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 3lo3_1_W DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.609 174.600 0.014 0.000 1.055 -1 S CA 0.000 58.209 58.200 0.014 0.000 1.107 -1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 0 N N 0.166 118.875 118.700 0.015 0.000 2.362 0 N HA 0.621 5.361 4.740 0.001 0.000 0.299 0 N C -0.791 174.730 175.510 0.018 0.000 1.170 0 N CA -0.684 52.374 53.050 0.014 0.000 0.825 0 N CB 2.089 40.581 38.487 0.009 0.000 1.299 0 N HN 0.682 nan 8.380 nan 0.000 0.502 1 A N 1.734 124.565 122.820 0.019 0.000 3.004 1 A HA 0.176 4.496 4.320 0.001 0.000 0.286 1 A C 0.580 178.171 177.584 0.011 0.000 1.632 1 A CA -0.438 51.615 52.037 0.026 0.000 1.339 1 A CB -1.131 17.886 19.000 0.028 0.000 1.136 1 A HN 0.689 nan 8.150 nan 0.000 0.577 2 T N 1.584 116.135 114.554 -0.005 0.000 2.888 2 T HA 0.482 4.832 4.350 0.001 0.000 0.301 2 T C 0.407 174.984 174.700 -0.204 0.000 1.001 2 T CA 0.422 62.454 62.100 -0.114 0.000 1.147 2 T CB 0.179 68.949 68.868 -0.164 0.000 0.931 2 T HN 0.958 nan 8.240 nan 0.000 0.541 3 A N 4.285 126.952 122.820 -0.255 0.000 2.299 3 A HA 0.809 5.129 4.320 0.001 0.000 0.332 3 A C -1.512 175.854 177.584 -0.364 0.000 1.131 3 A CA -0.701 51.241 52.037 -0.158 0.000 0.844 3 A CB 0.853 19.845 19.000 -0.014 0.000 1.251 3 A HN 0.887 nan 8.150 nan 0.000 0.486 4 Y N -0.942 119.432 120.300 0.123 0.000 2.534 4 Y HA 0.583 5.134 4.550 0.001 0.000 0.345 4 Y C -0.416 175.552 175.900 0.113 0.000 1.031 4 Y CA -0.441 57.738 58.100 0.132 0.000 1.022 4 Y CB 2.151 40.652 38.460 0.068 0.000 1.292 4 Y HN 0.486 nan 8.280 nan 0.000 0.459 5 I N 4.315 125.060 120.570 0.291 0.000 2.410 5 I HA 0.400 4.570 4.170 0.001 0.000 0.286 5 I C -0.889 175.291 176.117 0.105 0.000 1.009 5 I CA -0.474 60.941 61.300 0.192 0.000 1.111 5 I CB 1.270 39.418 38.000 0.247 0.000 1.262 5 I HN 0.464 nan 8.210 nan 0.000 0.443 6 I N 7.083 127.681 120.570 0.047 0.000 2.353 6 I HA 0.354 4.524 4.170 0.001 0.000 0.293 6 I C -0.301 175.731 176.117 -0.141 0.000 0.992 6 I CA -0.626 60.662 61.300 -0.020 0.000 1.268 6 I CB 1.805 39.814 38.000 0.015 0.000 1.387 6 I HN 0.278 nan 8.210 nan 0.000 0.478 7 V N 5.660 125.445 119.914 -0.216 0.000 2.604 7 V HA 0.871 4.991 4.120 0.001 0.000 0.305 7 V C -0.217 175.829 176.094 -0.079 0.000 1.043 7 V CA -0.188 61.912 62.300 -0.334 0.000 0.888 7 V CB 1.722 33.054 31.823 -0.817 0.000 0.995 7 V HN 0.771 nan 8.190 nan 0.000 0.429 8 G N 7.014 115.813 108.800 -0.002 0.000 2.417 8 G HA2 0.680 4.641 3.960 0.001 0.000 0.320 8 G HA3 0.680 4.641 3.960 0.001 0.000 0.320 8 G C -1.021 173.620 174.900 -0.432 0.000 1.204 8 G CA -0.518 44.647 45.100 0.108 0.000 0.923 8 G HN 1.266 nan 8.290 nan 0.000 0.466 9 L N -0.094 120.956 121.223 -0.287 0.000 2.376 9 L HA 0.929 5.269 4.340 0.001 0.000 0.258 9 L C -0.810 175.991 176.870 -0.116 0.000 1.013 9 L CA -1.169 53.465 54.840 -0.343 0.000 0.822 9 L CB 0.957 42.969 42.059 -0.077 0.000 1.388 9 L HN 0.331 nan 8.230 nan 0.000 0.413 10 T N 0.988 115.521 114.554 -0.036 0.000 3.066 10 T HA 0.497 4.847 4.350 0.001 0.000 0.318 10 T C -2.726 172.008 174.700 0.056 0.000 0.979 10 