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 3kfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.014 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 1.146 120.958 119.800 0.020 0.000 2.357 2 Q HA 0.656 5.003 4.340 0.011 0.000 0.266 2 Q C -1.313 174.702 176.000 0.025 0.000 1.021 2 Q CA -0.472 55.343 55.803 0.020 0.000 0.784 2 Q CB 0.726 29.479 28.738 0.026 0.000 1.243 2 Q HN 0.398 nan 8.270 nan 0.000 0.465 3 I N 4.103 124.682 120.570 0.015 0.000 2.355 3 I HA 0.277 4.453 4.170 0.011 0.000 0.288 3 I C 0.596 176.718 176.117 0.007 0.000 0.999 3 I CA -0.683 60.627 61.300 0.017 0.000 1.163 3 I CB 1.697 39.700 38.000 0.005 0.000 1.316 3 I HN 0.659 nan 8.210 nan 0.000 0.454 4 T N 3.599 118.173 114.554 0.032 0.000 2.754 4 T HA 0.458 4.814 4.350 0.011 0.000 0.286 4 T C 0.427 175.083 174.700 -0.073 0.000 0.997 4 T CA -0.512 61.579 62.100 -0.014 0.000 0.982 4 T CB 1.238 70.179 68.868 0.122 0.000 1.027 4 T HN 0.489 nan 8.240 nan 0.000 0.529 5 L N -0.482 120.578 121.223 -0.270 0.000 3.168 5 L HA 0.336 4.683 4.340 0.011 0.000 0.277 5 L C 1.007 177.727 176.870 -0.249 0.000 1.245 5 L CA -0.566 54.129 54.840 -0.241 0.000 1.035 5 L CB -0.117 41.785 42.059 -0.262 0.000 1.399 5 L HN 0.760 nan 8.230 nan 0.000 0.580 6 W N 1.690 122.983 121.300 -0.011 0.000 2.402 6 W HA -0.084 4.584 4.660 0.015 0.000 0.286 6 W C 1.388 177.900 176.519 -0.012 0.000 1.221 6 W CA 0.447 57.785 57.345 -0.012 0.000 1.257 6 W CB 0.110 29.565 29.460 -0.009 0.000 1.120 6 W HN 0.108 nan 8.180 nan 0.000 0.551 7 K N 0.015 120.519 120.400 0.175 0.000 2.346 7 K HA 0.553 4.880 4.320 0.011 0.000 0.238 7 K C -0.198 176.425 176.600 0.039 0.000 1.039 7 K CA -1.024 55.319 56.287 0.094 0.000 0.861 7 K CB 0.903 33.456 32.500 0.088 0.000 1.278 7 K HN -0.263 nan 8.250 nan 0.000 0.460 8 R N 1.167 121.681 120.500 0.023 0.000 2.570 8 R HA 0.073 4.419 4.340 0.011 0.000 0.277 8 R C -1.895 174.408 176.300 0.004 0.000 1.039 8 R CA -1.239 54.863 56.100 0.003 0.000 1.065 8 R CB 0.032 30.333 30.300 0.001 0.000 0.964 8 R HN 0.485 nan 8.270 nan 0.000 0.428 9 P HA 0.071 nan 4.420 nan 0.000 0.231 9 P C -0.667 176.630 177.300 -0.005 0.000 1.811 9 P CA 0.136 63.233 63.100 -0.006 0.000 1.051 9 P CB 0.082 31.770 31.700 -0.019 0.000 1.951 10 L N 2.469 123.693 121.223 0.002 0.000 2.349 10 L HA 0.403 4.749 4.340 0.011 0.000 0.275 10 L C 0.926 177.798 176.870 0.004 0.000 1.115 10 L CA -0.581 54.260 54.840 0.001 0.000 0.820 10 L CB 1.279 43.340 42.059 0.003 0.000 1.135 10 L HN 0.109 nan 8.230 nan 0.000 0.445 11 V N -0.828 119.087 119.914 0.002 0.000 3.102 11 V HA 0.559 4.686 4.120 0.011 0.000 0.312 11 V C -0.031 176.068 176.094 0.008 0.000 1.135 11 V CA -0.760 61.544 62.300 0.007 0.000 1.022 11 V CB 1.797 33.623 31.823 0.006 0.000 1.056 11 V HN 0.632 nan 8.190 nan 0.000 0.436 12 T N 4.214 118.775 114.554 0.013 0.000 2.901 12 T HA 0.595 4.951 4.350 0.011 0.000 0.301 12 T C 0.045 174.753 174.700 0.014 0.000 1.012 12 T CA 0.440 62.547 62.100 0.012 0.000 1.135 12 T CB 0.098 68.974 68.868 0.014 0.000 0.936 12 T HN 0.953 nan 8.240 nan 0.000 0.539 13 I N -0.413 120.162 120.570 0.008 0.000 2.892 13 I HA 0.780 4.957 4.170 0.011 0.000 0.306 13 I C -0.745 175.374 176.117 0.004 0.000 1.078 13 I CA -1.272 60.033 61.300 0.008 0.000 1.032 13 I CB 2.374 40.375 38.000 0.003 0.000 1.229 13 I HN 0.339 nan 8.210 nan 0.000 0.435 14 K