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 1q81_1_R 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 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 S N -1.238 114.460 115.700 -0.003 0.000 2.527 2 S HA 0.306 4.776 4.470 -0.000 0.000 0.222 2 S C 0.645 175.243 174.600 -0.003 0.000 0.985 2 S CA 0.811 59.009 58.200 -0.003 0.000 0.921 2 S CB -0.297 62.900 63.200 -0.004 0.000 0.772 2 S HN 0.736 nan 8.310 nan 0.000 0.529 3 S N 0.230 115.928 115.700 -0.003 0.000 2.570 3 S HA 0.583 5.053 4.470 -0.000 0.000 0.270 3 S C -0.903 173.697 174.600 -0.000 0.000 1.149 3 S CA -0.935 57.264 58.200 -0.002 0.000 0.837 3 S CB 1.261 64.458 63.200 -0.005 0.000 1.124 3 S HN 0.097 nan 8.310 nan 0.000 0.465 4 N N 0.110 118.812 118.700 0.003 0.000 2.480 4 N HA 0.363 5.103 4.740 -0.000 0.000 0.281 4 N C 0.289 175.808 175.510 0.016 0.000 1.381 4 N CA -0.004 53.051 53.050 0.009 0.000 0.903 4 N CB 0.399 38.892 38.487 0.009 0.000 1.274 4 N HN 0.911 nan 8.380 nan 0.000 0.505 5 G N 0.218 109.022 108.800 0.006 0.000 2.599 5 G HA2 0.187 4.147 3.960 -0.000 0.000 0.264 5 G HA3 0.187 4.147 3.960 -0.000 0.000 0.264 5 G C -1.364 173.537 174.900 0.001 0.000 1.200 5 G CA -0.924 44.177 45.100 0.002 0.000 0.896 5 G HN 0.105 nan 8.290 nan 0.000 0.536 6 P HA -0.038 nan 4.420 nan 0.000 0.217 6 P C 1.487 178.659 177.300 -0.213 0.000 1.150 6 P CA 0.839 63.861 63.100 -0.130 0.000 0.832 6 P CB 0.122 31.697 31.700 -0.208 0.000 0.787 7 L N -0.998 120.140 121.223 -0.141 0.000 2.645 7 L HA 0.111 4.451 4.340 -0.000 0.000 0.234 7 L C 1.083 177.909 176.870 -0.073 0.000 1.165 7 L CA -0.143 54.623 54.840 -0.124 0.000 0.944 7 L CB -0.803 41.195 42.059 -0.103 0.000 1.149 7 L HN 0.048 nan 8.230 nan 0.000 0.446 8 E N 2.006 122.177 120.200 -0.049 0.000 2.415 8 E HA 0.017 4.367 4.350 -0.000 0.000 0.263 8 E C 0.927 177.513 176.600 -0.024 0.000 0.995 8 E CA 0.807 57.192 56.400 -0.026 0.000 0.915 8 E CB 0.904 30.599 29.700 -0.008 0.000 0.951 8 E HN 0.395 nan 8.360 nan 0.000 0.449 9 G N 3.981 112.768 108.800 -0.021 0.000 2.305 9 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 9 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 9 G C 0.585 175.471 174.900 -0.023 0.000 1.036 9 G CA 0.947 46.036 45.100 -0.018 0.000 0.887 9 G HN 0.666 nan 8.290 nan 0.000 0.505 10 T N -3.263 111.270 114.554 -0.035 0.000 3.132 10 T HA 0.344 4.694 4.350 -0.000 0.000 0.274 10 T C 1.710 176.388 174.700 -0.037 0.000 1.011 10 T CA 0.604 62.678 62.100 -0.043 0.000 0.899 10 T CB 0.424 69.249 68.868 -0.073 0.000 1.089 10 T HN 0.358 nan 8.240 nan 0.000 0.543 11 R N 1.530 122.013 120.500 -0.029 0.000 2.096 11 R HA -0.100 4.240 4.340 -0.000 0.000 0.240 11 R C 2.319 178.608 176.300 -0.020 0.000 1.139 11 R CA 2.216 58.302 56.100 -0.024 0.000 0.952 11 R CB -1.086 29.203 30.300 -0.018 0.000 0.854 11 R HN 0.528 nan 8.270 nan 0.000 0.436 12 G N 1.533 110.323 108.800 -0.016 0.000 2.434 12 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.214 12 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.214 12 G C 1.373 176.267 174.900 -0.010 0.000 1.202 12 G CA 1.046 46.140 45.100 -0.010 0.000 0.788 12 G HN 0.522 nan 8.290 nan 0.000 0.539 13 K N 0.189 120.582 120.400 -0.012 0.000 2.283 13 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 