T CA -0.761 61.390 62.100 0.085 0.000 1.025 10 T CB 1.396 70.381 68.868 0.195 0.000 1.002 10 T HN 0.492 nan 8.240 nan 0.000 0.453 11 P HA 0.127 nan 4.420 nan 0.000 0.261 11 P C 0.483 177.806 177.300 0.038 0.000 1.183 11 P CA 0.062 63.190 63.100 0.048 0.000 0.761 11 P CB 0.940 32.670 31.700 0.051 0.000 0.785 12 K N 1.572 121.990 120.400 0.029 0.000 2.312 12 K HA 0.078 4.398 4.320 0.001 0.000 0.230 12 K C 0.308 176.919 176.600 0.019 0.000 1.048 12 K CA 0.151 56.450 56.287 0.020 0.000 0.938 12 K CB -0.036 32.469 32.500 0.009 0.000 1.139 12 K HN 0.401 nan 8.250 nan 0.000 0.461 13 D N 0.474 120.883 120.400 0.016 0.000 2.359 13 D HA 0.233 4.874 4.640 0.001 0.000 0.230 13 D C 0.351 176.667 176.300 0.027 0.000 1.118 13 D CA -0.103 53.907 54.000 0.017 0.000 0.844 13 D CB 1.739 42.544 40.800 0.009 0.000 1.059 13 D HN 0.313 nan 8.370 nan 0.000 0.493 14 A N 4.587 127.424 122.820 0.029 0.000 1.933 14 A HA -0.185 4.135 4.320 0.001 0.000 0.218 14 A C 1.826 179.434 177.584 0.039 0.000 1.175 14 A CA 1.284 53.343 52.037 0.036 0.000 0.628 14 A CB -0.262 18.757 19.000 0.032 0.000 0.814 14 A HN 0.717 nan 8.150 nan 0.000 0.444 15 E N -0.367 119.851 120.200 0.031 0.000 2.017 15 E HA -0.223 4.127 4.350 0.001 0.000 0.193 15 E C 2.092 178.716 176.600 0.040 0.000 0.997 15 E CA 1.438 57.857 56.400 0.031 0.000 0.804 15 E CB -0.208 29.505 29.700 0.021 0.000 0.757 15 E HN 0.373 nan 8.360 nan 0.000 0.448 16 K N 1.169 121.590 120.400 0.035 0.000 2.074 16 K HA -0.111 4.209 4.320 0.001 0.000 0.209 16 K C 2.042 178.691 176.600 0.082 0.000 1.048 16 K CA 0.779 57.091 56.287 0.041 0.000 0.926 16 K CB -0.480 32.029 32.500 0.014 0.000 0.713 16 K HN 0.081 nan 8.250 nan 0.000 0.444 17 L N 0.489 121.762 121.223 0.083 0.000 2.042 17 L HA -0.302 4.038 4.340 0.001 0.000 0.210 17 L C 2.598 179.563 176.870 0.158 0.000 1.076 17 L CA 1.732 56.653 54.840 0.135 0.000 0.749 17 L CB -0.338 41.782 42.059 0.102 0.000 0.893 17 L HN 0.437 nan 8.230 nan 0.000 0.432 18 Q N -0.617 119.243 119.800 0.100 0.000 2.084 18 Q HA -0.257 4.083 4.340 0.001 0.000 0.202 18 Q C 2.140 178.188 176.000 0.079 0.000 0.978 18 Q CA 1.732 57.581 55.803 0.077 0.000 0.844 18 Q CB 0.056 28.826 28.738 0.052 0.000 0.898 18 Q HN 0.587 nan 8.270 nan 0.000 0.426 19 Q N -0.698 119.154 119.800 0.088 0.000 2.020 19 Q HA -0.225 4.115 4.340 0.001 0.000 0.202 19 Q C 1.985 178.050 176.000 0.108 0.000 0.982 19 Q CA 1.591 57.441 55.803 0.078 0.000 0.838 19 Q CB -0.530 28.248 28.738 0.067 0.000 0.899 19 Q HN 0.443 nan 8.270 nan 0.000 0.423 20 Y N 1.621 121.934 120.300 0.022 0.000 2.014 20 Y HA -0.257 4.294 4.550 0.001 0.000 0.272 20 Y C 2.393 178.339 175.900 0.077 0.000 1.164 20 Y CA 1.981 60.103 58.100 0.037 0.000 1.114 20 Y CB -1.033 37.451 38.460 0.040 0.000 0.961 20 Y HN 0.110 nan 8.280 nan 0.000 0.489 21 G N -0.402 108.378 108.800 -0.034 0.000 2.503 21 G HA2 -0.304 3.656 3.960 0.001 0.000 0.221 21 G HA3 -0.304 3.656 3.960 0.001 0.000 0.221 21 G C 1.700 176.540 174.900 -0.100 0.000 1.131 21 G CA 1.244 46.271 45.100 -0.122 0.000 0.756 21 G HN 0.704 nan 8.290 nan 0.000 0.572 22 A N -0.116 122.681 122.820 -0.038 0.000 