N 4.439 124.841 120.400 0.004 0.000 2.471 14 K HA 0.666 4.992 4.320 0.011 0.000 0.252 14 K C -1.984 174.612 176.600 -0.006 0.000 0.938 14 K CA -0.688 55.598 56.287 -0.002 0.000 0.796 14 K CB 2.494 34.995 32.500 0.002 0.000 1.161 14 K HN 0.824 nan 8.250 nan 0.000 0.425 15 I N 2.501 123.062 120.570 -0.015 0.000 2.548 15 I HA 0.325 4.502 4.170 0.011 0.000 0.287 15 I C 0.281 176.381 176.117 -0.028 0.000 1.103 15 I CA 0.055 61.341 61.300 -0.024 0.000 1.049 15 I CB 1.664 39.643 38.000 -0.036 0.000 1.232 15 I HN 0.869 nan 8.210 nan 0.000 0.429 16 G N 4.970 113.755 108.800 -0.026 0.000 2.395 16 G HA2 -0.123 3.843 3.960 0.011 0.000 0.300 16 G HA3 -0.123 3.843 3.960 0.011 0.000 0.300 16 G C 1.000 175.889 174.900 -0.018 0.000 0.998 16 G CA 0.559 45.645 45.100 -0.024 0.000 1.046 16 G HN 2.072 nan 8.290 nan 0.000 0.513 17 G N -1.797 106.995 108.800 -0.013 0.000 2.168 17 G HA2 -0.257 3.710 3.960 0.011 0.000 0.257 17 G HA3 -0.257 3.710 3.960 0.011 0.000 0.257 17 G C 0.171 175.064 174.900 -0.011 0.000 0.997 17 G CA 0.998 46.092 45.100 -0.010 0.000 0.708 17 G HN 1.198 nan 8.290 nan 0.000 0.520 18 Q N -0.515 119.276 119.800 -0.015 0.000 2.333 18 Q HA 0.600 4.946 4.340 0.011 0.000 0.268 18 Q C 0.104 176.096 176.000 -0.013 0.000 1.007 18 Q CA -0.736 55.058 55.803 -0.015 0.000 0.810 18 Q CB 1.929 30.654 28.738 -0.021 0.000 1.264 18 Q HN 0.342 nan 8.270 nan 0.000 0.452 19 L N 3.049 124.266 121.223 -0.009 0.000 2.331 19 L HA 0.370 4.717 4.340 0.011 0.000 0.278 19 L C 0.157 177.022 176.870 -0.008 0.000 1.106 19 L CA 0.260 55.096 54.840 -0.006 0.000 0.824 19 L CB 0.397 42.454 42.059 -0.003 0.000 1.142 19 L HN 0.443 nan 8.230 nan 0.000 0.443 20 K N 2.448 122.844 120.400 -0.008 0.000 2.372 20 K HA 0.548 4.874 4.320 0.011 0.000 0.251 20 K C -1.177 175.420 176.600 -0.005 0.000 1.055 20 K CA -0.917 55.364 56.287 -0.009 0.000 0.879 20 K CB 2.406 34.897 32.500 -0.015 0.000 1.384 20 K HN 0.592 nan 8.250 nan 0.000 0.465 21 E N -0.083 120.113 120.200 -0.006 0.000 2.288 21 E HA 0.768 5.125 4.350 0.011 0.000 0.268 21 E C -1.583 175.013 176.600 -0.006 0.000 0.885 21 E CA -1.207 55.191 56.400 -0.004 0.000 0.767 21 E CB 2.211 31.910 29.700 -0.001 0.000 1.220 21 E HN 0.566 nan 8.360 nan 0.000 0.427 22 A N 2.012 124.829 122.820 -0.005 0.000 2.587 22 A HA 0.534 4.861 4.320 0.011 0.000 0.293 22 A C -1.786 175.794 177.584 -0.008 0.000 1.087 22 A CA -0.865 51.167 52.037 -0.008 0.000 0.692 22 A CB 1.629 20.624 19.000 -0.009 0.000 1.291 22 A HN 0.551 nan 8.150 nan 0.000 0.407 23 L N 1.486 122.703 121.223 -0.011 0.000 2.265 23 L HA 0.537 4.883 4.340 0.011 0.000 0.288 23 L C -0.683 176.178 176.870 -0.015 0.000 1.058 23 L CA -0.205 54.627 54.840 -0.013 0.000 0.809 23 L CB 0.545 42.595 42.059 -0.015 0.000 1.179 23 L HN 0.570 nan 8.230 nan 0.000 0.429 24 L N 5.252 126.465 121.223 -0.017 0.000 2.407 24 L HA 0.236 4.582 4.340 0.011 0.000 0.282 24 L C -0.366 176.490 176.870 -0.023 0.000 1.110 24 L CA 0.079 54.906 54.840 -0.021 0.000 0.863 24 L CB 0.057 42.101 42.059 -0.025 0.000 1.207 24 L HN 0.597 nan 8.230 nan 0.000 0.454 25 D N 1.993 122.381 120.400 -0.021 0.000 2.446 25 D HA 0.103 4.750 4.640 0.011 0.000 0.251 25 D C 1.171 177.459 176.300 -0.019 0.000 1.137 25 D CA -0.392 53.595 54.000 -0.022 0.000 0.890 25 D CB 1.438 42.226 40.800 -0.020 0.000 1.071 25 D HN 0.556 nan 8.370 nan 0.000 0.528 26 T N -0.289 114.252 114.554 -0.021 0.000 3.072 26 T HA 0.043 4.399 4.350 0.011 0.000 0.266 26 T C 1.600 176.291 174.700 -0.015 0.000 1.127 26 T CA 0.600 62.691 62.100 -0.016 0.000 1.107 26 T CB 0.113 68.973 68.868 -0.014 0.000 0.910 26 T HN 0.290 nan 8.240 nan 0.000 0.513 27 G N 0.453 109.241 108.800 -0.021 0.000 3.141 27 G HA2 0.538 4.504 3.960 0.011 0.000 0.218 27 G HA3 0.538 4.504 3.960 0.011 0.000 0.218 27 G C 0.335 175.224 174.900 -0.018 0.000 1.170 27 G CA -0.019 45.069 45.100 -0.021 0.000 0.769 27 G HN 0.794 nan 8.290 nan 0.000 0.546 28 A N 0.304 123.116 122.820 -0.014 0.000 2.287 28 A HA 0.552 4.878 4.320 0.011 0.000 0.317 28 A C 0.581 178.164 177.584 -0.002 0.000 1.220 28 A CA -0.511 51.520 52.037 -0.010 0.000 0.835 28 A CB 1.018 20.011 19.000 -0.011 0.000 1.180 28 A HN 0.029 nan 8.150 nan 0.000 0.500 29 D N 0.894 121.296 120.400 0.003 0.000 2.144 29 D HA -0.035 4.611 4.640 0.011 0.000 0.200 29 D C -0.066 176.241 176.300 0.012 0.000 0.978 29 D CA 1.584 55.590 54.000 0.010 0.000 0.833 29 D CB 0.262 41.072 40.800 0.017 0.000 0.961 29 D HN 0.603 nan 8.370 nan 0.000 0.470 30 D N -0.818 119.590 120.400 0.012 0.000 2.423 30 D HA 0.289 4.935 4.640 0.011 0.000 0.235 30 D C -0.408 175.899 176.300 0.012 0.000 1.011 30 D CA -0.355 53.655 54.000 0.017 0.000 0.963 30 D CB 1.605 42.419 40.800 0.023 0.000 1.349 30 D HN -0.286 nan 8.370 nan 0.000 0.508 31 T N 0.494 115.058 114.554 0.016 0.000 2.767 31 T HA 0.497 4.854 4.350 0.011 0.000 0.284 31 T C -0.261 174.447 174.700 0.013 0.000 0.973 31 T CA -0.477 61.630 62.100 0.012 0.000 0.996 31 T CB 0.878 69.754 68.868 0.014 0.000 0.927 31 T HN 0.034 nan 8.240 nan 0.000 0.456 32 V N 5.354 125.270 119.914 0.003 0.000 2.525 32 V HA 0.519 4.645 4.120 0.011 0.000 0.299 32 V C -0.418 175.670 176.094 -0.011 0.000 1.034 32 V CA -0.885 61.414 62.300 -0.001 0.000 0.863 32 V CB 1.526 33.344 31.823 -0.007 0.000 0.999 32 V HN 0.725 nan 8.190 nan 0.000 0.423 33 L N 2.725 123.939 121.223 -0.015 0.000 2.322 33 L HA 0.580 4.926 4.340 0.011 0.000 0.269 33 L C 1.185 178.035 176.870 -0.034 0.000 1.012 33 L CA -0.581 54.243 54.840 -0.027 0.000 0.815 33 L CB 2.267 44.304 42.059 -0.038 0.000 1.295 33 L HN 0.603 nan 8.230 nan 0.000 0.438 34 E N 0.655 120.833 120.200 -0.035 0.000 2.152 34 E HA -0.110 4.247 4.350 0.011 0.000 0.192 34 E C -0.396 176.175 176.600 -0.047 0.000 0.983 34 E CA 0.811 57.188 56.400 -0.038 0.000 0.818 34 E CB 0.371 30.052 29.700 -0.031 0.000 0.758 34 E HN 0.632 nan 8.360 nan 0.000 0.467 35 E N -1.246 118.923 120.200 -0.051 0.000 2.416 35 E HA 0.458 4.814 4.350 0.011 0.000 0.280 35 E C -0.838 175.714 176.600 -0.080 0.000 1.055 35 E CA -0.682 55.681 56.400 -0.062 0.000 0.825 35 E CB 1.197 30.869 29.700 -0.047 0.000 1.312 35 E HN -0.211 nan 8.360 nan 0.000 0.452 36 M N 0.501 120.035 119.600 -0.109 0.000 3.815 36 M HA 0.423 4.909 4.480 0.011 0.000 0.347 36 M C -1.279 174.951 176.300 -0.117 0.000 1.626 36 M CA -0.702 54.525 55.300 -0.122 0.000 0.844 36 M CB 1.731 34.226 32.600 -0.175 0.000 2.202 36 M HN 0.678 nan 8.290 nan 0.000 0.467 37 N N 1.367 119.997 118.700 -0.117 0.000 2.598 37 N HA 0.260 5.006 4.740 0.011 0.000 0.309 37 N C -1.076 174.363 175.510 -0.119 0.000 1.645 37 N CA -0.228 52.772 53.050 -0.083 0.000 0.936 37 N CB 0.275 38.741 38.487 -0.035 0.000 1.323 37 N HN 0.246 nan 8.380 nan 0.000 0.497 38 L N 1.548 