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 3cma_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 S N -1.456 114.241 115.700 -0.005 0.000 2.503 2 S HA 0.365 4.835 4.470 -0.000 0.000 0.217 2 S C 0.679 175.277 174.600 -0.004 0.000 0.999 2 S CA 0.757 58.955 58.200 -0.004 0.000 0.914 2 S CB -0.164 63.033 63.200 -0.005 0.000 0.782 2 S HN 0.775 nan 8.310 nan 0.000 0.520 3 S N 0.465 116.162 115.700 -0.005 0.000 2.651 3 S HA 0.643 5.113 4.470 -0.000 0.000 0.279 3 S C -0.871 173.727 174.600 -0.003 0.000 1.148 3 S CA -0.851 57.346 58.200 -0.005 0.000 0.837 3 S CB 1.351 64.546 63.200 -0.007 0.000 1.138 3 S HN 0.088 nan 8.310 nan 0.000 0.478 4 N N -0.206 118.493 118.700 -0.001 0.000 2.553 4 N HA 0.367 5.107 4.740 -0.000 0.000 0.298 4 N C 0.166 175.681 175.510 0.009 0.000 1.596 4 N CA -0.024 53.028 53.050 0.004 0.000 0.910 4 N CB 0.587 39.077 38.487 0.005 0.000 1.336 4 N HN 0.899 nan 8.380 nan 0.000 0.497 5 G N 0.209 109.007 108.800 -0.002 0.000 2.616 5 G HA2 0.207 4.167 3.960 -0.000 0.000 0.268 5 G HA3 0.207 4.167 3.960 -0.000 0.000 0.268 5 G C -1.353 173.537 174.900 -0.016 0.000 1.213 5 G CA -0.910 44.185 45.100 -0.009 0.000 0.926 5 G HN 0.081 nan 8.290 nan 0.000 0.523 6 P HA -0.031 nan 4.420 nan 0.000 0.217 6 P C 1.519 178.680 177.300 -0.231 0.000 1.150 6 P CA 0.822 63.817 63.100 -0.176 0.000 0.832 6 P CB 0.125 31.678 31.700 -0.245 0.000 0.787 7 L N -0.948 120.184 121.223 -0.152 0.000 2.645 7 L HA 0.097 4.437 4.340 -0.000 0.000 0.234 7 L C 1.099 177.921 176.870 -0.080 0.000 1.165 7 L CA -0.140 54.622 54.840 -0.129 0.000 0.944 7 L CB -0.743 41.253 42.059 -0.106 0.000 1.149 7 L HN 0.044 nan 8.230 nan 0.000 0.446 8 E N 1.858 122.023 120.200 -0.059 0.000 2.415 8 E HA 0.012 4.362 4.350 -0.000 0.000 0.263 8 E C 0.954 177.536 176.600 -0.029 0.000 0.995 8 E CA 0.813 57.194 56.400 -0.033 0.000 0.915 8 E CB 0.870 30.560 29.700 -0.016 0.000 0.951 8 E HN 0.389 nan 8.360 nan 0.000 0.449 9 G N 3.988 112.773 108.800 -0.024 0.000 2.249 9 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 9 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 9 G C 0.554 175.440 174.900 -0.023 0.000 1.036 9 G CA 0.932 46.021 45.100 -0.019 0.000 0.824 9 G HN 0.668 nan 8.290 nan 0.000 0.504 10 T N -3.034 111.499 114.554 -0.034 0.000 3.248 10 T HA 0.390 4.740 4.350 -0.000 0.000 0.271 10 T C 1.529 176.209 174.700 -0.032 0.000 1.005 10 T CA 0.372 62.449 62.100 -0.038 0.000 0.902 10 T CB 0.480 69.309 68.868 -0.064 0.000 1.102 10 T HN 0.334 nan 8.240 nan 0.000 0.548 11 R N 0.787 121.273 120.500 -0.024 0.000 2.193 11 R HA -0.003 4.337 4.340 -0.000 0.000 0.229 11 R C 1.970 178.261 176.300 -0.015 0.000 1.110 11 R CA 1.597 57.686 56.100 -0.019 0.000 0.988 11 R CB -0.634 29.657 30.300 -0.015 0.000 0.871 11 R HN 0.594 nan 8.270 nan 0.000 0.458 12 G N 1.050 109.843 108.800 -0.012 0.000 2.641 12 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.211 12 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.211 12 G C 1.164 176.061 174.900 -0.005 0.000 1.190 12 G CA 0.360 45.456 45.100 -0.006 0.000 0.842 12 G HN 0.375 nan 8.290 nan 0.000 0.585 13 K N 0.306 120.703 120.400 -0.005 0.000 2.360 13 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 13 K C 1.173 177.767 176.600 -0.011 0.000 1.046 13 K CA 1.013 57.300 56.287 -0.000 0.000 0.940 13 K CB -0.255 32.249 32.500 0.006 0.000 0.748 13 K HN 0.338 nan 8.250 nan 0.000 0.465 14 L N 0.890 122.098 121.223 -0.025 0.000 3.141 14 L HA 0.309 4.649 4.340 -0.000 0.000 0.267 14 L C -0.329 176.528 176.870 -0.021 0.000 1.281 14 L CA -0.495 54.325 54.840 -0.034 0.000 1.037 14 L CB 0.388 42.410 42.059 -0.061 0.000 1.407 14 L HN 0.115 nan 8.230 nan 0.000 0.566 15 K N 0.776 121.170 120.400 -0.010 0.000 2.378 15 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 15 K C -0.685 175.916 176.600 0.002 0.000 0.931 15 K CA -0.561 55.722 56.287 -0.006 0.000 0.794 15 K CB 1.967 34.463 32.500 -0.007 0.000 1.181 15 K HN 0.044 nan 8.250 nan 0.000 0.425 16 N N 2.344 121.046 118.700 0.003 0.000 2.518 16 N HA 0.120 4.860 4.740 -0.000 0.000 0.283 16 N C -1.069 174.445 175.510 0.006 0.000 1.119 16 N CA -0.598 52.456 53.050 0.008 0.000 0.983 16 N CB 0.910 39.402 38.487 0.009 0.000 1.139 16 N HN 0.242 nan 8.380 nan 0.000 0.465 17 K N 2.821 123.225 120.400 0.008 0.000 2.401 17 K HA 0.076 4.396 4.320 -0.000 0.000 0.278 17 K C -1.620 174.983 176.600 0.006 0.000 1.018 17 K CA -1.424 54.867 56.287 0.006 0.000 0.981 17 K CB 0.557 33.061 32.500 0.007 0.000 0.933 17 K HN 0.305 nan 8.250 nan 0.000 0.477 18 P HA -0.301 nan 4.420 nan 0.000 0.225 18 P C -0.023 177.280 177.300 0.004 0.000 1.154 18 P CA 1.747 64.849 63.100 0.004 0.000 0.933 18 P CB 0.146 31.847 31.700 0.003 0.000 0.790 19 R N -0.814 119.690 120.500 0.005 0.000 2.340 19 R HA 0.012 4.352 4.340 -0.000 0.000 0.215 19 R C 0.293 176.597 176.300 0.007 0.000 1.017 19 R CA 0.527 56.630 56.100 0.006 0.000 1.111 19 R CB -0.362 29.941 30.300 0.006 0.000 1.049 19 R HN 0.331 nan 8.270 nan 0.000 0.490 20 D N -0.389 120.015 120.400 0.008 0.000 2.539 20 D HA 0.007 4.647 4.640 -0.000 0.000 0.232 20 D C 0.163 176.468 176.300 0.009 0.000 1.256 20 D CA -0.164 53.842 54.000 0.010 0.000 0.810 20 D CB 0.681 41.489 40.800 0.013 0.000 1.090 20 D HN 0.051 nan 8.370 nan 0.000 0.519 21 R N 1.290 121.794 120.500 0.007 0.000 2.738 21 R HA 0.364 4.704 4.340 -0.000 0.000 0.268 21 R C 0.491 176.794 176.300 0.005 0.000 1.062 21 R CA 0.943 57.047 56.100 0.005 0.000 1.158 21 R CB 0.431 30.733 30.300 0.004 0.000 1.046 21 R HN 0.146 nan 8.270 nan 0.000 0.493 22 G N 1.185 109.988 108.800 0.005 0.000 2.733 22 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.686 22 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.686 22 G C -0.573 174.330 174.900 0.005 0.000 1.373 22 G CA -0.315 44.788 45.100 0.004 0.000 0.838 22 G HN 0.690 nan 8.290 nan 0.000 0.588 23 T N 1.919 116.476 114.554 0.004 0.000 2.872 23 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 23 T C 1.195 175.897 174.700 0.003 0.000 1.036 23 T CA 1.012 63.114 62.100 0.004 0.000 1.136 23 T CB 0.261 69.131 68.868 0.003 0.000 1.052 23 T HN 0.992 nan 8.240 nan 0.000 0.512 24 S N 3.787 119.488 115.700 0.001 0.000 2.632 24 S HA 0.401 4.871 4.470 -0.000 0.000 0.271 24 S C -2.046 172.553 174.600 -0.001 0.000 1.260 24 S CA -1.188 57.012 58.200 -0.000 0.000 1.010 24 S CB 0.538 63.735 63.200 -0.006 0.000 0.965 24 S HN 0.507 nan 8.310 nan 0.000 0.534 25 P HA 0.225 nan 4.420 nan 0.000 0.271 25 P C -2.020 175.280 