 0.000 0.218 58 P C 1.113 178.397 177.300 -0.027 0.000 1.146 58 P CA 1.532 64.618 63.100 -0.024 0.000 0.813 58 P CB 0.199 31.880 31.700 -0.031 0.000 0.778 59 S N -1.784 113.880 115.700 -0.061 0.000 2.383 59 S HA -0.253 4.216 4.470 -0.001 0.000 0.229 59 S C 1.760 176.290 174.600 -0.117 0.000 1.030 59 S CA 1.444 59.576 58.200 -0.113 0.000 1.002 59 S CB -1.633 61.456 63.200 -0.184 0.000 0.829 59 S HN 0.325 nan 8.310 nan 0.000 0.467 60 H N 0.952 120.002 119.070 -0.033 0.000 2.436 60 H HA 0.309 4.865 4.556 -0.001 0.000 0.294 60 H C 1.774 177.083 175.328 -0.031 0.000 1.048 60 H CA 1.176 57.206 56.048 -0.030 0.000 1.353 60 H CB -0.083 29.657 29.762 -0.035 0.000 1.414 60 H HN 0.298 nan 8.280 nan 0.000 0.536 61 L N 0.220 121.491 121.223 0.080 0.000 2.492 61 L HA -0.040 4.300 4.340 -0.001 0.000 0.223 61 L C 1.629 178.505 176.870 0.009 0.000 1.132 61 L CA 0.205 55.059 54.840 0.023 0.000 0.850 61 L CB -0.099 41.952 42.059 -0.014 0.000 0.966 61 L HN 0.302 nan 8.230 nan 0.000 0.454 62 L N 0.042 121.268 121.223 0.006 0.000 2.127 62 L HA -0.184 4.156 4.340 -0.001 0.000 0.211 62 L C 2.645 179.520 176.870 0.008 0.000 1.089 62 L CA 1.898 56.738 54.840 -0.001 0.000 0.757 62 L CB -0.872 41.181 42.059 -0.011 0.000 0.899 62 L HN 0.466 nan 8.230 nan 0.000 0.434 63 T N -4.850 109.715 114.554 0.018 0.000 3.081 63 T HA 0.014 4.364 4.350 -0.001 0.000 0.255 63 T C 1.078 175.796 174.700 0.031 0.000 1.113 63 T CA 0.055 62.170 62.100 0.024 0.000 1.082 63 T CB 0.028 68.913 68.868 0.028 0.000 0.939 63 T HN 0.130 nan 8.240 nan 0.000 0.506 64 S N 0.841 116.559 115.700 0.030 0.000 2.573 64 S HA 0.058 4.528 4.470 -0.001 0.000 0.277 64 S C 1.265 175.896 174.600 0.052 0.000 1.346 64 S CA -0.375 57.847 58.200 0.036 0.000 1.034 64 S CB 0.705 63.918 63.200 0.022 0.000 0.879 64 S HN 0.551 nan 8.310 nan 0.000 0.528 65 Q N 1.123 120.969 119.800 0.077 0.000 2.311 65 Q HA 0.101 4.441 4.340 -0.001 0.000 0.203 65 Q C -0.316 175.784 176.000 0.166 0.000 0.954 65 Q CA 0.383 56.257 55.803 0.118 0.000 0.885 65 Q CB 0.039 28.855 28.738 0.130 0.000 0.963 65 Q HN 0.421 nan 8.270 nan 0.000 0.471 66 L N 1.660 122.944 121.223 0.102 0.000 2.379 66 L HA 0.332 4.671 4.340 -0.001 0.000 0.269 66 L C -1.946 174.842 176.870 -0.137 0.000 1.084 66 L CA -2.354 52.483 54.840 -0.005 0.000 0.802 66 L CB 0.336 42.429 42.059 0.056 0.000 1.175 66 L HN -0.031 nan 8.230 nan 0.000 0.448 67 P HA 0.226 nan 4.420 nan 0.000 0.278 67 P C 0.744 177.866 177.300 -0.297 0.000 1.266 67 P CA -0.495 62.359 63.100 -0.410 0.000 0.807 67 P CB 1.158 32.443 31.700 -0.692 0.000 1.094 68 L N -0.777 120.339 121.223 -0.179 0.000 2.217 68 L HA 0.025 4.365 4.340 -0.001 0.000 0.211 68 L C 1.287 178.154 176.870 -0.005 0.000 1.107 68 L CA 1.391 56.196 54.840 -0.058 0.000 0.783 68 L CB -0.495 