122.600 121.223 -0.285 0.000 2.540 38 L HA 0.123 4.469 4.340 0.011 0.000 0.276 38 L C -1.467 175.338 176.870 -0.109 0.000 1.212 38 L CA -1.310 53.303 54.840 -0.378 0.000 0.893 38 L CB -0.525 40.898 42.059 -1.060 0.000 1.138 38 L HN 0.056 nan 8.230 nan 0.000 0.491 39 P HA 0.004 nan 4.420 nan 0.000 0.197 39 P C 0.975 178.387 177.300 0.187 0.000 1.121 39 P CA 1.290 64.444 63.100 0.090 0.000 1.318 39 P CB -0.243 31.503 31.700 0.077 0.000 1.634 40 G N 3.184 112.109 108.800 0.209 0.000 2.889 40 G HA2 -0.331 3.636 3.960 0.011 0.000 0.308 40 G HA3 -0.331 3.636 3.960 0.011 0.000 0.308 40 G C 0.134 175.225 174.900 0.318 0.000 1.248 40 G CA -0.252 44.979 45.100 0.219 0.000 0.982 40 G HN 0.534 nan 8.290 nan 0.000 0.571 41 R N 1.264 121.870 120.500 0.176 0.000 2.594 41 R HA 0.487 4.833 4.340 0.011 0.000 0.272 41 R C 0.423 176.734 176.300 0.020 0.000 1.074 41 R CA 0.723 56.833 56.100 0.017 0.000 1.105 41 R CB 0.426 30.695 30.300 -0.053 0.000 1.008 41 R HN 0.719 nan 8.270 nan 0.000 0.472 42 W N 0.778 121.924 121.300 -0.256 0.000 3.062 42 W HA 0.514 5.179 4.660 0.008 0.000 0.336 42 W C -1.366 174.989 176.519 -0.273 0.000 1.224 42 W CA -1.072 55.958 57.345 -0.524 0.000 1.159 42 W CB 0.898 29.775 29.460 -0.971 0.000 1.454 42 W HN 0.381 nan 8.180 nan 0.000 0.569 43 K N 2.934 123.383 120.400 0.081 0.000 2.270 43 K HA 0.468 4.794 4.320 0.011 0.000 0.255 43 K C -2.497 174.254 176.600 0.250 0.000 0.936 43 K CA -1.718 54.602 56.287 0.055 0.000 0.809 43 K CB 2.480 34.985 32.500 0.009 0.000 1.131 43 K HN 0.032 nan 8.250 nan 0.000 0.427 44 P HA 0.171 nan 4.420 nan 0.000 0.274 44 P C -1.462 175.913 177.300 0.125 0.000 1.231 44 P CA -0.232 63.026 63.100 0.263 0.000 0.790 44 P CB 1.028 32.860 31.700 0.221 0.000 0.951 45 K N 1.917 122.376 120.400 0.098 0.000 2.546 45 K HA 0.465 4.792 4.320 0.011 0.000 0.264 45 K C -1.025 175.612 176.600 0.061 0.000 0.937 45 K CA -0.755 55.570 56.287 0.064 0.000 0.833 45 K CB 1.417 33.949 32.500 0.054 0.000 1.378 45 K HN 0.266 nan 8.250 nan 0.000 0.432 46 M N 5.040 124.676 119.600 0.060 0.000 2.264 46 M HA 0.457 4.944 4.480 0.011 0.000 0.352 46 M C 0.001 176.369 176.300 0.114 0.000 1.173 46 M CA -0.734 54.617 55.300 0.085 0.000 1.075 46 M CB 0.554 33.193 32.600 0.064 0.000 1.621 46 M HN 0.630 nan 8.290 nan 0.000 0.457 47 I N -0.924 119.733 120.570 0.145 0.000 2.934 47 I HA 1.029 5.205 4.170 0.011 0.000 0.306 47 I C -0.203 176.029 176.117 0.191 0.000 1.110 47 I CA -0.872 60.515 61.300 0.145 0.000 1.019 47 I CB 2.523 40.561 38.000 0.063 0.000 1.227 47 I HN 0.617 nan 8.210 nan 0.000 0.434 48 G N 1.071 109.926 108.800 0.092 0.000 2.498 48 G HA2 0.804 4.770 3.960 0.011 0.000 0.312 48 G HA3 0.804 4.770 3.960 0.011 0.000 0.312 48 G C -0.878 173.864 174.900 -0.264 0.000 1.230 48 G CA -0.593 44.331 45.100 -0.294 0.000 0.968 48 G HN 1.125 nan 8.290 nan 0.000 0.481 49 G N -0.800 107.770 108.800 -0.384 0.000 2.911 49 G HA2 0.420 4.386 3.960 0.011 0.000 0.299 49 G HA3 0.420 4.386 3.960 0.011 0.000 0.299 49 G C 0.652 175.400 174.900 -0.253 0.000 1.283 49 G CA -0.405 44.555 45.100 -0.233 0.000 0.805 49 G HN 0.656 nan 8.290 nan 0.000 0.548 50 I N 0.296 120.771 120.570 -0.158 0.000 2.335 50 I HA -0.021 4.155 4.170 0.011 0.000 0.251 50 I C 2.351 178.388 176.117 -0.133 0.000 1.129 50 I CA 2.031 63.255 61.300 -0.127 0.000 1.402 50 I CB 0.108 38.058 38.000 -0.082 