177.300 0.000 0.000 1.220 25 P CA -1.022 62.079 63.100 0.002 0.000 0.768 25 P CB 0.095 31.797 31.700 0.004 0.000 0.848 26 P HA -0.148 nan 4.420 nan 0.000 0.221 26 P C 1.525 178.827 177.300 0.003 0.000 1.150 26 P CA 0.736 63.837 63.100 0.002 0.000 0.800 26 P CB 0.168 31.869 31.700 0.002 0.000 0.787 27 Q N 1.367 121.167 119.800 0.001 0.000 2.062 27 Q HA -0.229 4.111 4.340 -0.000 0.000 0.209 27 Q C 2.094 178.093 176.000 -0.001 0.000 0.996 27 Q CA 2.060 57.861 55.803 -0.003 0.000 0.859 27 Q CB -0.551 28.184 28.738 -0.005 0.000 0.920 27 Q HN 0.281 nan 8.270 nan 0.000 0.415 28 R N -1.068 119.438 120.500 0.010 0.000 2.313 28 R HA 0.258 4.598 4.340 -0.000 0.000 0.199 28 R C 1.328 177.657 176.300 0.047 0.000 0.958 28 R CA 0.728 56.846 56.100 0.030 0.000 1.047 28 R CB 0.070 30.394 30.300 0.041 0.000 0.955 28 R HN 0.191 nan 8.270 nan 0.000 0.481 29 A N 0.743 123.581 122.820 0.029 0.000 2.169 29 A HA 0.185 4.505 4.320 -0.000 0.000 0.210 29 A C 1.686 179.310 177.584 0.067 0.000 1.168 29 A CA 0.073 52.131 52.037 0.035 0.000 0.813 29 A CB 0.498 19.501 19.000 0.005 0.000 0.861 29 A HN 0.161 nan 8.150 nan 0.000 0.481 30 V N -0.298 119.645 119.914 0.049 0.000 3.621 30 V HA 0.054 4.174 4.120 -0.000 0.000 0.263 30 V C 0.739 176.857 176.094 0.040 0.000 1.272 30 V CA 0.225 62.553 62.300 0.047 0.000 1.080 30 V CB -0.419 31.414 31.823 0.017 0.000 0.816 30 V HN 0.510 nan 8.190 nan 0.000 0.451 31 E N 2.360 122.561 120.200 0.001 0.000 2.708 31 E HA -0.124 4.226 4.350 -0.000 0.000 0.260 31 E C -0.007 176.486 176.600 -0.179 0.000 0.937 31 E CA 0.623 56.930 56.400 -0.154 0.000 0.953 31 E CB 0.194 29.745 29.700 -0.247 0.000 0.915 31 E HN 0.374 nan 8.360 nan 0.000 0.487 32 E N 3.726 123.767 120.200 -0.266 0.000 2.175 32 E HA 0.278 4.628 4.350 -0.000 0.000 0.278 32 E C -0.648 175.727 176.600 -0.374 0.000 0.969 32 E CA -0.413 55.942 56.400 -0.075 0.000 0.796 32 E CB 0.705 30.409 29.700 0.007 0.000 1.104 32 E HN 0.333 nan 8.360 nan 0.000 0.395 33 F N 0.923 120.886 119.950 0.021 0.000 2.507 33 F HA 0.302 4.829 4.527 -0.000 0.000 0.327 33 F C 0.714 176.525 175.800 0.019 0.000 1.068 33 F CA -0.838 57.066 58.000 -0.160 0.000 0.965 33 F CB 1.443 40.106 39.000 -0.561 0.000 1.192 33 F HN 0.123 nan 8.300 nan 0.000 0.476 34 D N 0.659 121.163 120.400 0.172 0.000 2.163 34 D HA 0.176 4.816 4.640 -0.000 0.000 0.248 34 D C -1.051 175.312 176.300 0.104 0.000 1.035 34 D CA -0.493 53.584 54.000 0.128 0.000 0.872 34 D CB 1.385 42.226 40.800 0.069 0.000 1.183 34 D HN 0.406 nan 8.370 nan 0.000 0.445 35 D N 0.115 120.574 120.400 0.098 0.000 2.583 35 D HA 0.295 4.935 4.640 -0.000 0.000 0.232 35 D C 1.527 177.847 176.300 0.033 0.000 1.128 35 D CA 1.278 55.317 54.000 0.066 0.000 0.859 35 D CB 0.425 41.258 40.800 0.055 0.000 1.169 35 D HN 0.673 nan 8.370 nan 0.000 0.481 36 G N 2.026 110.832 108.800 0.011 0.000 2.258 36 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.233 36 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.233 36 G C 0.323 175.212 174.900 -0.019 0.000 1.006 36 G CA -0.243 44.854 45.100 -0.006 0.000 0.620 36 G HN 0.545 nan 8.290 nan 0.000 0.511 37 E N 1.190 121.384 120.200 -0.010 0.000 2.392 37 E HA 0.268 4.617 4.350 -0.000 0.000 0.264 37 E C 0.014 176.564 176.600 -0.083 