13 K C 1.475 178.062 176.600 -0.022 0.000 1.048 13 K CA 0.848 57.129 56.287 -0.010 0.000 0.948 13 K CB -0.233 32.264 32.500 -0.004 0.000 0.742 13 K HN 0.348 nan 8.250 nan 0.000 0.458 14 L N 0.973 122.175 121.223 -0.036 0.000 2.928 14 L HA 0.307 4.647 4.340 -0.000 0.000 0.246 14 L C -0.092 176.760 176.870 -0.030 0.000 1.239 14 L CA -0.455 54.357 54.840 -0.046 0.000 1.035 14 L CB 0.168 42.183 42.059 -0.074 0.000 1.360 14 L HN 0.129 nan 8.230 nan 0.000 0.529 15 K N 0.763 121.152 120.400 -0.018 0.000 2.371 15 K HA 0.376 4.696 4.320 -0.000 0.000 0.251 15 K C -0.804 175.793 176.600 -0.005 0.000 0.934 15 K CA -0.599 55.681 56.287 -0.012 0.000 0.798 15 K CB 2.178 34.671 32.500 -0.012 0.000 1.204 15 K HN 0.017 nan 8.250 nan 0.000 0.427 16 N N 1.818 120.516 118.700 -0.003 0.000 2.508 16 N HA 0.157 4.897 4.740 -0.000 0.000 0.285 16 N C -1.125 174.385 175.510 0.000 0.000 1.144 16 N CA -0.650 52.400 53.050 0.001 0.000 0.978 16 N CB 1.012 39.500 38.487 0.002 0.000 1.180 16 N HN 0.251 nan 8.380 nan 0.000 0.484 17 K N 2.107 122.508 120.400 0.002 0.000 2.350 17 K HA 0.127 4.447 4.320 -0.000 0.000 0.279 17 K C -1.697 174.903 176.600 0.001 0.000 1.027 17 K CA -1.516 54.772 56.287 0.001 0.000 0.969 17 K CB 0.723 33.225 32.500 0.002 0.000 0.954 17 K HN 0.290 nan 8.250 nan 0.000 0.474 18 P HA -0.264 nan 4.420 nan 0.000 0.220 18 P C 0.536 177.836 177.300 0.001 0.000 1.155 18 P CA 1.608 64.708 63.100 -0.000 0.000 0.880 18 P CB 0.207 31.907 31.700 -0.000 0.000 0.790 19 R N -0.959 119.542 120.500 0.001 0.000 2.148 19 R HA -0.056 4.284 4.340 -0.000 0.000 0.223 19 R C 0.901 177.202 176.300 0.002 0.000 1.088 19 R CA 1.014 57.114 56.100 0.002 0.000 0.985 19 R CB -0.375 29.926 30.300 0.002 0.000 0.880 19 R HN 0.254 nan 8.270 nan 0.000 0.451 20 D N 0.502 120.904 120.400 0.003 0.000 2.325 20 D HA -0.043 4.597 4.640 -0.000 0.000 0.234 20 D C 0.426 176.728 176.300 0.003 0.000 1.122 20 D CA 0.155 54.157 54.000 0.004 0.000 0.850 20 D CB 0.105 40.908 40.800 0.006 0.000 0.921 20 D HN 0.070 nan 8.370 nan 0.000 0.513 21 R N 1.050 121.552 120.500 0.002 0.000 2.679 21 R HA 0.349 4.689 4.340 -0.000 0.000 0.269 21 R C 0.481 176.782 176.300 0.001 0.000 1.076 21 R CA 0.600 56.701 56.100 0.001 0.000 1.160 21 R CB 0.460 30.760 30.300 0.000 0.000 1.054 21 R HN 0.185 nan 8.270 nan 0.000 0.507 22 G N 1.218 110.018 108.800 0.001 0.000 2.733 22 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 22 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 22 G C -0.632 174.268 174.900 0.001 0.000 1.373 22 G CA -0.289 44.812 45.100 0.001 0.000 0.838 22 G HN 0.717 nan 8.290 nan 0.000 0.588 23 T N 1.828 116.382 114.554 0.000 0.000 2.781 23 T HA 0.284 4.634 4.350 -0.000 0.000 0.270 23 T C 1.211 175.910 174.700 -0.002 0.000 1.022 23 T CA 1.108 63.207 62.100 -0.001 0.000 1.144 23 T CB 0.154 69.022 68.868 -0.000 0.000 1.039 23 T HN 1.009 nan 8.240 nan 0.000 0.494 24 S N 4.051 119.747 115.700 -0.006 0.000 2.652 24 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 24 S C -1.970 172.626 174.600 -0.007 0.000 1.243 24 S CA -1.184 57.011 58.200 -0.008 0.000 0.999 24 S CB 0.511 63.701 63.200 -0.017 0.000 0.973 24 S HN 0.512 nan 8.310 nan 0.000 0.544 25 P HA 0.220 nan 4.420 nan 