2.169 22 A HA 0.204 4.525 4.320 0.001 0.000 0.212 22 A C 2.363 179.935 177.584 -0.019 0.000 1.153 22 A CA 0.776 52.802 52.037 -0.017 0.000 0.756 22 A CB -0.061 18.942 19.000 0.006 0.000 0.813 22 A HN 0.370 nan 8.150 nan 0.000 0.471 23 R N -1.448 119.030 120.500 -0.036 0.000 2.282 23 R HA 0.138 4.479 4.340 0.001 0.000 0.195 23 R C 1.679 177.986 176.300 0.012 0.000 0.909 23 R CA 0.663 56.759 56.100 -0.006 0.000 1.039 23 R CB -0.296 30.009 30.300 0.007 0.000 1.015 23 R HN 0.312 nan 8.270 nan 0.000 0.513 24 V N 1.621 121.503 119.914 -0.053 0.000 2.407 24 V HA -0.215 3.906 4.120 0.001 0.000 0.248 24 V C 2.322 178.497 176.094 0.135 0.000 1.055 24 V CA 2.079 64.413 62.300 0.057 0.000 1.049 24 V CB -0.299 31.476 31.823 -0.081 0.000 0.662 24 V HN 0.357 nan 8.190 nan 0.000 0.455 25 A N 0.278 123.125 122.820 0.046 0.000 1.908 25 A HA -0.247 4.074 4.320 0.001 0.000 0.218 25 A C 2.549 180.171 177.584 0.064 0.000 1.181 25 A CA 2.635 54.690 52.037 0.030 0.000 0.627 25 A CB -1.042 17.956 19.000 -0.003 0.000 0.818 25 A HN 0.836 nan 8.150 nan 0.000 0.445 26 S N -0.220 115.526 115.700 0.078 0.000 2.442 26 S HA -0.176 4.295 4.470 0.001 0.000 0.236 26 S C 1.861 176.555 174.600 0.157 0.000 1.007 26 S CA 2.023 60.276 58.200 0.088 0.000 0.965 26 S CB -1.285 61.958 63.200 0.071 0.000 0.773 26 S HN 0.853 nan 8.310 nan 0.000 0.504 27 T N 0.343 115.047 114.554 0.250 0.000 3.014 27 T HA 0.220 4.570 4.350 0.001 0.000 0.263 27 T C 1.797 176.827 174.700 0.550 0.000 1.078 27 T CA 0.557 62.909 62.100 0.419 0.000 1.135 27 T CB -0.694 68.496 68.868 0.536 0.000 0.895 27 T HN 0.401 nan 8.240 nan 0.000 0.480 28 L N 1.006 122.420 121.223 0.319 0.000 2.191 28 L HA 0.048 4.388 4.340 0.001 0.000 0.212 28 L C 3.323 180.262 176.870 0.116 0.000 1.103 28 L CA 0.862 55.743 54.840 0.069 0.000 0.769 28 L CB -1.001 40.926 42.059 -0.219 0.000 0.908 28 L HN 0.378 nan 8.230 nan 0.000 0.438 29 A N 0.962 123.841 122.820 0.099 0.000 1.870 29 A HA -0.348 3.973 4.320 0.001 0.000 0.219 29 A C 2.389 179.977 177.584 0.006 0.000 1.224 29 A CA 2.595 54.653 52.037 0.036 0.000 0.650 29 A CB -0.657 18.362 19.000 0.032 0.000 0.836 29 A HN 0.381 nan 8.150 nan 0.000 0.454 30 K N -2.220 118.165 120.400 -0.025 0.000 2.362 30 K HA -0.115 4.205 4.320 0.001 0.000 0.200 30 K C 0.550 176.873 176.600 -0.461 0.000 1.046 30 K CA 1.289 57.396 56.287 -0.300 0.000 0.952 30 K CB -0.143 32.066 32.500 -0.486 0.000 0.753 30 K HN 0.654 nan 8.250 nan 0.000 0.466 31 Y N -0.378 120.014 120.300 0.154 0.000 2.584 31 Y HA 0.256 4.808 4.550 0.002 0.000 0.254 31 Y C 0.297 176.276 175.900 0.131 0.000 1.177 31 Y CA -0.386 57.835 58.100 0.202 0.000 1.216 31 Y CB 0.803 39.482 38.460 0.366 0.000 1.172 31 Y HN -0.104 nan 8.280 nan 0.000 0.529 32 S N 0.342 116.096 115.700 0.091 0.000 3.581 32 S HA -0.179 4.291 4.470 0.001 0.000 0.354 32 S C 0.917 175.407 174.600 -0.183 0.000 1.059 32 S CA 0.382 58.566 58.200 -0.027 0.000 1.060 32 S CB -1.440 61.760 63.200 -0.001 0.000 0.908 32 S HN 0.761 nan 8.310 nan 0.000 0.475 33 G N 0.506 109.109 108.800 -0.328 0.000 2.503 33 G HA2 0.504 4.465 3.960 0.001 0.000 0.257 33 G HA3 