0.000 1.024 37 E CA 0.072 56.460 56.400 -0.019 0.000 0.903 37 E CB 0.448 30.176 29.700 0.046 0.000 0.963 37 E HN 0.033 nan 8.360 nan 0.000 0.432 38 K N 2.421 122.762 120.400 -0.099 0.000 2.248 38 K HA 0.235 4.555 4.320 -0.000 0.000 0.281 38 K C -0.368 176.081 176.600 -0.252 0.000 1.054 38 K CA -0.350 55.840 56.287 -0.162 0.000 0.903 38 K CB 0.972 33.386 32.500 -0.143 0.000 1.077 38 K HN 0.343 nan 8.250 nan 0.000 0.474 39 V N 0.062 119.785 119.914 -0.319 0.000 2.864 39 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 39 V C -0.356 175.550 176.094 -0.312 0.000 1.073 39 V CA -1.046 61.011 62.300 -0.406 0.000 0.956 39 V CB 1.590 33.039 31.823 -0.622 0.000 1.023 39 V HN 0.741 nan 8.190 nan 0.000 0.435 40 H N 2.401 121.386 119.070 -0.141 0.000 2.467 40 H HA 0.705 5.261 4.556 0.000 0.000 0.331 40 H C -1.065 174.208 175.328 -0.092 0.000 1.120 40 H CA -0.631 55.363 56.048 -0.090 0.000 1.270 40 H CB 1.805 31.552 29.762 -0.027 0.000 1.466 40 H HN 0.502 nan 8.280 nan 0.000 0.504 41 L N 3.214 124.462 121.223 0.041 0.000 2.296 41 L HA 0.382 4.722 4.340 -0.000 0.000 0.286 41 L C -0.462 176.553 176.870 0.241 0.000 1.023 41 L CA -0.333 54.496 54.840 -0.018 0.000 0.812 41 L CB 1.119 42.882 42.059 -0.493 0.000 1.223 41 L HN 0.522 nan 8.230 nan 0.000 0.421 42 K N 3.758 124.436 120.400 0.464 0.000 2.606 42 K HA 0.476 4.796 4.320 -0.000 0.000 0.259 42 K C -1.323 175.498 176.600 0.368 0.000 1.001 42 K CA -0.263 56.261 56.287 0.394 0.000 0.881 42 K CB 0.837 33.460 32.500 0.206 0.000 1.288 42 K HN 0.441 nan 8.250 nan 0.000 0.452 43 I N 2.729 123.400 120.570 0.168 0.000 2.648 43 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 43 I C 0.256 176.487 176.117 0.191 0.000 1.153 43 I CA 0.065 61.374 61.300 0.014 0.000 1.426 43 I CB 0.598 38.363 38.000 -0.392 0.000 1.381 43 I HN 0.619 nan 8.210 nan 0.000 0.571 44 D N 8.708 129.348 120.400 0.401 0.000 2.347 44 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 44 D C -1.754 174.622 176.300 0.126 0.000 1.149 44 D CA -2.214 51.888 54.000 0.171 0.000 0.850 44 D CB 1.712 42.545 40.800 0.055 0.000 1.061 44 D HN 0.163 nan 8.370 nan 0.000 0.487 45 P HA -0.137 nan 4.420 nan 0.000 0.217 45 P C 1.079 178.397 177.300 0.029 0.000 1.151 45 P CA 1.093 64.208 63.100 0.026 0.000 0.849 45 P CB 0.354 32.061 31.700 0.013 0.000 0.787 46 S N -1.428 114.292 115.700 0.033 0.000 2.436 46 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 46 S C 0.892 175.512 174.600 0.033 0.000 1.014 46 S CA 0.452 58.667 58.200 0.024 0.000 0.950 46 S CB -0.429 62.779 63.200 0.015 0.000 0.784 46 S HN -0.054 nan 8.310 nan 0.000 0.504 47 V N 3.976 123.926 119.914 0.060 0.000 2.372 47 V HA 0.156 4.276 4.120 -0.000 0.000 0.261 47 V C -1.633 174.545 176.094 0.139 0.000 1.055 47 V CA -1.451 60.897 62.300 0.079 0.000 0.930 47 V CB 0.752 32.572 31.823 -0.005 0.000 1.031 47 V HN 0.155 nan 8.190 nan 0.000 0.479 48 P HA -0.056 nan 4.420 nan 0.000 0.212 48 P C 0.410 177.744 177.300 0.056 0.000 1.180 48 P CA 1.075 64.203 63.100 0.047 0.000 0.906 48 P CB 0.215 31.932 31.700 0.028 0.000 0.782 49 N N -1.431 117.320 118.700 0.086 0.000 2.447 49 N HA 0.308 5.048 4.740 -0.000 0.000 0.271 49 N C 1.110 176.725 175.510 0.175 0.000 1.226 49 N CA 0.539 53.641 53.050 