0.000 1.069 50 I HN 0.517 nan 8.210 nan 0.000 0.424 51 G N -0.517 108.201 108.800 -0.138 0.000 2.838 51 G HA2 0.447 4.413 3.960 0.011 0.000 0.210 51 G HA3 0.447 4.413 3.960 0.011 0.000 0.210 51 G C 0.591 175.415 174.900 -0.127 0.000 1.153 51 G CA 0.542 45.578 45.100 -0.106 0.000 0.778 51 G HN 0.667 nan 8.290 nan 0.000 0.539 52 G N -1.016 107.630 108.800 -0.257 0.000 2.278 52 G HA2 0.259 4.226 3.960 0.011 0.000 0.265 52 G HA3 0.259 4.226 3.960 0.011 0.000 0.265 52 G C -1.422 173.144 174.900 -0.558 0.000 1.329 52 G CA -1.062 43.856 45.100 -0.303 0.000 1.017 52 G HN 0.175 nan 8.290 nan 0.000 0.472 53 F N 0.685 120.634 119.950 -0.002 0.000 2.522 53 F HA 0.822 5.351 4.527 0.004 0.000 0.324 53 F C 0.738 176.537 175.800 -0.002 0.000 1.077 53 F CA -0.704 57.296 58.000 -0.001 0.000 0.944 53 F CB 2.101 41.102 39.000 0.001 0.000 1.175 53 F HN 0.627 nan 8.300 nan 0.000 0.468 54 I N -0.692 119.973 120.570 0.159 0.000 2.769 54 I HA 0.564 4.740 4.170 0.011 0.000 0.298 54 I C -1.162 175.004 176.117 0.081 0.000 1.128 54 I CA -1.101 60.249 61.300 0.083 0.000 1.031 54 I CB 2.232 40.247 38.000 0.026 0.000 1.235 54 I HN 0.471 nan 8.210 nan 0.000 0.423 55 K N 4.300 124.732 120.400 0.054 0.000 2.205 55 K HA 0.663 4.989 4.320 0.011 0.000 0.279 55 K C -0.651 175.948 176.600 -0.002 0.000 1.027 55 K CA -0.559 55.753 56.287 0.041 0.000 0.932 55 K CB 1.448 33.978 32.500 0.050 0.000 1.032 55 K HN 0.672 nan 8.250 nan 0.000 0.466 56 V N 0.746 120.653 119.914 -0.013 0.000 3.158 56 V HA 0.628 4.754 4.120 0.011 0.000 0.311 56 V C -1.112 174.903 176.094 -0.132 0.000 1.181 56 V CA -1.262 60.992 62.300 -0.077 0.000 1.054 56 V CB 1.828 33.629 31.823 -0.036 0.000 1.085 56 V HN 0.768 nan 8.190 nan 0.000 0.446 57 R N 1.515 121.852 120.500 -0.271 0.000 2.265 57 R HA 0.497 4.843 4.340 0.011 0.000 0.328 57 R C -0.623 175.574 176.300 -0.171 0.000 0.969 57 R CA -0.365 55.472 56.100 -0.440 0.000 0.832 57 R CB 1.617 31.230 30.300 -1.145 0.000 1.139 57 R HN 0.868 nan 8.270 nan 0.000 0.457 58 Q N 3.380 123.143 119.800 -0.060 0.000 2.274 58 Q HA 0.221 4.567 4.340 0.011 0.000 0.256 58 Q C -1.390 174.534 176.000 -0.126 0.000 0.927 58 Q CA -0.444 55.351 55.803 -0.013 0.000 0.939 58 Q CB 0.760 29.520 28.738 0.037 0.000 1.201 58 Q HN 0.527 nan 8.270 nan 0.000 0.426 59 Y N 2.320 122.676 120.300 0.093 0.000 2.364 59 Y HA 0.329 4.885 4.550 0.009 0.000 0.340 59 Y C -0.326 175.611 175.900 0.061 0.000 0.975 59 Y CA -0.907 57.248 58.100 0.093 0.000 1.089 59 Y CB 1.663 40.167 38.460 0.074 0.000 1.192 59 Y HN 0.603 nan 8.280 nan 0.000 0.454 60 D N 1.911 122.425 120.400 0.189 0.000 2.326 60 D HA 0.213 4.860 4.640 0.011 0.000 0.251 60 D C -0.314 176.051 176.300 0.109 0.000 1.023 60 D CA -0.316 53.756 54.000 0.120 0.000 0.966 60 D CB 1.193 42.040 40.800 0.078 0.000 1.156 60 D HN 0.596 nan 8.370 nan 0.000 0.494 61 Q N -0.327 119.519 119.800 0.076 0.000 2.468 61 Q HA -0.163 4.184 4.340 0.011 0.000 0.289 61 Q C -0.476 175.557 176.000 0.055 0.000 1.299 61 Q CA 0.347 56.184 55.803 0.058 0.000 0.838 61 Q CB -0.957 27.813 28.738 0.053 0.000 1.195 61 Q HN 0.366 nan 8.270 nan 0.000 0.456 62 I N 1.370 121.973 120.570 0.055 0.000 2.365 62 I HA 0.177 4.354 4.170 0.011 0.000 0.291 62 I C 0.446 176.576 176.117 0.022 0.000 1.004 62 I CA -0.602 60.719 61.300 0.035 0.000 1.311 62 I CB 0.838 38.855 38.000 0.028 0.000 1.401 62 I HN 