0.504 4.465 3.960 0.001 0.000 0.257 33 G C -0.397 174.096 174.900 -0.679 0.000 1.214 33 G CA -0.114 44.385 45.100 -1.001 0.000 0.839 33 G HN 0.534 nan 8.290 nan 0.000 0.559 34 E N -0.146 119.604 120.200 -0.749 0.000 2.392 34 E HA 0.422 4.772 4.350 0.001 0.000 0.279 34 E C -1.592 174.795 176.600 -0.354 0.000 0.964 34 E CA -0.822 55.329 56.400 -0.415 0.000 0.777 34 E CB 2.201 31.726 29.700 -0.291 0.000 1.249 34 E HN 0.300 nan 8.360 nan 0.000 0.449 35 V N 4.453 124.236 119.914 -0.218 0.000 2.406 35 V HA 0.116 4.236 4.120 0.001 0.000 0.272 35 V C 0.776 176.816 176.094 -0.090 0.000 1.043 35 V CA -0.290 61.924 62.300 -0.144 0.000 0.915 35 V CB 1.059 32.823 31.823 -0.099 0.000 0.988 35 V HN 0.769 nan 8.190 nan 0.000 0.466 36 L N 6.454 127.645 121.223 -0.054 0.000 2.102 36 L HA 0.233 4.573 4.340 0.001 0.000 0.202 36 L C 0.489 177.346 176.870 -0.022 0.000 1.076 36 L CA 1.661 56.490 54.840 -0.019 0.000 0.761 36 L CB 0.466 42.544 42.059 0.032 0.000 0.921 36 L HN 0.605 nan 8.230 nan 0.000 0.444 37 V N -3.539 116.361 119.914 -0.023 0.000 3.178 37 V HA 0.497 4.617 4.120 0.001 0.000 0.302 37 V C -1.170 174.913 176.094 -0.018 0.000 1.262 37 V CA -1.322 60.965 62.300 -0.022 0.000 1.030 37 V CB 1.861 33.669 31.823 -0.025 0.000 1.074 37 V HN 0.077 nan 8.190 nan 0.000 0.438 38 K N 0.597 120.991 120.400 -0.011 0.000 2.443 38 K HA 0.965 5.286 4.320 0.001 0.000 0.251 38 K C -0.298 176.303 176.600 0.001 0.000 0.972 38 K CA -0.539 55.748 56.287 0.000 0.000 0.833 38 K CB 2.601 35.107 32.500 0.010 0.000 1.317 38 K HN 1.526 nan 8.250 nan 0.000 0.441 39 G N 0.158 108.965 108.800 0.010 0.000 2.361 39 G HA2 0.186 4.147 3.960 0.001 0.000 0.299 39 G HA3 0.186 4.147 3.960 0.001 0.000 0.299 39 G C -1.318 173.596 174.900 0.023 0.000 1.544 39 G CA -0.848 44.259 45.100 0.011 0.000 0.860 39 G HN 0.373 nan 8.290 nan 0.000 0.610 40 S N -1.438 114.278 115.700 0.028 0.000 2.603 40 S HA 0.596 5.067 4.470 0.001 0.000 0.268 40 S C 0.229 174.846 174.600 0.027 0.000 1.317 40 S CA -0.421 57.806 58.200 0.044 0.000 1.012 40 S CB 1.567 64.792 63.200 0.042 0.000 0.926 40 S HN 0.762 nan 8.310 nan 0.000 0.539 41 V N 2.111 122.054 119.914 0.047 0.000 2.384 41 V HA 0.322 4.442 4.120 0.001 0.000 0.287 41 V C 0.122 176.229 176.094 0.020 0.000 1.020 41 V CA -0.559 61.745 62.300 0.006 0.000 0.850 41 V CB 1.445 33.266 31.823 -0.004 0.000 0.987 41 V HN 0.848 nan 8.190 nan 0.000 0.436 42 E N 3.508 123.705 120.200 -0.006 0.000 2.200 42 E HA 0.303 4.654 4.350 0.001 0.000 0.283 42 E C -0.527 176.069 176.600 -0.006 0.000 1.015 42 E CA -0.761 55.642 56.400 0.004 0.000 0.819 42 E CB 1.139 30.839 29.700 0.000 0.000 1.081 42 E HN 0.617 nan 8.360 nan 0.000 0.397 43 Q N 4.117 123.928 119.800 0.017 0.000 2.296 43 Q HA 0.120 4.460 4.340 0.001 0.000 0.263 43 Q C 0.189 176.202 176.000 0.021 0.000 1.026 43 Q CA 0.368 56.182 55.803 0.019 0.000 0.912 43 Q CB 0.899 29.666 28.738 0.048 0.000 1.198 43 Q HN 0.759 nan 8.270 nan 0.000 0.407 44 L N 2.466 123.703 121.223 0.022 0.000 2.202 44 L HA 0.180 4.520 4.340 0.001 0.000 0.205 44 L C 0.800 177.744 176.870 0.123 0.000 1.083 44 L CA 0.332 55.202 54.840 