0.087 0.000 0.980 49 N CB -0.256 38.271 38.487 0.066 0.000 1.206 49 N HN 0.179 nan 8.380 nan 0.000 0.558 50 G N 0.038 108.910 108.800 0.120 0.000 2.179 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.257 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.257 50 G C 0.017 174.976 174.900 0.099 0.000 1.010 50 G CA 0.316 45.518 45.100 0.170 0.000 0.736 50 G HN 0.546 nan 8.290 nan 0.000 0.513 51 R N -0.934 119.467 120.500 -0.164 0.000 2.546 51 R HA 0.706 5.046 4.340 -0.000 0.000 0.266 51 R C 0.710 176.878 176.300 -0.221 0.000 1.086 51 R CA -0.211 55.563 56.100 -0.544 0.000 1.160 51 R CB 0.478 30.377 30.300 -0.669 0.000 1.138 51 R HN 0.374 nan 8.270 nan 0.000 0.567 52 F N -2.359 117.545 119.950 -0.077 0.000 2.611 52 F HA 0.364 4.891 4.527 -0.000 0.000 0.374 52 F C 0.425 176.277 175.800 0.086 0.000 1.110 52 F CA -1.360 56.692 58.000 0.087 0.000 1.090 52 F CB 0.146 39.254 39.000 0.181 0.000 1.388 52 F HN 0.276 nan 8.300 nan 0.000 0.501 53 H N 2.207 121.495 119.070 0.363 0.000 2.899 53 H HA 0.187 4.743 4.556 -0.000 0.000 0.303 53 H C -1.927 173.392 175.328 -0.015 0.000 1.042 53 H CA -1.830 54.233 56.048 0.024 0.000 1.479 53 H CB 1.383 31.042 29.762 -0.172 0.000 1.493 53 H HN 0.261 nan 8.280 nan 0.000 0.534 54 P HA -0.264 nan 4.420 nan 0.000 0.219 54 P C 1.566 178.919 177.300 0.089 0.000 1.153 54 P CA 1.810 64.855 63.100 -0.092 0.000 0.865 54 P CB 0.014 31.583 31.700 -0.218 0.000 0.788 55 R N -1.224 119.364 120.500 0.148 0.000 2.211 55 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 55 R C 1.120 177.397 176.300 -0.039 0.000 1.144 55 R CA 1.236 57.311 56.100 -0.042 0.000 0.992 55 R CB -0.537 29.576 30.300 -0.311 0.000 0.869 55 R HN 0.149 nan 8.270 nan 0.000 0.462 56 F N 0.644 120.766 119.950 0.287 0.000 2.732 56 F HA 0.191 4.718 4.527 0.000 0.000 0.303 56 F C 0.152 176.050 175.800 0.164 0.000 1.110 56 F CA -0.872 57.225 58.000 0.161 0.000 1.355 56 F CB -0.334 38.699 39.000 0.055 0.000 1.081 56 F HN -0.189 nan 8.300 nan 0.000 0.565 57 D N 0.065 120.724 120.400 0.432 0.000 2.455 57 D HA 0.362 5.002 4.640 -0.000 0.000 0.241 57 D C 1.433 177.840 176.300 0.178 0.000 1.138 57 D CA 1.491 55.698 54.000 0.346 0.000 0.877 57 D CB 0.850 41.792 40.800 0.236 0.000 1.187 57 D HN 0.384 nan 8.370 nan 0.000 0.451 58 G N 1.951 110.824 108.800 0.123 0.000 2.213 58 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.236 58 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.236 58 G C 0.419 175.337 174.900 0.030 0.000 0.991 58 G CA -0.290 44.841 45.100 0.051 0.000 0.629 58 G HN 0.482 nan 8.290 nan 0.000 0.517 59 Q N 0.696 120.511 119.800 0.026 0.000 2.394 59 Q HA 0.506 4.846 4.340 -0.000 0.000 0.248 59 Q C -0.278 175.717 176.000 -0.008 0.000 0.992 59 Q CA 0.724 56.516 55.803 -0.018 0.000 0.888 59 Q CB 1.022 29.704 28.738 -0.093 0.000 1.257 59 Q HN 0.248 nan 8.270 nan 0.000 0.462 60 T N 1.706 116.261 114.554 0.001 0.000 3.064 60 T HA 0.455 4.805 4.350 -0.000 0.000 0.367 60 T C 0.145 174.798 174.700 -0.078 0.000 1.202 60 T CA -0.550 61.568 62.100 0.030 0.000 1.133 60 T CB 0.888 69.837 68.868 0.135 0.000 1.074 60 T HN 0.638 nan 8.240 nan 0.000 0.519 61 G N 1.294 110.007 108.800 -0.145 0.000 2.531 61 G HA2 0.598 4.558 3.960 -0.000 0.000 0.281 61 