0.000 0.268 25 P C -2.033 175.264 177.300 -0.005 0.000 1.205 25 P CA -0.985 62.113 63.100 -0.004 0.000 0.771 25 P CB 0.069 31.768 31.700 -0.001 0.000 0.858 26 P HA -0.124 nan 4.420 nan 0.000 0.220 26 P C 1.535 178.834 177.300 -0.001 0.000 1.152 26 P CA 0.746 63.845 63.100 -0.001 0.000 0.812 26 P CB 0.096 31.796 31.700 0.001 0.000 0.792 27 Q N 1.021 120.819 119.800 -0.003 0.000 2.242 27 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 27 Q C 2.052 178.046 176.000 -0.009 0.000 0.992 27 Q CA 1.923 57.721 55.803 -0.008 0.000 0.889 27 Q CB -0.362 28.370 28.738 -0.010 0.000 0.913 27 Q HN 0.276 nan 8.270 nan 0.000 0.422 28 R N -1.629 118.871 120.500 0.000 0.000 2.300 28 R HA 0.276 4.616 4.340 -0.000 0.000 0.199 28 R C 1.466 177.785 176.300 0.030 0.000 0.920 28 R CA 0.716 56.824 56.100 0.014 0.000 1.046 28 R CB 0.084 30.398 30.300 0.023 0.000 0.984 28 R HN 0.167 nan 8.270 nan 0.000 0.493 29 A N 0.972 123.802 122.820 0.018 0.000 2.238 29 A HA 0.191 4.511 4.320 -0.000 0.000 0.210 29 A C 1.613 179.235 177.584 0.063 0.000 1.179 29 A CA 0.178 52.233 52.037 0.030 0.000 0.827 29 A CB 0.407 19.410 19.000 0.005 0.000 0.856 29 A HN 0.148 nan 8.150 nan 0.000 0.488 30 V N -0.421 119.519 119.914 0.042 0.000 3.645 30 V HA 0.060 4.180 4.120 -0.000 0.000 0.275 30 V C 0.683 176.791 176.094 0.023 0.000 1.356 30 V CA 0.161 62.488 62.300 0.044 0.000 1.051 30 V CB -0.242 31.591 31.823 0.018 0.000 0.828 30 V HN 0.518 nan 8.190 nan 0.000 0.441 31 E N 2.223 122.405 120.200 -0.030 0.000 2.653 31 E HA -0.113 4.237 4.350 -0.000 0.000 0.264 31 E C -0.013 176.437 176.600 -0.251 0.000 0.949 31 E CA 0.706 56.985 56.400 -0.202 0.000 0.953 31 E CB 0.246 29.759 29.700 -0.311 0.000 0.925 31 E HN 0.331 nan 8.360 nan 0.000 0.475 32 E N 3.369 123.370 120.200 -0.333 0.000 2.166 32 E HA 0.298 4.648 4.350 -0.000 0.000 0.275 32 E C -0.786 175.587 176.600 -0.380 0.000 0.941 32 E CA -0.472 55.854 56.400 -0.122 0.000 0.784 32 E CB 0.746 30.442 29.700 -0.008 0.000 1.115 32 E HN 0.334 nan 8.360 nan 0.000 0.399 33 F N 0.994 121.034 119.950 0.150 0.000 2.522 33 F HA 0.326 4.853 4.527 -0.000 0.000 0.324 33 F C 0.683 176.597 175.800 0.190 0.000 1.077 33 F CA -0.874 57.135 58.000 0.015 0.000 0.944 33 F CB 1.538 40.347 39.000 -0.320 0.000 1.175 33 F HN 0.104 nan 8.300 nan 0.000 0.468 34 D N 0.903 121.463 120.400 0.267 0.000 2.198 34 D HA 0.176 4.816 4.640 -0.000 0.000 0.247 34 D C -1.044 175.348 176.300 0.154 0.000 1.010 34 D CA -0.515 53.595 54.000 0.184 0.000 0.880 34 D CB 1.490 42.351 40.800 0.101 0.000 1.209 34 D HN 0.403 nan 8.370 nan 0.000 0.451 35 D N 0.297 120.771 120.400 0.123 0.000 2.533 35 D HA 0.285 4.925 4.640 -0.000 0.000 0.236 35 D C 1.505 177.835 176.300 0.051 0.000 1.137 35 D CA 0.918 54.966 54.000 0.081 0.000 0.867 35 D CB 0.616 41.449 40.800 0.055 0.000 1.170 35 D HN 0.719 nan 8.370 nan 0.000 0.474 36 G N 2.159 110.976 108.800 0.029 0.000 2.339 36 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.209 36 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.209 36 G C 0.137 175.038 174.900 0.001 0.000 1.015 36 G CA -0.460 44.646 45.100 0.011 0.000 0.635 36 G HN 0.517 nan 8.290 nan 0.000 0.499 37 E N 1.910 122.120 120.200 0.017 0.000 2.344 37 E HA 0.321 4.671 4.350 -0.000 