0.081 nan 8.210 nan 0.000 0.491 63 L N 7.760 128.991 121.223 0.013 0.000 2.290 63 L HA 0.459 4.806 4.340 0.011 0.000 0.284 63 L C 0.018 176.891 176.870 0.005 0.000 1.078 63 L CA 0.102 54.949 54.840 0.011 0.000 0.815 63 L CB 0.592 42.657 42.059 0.009 0.000 1.162 63 L HN 0.437 nan 8.230 nan 0.000 0.435 64 I N 2.159 122.736 120.570 0.011 0.000 2.686 64 I HA 0.403 4.579 4.170 0.011 0.000 0.295 64 I C -0.834 175.295 176.117 0.020 0.000 1.114 64 I CA -0.430 60.876 61.300 0.010 0.000 1.038 64 I CB 2.264 40.269 38.000 0.009 0.000 1.238 64 I HN 0.613 nan 8.210 nan 0.000 0.420 65 E N 7.188 127.401 120.200 0.020 0.000 2.171 65 E HA 0.522 4.878 4.350 0.011 0.000 0.271 65 E C -1.272 175.353 176.600 0.042 0.000 0.916 65 E CA -0.586 55.835 56.400 0.035 0.000 0.774 65 E CB 2.562 32.276 29.700 0.024 0.000 1.128 65 E HN 0.422 nan 8.360 nan 0.000 0.403 66 I N 2.493 123.104 120.570 0.069 0.000 2.420 66 I HA 0.158 4.335 4.170 0.011 0.000 0.282 66 I C -0.251 175.932 176.117 0.109 0.000 1.019 66 I CA -0.688 60.648 61.300 0.059 0.000 1.130 66 I CB 1.180 39.198 38.000 0.030 0.000 1.262 66 I HN 0.733 nan 8.210 nan 0.000 0.454 67 C N 5.040 124.393 119.300 0.089 0.000 4.268 67 C HA -0.166 4.300 4.460 0.011 0.000 0.299 67 C C 1.680 176.773 174.990 0.171 0.000 1.429 67 C CA 0.650 59.742 59.018 0.124 0.000 2.018 67 C CB -2.507 25.313 27.740 0.132 0.000 1.277 67 C HN 1.305 nan 8.230 nan 0.000 0.767 68 G N -1.337 107.519 108.800 0.093 0.000 2.184 68 G HA2 -0.273 3.693 3.960 0.011 0.000 0.264 68 G HA3 -0.273 3.693 3.960 0.011 0.000 0.264 68 G C -0.262 174.620 174.900 -0.029 0.000 0.975 68 G CA 0.750 45.861 45.100 0.018 0.000 0.642 68 G HN 0.885 nan 8.290 nan 0.000 0.536 69 H N 1.154 120.225 119.070 0.002 0.000 2.723 69 H HA 0.515 5.078 4.556 0.012 0.000 0.294 69 H C 0.640 175.969 175.328 0.002 0.000 1.079 69 H CA -0.011 56.039 56.048 0.002 0.000 1.411 69 H CB 0.771 30.535 29.762 0.003 0.000 1.439 69 H HN 0.226 nan 8.280 nan 0.000 0.474 70 K N 2.308 122.753 120.400 0.075 0.000 2.298 70 K HA 0.570 4.897 4.320 0.011 0.000 0.280 70 K C -0.389 176.246 176.600 0.059 0.000 1.032 70 K CA -0.317 56.000 56.287 0.050 0.000 0.958 70 K CB 0.928 33.440 32.500 0.021 0.000 0.978 70 K HN 0.667 nan 8.250 nan 0.000 0.472 71 A N 3.471 126.318 122.820 0.045 0.000 2.566 71 A HA 0.772 5.098 4.320 0.011 0.000 0.292 71 A C -1.165 176.436 177.584 0.028 0.000 1.112 71 A CA -0.827 51.232 52.037 0.037 0.000 0.707 71 A CB 1.081 20.103 19.000 0.036 0.000 1.302 71 A HN 0.657 nan 8.150 nan 0.000 0.409 72 I N 0.369 120.956 120.570 0.027 0.000 2.571 72 I HA 0.680 4.857 4.170 0.011 0.000 0.289 72 I C 0.372 176.507 176.117 0.029 0.000 1.115 72 I CA -0.149 61.166 61.300 0.026 0.000 1.045 72 I CB 2.441 40.456 38.000 0.025 0.000 1.238 72 I HN 1.063 nan 8.210 nan 0.000 0.424 73 G N 2.895 111.715 108.800 0.033 0.000 2.427 73 G HA2 0.343 4.309 3.960 0.011 0.000 0.306 73 G HA3 0.343 4.309 3.960 0.011 0.000 0.306 73 G C -1.340 173.591 174.900 0.051 0.000 1.280 73 G CA -0.530 44.592 45.100 0.038 0.000 0.837 73 G HN 0.334 nan 8.290 nan 0.000 0.482 74 T N 0.332 114.918 114.554 0.054 0.000 2.851 74 T HA 0.503 4.860 4.350 0.011 0.000 0.298 74 T C -0.167 174.577 174.700 0.072 0.000 0.977 74 T CA 0.088 62.231 62.100 0.072 0.000 1.126 74 T CB 1.220 70.126 68.868 0.063 0.000 0.916 74 T HN 0.566 nan 8.240 nan 0.000 0.529 75 V N 5.066 