G HA3 0.598 4.558 3.960 -0.000 0.000 0.281 61 G C -0.660 174.146 174.900 -0.157 0.000 1.382 61 G CA -0.517 44.486 45.100 -0.161 0.000 1.045 61 G HN 0.475 nan 8.290 nan 0.000 0.533 62 T N 0.376 114.846 114.554 -0.140 0.000 2.864 62 T HA 0.379 4.729 4.350 -0.000 0.000 0.299 62 T C -0.017 174.619 174.700 -0.106 0.000 1.011 62 T CA -0.258 61.772 62.100 -0.117 0.000 0.975 62 T CB 1.386 70.206 68.868 -0.080 0.000 0.962 62 T HN 0.355 nan 8.240 nan 0.000 0.448 63 V N 4.219 124.060 119.914 -0.121 0.000 2.617 63 V HA 0.099 4.219 4.120 -0.000 0.000 0.304 63 V C 0.625 176.717 176.094 -0.005 0.000 1.040 63 V CA 0.450 62.707 62.300 -0.071 0.000 1.149 63 V CB 0.216 31.988 31.823 -0.085 0.000 0.914 63 V HN 0.801 nan 8.190 nan 0.000 0.487 64 E N 3.911 124.126 120.200 0.025 0.000 3.626 64 E HA 0.456 4.806 4.350 -0.000 0.000 0.245 64 E C 0.350 176.980 176.600 0.049 0.000 1.236 64 E CA 0.441 56.857 56.400 0.026 0.000 1.072 64 E CB 1.185 30.884 29.700 -0.001 0.000 1.309 64 E HN 1.060 nan 8.360 nan 0.000 0.400 65 G N 2.154 111.006 108.800 0.087 0.000 2.712 65 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.683 65 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.683 65 G C -0.631 174.327 174.900 0.096 0.000 1.320 65 G CA -0.422 44.725 45.100 0.079 0.000 0.847 65 G HN 0.314 nan 8.290 nan 0.000 0.553 66 K N -1.225 119.192 120.400 0.029 0.000 2.512 66 K HA 0.779 5.099 4.320 -0.000 0.000 0.263 66 K C -0.688 175.884 176.600 -0.048 0.000 0.966 66 K CA -1.051 55.214 56.287 -0.037 0.000 0.851 66 K CB 2.230 34.586 32.500 -0.240 0.000 1.395 66 K HN 0.667 nan 8.250 nan 0.000 0.440 67 Q N 1.150 120.920 119.800 -0.049 0.000 2.381 67 Q HA 0.396 4.736 4.340 -0.000 0.000 0.263 67 Q C 0.101 176.073 176.000 -0.046 0.000 1.030 67 Q CA 0.373 56.158 55.803 -0.030 0.000 0.772 67 Q CB 1.153 29.890 28.738 -0.002 0.000 1.232 67 Q HN 0.949 nan 8.270 nan 0.000 0.476 68 G N 3.639 112.410 108.800 -0.048 0.000 2.550 68 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.277 68 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.277 68 G C 0.178 175.024 174.900 -0.090 0.000 1.190 68 G CA 0.229 45.300 45.100 -0.048 0.000 0.971 68 G HN 0.730 nan 8.290 nan 0.000 0.559 69 D N 1.520 121.873 120.400 -0.078 0.000 2.323 69 D HA 0.373 5.013 4.640 -0.000 0.000 0.209 69 D C 1.628 177.821 176.300 -0.179 0.000 0.973 69 D CA 1.127 55.057 54.000 -0.117 0.000 0.874 69 D CB -0.177 40.594 40.800 -0.048 0.000 0.930 69 D HN 0.832 nan 8.370 nan 0.000 0.521 70 A N 0.061 122.820 122.820 -0.102 0.000 2.313 70 A HA 0.393 4.713 4.320 -0.000 0.000 0.261 70 A C -0.636 176.867 177.584 -0.135 0.000 1.090 70 A CA -0.211 51.806 52.037 -0.033 0.000 0.807 70 A CB 0.277 19.311 19.000 0.056 0.000 1.055 70 A HN -0.012 nan 8.150 nan 0.000 0.492 71 Y N 0.020 120.361 120.300 0.068 0.000 2.457 71 Y HA 0.401 4.951 4.550 -0.000 0.000 0.333 71 Y C 0.529 176.436 175.900 0.012 0.000 1.119 71 Y CA -0.308 57.816 58.100 0.040 0.000 1.143 71 Y CB 1.727 40.201 38.460 0.022 0.000 1.230 71 Y HN 0.482 nan 8.280 nan 0.000 0.469 72 K N 2.604 123.103 120.400 0.165 0.000 2.347 72 K HA 0.448 4.767 4.320 -0.000 0.000 0.262 72 K C -1.319 175.300 176.600 0.032 0.000 1.052 72 K CA -0.443 55.886 56.287 0.070 0.000 0.946 72 K CB 1.110 