0.000 0.270 37 E C -0.019 176.541 176.600 -0.067 0.000 1.021 37 E CA -0.130 56.273 56.400 0.003 0.000 0.887 37 E CB 0.622 30.369 29.700 0.079 0.000 0.997 37 E HN 0.049 nan 8.360 nan 0.000 0.429 38 K N 2.341 122.687 120.400 -0.089 0.000 2.322 38 K HA 0.199 4.519 4.320 -0.000 0.000 0.283 38 K C -0.238 176.210 176.600 -0.254 0.000 1.042 38 K CA -0.198 55.994 56.287 -0.159 0.000 0.958 38 K CB 0.906 33.319 32.500 -0.145 0.000 0.984 38 K HN 0.362 nan 8.250 nan 0.000 0.473 39 V N -0.040 119.677 119.914 -0.329 0.000 2.876 39 V HA 0.453 4.573 4.120 -0.000 0.000 0.312 39 V C -0.643 175.239 176.094 -0.354 0.000 1.085 39 V CA -1.152 60.900 62.300 -0.413 0.000 0.945 39 V CB 1.602 33.090 31.823 -0.558 0.000 1.017 39 V HN 0.755 nan 8.190 nan 0.000 0.428 40 H N 2.966 121.968 119.070 -0.113 0.000 2.489 40 H HA 0.688 5.244 4.556 -0.000 0.000 0.322 40 H C -0.949 174.346 175.328 -0.056 0.000 1.091 40 H CA -0.573 55.435 56.048 -0.065 0.000 1.291 40 H CB 1.675 31.430 29.762 -0.012 0.000 1.436 40 H HN 0.510 nan 8.280 nan 0.000 0.480 41 L N 3.766 125.023 121.223 0.056 0.000 2.265 41 L HA 0.329 4.669 4.340 -0.000 0.000 0.288 41 L C -0.153 176.895 176.870 0.297 0.000 1.058 41 L CA -0.178 54.685 54.840 0.038 0.000 0.809 41 L CB 0.643 42.449 42.059 -0.422 0.000 1.179 41 L HN 0.519 nan 8.230 nan 0.000 0.429 42 K N 4.102 124.779 120.400 0.462 0.000 2.651 42 K HA 0.457 4.777 4.320 -0.000 0.000 0.259 42 K C -1.121 175.676 176.600 0.329 0.000 1.017 42 K CA -0.269 56.242 56.287 0.373 0.000 0.897 42 K CB 0.704 33.327 32.500 0.204 0.000 1.262 42 K HN 0.430 nan 8.250 nan 0.000 0.460 43 I N 2.653 123.293 120.570 0.118 0.000 2.710 43 I HA 0.029 4.199 4.170 -0.000 0.000 0.286 43 I C 0.334 176.559 176.117 0.180 0.000 1.181 43 I CA 0.173 61.469 61.300 -0.007 0.000 1.430 43 I CB 0.535 38.273 38.000 -0.437 0.000 1.367 43 I HN 0.616 nan 8.210 nan 0.000 0.577 44 D N 8.666 129.286 120.400 0.367 0.000 2.347 44 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 44 D C -1.734 174.630 176.300 0.108 0.000 1.149 44 D CA -2.112 51.969 54.000 0.135 0.000 0.850 44 D CB 1.775 42.572 40.800 -0.006 0.000 1.061 44 D HN 0.182 nan 8.370 nan 0.000 0.487 45 P HA -0.087 nan 4.420 nan 0.000 0.219 45 P C 1.066 178.378 177.300 0.021 0.000 1.146 45 P CA 0.836 63.946 63.100 0.017 0.000 0.808 45 P CB 0.424 32.126 31.700 0.004 0.000 0.779 46 S N -1.254 114.460 115.700 0.023 0.000 2.414 46 S HA -0.002 4.468 4.470 -0.000 0.000 0.227 46 S C 0.926 175.539 174.600 0.022 0.000 1.022 46 S CA 0.504 58.712 58.200 0.014 0.000 0.958 46 S CB -0.386 62.817 63.200 0.005 0.000 0.797 46 S HN -0.058 nan 8.310 nan 0.000 0.493 47 V N 4.067 124.006 119.914 0.041 0.000 2.338 47 V HA 0.159 4.279 4.120 -0.000 0.000 0.255 47 V C -1.679 174.496 176.094 0.135 0.000 1.082 47 V CA -1.378 60.956 62.300 0.056 0.000 0.951 47 V CB 0.442 32.229 31.823 -0.059 0.000 1.102 47 V HN 0.170 nan 8.190 nan 0.000 0.489 48 P HA -0.119 nan 4.420 nan 0.000 0.214 48 P C 0.612 177.951 177.300 0.066 0.000 1.163 48 P CA 1.265 64.394 63.100 0.049 0.000 0.889 48 P CB 0.149 31.866 31.700 0.027 0.000 0.790 49 N N -1.276 117.484 118.700 0.101 0.000 2.327 49 N HA 0.172 4.912 4.740 -0.000 0.000 0.257 49 N C 1.298 176.928 175.510 0.201 0.000 1.281 49 N CA 0.799 