0.049 0.000 0.790 44 L CB 0.139 42.216 42.059 0.030 0.000 0.942 44 L HN 0.656 nan 8.230 nan 0.000 0.452 45 H N -0.888 118.180 119.070 -0.003 0.000 3.085 45 H HA 0.391 4.948 4.556 0.001 0.000 0.356 45 H C -0.215 175.126 175.328 0.020 0.000 1.178 45 H CA 0.221 56.273 56.048 0.006 0.000 1.214 45 H CB 1.773 31.535 29.762 -0.001 0.000 1.881 45 H HN 0.177 nan 8.280 nan 0.000 0.538 46 G N 3.655 112.088 108.800 -0.611 0.000 2.642 46 G HA2 -0.210 3.750 3.960 0.001 0.000 0.231 46 G HA3 -0.210 3.750 3.960 0.001 0.000 0.231 46 G C -0.865 173.946 174.900 -0.147 0.000 1.338 46 G CA -0.253 44.558 45.100 -0.482 0.000 0.883 46 G HN 0.610 nan 8.290 nan 0.000 0.570 47 K N -0.061 120.294 120.400 -0.073 0.000 2.234 47 K HA 0.586 4.907 4.320 0.001 0.000 0.277 47 K C -1.552 175.115 176.600 0.112 0.000 1.038 47 K CA -0.490 55.796 56.287 -0.001 0.000 0.888 47 K CB 0.793 33.276 32.500 -0.029 0.000 1.091 47 K HN 0.488 nan 8.250 nan 0.000 0.467 48 F N 4.696 124.615 119.950 -0.051 0.000 2.612 48 F HA 0.152 4.679 4.527 0.000 0.000 0.332 48 F C 0.995 176.760 175.800 -0.058 0.000 1.167 48 F CA -0.751 57.228 58.000 -0.035 0.000 0.970 48 F CB 1.141 40.141 39.000 -0.001 0.000 1.234 48 F HN 0.570 nan 8.300 nan 0.000 0.453 49 E N 3.749 123.590 120.200 -0.598 0.000 2.478 49 E HA 0.009 4.359 4.350 0.001 0.000 0.194 49 E C -0.296 175.909 176.600 -0.659 0.000 1.045 49 E CA 0.578 56.664 56.400 -0.523 0.000 0.868 49 E CB -0.155 29.248 29.700 -0.495 0.000 0.885 49 E HN 0.519 nan 8.360 nan 0.000 0.505 50 H N 0.746 119.334 119.070 -0.804 0.000 2.669 50 H HA 0.392 4.949 4.556 0.001 0.000 0.318 50 H C 0.933 176.250 175.328 -0.018 0.000 1.429 50 H CA -0.531 55.261 56.048 -0.426 0.000 1.460 50 H CB 1.341 30.830 29.762 -0.454 0.000 1.784 50 H HN -0.072 nan 8.280 nan 0.000 0.750 51 K N -0.420 120.152 120.400 0.286 0.000 2.370 51 K HA 0.413 4.734 4.320 0.001 0.000 0.194 51 K C 0.119 176.874 176.600 0.259 0.000 1.070 51 K CA 0.114 56.542 56.287 0.234 0.000 0.998 51 K CB 1.350 33.934 32.500 0.141 0.000 0.911 51 K HN 0.493 nan 8.250 nan 0.000 0.533 52 A N 0.965 123.965 122.820 0.300 0.000 2.609 52 A HA 0.542 4.863 4.320 0.001 0.000 0.291 52 A C -1.508 176.197 177.584 0.202 0.000 1.096 52 A CA -0.752 51.402 52.037 0.195 0.000 0.684 52 A CB 1.576 20.643 19.000 0.112 0.000 1.282 52 A HN -0.055 nan 8.150 nan 0.000 0.412 53 Q N -0.006 119.845 119.800 0.086 0.000 2.394 53 Q HA 0.659 5.000 4.340 0.001 0.000 0.273 53 Q C -1.400 174.605 176.000 0.008 0.000 1.089 53 Q CA -0.778 55.050 55.803 0.043 0.000 0.812 53 Q CB 2.528 31.244 28.738 -0.037 0.000 1.353 53 Q HN 0.549 nan 8.270 nan 0.000 0.438 54 V N 2.413 122.319 119.914 -0.013 0.000 2.656 54 V HA 0.548 4.668 4.120 0.001 0.000 0.307 54 V C -0.434 175.639 176.094 -0.036 0.000 1.051 54 V CA -0.676 61.612 62.300 -0.020 0.000 0.893 54 V CB 2.121 33.940 31.823 -0.008 0.000 0.999 54 V HN 0.629 nan 8.190 nan 0.000 0.426 55 I N 5.093 125.651 120.570 -0.020 0.000 2.362 55 I HA 0.403 4.573 4.170 0.001 0.000 0.289 55 I C -1.049 175.080 176.117 0.020 0.000 0.994 55 I CA -0.643 60.664 61.300 0.011 0.000 1.158 55 I CB 1.640 39.650 38.000 0.016 