33.635 32.500 0.040 0.000 1.220 72 K HN 0.322 nan 8.250 nan 0.000 0.450 73 V N 2.569 122.468 119.914 -0.025 0.000 2.481 73 V HA 0.164 4.284 4.120 -0.000 0.000 0.286 73 V C 0.137 176.155 176.094 -0.126 0.000 1.042 73 V CA -0.754 61.486 62.300 -0.100 0.000 0.928 73 V CB 1.531 33.249 31.823 -0.175 0.000 0.986 73 V HN 0.622 nan 8.190 nan 0.000 0.462 74 D N 4.048 124.374 120.400 -0.122 0.000 2.177 74 D HA 0.672 5.312 4.640 -0.000 0.000 0.247 74 D C -0.193 176.011 176.300 -0.160 0.000 1.063 74 D CA 0.088 54.012 54.000 -0.127 0.000 0.867 74 D CB 2.170 42.917 40.800 -0.088 0.000 1.168 74 D HN 0.583 nan 8.370 nan 0.000 0.445 75 I N -2.504 117.953 120.570 -0.188 0.000 3.354 75 I HA 0.602 4.772 4.170 -0.000 0.000 0.316 75 I C -1.190 174.832 176.117 -0.159 0.000 1.182 75 I CA -1.083 60.099 61.300 -0.196 0.000 0.942 75 I CB 2.206 40.027 38.000 -0.299 0.000 1.299 75 I HN -0.047 nan 8.210 nan 0.000 0.473 76 V N 2.516 122.355 119.914 -0.125 0.000 2.385 76 V HA 0.288 4.408 4.120 -0.000 0.000 0.277 76 V C -0.373 175.686 176.094 -0.058 0.000 1.012 76 V CA -0.301 61.950 62.300 -0.081 0.000 0.832 76 V CB 0.716 32.507 31.823 -0.053 0.000 1.028 76 V HN 0.790 nan 8.190 nan 0.000 0.436 77 D N 2.715 123.085 120.400 -0.051 0.000 0.000 77 D HA 0.569 5.209 4.640 -0.000 0.000 0.000 77 D C 0.465 176.785 176.300 0.033 0.000 0.000 77 D CA 1.256 55.275 54.000 0.030 0.000 0.000 77 D CB 1.858 42.720 40.800 0.103 0.000 0.000 77 D HN 0.706 nan 8.370 nan 0.000 0.000 78 G N -2.434 nan 108.800 nan 0.000 0.000 78 G HA2 0.457 4.417 3.960 -0.000 0.000 0.000 78 G HA3 0.457 4.417 3.960 -0.000 0.000 0.000 78 G C -0.228 174.675 174.900 0.005 0.000 0.000 78 G CA -0.028 45.082 45.100 0.017 0.000 0.000 78 G HN 0.514 nan 8.290 nan 0.000 0.000 79 G N -1.042 107.760 108.800 0.003 0.000 3.441 79 G HA2 0.391 4.351 3.960 -0.000 0.000 0.263 79 G HA3 0.391 4.351 3.960 -0.000 0.000 0.263 79 G C 0.325 175.220 174.900 -0.009 0.000 1.014 79 G CA 0.115 45.213 45.100 -0.004 0.000 0.833 79 G HN 0.565 nan 8.290 nan 0.000 0.514 80 K N 1.640 122.036 120.400 -0.007 0.000 2.213 80 K HA 0.359 4.679 4.320 -0.000 0.000 0.270 80 K C -0.272 176.309 176.600 -0.031 0.000 1.002 80 K CA -0.426 55.854 56.287 -0.012 0.000 0.868 80 K CB 0.934 33.434 32.500 -0.000 0.000 1.093 80 K HN 0.139 nan 8.250 nan 0.000 0.454 81 E N 3.628 123.805 120.200 -0.038 0.000 2.338 81 E HA 0.142 4.492 4.350 -0.000 0.000 0.272 81 E C -0.807 175.751 176.600 -0.070 0.000 1.029 81 E CA -0.015 56.349 56.400 -0.059 0.000 0.872 81 E CB 1.155 30.826 29.700 -0.048 0.000 1.015 81 E HN 0.378 nan 8.360 nan 0.000 0.417 82 K N 1.333 121.663 120.400 -0.115 0.000 2.508 82 K HA 0.388 4.708 4.320 -0.000 0.000 0.260 82 K C -1.024 175.485 176.600 -0.152 0.000 0.949 82 K CA -0.772 55.437 56.287 -0.130 0.000 0.834 82 K CB 2.342 34.729 32.500 -0.189 0.000 1.365 82 K HN 0.271 nan 8.250 nan 0.000 0.437 83 T N 2.090 116.578 114.554 -0.109 0.000 2.771 83 T HA 0.483 4.833 4.350 -0.000 0.000 0.281 83 T C -0.249 174.395 174.700 -0.093 0.000 0.982 83 T CA -0.515 61.529 62.100 -0.093 0.000 0.978 83 T CB 0.353 69.193 68.868 -0.045 0.000 0.930 83 T HN 0.302 nan 8.240 nan 0.000 0.447 84 I N 4.204 124.705 120.570 -0.115 0.000 2.378 84 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 