41.573 42.059 0.015 0.000 0.919 68 L HN 0.509 nan 8.230 nan 0.000 0.442 69 M N -3.581 115.894 119.600 -0.209 0.000 2.534 69 M HA 0.426 4.905 4.480 -0.001 0.000 0.280 69 M C -2.144 173.872 176.300 -0.473 0.000 1.217 69 M CA -0.641 54.462 55.300 -0.327 0.000 0.893 69 M CB 2.037 34.289 32.600 -0.580 0.000 1.730 69 M HN -0.226 nan 8.290 nan 0.000 0.483 70 W N 1.902 122.942 121.300 -0.433 0.000 2.785 70 W HA 0.600 5.260 4.660 -0.000 0.000 0.333 70 W C -1.281 175.102 176.519 -0.227 0.000 1.062 70 W CA -0.187 56.922 57.345 -0.394 0.000 1.233 70 W CB 2.223 31.235 29.460 -0.747 0.000 1.413 70 W HN 0.876 nan 8.180 nan 0.000 0.489 71 Q N 2.896 122.838 119.800 0.237 0.000 2.321 71 Q HA 0.316 4.656 4.340 -0.001 0.000 0.270 71 Q C -0.970 175.159 176.000 0.216 0.000 1.032 71 Q CA -0.976 54.928 55.803 0.167 0.000 0.784 71 Q CB 2.391 31.149 28.738 0.035 0.000 1.264 71 Q HN 0.426 nan 8.270 nan 0.000 0.448 72 L N 4.556 125.801 121.223 0.037 0.000 2.559 72 L HA 0.090 4.430 4.340 -0.001 0.000 0.274 72 L C -1.457 175.355 176.870 -0.096 0.000 1.205 72 L CA 1.087 55.718 54.840 -0.349 0.000 0.907 72 L CB -0.102 41.752 42.059 -0.342 0.000 1.153 72 L HN 0.613 nan 8.230 nan 0.000 0.490 73 Y N 6.273 126.406 120.300 -0.277 0.000 2.524 73 Y HA 0.586 5.136 4.550 -0.000 0.000 0.344 73 Y C -2.208 173.606 175.900 -0.144 0.000 1.012 73 Y CA -2.651 55.366 58.100 -0.138 0.000 1.068 73 Y CB 1.486 39.906 38.460 -0.067 0.000 1.249 73 Y HN 0.581 nan 8.280 nan 0.000 0.468 74 P HA 0.050 nan 4.420 nan 0.000 0.266 74 P C -0.967 176.241 177.300 -0.154 0.000 1.193 74 P CA 0.854 63.757 63.100 -0.330 0.000 0.770 74 P CB 0.369 31.816 31.700 -0.423 0.000 0.836 75 E N 0.796 120.934 120.200 -0.103 0.000 2.645 75 E HA -0.169 4.180 4.350 -0.001 0.000 0.282 75 E C -0.482 176.095 176.600 -0.038 0.000 1.013 75 E CA 0.388 56.759 56.400 -0.048 0.000 0.842 75 E CB -2.131 27.561 29.700 -0.013 0.000 1.396 75 E HN 0.559 nan 8.360 nan 0.000 0.404 76 E N -0.728 119.426 120.200 -0.076 0.000 2.246 76 E HA -0.260 4.090 4.350 -0.001 0.000 0.173 76 E C 0.465 177.016 176.600 -0.081 0.000 1.532 76 E CA 1.825 58.168 56.400 -0.095 0.000 0.672 76 E CB -1.241 28.429 29.700 -0.049 0.000 1.078 76 E HN 0.727 nan 8.360 nan 0.000 0.338 77 R N -0.740 119.688 120.500 -0.120 0.000 2.728 77 R HA 0.591 4.931 4.340 -0.001 0.000 0.274 77 R C -1.065 175.162 176.300 -0.123 0.000 1.030 77 R CA -0.938 55.144 56.100 -0.031 0.000 0.876 77 R CB 0.996 31.348 30.300 0.087 0.000 1.259 77 R HN -0.028 nan 8.270 nan 0.000 0.468 78 Y N 0.646 120.982 120.300 0.060 0.000 2.429 78 Y HA 0.493 5.042 4.550 -0.000 0.000 0.342 78 Y C 0.206 176.219 175.900 0.189 0.000 1.004 78 Y CA -0.959 57.180 58.100 0.066 0.000 1.075 78 Y CB 2.637 40.998 38.460 -0.165 0.000 1.214 78 Y HN 0.448 nan 8.280 nan 