0.000 1.315 55 I HN 0.259 nan 8.210 nan 0.000 0.451 56 L N 6.071 127.325 121.223 0.052 0.000 2.322 56 L HA 0.461 4.801 4.340 0.001 0.000 0.279 56 L C 0.034 176.928 176.870 0.040 0.000 1.036 56 L CA -0.429 54.392 54.840 -0.031 0.000 0.807 56 L CB 1.230 43.292 42.059 0.004 0.000 1.226 56 L HN 0.596 nan 8.230 nan 0.000 0.433 57 E N 2.350 122.403 120.200 -0.245 0.000 2.199 57 E HA 0.561 4.911 4.350 0.001 0.000 0.265 57 E C -1.639 174.646 176.600 -0.526 0.000 0.882 57 E CA -0.358 55.875 56.400 -0.279 0.000 0.759 57 E CB 1.026 30.613 29.700 -0.189 0.000 1.148 57 E HN 0.349 nan 8.360 nan 0.000 0.412 58 F N 3.534 123.303 119.950 -0.301 0.000 2.598 58 F HA 0.413 4.940 4.527 -0.000 0.000 0.327 58 F C -1.593 174.098 175.800 -0.182 0.000 1.057 58 F CA -2.197 55.688 58.000 -0.191 0.000 0.957 58 F CB 1.838 40.767 39.000 -0.119 0.000 1.278 58 F HN 0.408 nan 8.300 nan 0.000 0.484 59 P HA 0.020 nan 4.420 nan 0.000 0.231 59 P C -0.327 176.993 177.300 0.034 0.000 1.168 59 P CA 0.702 63.814 63.100 0.020 0.000 0.779 59 P CB 0.345 32.066 31.700 0.035 0.000 0.844 60 S N -2.341 113.405 115.700 0.076 0.000 2.565 60 S HA 0.375 4.846 4.470 0.001 0.000 0.269 60 S C 0.735 175.365 174.600 0.050 0.000 1.153 60 S CA -0.907 57.324 58.200 0.052 0.000 0.835 60 S CB 1.573 64.809 63.200 0.060 0.000 1.122 60 S HN -0.162 nan 8.310 nan 0.000 0.462 61 R N 0.941 121.457 120.500 0.028 0.000 2.120 61 R HA -0.101 4.239 4.340 0.001 0.000 0.234 61 R C 2.012 178.332 176.300 0.033 0.000 1.123 61 R CA 2.043 58.154 56.100 0.018 0.000 0.975 61 R CB -0.412 29.897 30.300 0.016 0.000 0.866 61 R HN 0.928 nan 8.270 nan 0.000 0.446 62 E N -0.031 120.195 120.200 0.044 0.000 2.106 62 E HA -0.191 4.159 4.350 0.001 0.000 0.192 62 E C 1.003 177.688 176.600 0.141 0.000 0.984 62 E CA 1.301 57.744 56.400 0.071 0.000 0.806 62 E CB -0.214 29.517 29.700 0.052 0.000 0.750 62 E HN 0.297 nan 8.360 nan 0.000 0.458 63 D N 1.647 122.134 120.400 0.145 0.000 2.084 63 D HA -0.130 4.511 4.640 0.001 0.000 0.194 63 D C 2.145 178.424 176.300 -0.036 0.000 0.990 63 D CA 1.708 55.844 54.000 0.227 0.000 0.826 63 D CB -0.427 40.578 40.800 0.341 0.000 0.971 63 D HN 0.344 nan 8.370 nan 0.000 0.453 64 A N 0.406 123.021 122.820 -0.342 0.000 1.958 64 A HA -0.257 4.063 4.320 0.001 0.000 0.221 64 A C 2.180 179.538 177.584 -0.376 0.000 1.178 64 A CA 1.703 53.077 52.037 -1.105 0.000 0.642 64 A CB -1.078 17.476 19.000 -0.743 0.000 0.816 64 A HN 0.434 nan 8.150 nan 0.000 0.453 65 Y N 0.469 120.660 120.300 -0.182 0.000 2.269 65 Y HA -0.101 4.449 4.550 0.000 0.000 0.294 65 Y C 2.197 178.124 175.900 0.045 0.000 1.120 65 Y CA 1.557 59.656 58.100 -0.002 0.000 1.159 65 Y CB -0.122 38.353 38.460 0.025 0.000 1.024 65 Y HN 0.298 nan 8.280 nan 0.000 0.532 66 N N 0.213 119.032 118.700 0.198 0.000 2.149 66 N HA -0.242 4.499 4.740 0.001 0.000 0.188 66 N C 1.373 176.636 175.510 -0.412 0.000 1.019 66 N CA 1.610 54.669 53.050 0.015 0.000 0.857 66 N CB -0.986 37.584 38.487 0.138 0.000 0.997 66 N HN 0.682 nan 8.380 nan 0.000 0.426 67 W N 0.846 121.666 121.300 -0.800 0.000 2.355 67 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 