84 I C -0.339 175.785 176.117 0.013 0.000 0.992 84 I CA -1.014 60.241 61.300 -0.074 0.000 1.154 84 I CB 1.540 39.420 38.000 -0.199 0.000 1.315 84 I HN 0.346 nan 8.210 nan 0.000 0.448 85 I N 7.399 128.016 120.570 0.079 0.000 2.301 85 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 85 I C -0.071 176.148 176.117 0.171 0.000 1.046 85 I CA -0.093 61.270 61.300 0.106 0.000 1.282 85 I CB 0.925 38.981 38.000 0.094 0.000 1.409 85 I HN 0.216 nan 8.210 nan 0.000 0.484 86 V N 6.786 126.816 119.914 0.193 0.000 2.971 86 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 86 V C -0.045 176.234 176.094 0.308 0.000 1.130 86 V CA -0.382 62.090 62.300 0.287 0.000 0.964 86 V CB 2.672 34.685 31.823 0.316 0.000 1.029 86 V HN 0.875 nan 8.190 nan 0.000 0.427 87 T N 3.147 117.914 114.554 0.355 0.000 2.918 87 T HA 0.648 4.998 4.350 -0.000 0.000 0.283 87 T C 1.366 176.268 174.700 0.338 0.000 1.001 87 T CA 0.135 62.435 62.100 0.333 0.000 1.041 87 T CB 1.623 70.642 68.868 0.252 0.000 1.028 87 T HN 1.448 nan 8.240 nan 0.000 0.511 88 A N 1.838 124.893 122.820 0.391 0.000 1.927 88 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 88 A C 2.673 180.378 177.584 0.201 0.000 1.185 88 A CA 2.513 54.784 52.037 0.390 0.000 0.639 88 A CB -1.683 17.575 19.000 0.430 0.000 0.820 88 A HN 1.413 nan 8.150 nan 0.000 0.451 89 A N -1.015 121.832 122.820 0.045 0.000 1.940 89 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 89 A C 1.739 179.186 177.584 -0.229 0.000 1.190 89 A CA 1.818 53.749 52.037 -0.177 0.000 0.647 89 A CB -0.941 17.807 19.000 -0.420 0.000 0.821 89 A HN 0.746 nan 8.150 nan 0.000 0.457 90 H N -1.557 117.611 119.070 0.164 0.000 2.537 90 H HA 0.486 5.042 4.556 -0.000 0.000 0.295 90 H C -0.240 175.215 175.328 0.212 0.000 1.054 90 H CA 0.028 56.196 56.048 0.200 0.000 1.156 90 H CB -0.289 29.620 29.762 0.246 0.000 1.468 90 H HN 0.337 nan 8.280 nan 0.000 0.551 91 L N 0.868 122.200 121.223 0.181 0.000 2.309 91 L HA 0.596 4.936 4.340 -0.000 0.000 0.261 91 L C -0.060 176.866 176.870 0.094 0.000 1.021 91 L CA -1.085 53.767 54.840 0.020 0.000 0.823 91 L CB 2.108 43.975 42.059 -0.320 0.000 1.366 91 L HN -0.065 nan 8.230 nan 0.000 0.423 92 R N 1.086 121.603 120.500 0.029 0.000 2.566 92 R HA 0.423 4.762 4.340 -0.000 0.000 0.271 92 R C -1.176 175.168 176.300 0.073 0.000 1.071 92 R CA -0.937 55.259 56.100 0.160 0.000 0.915 92 R CB 2.269 32.688 30.300 0.198 0.000 1.228 92 R HN 0.600 nan 8.270 nan 0.000 0.449 93 R N 1.401 122.023 120.500 0.203 0.000 2.590 93 R HA 0.031 4.371 4.340 -0.000 0.000 0.274 93 R C 0.344 176.577 176.300 -0.112 0.000 1.061 93 R CA 0.028 56.179 56.100 0.085 0.000 1.081 93 R CB 0.757 31.134 30.300 0.128 0.000 0.984 93 R HN 0.488 nan 8.270 nan 0.000 0.448 94 Q N 2.680 122.304 119.800 -0.293 0.000 2.288 94 Q HA 0.061 4.401 4.340 -0.000 0.000 0.254 94 Q C -0.778 175.171 176.000 -0.086 0.000 0.932 94 Q CA -0.074 55.492 55.803 -0.395 0.000 0.902 94 Q CB 0.766 29.227 28.738 -0.461 0.000 1.203 94 Q HN 0.545 nan 8.270 nan 0.000 0.415 95 E N 0.000 120.217 120.200 0.028 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.424 56.400 0.040 0.000 0.976 95 E CB 0.000 29.707 29.700 0.012 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440