0.000 0.455 79 M N 4.436 124.198 119.600 0.270 0.000 2.205 79 M HA 0.305 4.784 4.480 -0.001 0.000 0.344 79 M C -1.178 175.230 176.300 0.181 0.000 1.085 79 M CA -0.674 54.695 55.300 0.115 0.000 1.001 79 M CB 0.694 33.186 32.600 -0.180 0.000 1.626 79 M HN 0.839 nan 8.290 nan 0.000 0.442 80 D N 3.415 123.927 120.400 0.186 0.000 2.478 80 D HA 0.122 4.761 4.640 -0.001 0.000 0.274 80 D C 0.688 176.960 176.300 -0.047 0.000 1.234 80 D CA -0.348 53.638 54.000 -0.023 0.000 1.069 80 D CB 0.174 40.918 40.800 -0.094 0.000 1.113 80 D HN 0.689 nan 8.370 nan 0.000 0.571 81 N N -0.249 118.391 118.700 -0.099 0.000 2.453 81 N HA -0.159 4.581 4.740 -0.001 0.000 0.183 81 N C 0.118 175.620 175.510 -0.013 0.000 1.041 81 N CA 0.566 53.588 53.050 -0.047 0.000 0.900 81 N CB -0.652 37.812 38.487 -0.038 0.000 0.961 81 N HN 0.463 nan 8.380 nan 0.000 0.443 82 N N -0.205 118.495 118.700 -0.001 0.000 2.270 82 N HA 0.107 4.846 4.740 -0.001 0.000 0.198 82 N C -0.387 175.128 175.510 0.008 0.000 1.117 82 N CA -0.068 52.988 53.050 0.010 0.000 0.845 82 N CB 0.487 38.988 38.487 0.022 0.000 0.980 82 N HN -0.017 nan 8.380 nan 0.000 0.486 83 S N -0.181 115.520 115.700 0.003 0.000 3.018 83 S HA -0.175 4.295 4.470 -0.001 0.000 0.274 83 S C 0.201 174.783 174.600 -0.029 0.000 1.300 83 S CA 0.623 58.808 58.200 -0.025 0.000 1.179 83 S CB -0.891 62.291 63.200 -0.029 0.000 1.427 83 S HN 0.448 nan 8.310 nan 0.000 0.668 84 R N -0.008 120.511 120.500 0.031 0.000 2.531 84 R HA 0.539 4.878 4.340 -0.001 0.000 0.273 84 R C -0.376 175.977 176.300 0.089 0.000 1.070 84 R CA -0.436 55.676 56.100 0.020 0.000 1.112 84 R CB 0.350 30.662 30.300 0.021 0.000 1.049 84 R HN 0.054 nan 8.270 nan 0.000 0.508 85 L N 1.911 123.124 121.223 -0.017 0.000 2.309 85 L HA 0.366 4.706 4.340 -0.001 0.000 0.282 85 L C -1.091 175.798 176.870 0.032 0.000 1.036 85 L CA -0.137 54.736 54.840 0.054 0.000 0.806 85 L CB 1.020 43.050 42.059 -0.048 0.000 1.220 85 L HN 0.508 nan 8.230 nan 0.000 0.429 86 W N 2.405 123.749 121.300 0.073 0.000 2.475 86 W HA 0.550 5.210 4.660 -0.001 0.000 0.320 86 W C -0.147 176.378 176.519 0.010 0.000 1.022 86 W CA -0.716 56.666 57.345 0.063 0.000 1.240 86 W CB 1.246 30.770 29.460 0.107 0.000 1.328 86 W HN 0.354 nan 8.180 nan 0.000 0.439 87 Q N 2.955 122.836 119.800 0.135 0.000 2.304 87 Q HA 0.375 4.714 4.340 -0.001 0.000 0.260 87 Q C -0.501 175.531 176.000 0.053 0.000 0.965 87 Q CA 0.150 55.988 55.803 0.059 0.000 0.898 87 Q CB 0.606 29.334 28.738 -0.016 0.000 1.196 87 Q HN 0.529 nan 8.270 nan 0.000 0.402 88 I N 5.390 125.977 120.570 0.030 0.000 2.347 88 I HA -0.017 4.153 4.170 -0.001 0.000 0.294 88 I C 1.025 177.146 176.117 0.006 0.000 1.090 88 I CA 0.114 61.418 61.300 0.007 0.000 1.314 88 I CB 0.674 38.672 38.000 -0.004 0.000 1.423 88 I HN 0.751 