67 W C 2.167 178.429 176.519 -0.429 0.000 1.206 67 W CA 1.091 57.938 57.345 -0.832 0.000 1.284 67 W CB -0.955 28.231 29.460 -0.457 0.000 1.145 67 W HN 0.121 nan 8.180 nan 0.000 0.502 68 Y N -0.101 119.793 120.300 -0.677 0.000 2.403 68 Y HA -0.182 4.368 4.550 0.000 0.000 0.291 68 Y C 1.365 176.776 175.900 -0.814 0.000 1.143 68 Y CA 2.352 59.876 58.100 -0.960 0.000 1.257 68 Y CB -0.475 37.551 38.460 -0.722 0.000 0.984 68 Y HN 0.083 nan 8.280 nan 0.000 0.550 69 H N -1.440 117.392 119.070 -0.396 0.000 2.581 69 H HA 0.253 4.809 4.556 0.000 0.000 0.275 69 H C 0.196 175.397 175.328 -0.212 0.000 1.126 69 H CA 0.152 56.025 56.048 -0.291 0.000 1.097 69 H CB 0.175 29.753 29.762 -0.307 0.000 1.626 69 H HN 0.049 nan 8.280 nan 0.000 0.565 70 S N -0.460 115.131 115.700 -0.183 0.000 2.554 70 S HA 0.110 4.581 4.470 0.001 0.000 0.278 70 S C 1.075 175.647 174.600 -0.048 0.000 1.242 70 S CA -0.776 57.395 58.200 -0.049 0.000 1.051 70 S CB 2.068 65.275 63.200 0.011 0.000 0.986 70 S HN 0.370 nan 8.310 nan 0.000 0.502 71 E N 1.647 121.855 120.200 0.013 0.000 2.113 71 E HA -0.274 4.076 4.350 0.001 0.000 0.210 71 E C 1.998 178.578 176.600 -0.033 0.000 1.040 71 E CA 2.100 58.494 56.400 -0.011 0.000 0.847 71 E CB -0.155 29.557 29.700 0.021 0.000 0.755 71 E HN 0.886 nan 8.360 nan 0.000 0.459 72 E N 0.387 120.601 120.200 0.023 0.000 2.106 72 E HA -0.221 4.129 4.350 0.001 0.000 0.192 72 E C 2.041 178.625 176.600 -0.026 0.000 0.984 72 E CA 1.151 57.566 56.400 0.026 0.000 0.806 72 E CB -0.638 29.123 29.700 0.101 0.000 0.750 72 E HN 0.467 nan 8.360 nan 0.000 0.458 73 Y N 2.003 122.182 120.300 -0.201 0.000 2.314 73 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 73 Y C 2.353 178.011 175.900 -0.404 0.000 1.129 73 Y CA 1.397 59.276 58.100 -0.368 0.000 1.201 73 Y CB 0.098 38.046 38.460 -0.854 0.000 0.999 73 Y HN -0.109 nan 8.280 nan 0.000 0.541 74 Q N -0.066 119.458 119.800 -0.459 0.000 2.170 74 Q HA -0.116 4.224 4.340 0.001 0.000 0.203 74 Q C 2.388 178.155 176.000 -0.388 0.000 0.976 74 Q CA 1.287 56.804 55.803 -0.477 0.000 0.858 74 Q CB -0.520 28.043 28.738 -0.292 0.000 0.907 74 Q HN 0.594 nan 8.270 nan 0.000 0.433 75 A N 0.365 123.019 122.820 -0.276 0.000 2.168 75 A HA -0.033 4.288 4.320 0.001 0.000 0.215 75 A C 1.975 179.434 177.584 -0.210 0.000 1.152 75 A CA 0.550 52.471 52.037 -0.193 0.000 0.716 75 A CB -0.324 18.607 19.000 -0.116 0.000 0.794 75 A HN 0.275 nan 8.150 nan 0.000 0.465 76 L N -0.844 120.189 121.223 -0.316 0.000 2.446 76 L HA 0.042 4.382 4.340 0.001 0.000 0.219 76 L C 2.107 178.796 176.870 -0.303 0.000 1.116 76 L CA 0.219 54.917 54.840 -0.237 0.000 0.844 76 L CB -0.392 41.549 42.059 -0.196 0.000 0.970 76 L HN 0.360 nan 8.230 nan 0.000 0.457 77 I N -0.278 120.007 120.570 -0.475 0.000 2.113 77 I HA -0.342 3.828 4.170 0.001 0.000 0.238 77 I C 2.841 178.776 176.117 -0.302 0.000 1.070 77 I CA 1.530 62.553 61.300 -0.463 0.000 1.332 77 I CB -0.437 37.286 38.000 -0.462 0.000 1.044 77 I HN 0.267 nan 8.210 nan 0.000 0.402 78 S N 0.242 115.807 115.700 -0.226 0.000 2.426 78 S HA -0.390 4.081 4.470 0.001 0.000 0.253 78 S C 2.101 176.616 174.600 -0.141 0.000 1.104 78 S CA 2.995 61.102 58.200 -0.155 0.000 1.158 78 S CB -0.724 62.404 63.200 -0.121 0.000 1.043 78 S HN 0.629 nan 8.310 nan 0.000 0.443 79 T N -0.391 114.081 114.554 -0.136 0.000 3.067 79 T HA 0.148 4.499 4.350 0.001 0.000 0.257 79 T C 1.859 176.470 174.700 -0.149 0.000 1.105 79 T CA 0.939 62.982 62.100 -0.094 0.000 1.104 79 T CB -0.334 68.516 68.868 -0.031 0.000 0.925 79 T HN 0.534 nan 8.240 nan 0.000 0.498 80 R N 0.379 120.691 120.500 -0.314 0.000 2.075 80 R HA -0.048 4.293 4.340 0.001 0.000 0.226 80 R C 1.585 177.668 176.300 -0.362 0.000 1.114 80 R CA 1.618 57.341 56.100 -0.629 0.000 0.972 80 R CB -0.314 29.337 30.300 -1.082 0.000 0.869 80 R HN 0.297 nan 8.270 nan 0.000 0.437 81 D N 0.813 121.060 120.400 -0.255 0.000 2.218 81 D HA -0.125 4.516 4.640 0.001 0.000 0.204 81 D C 1.868 178.106 176.300 -0.104 0.000 0.976 81 D CA 0.899 54.806 54.000 -0.156 0.000 0.853 81 D CB 0.032 40.755 40.800 -0.129 0.000 0.939 81 D HN 0.298 nan 8.370 nan 0.000 0.481 82 L N -0.081 121.082 121.223 -0.099 0.000 2.240 82 L HA 0.119 4.460 4.340 0.001 0.000 0.211 82 L C 1.644 178.488 176.870 -0.044 0.000 1.106 82 L CA 0.268 55.073 54.840 -0.059 0.000 0.793 82 L CB -0.337 41.693 42.059 -0.048 0.000 0.927 82 L HN -0.042 nan 8.230 nan 0.000 0.446 86 S N 1.057 116.760 115.700 0.004 0.000 2.794 86 S HA 0.890 5.361 4.470 0.001 0.000 0.299 86 S C -1.483 173.182 174.600 0.108 0.000 1.179 86 S CA -0.936 57.211 58.200 -0.087 0.000 0.838 86 S CB 2.376 65.652 63.200 0.126 0.000 1.206 86 S HN 0.408 nan 8.310 nan 0.000 0.523 87 Q N -0.277 119.614 119.800 0.152 0.000 2.284 87 Q HA 0.644 4.984 4.340 0.001 0.000 0.269 87 Q C -2.057 174.126 176.000 0.305 0.000 1.026 87 Q CA -0.656 55.298 55.803 0.252 0.000 0.831 87 Q CB 1.408 30.276 28.738 0.216 0.000 1.322 87 Q HN 0.630 nan 8.270 nan 0.000 0.419 88 F N 1.823 121.797 119.950 0.041 0.000 2.403 88 F HA 0.352 4.880 4.527 0.000 0.000 0.355 88 F C -0.414 175.378 175.800 -0.013 0.000 1.119 88 F CA -0.721 57.296 58.000 0.028 0.000 1.007 88 F CB 2.168 41.153 39.000 -0.025 0.000 1.194 88 F HN 0.497 nan 8.300 nan 0.000 0.443 89 Q N 3.935 123.807 119.800 0.119 0.000 2.307 89 Q HA 0.418 4.758 4.340 0.001 0.000 0.262 89 Q C -0.747 175.307 176.000 0.090 0.000 0.961 89 Q CA -0.356 55.501 55.803 0.091 0.000 0.882 89 Q CB 2.378 31.165 28.738 0.081 0.000 1.264 89 Q HN 0.602 nan 8.270 nan 0.000 0.446 90 L N 4.612 125.884 121.223 0.082 0.000 2.265 90 L HA 0.509 4.849 4.340 0.001 0.000 0.288 90 L C -1.143 175.786 176.870 0.098 0.000 1.058 90 L CA -0.368 54.528 54.840 0.093 0.000 0.809 90 L CB 0.456 42.569 42.059 0.089 0.000 1.179 90 L HN 0.698 nan 8.230 nan 0.000 0.429 91 I N 4.905 125.551 120.570 0.128 0.000 2.389 91 I HA 0.712 4.882 4.170 0.001 0.000 0.288 91 I C 0.347 176.556 176.117 0.154 0.000 0.999 91 I CA -0.350 61.030 61.300 0.134 0.000 1.129 91 I CB 1.735 39.821 38.000 0.143 0.000 1.288 91 I HN 0.769 nan 8.210 nan 0.000 0.444 92 G N 0.000 108.865 108.800 0.109 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 92 G CA 0.000 45.155 45.100 0.092 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925