125.043 119.914 0.106 0.000 2.588 75 V HA 0.453 4.579 4.120 0.011 0.000 0.304 75 V C -0.216 175.968 176.094 0.150 0.000 1.042 75 V CA -0.907 61.448 62.300 0.092 0.000 0.877 75 V CB 1.688 33.543 31.823 0.053 0.000 0.996 75 V HN 0.707 nan 8.190 nan 0.000 0.425 76 L N 4.534 125.814 121.223 0.095 0.000 2.322 76 L HA 0.688 5.034 4.340 0.011 0.000 0.279 76 L C -0.568 176.339 176.870 0.062 0.000 1.036 76 L CA -0.908 53.985 54.840 0.088 0.000 0.807 76 L CB 1.874 43.957 42.059 0.040 0.000 1.226 76 L HN 0.312 nan 8.230 nan 0.000 0.433 77 V N 1.579 121.523 119.914 0.049 0.000 2.384 77 V HA 0.855 4.981 4.120 0.011 0.000 0.287 77 V C 0.377 176.422 176.094 -0.082 0.000 1.020 77 V CA -0.182 62.107 62.300 -0.019 0.000 0.850 77 V CB 1.272 33.089 31.823 -0.010 0.000 0.987 77 V HN 0.975 nan 8.190 nan 0.000 0.436 78 G N 5.089 113.851 108.800 -0.064 0.000 2.608 78 G HA2 0.588 4.555 3.960 0.011 0.000 0.291 78 G HA3 0.588 4.555 3.960 0.011 0.000 0.291 78 G C -3.139 171.732 174.900 -0.048 0.000 1.425 78 G CA -0.904 44.157 45.100 -0.064 0.000 0.787 78 G HN 0.397 nan 8.290 nan 0.000 0.484 79 P HA 0.184 nan 4.420 nan 0.000 0.241 79 P C -0.186 177.097 177.300 -0.028 0.000 1.760 79 P CA 0.333 63.414 63.100 -0.031 0.000 1.081 79 P CB 0.169 31.854 31.700 -0.025 0.000 1.975 80 T N 2.451 116.988 114.554 -0.028 0.000 2.824 80 T HA 0.405 4.762 4.350 0.011 0.000 0.280 80 T C -1.667 173.018 174.700 -0.024 0.000 0.995 80 T CA -2.457 59.628 62.100 -0.026 0.000 1.009 80 T CB 1.375 70.228 68.868 -0.025 0.000 0.955 80 T HN 0.037 nan 8.240 nan 0.000 0.452 81 P HA 0.162 nan 4.420 nan 0.000 0.241 81 P C 0.054 177.344 177.300 -0.017 0.000 1.191 81 P CA 0.207 63.296 63.100 -0.019 0.000 0.771 81 P CB 0.321 32.011 31.700 -0.018 0.000 0.929 82 V N 0.375 120.278 119.914 -0.018 0.000 2.733 82 V HA 0.369 4.496 4.120 0.011 0.000 0.306 82 V C -1.102 174.982 176.094 -0.018 0.000 1.084 82 V CA -1.076 61.214 62.300 -0.017 0.000 0.905 82 V CB 1.983 33.796 31.823 -0.016 0.000 1.010 82 V HN -0.169 nan 8.190 nan 0.000 0.424 83 N N 5.518 124.208 118.700 -0.017 0.000 2.458 83 N HA 0.364 5.110 4.740 0.011 0.000 0.258 83 N C -0.660 174.842 175.510 -0.015 0.000 1.219 83 N CA 0.477 53.517 53.050 -0.017 0.000 0.902 83 N CB 0.926 39.403 38.487 -0.017 0.000 1.076 83 N HN 0.629 nan 8.380 nan 0.000 0.455 84 I N 3.121 123.683 120.570 -0.014 0.000 2.418 84 I HA 0.254 4.430 4.170 0.011 0.000 0.287 84 I C -0.346 175.765 176.117 -0.009 0.000 1.008 84 I CA -0.711 60.581 61.300 -0.013 0.000 1.104 84 I CB 1.595 39.586 38.000 -0.014 0.000 1.264 84 I HN 0.166 nan 8.210 nan 0.000 0.438 85 I N 5.776 126.340 120.570 -0.010 0.000 2.301 85 I HA 0.347 4.524 4.170 0.011 0.000 0.292 85 I C 0.896 177.008 176.117 -0.008 0.000 1.046 85 I CA 0.063 61.358 61.300 -0.008 0.000 1.282 85 I CB 0.428 38.422 38.000 -0.010 0.000 1.409 85 I HN 0.591 nan 8.210 nan 0.000 0.484 86 G N 5.771 114.569 108.800 -0.003 0.000 2.557 86 G HA2 0.379 4.346 3.960 0.011 0.000 0.302 86 G HA3 0.379 4.346 3.960 0.011 0.000 0.302 86 G C 0.862 175.761 174.900 -0.002 0.000 1.311 86 G CA -0.542 44.556 45.100 -0.003 0.000 1.030 86 G HN 0.563 nan 8.290 nan 0.000 0.509 87 R N 0.117 120.617 120.500 -0.000 0.000 2.152 87 R HA -0.121 4.226 4.340 0.011 0.000 0.232 87 R C 2.369 178.671 176.300 0.004 0.000 1.117 87 R CA 1.314 57.414 56.100 -0.000 0.000 0.981 87 R CB -0.137 30.164 