nan 8.210 nan 0.000 0.503 89 Q N 4.446 124.232 119.800 -0.024 0.000 2.212 89 Q HA -0.049 4.290 4.340 -0.001 0.000 0.199 89 Q C -0.188 175.859 176.000 0.080 0.000 0.950 89 Q CA 0.922 56.719 55.803 -0.010 0.000 0.863 89 Q CB 0.202 28.908 28.738 -0.053 0.000 0.944 89 Q HN 0.783 nan 8.270 nan 0.000 0.465 90 H N -2.682 116.421 119.070 0.056 0.000 3.094 90 H HA 0.371 4.927 4.556 -0.001 0.000 0.346 90 H C -1.910 173.505 175.328 0.144 0.000 1.238 90 H CA -1.076 55.022 56.048 0.083 0.000 1.209 90 H CB 0.512 30.314 29.762 0.066 0.000 1.911 90 H HN 0.098 nan 8.280 nan 0.000 0.540 91 H N 3.387 122.632 119.070 0.290 0.000 3.092 91 H HA 0.534 5.090 4.556 -0.001 0.000 0.308 91 H C -1.659 173.740 175.328 0.118 0.000 1.047 91 H CA -0.943 55.229 56.048 0.206 0.000 1.466 91 H CB 0.555 30.390 29.762 0.121 0.000 1.597 91 H HN 0.565 nan 8.280 nan 0.000 0.512 92 L N 1.709 123.013 121.223 0.135 0.000 2.502 92 L HA 0.553 4.893 4.340 -0.001 0.000 0.253 92 L C -0.969 175.892 176.870 -0.014 0.000 1.070 92 L CA -1.373 53.431 54.840 -0.061 0.000 0.871 92 L CB 1.025 42.987 42.059 -0.161 0.000 1.487 92 L HN 0.391 nan 8.230 nan 0.000 0.408 93 M N 1.384 120.951 119.600 -0.055 0.000 2.080 93 M HA 0.676 5.155 4.480 -0.001 0.000 0.350 93 M C -1.354 174.927 176.300 -0.032 0.000 1.173 93 M CA -0.262 55.019 55.300 -0.031 0.000 1.052 93 M CB 1.090 33.663 32.600 -0.045 0.000 1.577 93 M HN 0.385 nan 8.290 nan 0.000 0.455 94 V N 6.640 126.548 119.914 -0.011 0.000 2.407 94 V HA 0.472 4.592 4.120 -0.001 0.000 0.291 94 V C 0.149 176.239 176.094 -0.006 0.000 1.018 94 V CA -0.788 61.506 62.300 -0.010 0.000 0.842 94 V CB 1.348 33.178 31.823 0.011 0.000 0.996 94 V HN 0.855 nan 8.190 nan 0.000 0.426 95 R N 3.461 123.954 120.500 -0.012 0.000 3.641 95 R HA -0.204 4.136 4.340 -0.001 0.000 0.286 95 R C 1.255 177.545 176.300 -0.016 0.000 1.153 95 R CA 1.394 57.488 56.100 -0.011 0.000 0.775 95 R CB -1.818 28.480 30.300 -0.004 0.000 1.215 95 R HN 1.775 nan 8.270 nan 0.000 0.474 96 G N -2.920 105.868 108.800 -0.021 0.000 2.176 96 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.253 96 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.253 96 G C 0.100 174.978 174.900 -0.036 0.000 0.979 96 G CA -0.041 45.042 45.100 -0.028 0.000 0.641 96 G HN 0.393 nan 8.290 nan 0.000 0.530 97 V N 1.181 121.076 119.914 -0.032 0.000 2.459 97 V HA 0.523 4.643 4.120 -0.001 0.000 0.295 97 V C 0.625 176.704 176.094 -0.025 0.000 1.029 97 V CA -0.640 61.631 62.300 -0.049 0.000 0.874 97 V CB 1.828 33.624 31.823 -0.045 0.000 0.985 97 V HN 0.444 nan 8.190 nan 0.000 0.438 98 Q N 3.278 123.047 119.800 -0.051 0.000 2.313 98 Q HA 0.258 4.598 4.340 -0.001 0.000 0.266 98 Q C -0.331 175.752 176.000 0.139 0.000 0.989 98 Q CA 0.226 56.059 55.803 0.049 0.000 0.890 98 Q CB 