53.915 53.050 0.110 0.000 0.942 49 N CB -0.693 37.848 38.487 0.090 0.000 1.199 49 N HN 0.132 nan 8.380 nan 0.000 0.532 50 G N -0.182 108.708 108.800 0.148 0.000 2.269 50 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.277 50 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.277 50 G C 0.431 175.395 174.900 0.106 0.000 1.008 50 G CA 0.627 45.843 45.100 0.194 0.000 0.774 50 G HN 0.525 nan 8.290 nan 0.000 0.511 51 R N -1.137 119.292 120.500 -0.119 0.000 2.668 51 R HA 0.667 5.006 4.340 -0.000 0.000 0.268 51 R C 0.579 176.811 176.300 -0.113 0.000 1.232 51 R CA 0.589 56.425 56.100 -0.440 0.000 1.166 51 R CB 0.201 30.218 30.300 -0.470 0.000 1.179 51 R HN 0.581 nan 8.270 nan 0.000 0.606 52 F N -3.328 116.565 119.950 -0.096 0.000 2.715 52 F HA 0.306 4.833 4.527 -0.000 0.000 0.318 52 F C -0.335 175.513 175.800 0.081 0.000 1.141 52 F CA -1.390 56.650 58.000 0.067 0.000 0.950 52 F CB 0.461 39.543 39.000 0.135 0.000 1.374 52 F HN 0.269 nan 8.300 nan 0.000 0.477 53 H N 2.723 122.044 119.070 0.418 0.000 2.975 53 H HA 0.183 4.739 4.556 -0.000 0.000 0.303 53 H C -1.912 173.451 175.328 0.058 0.000 1.023 53 H CA -1.265 54.841 56.048 0.097 0.000 1.473 53 H CB 1.521 31.233 29.762 -0.083 0.000 1.498 53 H HN 0.332 nan 8.280 nan 0.000 0.549 54 P HA -0.230 nan 4.420 nan 0.000 0.219 54 P C 1.339 178.699 177.300 0.101 0.000 1.153 54 P CA 1.760 64.820 63.100 -0.066 0.000 0.865 54 P CB 0.113 31.695 31.700 -0.196 0.000 0.788 55 R N -2.195 118.383 120.500 0.131 0.000 2.200 55 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 55 R C 1.425 177.648 176.300 -0.129 0.000 1.127 55 R CA 1.035 57.065 56.100 -0.117 0.000 0.989 55 R CB -0.589 29.454 30.300 -0.428 0.000 0.869 55 R HN 0.280 nan 8.270 nan 0.000 0.459 56 F N 0.327 120.438 119.950 0.269 0.000 2.776 56 F HA 0.123 4.650 4.527 -0.000 0.000 0.300 56 F C 0.507 176.391 175.800 0.141 0.000 1.116 56 F CA -0.955 57.111 58.000 0.111 0.000 1.375 56 F CB -0.363 38.597 39.000 -0.066 0.000 1.109 56 F HN -0.216 nan 8.300 nan 0.000 0.585 57 D N 0.181 120.878 120.400 0.495 0.000 2.533 57 D HA 0.321 4.961 4.640 -0.000 0.000 0.236 57 D C 1.351 177.778 176.300 0.210 0.000 1.137 57 D CA 1.775 56.020 54.000 0.408 0.000 0.867 57 D CB 0.543 41.498 40.800 0.259 0.000 1.170 57 D HN 0.433 nan 8.370 nan 0.000 0.474 58 G N 2.369 111.266 108.800 0.161 0.000 2.213 58 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.226 58 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.226 58 G C 0.369 175.313 174.900 0.072 0.000 0.992 58 G CA -0.302 44.852 45.100 0.091 0.000 0.632 58 G HN 0.506 nan 8.290 nan 0.000 0.511 59 Q N 0.785 120.623 119.800 0.062 0.000 2.354 59 Q HA 0.532 4.872 4.340 -0.000 0.000 0.244 59 Q C -0.337 175.675 176.000 0.021 0.000 0.969 59 Q CA 0.626 56.440 55.803 0.018 0.000 0.885 59 Q CB 1.101 29.809 28.738 -0.050 0.000 1.241 59 Q HN 0.254 nan 8.270 nan 0.000 0.461 60 T N 1.333 115.897 114.554 0.016 0.000 2.912 60 T HA 0.520 4.869 4.350 -0.000 0.000 0.326 60 T C -0.006 174.643 174.700 -0.085 0.000 1.080 60 T CA -0.627 61.480 62.100 0.011 0.000 1.000 60 T CB 1.042 69.975 68.868 0.109 0.000 1.008 60 T HN 0.626 nan 8.240 nan 0.000 0.473 61 G N 1.374 110.085 108.800 -0.148 0.000 2.521 61 G HA2 0.617 4.577 3.960 -0.000 