30.300 0.002 0.000 0.870 87 R HN 0.699 nan 8.270 nan 0.000 0.451 88 N N 1.237 119.942 118.700 0.008 0.000 2.205 88 N HA -0.193 4.554 4.740 0.011 0.000 0.186 88 N C 1.503 177.020 175.510 0.012 0.000 1.015 88 N CA 1.446 54.504 53.050 0.013 0.000 0.862 88 N CB -0.217 38.281 38.487 0.018 0.000 0.986 88 N HN 0.303 nan 8.380 nan 0.000 0.429 89 L N -0.257 120.971 121.223 0.008 0.000 2.425 89 L HA 0.218 4.565 4.340 0.011 0.000 0.215 89 L C 2.432 179.300 176.870 -0.003 0.000 1.065 89 L CA -0.005 54.840 54.840 0.007 0.000 0.842 89 L CB -0.162 41.902 42.059 0.008 0.000 1.033 89 L HN -0.023 nan 8.230 nan 0.000 0.474 90 L N 0.292 121.510 121.223 -0.009 0.000 2.079 90 L HA -0.198 4.149 4.340 0.011 0.000 0.210 90 L C 2.833 179.691 176.870 -0.021 0.000 1.081 90 L CA 1.988 56.815 54.840 -0.022 0.000 0.752 90 L CB -1.030 41.016 42.059 -0.021 0.000 0.896 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.303 111.246 114.554 -0.009 0.000 2.833 91 T HA -0.244 4.113 4.350 0.011 0.000 0.269 91 T C 1.734 176.433 174.700 -0.001 0.000 1.054 91 T CA 1.107 63.204 62.100 -0.005 0.000 1.135 91 T CB -0.309 68.560 68.868 0.002 0.000 0.869 91 T HN 0.409 nan 8.240 nan 0.000 0.466 92 Q N 0.884 120.686 119.800 0.004 0.000 2.297 92 Q HA 0.140 4.486 4.340 0.011 0.000 0.204 92 Q C 2.283 178.297 176.000 0.023 0.000 0.962 92 Q CA 1.164 56.976 55.803 0.016 0.000 0.879 92 Q CB -0.386 28.365 28.738 0.021 0.000 0.947 92 Q HN 0.859 nan 8.270 nan 0.000 0.462 93 I N -4.144 116.424 120.570 -0.003 0.000 3.875 93 I HA 0.382 4.558 4.170 0.011 0.000 0.329 93 I C 0.793 176.869 176.117 -0.068 0.000 1.295 93 I CA 0.401 61.682 61.300 -0.032 0.000 1.129 93 I CB 0.059 37.979 38.000 -0.132 0.000 1.008 93 I HN 0.111 nan 8.210 nan 0.000 0.413 94 G N 1.542 110.323 108.800 -0.031 0.000 2.176 94 G HA2 -0.314 3.652 3.960 0.011 0.000 0.252 94 G HA3 -0.314 3.652 3.960 0.011 0.000 0.252 94 G C 0.240 175.112 174.900 -0.046 0.000 1.024 94 G CA 0.132 45.217 45.100 -0.025 0.000 0.755 94 G HN 0.609 nan 8.290 nan 0.000 0.507 95 C N 2.001 121.265 119.300 -0.059 0.000 2.585 95 C HA 0.772 5.239 4.460 0.011 0.000 0.406 95 C C 1.229 176.201 174.990 -0.030 0.000 1.312 95 C CA 0.741 59.725 59.018 -0.057 0.000 1.924 95 C CB -0.475 27.227 27.740 -0.063 0.000 2.578 95 C HN 1.030 nan 8.230 nan 0.000 0.580 96 T N 4.634 119.175 114.554 -0.023 0.000 2.916 96 T HA 0.624 4.980 4.350 0.011 0.000 0.292 96 T C -0.794 173.908 174.700 0.004 0.000 1.064 96 T CA -0.824 61.271 62.100 -0.009 0.000 1.011 96 T CB 1.055 69.916 68.868 -0.012 0.000 1.152 96 T HN 0.604 nan 8.240 nan 0.000 0.510 97 L N 1.804 123.042 121.223 0.025 0.000 2.309 97 L HA 0.588 4.934 4.340 0.011 0.000 0.282 97 L C -0.545 176.374 176.870 0.081 0.000 1.036 97 L CA -0.806 54.074 54.840 0.066 0.000 0.806 97 L CB 1.185 43.306 42.059 0.104 0.000 1.220 97 L HN 0.736 nan 8.230 nan 0.000 0.429 98 N N 2.990 121.758 118.700 0.114 0.000 2.260 98 N HA 0.732 5.479 4.740 0.011 0.000 0.293 98 N C -1.212 174.417 175.510 0.198 0.000 1.058 98 N CA -0.473 52.613 53.050 0.060 0.000 0.824 98 N CB 2.073 40.567 38.487 0.012 0.000 1.551 98 N HN 0.387 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.935 119.950 -0.025 0.000 2.286 99 F HA 0.000 4.531 4.527 0.006 0.000 0.279 99 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 99 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574