0.760 29.533 28.738 0.059 0.000 1.200 98 Q HN 0.823 nan 8.270 nan 0.000 0.396 99 E N 4.496 124.863 120.200 0.278 0.000 2.256 99 E HA 0.392 4.742 4.350 -0.001 0.000 0.268 99 E C -1.663 175.179 176.600 0.403 0.000 0.877 99 E CA -0.600 55.996 56.400 0.326 0.000 0.757 99 E CB 1.152 31.002 29.700 0.250 0.000 1.183 99 E HN 0.608 nan 8.360 nan 0.000 0.418 100 L N 4.365 125.747 121.223 0.264 0.000 2.329 100 L HA 0.477 4.817 4.340 -0.001 0.000 0.279 100 L C -0.862 175.967 176.870 -0.069 0.000 1.014 100 L CA -1.112 53.760 54.840 0.053 0.000 0.814 100 L CB 1.605 43.532 42.059 -0.220 0.000 1.257 100 L HN 0.511 nan 8.230 nan 0.000 0.424 101 L N 5.020 126.126 121.223 -0.195 0.000 2.318 101 L HA 0.521 4.860 4.340 -0.001 0.000 0.277 101 L C -0.942 175.817 176.870 -0.185 0.000 1.008 101 L CA 0.029 54.685 54.840 -0.308 0.000 0.846 101 L CB 0.993 42.588 42.059 -0.773 0.000 1.220 101 L HN 0.402 nan 8.230 nan 0.000 0.423 102 L N 4.492 125.646 121.223 -0.116 0.000 2.322 102 L HA 0.580 4.920 4.340 -0.001 0.000 0.279 102 L C -0.192 176.800 176.870 0.202 0.000 1.036 102 L CA -0.685 54.161 54.840 0.011 0.000 0.807 102 L CB 1.613 43.590 42.059 -0.137 0.000 1.226 102 L HN 0.536 nan 8.230 nan 0.000 0.433 103 K N 3.047 123.561 120.400 0.190 0.000 2.463 103 K HA 0.368 4.688 4.320 -0.001 0.000 0.255 103 K C -1.211 175.338 176.600 -0.085 0.000 0.942 103 K CA -0.881 55.457 56.287 0.085 0.000 0.814 103 K CB 1.761 34.222 32.500 -0.064 0.000 1.122 103 K HN 0.372 nan 8.250 nan 0.000 0.425 104 L N 6.333 127.322 121.223 -0.389 0.000 2.433 104 L HA 0.237 4.576 4.340 -0.001 0.000 0.275 104 L C -1.061 175.532 176.870 -0.462 0.000 1.128 104 L CA 0.315 54.594 54.840 -0.935 0.000 0.875 104 L CB 0.111 41.403 42.059 -1.277 0.000 1.171 104 L HN 0.592 nan 8.230 nan 0.000 0.463 105 L N 7.072 128.061 121.223 -0.390 0.000 2.399 105 L HA 0.524 4.864 4.340 -0.001 0.000 0.265 105 L C -1.730 175.019 176.870 -0.201 0.000 1.089 105 L CA -1.980 52.718 54.840 -0.238 0.000 0.802 105 L CB 0.680 42.639 42.059 -0.167 0.000 1.180 105 L HN 0.571 nan 8.230 nan 0.000 0.454 106 P HA -0.019 nan 4.420 nan 0.000 0.271 106 P C -0.935 176.311 177.300 -0.089 0.000 1.216 106 P CA -0.270 62.770 63.100 -0.099 0.000 0.776 106 P CB 0.705 32.364 31.700 -0.069 0.000 0.881 107 D N 1.931 122.285 120.400 -0.076 0.000 2.417 107 D HA 0.022 4.661 4.640 -0.001 0.000 0.250 107 D C -0.467 175.805 176.300 -0.046 0.000 1.166 107 D CA 0.572 54.534 54.000 -0.062 0.000 0.881 107 D CB 0.667 41.437 40.800 -0.050 0.000 1.164 107 D HN 0.280 nan 8.370 nan 0.000 0.467 108 D N 0.000 120.375 120.400 -0.042 0.000 6.856 108 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 108 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 108 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683