0.000 0.323 61 G HA3 0.617 4.577 3.960 -0.000 0.000 0.323 61 G C -0.681 174.122 174.900 -0.162 0.000 1.211 61 G CA -0.600 44.403 45.100 -0.162 0.000 0.979 61 G HN 0.490 nan 8.290 nan 0.000 0.490 62 T N 0.590 115.065 114.554 -0.132 0.000 2.770 62 T HA 0.362 4.712 4.350 -0.000 0.000 0.283 62 T C 0.186 174.832 174.700 -0.090 0.000 0.988 62 T CA -0.223 61.815 62.100 -0.104 0.000 0.957 62 T CB 1.420 70.245 68.868 -0.071 0.000 0.930 62 T HN 0.303 nan 8.240 nan 0.000 0.443 63 V N 4.840 124.703 119.914 -0.084 0.000 2.485 63 V HA 0.117 4.237 4.120 -0.000 0.000 0.287 63 V C 0.488 176.598 176.094 0.027 0.000 1.022 63 V CA 0.339 62.626 62.300 -0.022 0.000 1.067 63 V CB 0.208 32.041 31.823 0.017 0.000 0.967 63 V HN 0.790 nan 8.190 nan 0.000 0.479 64 E N 4.475 124.696 120.200 0.035 0.000 2.914 64 E HA 0.486 4.836 4.350 -0.000 0.000 0.246 64 E C 0.399 177.019 176.600 0.034 0.000 1.146 64 E CA 0.291 56.706 56.400 0.026 0.000 0.803 64 E CB 1.408 31.106 29.700 -0.003 0.000 1.409 64 E HN 0.993 nan 8.360 nan 0.000 0.392 65 G N 2.728 111.559 108.800 0.052 0.000 2.796 65 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.571 65 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.571 65 G C -0.513 174.392 174.900 0.008 0.000 1.370 65 G CA -0.218 44.896 45.100 0.022 0.000 0.856 65 G HN 0.435 nan 8.290 nan 0.000 0.538 66 K N -1.410 118.955 120.400 -0.058 0.000 2.495 66 K HA 0.802 5.122 4.320 -0.000 0.000 0.268 66 K C -0.678 175.874 176.600 -0.080 0.000 1.008 66 K CA -1.046 55.169 56.287 -0.120 0.000 0.882 66 K CB 2.063 34.344 32.500 -0.364 0.000 1.443 66 K HN 0.731 nan 8.250 nan 0.000 0.447 67 Q N 0.680 120.440 119.800 -0.065 0.000 2.490 67 Q HA 0.422 4.762 4.340 -0.000 0.000 0.255 67 Q C -0.218 175.763 176.000 -0.031 0.000 0.997 67 Q CA 0.309 56.092 55.803 -0.034 0.000 0.709 67 Q CB 1.119 29.853 28.738 -0.007 0.000 1.255 67 Q HN 1.001 nan 8.270 nan 0.000 0.486 68 G N 2.915 111.691 108.800 -0.040 0.000 2.488 68 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.237 68 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.237 68 G C 0.088 174.954 174.900 -0.056 0.000 1.209 68 G CA 0.096 45.178 45.100 -0.029 0.000 0.929 68 G HN 0.625 nan 8.290 nan 0.000 0.578 69 D N 1.453 121.834 120.400 -0.032 0.000 2.289 69 D HA 0.339 4.979 4.640 -0.000 0.000 0.207 69 D C 1.752 178.013 176.300 -0.064 0.000 0.966 69 D CA 1.145 55.117 54.000 -0.046 0.000 0.868 69 D CB -0.269 40.539 40.800 0.013 0.000 0.943 69 D HN 0.894 nan 8.370 nan 0.000 0.514 70 A N 0.435 123.254 122.820 -0.003 0.000 2.483 70 A HA 0.174 4.494 4.320 -0.000 0.000 0.238 70 A C -0.521 177.063 177.584 0.000 0.000 1.070 70 A CA 0.081 52.160 52.037 0.071 0.000 0.770 70 A CB -0.023 19.032 19.000 0.090 0.000 1.008 70 A HN 0.000 nan 8.150 nan 0.000 0.497 71 Y N 0.653 120.990 120.300 0.061 0.000 2.376 71 Y HA 0.395 4.945 4.550 -0.000 0.000 0.325 71 Y C 0.715 176.615 175.900 0.001 0.000 1.199 71 Y CA 0.038 58.157 58.100 0.032 0.000 1.206 71 Y CB 1.465 39.934 38.460 0.015 0.000 1.229 71 Y HN 0.524 nan 8.280 nan 0.000 0.480 72 K N 2.195 122.681 120.400 0.144 0.000 2.339 72 K HA 0.549 4.869 4.320 -0.000 0.000 0.264 72 K C -1.524 175.092 176.600 0.027 0.000 0.986 72 K CA -0.596 55.723 56.287 0.053 0.000 0.866 72 K CB 1.563 34.076 32.500 0.021 0.000 1.103 72 K HN 0.306 nan 8.250 nan 0.000 0.441 73 V N 3.035 122.925 119.914 -0.040 0.000 2.448 73 V HA 0.169 4.289 4.120 -0.000 0.000 0.295 73 V C -0.426 175.586 176.094 -0.136 0.000 1.025 73 V CA -0.990 61.248 62.300 -0.104 0.000 0.859 73 V CB 1.707 33.423 31.823 -0.178 0.000 0.988 73 V HN 0.660 nan 8.190 nan 0.000 0.431 74 D N 5.079 125.408 120.400 -0.119 0.000 2.249 74 D HA 0.573 5.213 4.640 -0.000 0.000 0.246 74 D C -0.060 176.147 176.300 -0.155 0.000 1.114 74 D CA 0.172 54.096 54.000 -0.128 0.000 0.854 74 D CB 1.983 42.731 40.800 -0.087 0.000 1.132 74 D HN 0.615 nan 8.370 nan 0.000 0.461 75 I N -2.000 118.452 120.570 -0.197 0.000 3.206 75 I HA 0.641 4.811 4.170 -0.000 0.000 0.313 75 I C -1.036 174.984 176.117 -0.161 0.000 1.103 75 I CA -1.098 60.083 61.300 -0.197 0.000 0.985 75 I CB 2.183 40.009 38.000 -0.291 0.000 1.240 75 I HN -0.068 nan 8.210 nan 0.000 0.464 76 V N 2.494 122.339 119.914 -0.115 0.000 2.325 76 V HA 0.260 4.380 4.120 -0.000 0.000 0.280 76 V C -0.884 175.187 176.094 -0.039 0.000 1.016 76 V CA -0.220 62.037 62.300 -0.072 0.000 0.818 76 V CB 0.919 32.715 31.823 -0.045 0.000 1.019 76 V HN 0.750 nan 8.190 nan 0.000 0.434 77 D N 4.155 124.540 120.400 -0.026 0.000 2.339 77 D HA 0.459 5.099 4.640 -0.000 0.000 0.256 77 D C 1.131 177.456 176.300 0.041 0.000 1.214 77 D CA 1.735 55.770 54.000 0.058 0.000 0.877 77 D CB 1.314 42.199 40.800 0.140 0.000 1.111 77 D HN 0.734 nan 8.370 nan 0.000 0.478 78 G N 4.013 112.837 108.800 0.041 0.000 2.686 78 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.329 78 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.329 78 G C 0.903 175.810 174.900 0.012 0.000 1.187 78 G CA 0.567 45.682 45.100 0.025 0.000 0.965 78 G HN 0.988 nan 8.290 nan 0.000 0.549 79 G N 0.291 109.095 108.800 0.007 0.000 3.377 79 G HA2 0.490 4.450 3.960 -0.000 0.000 0.257 79 G HA3 0.490 4.450 3.960 -0.000 0.000 0.257 79 G C 0.434 175.331 174.900 -0.005 0.000 1.038 79 G CA 1.081 46.181 45.100 -0.000 0.000 0.809 79 G HN 0.684 nan 8.290 nan 0.000 0.526 80 K N 1.003 121.402 120.400 -0.002 0.000 2.118 80 K HA 0.388 4.708 4.320 -0.000 0.000 0.267 80 K C -0.687 175.898 176.600 -0.027 0.000 0.991 80 K CA -0.461 55.820 56.287 -0.009 0.000 0.916 80 K CB 1.249 33.750 32.500 0.002 0.000 1.041 80 K HN 0.061 nan 8.250 nan 0.000 0.455 81 E N 2.644 122.823 120.200 -0.035 0.000 2.249 81 E HA 0.192 4.542 4.350 -0.000 0.000 0.280 81 E C -1.208 175.348 176.600 -0.075 0.000 1.016 81 E CA -0.303 56.063 56.400 -0.056 0.000 0.830 81 E CB 1.026 30.700 29.700 -0.044 0.000 1.081 81 E HN 0.347 nan 8.360 nan 0.000 0.395 82 K N 1.716 122.043 120.400 -0.122 0.000 2.532 82 K HA 0.380 4.700 4.320 -0.000 0.000 0.265 82 K C -1.399 175.091 176.600 -0.183 0.000 0.948 82 K CA -0.840 55.353 56.287 -0.157 0.000 0.842 82 K CB 2.314 34.673 32.500 -0.236 0.000 1.392 82 K HN 0.312 nan 8.250 nan 0.000 0.436 83 T N 2.154 116.620 114.554 -0.147 0.000 2.772 83 T HA 0.461 4.811 4.350 -0.000 0.000 0.288 83 T C -0.097 174.523 174.700 -0.133 0.000 0.994 83 T CA -0.534 61.491 62.100 -0.125 0.000 0.951 83 T CB 0.260 69.087 68.868 -0.068 0.000 0.933 83 T HN 0.318 nan 8.240 nan 0.000 0.447 84 I N 4.146 124.618 120.570 -0.165 0.000 2.330 84 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 84 I C -0.056 176.043 176.117 -0.030 0.000 1.001 84 I CA -0.965 60.254 61.300 -0.134 0.000 1.193 84 I CB 1.259 39.084 38.000 -0.292 0.000 1.345 84 I HN 0.399 nan 8.210 nan 0.000 0.461 85 I N 7.714 128.309 120.570 0.042 0.000 2.389 85 I HA 0.157 4.327 4.170 -0.000 0.000 0.295 85 I C 0.014 176.219 176.117 0.148 0.000 1.117 85 I CA 0.264 61.615 61.300 0.085 0.000 1.317 85 I CB 0.460 38.509 38.000 0.081 0.000 1.431 85 I HN 0.240 nan 8.210 nan 0.000 0.521 86 V N 6.926 126.941 119.914 0.168 0.000 2.841 86 V HA 0.593 4.713 4.120 -0.000 0.000 0.310 86 V C 0.186 176.450 176.094 0.284 0.000 1.090 86 V CA -0.366 62.086 62.300 0.253 0.000 0.930 86 V CB 2.523 34.505 31.823 0.265 0.000 1.014 86 V HN 0.840 nan 8.190 nan 0.000 0.425 87 T N 3.598 118.353 114.554 0.335 0.000 2.899 87 T HA 0.622 4.972 4.350 -0.000 0.000 0.284 87 T C 1.393 176.266 174.700 0.289 0.000 1.004 87 T CA 0.151 62.452 62.100 0.335 0.000 1.043 87 T CB 1.555 70.589 68.868 0.277 0.000 1.013 87 T HN 1.465 nan 8.240 nan 0.000 0.518 88 A N 1.880 124.885 122.820 0.309 0.000 1.903 88 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 88 A C 2.697 180.369 177.584 0.147 0.000 1.191 88 A CA 2.390 54.589 52.037 0.270 0.000 0.638 88 A CB -1.690 17.516 19.000 0.344 0.000 0.823 88 A HN 1.443 nan 8.150 nan 0.000 0.451 89 A N -1.312 121.528 122.820 0.032 0.000 2.009 89 A HA -0.253 4.067 4.320 -0.000 0.000 0.222 89 A C 1.701 179.124 177.584 -0.268 0.000 1.175 89 A CA 1.833 53.770 52.037 -0.167 0.000 0.651 89 A CB -0.857 17.945 19.000 -0.330 0.000 0.815 89 A HN 0.734 nan 8.150 nan 0.000 0.459 90 H N -1.821 117.327 119.070 0.129 0.000 2.487 90 H HA 0.504 5.060 4.556 -0.000 0.000 0.290 90 H C -0.271 175.152 175.328 0.159 0.000 1.081 90 H CA -0.013 56.131 56.048 0.161 0.000 1.116 90 H CB -0.119 29.778 29.762 0.224 0.000 1.560 90 H HN 0.335 nan 8.280 nan 0.000 0.548 91 L N 0.774 122.077 121.223 0.135 0.000 2.309 91 L HA 0.597 4.937 4.340 -0.000 0.000 0.261 91 L C -0.193 176.718 176.870 0.069 0.000 1.021 91 L CA -1.087 53.745 54.840 -0.013 0.000 0.823 91 L CB 2.171 44.004 42.059 -0.377 0.000 1.366 91 L HN -0.085 nan 8.230 nan 0.000 0.423 92 R N 0.926 121.440 120.500 0.023 0.000 2.643 92 R HA 0.427 4.767 4.340 -0.000 0.000 0.269 92 R C -1.219 175.136 176.300 0.093 0.000 1.037 92 R CA -0.945 55.251 56.100 0.161 0.000 0.894 92 R CB 2.146 32.566 30.300 0.200 0.000 1.238 92 R HN 0.572 nan 8.270 nan 0.000 0.459 93 R N 1.520 122.142 120.500 0.204 0.000 2.442 93 R HA 0.053 4.393 4.340 -0.000 0.000 0.291 93 R C 0.324 176.603 176.300 -0.035 0.000 1.069 93 R CA -0.052 56.114 56.100 0.109 0.000 1.022 93 R CB 0.824 31.206 30.300 0.136 0.000 0.976 93 R HN 0.487 nan 8.270 nan 0.000 0.443 94 Q N 2.838 122.508 119.800 -0.218 0.000 2.327 94 Q HA 0.048 4.388 4.340 -0.000 0.000 0.254 94 Q C -0.712 175.280 176.000 -0.012 0.000 0.952 94 Q CA -0.049 55.601 55.803 -0.255 0.000 0.884 94 Q CB 0.754 29.256 28.738 -0.393 0.000 1.224 94 Q HN 0.539 nan 8.270 nan 0.000 0.422 95 E N 0.000 120.254 120.200 0.089 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.439 56.400 0.066 0.000 0.976 95 E CB 0.000 29.720 29.700 0.033 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440