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 1k73_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 -0.918 114.779 115.700 -0.004 0.000 2.496 2 S HA 0.289 4.759 4.470 -0.000 0.000 0.224 2 S C 0.714 175.312 174.600 -0.003 0.000 0.996 2 S CA 0.895 59.093 58.200 -0.003 0.000 0.927 2 S CB -0.227 62.970 63.200 -0.004 0.000 0.774 2 S HN 0.707 nan 8.310 nan 0.000 0.524 3 S N 0.262 115.960 115.700 -0.003 0.000 2.671 3 S HA 0.626 5.096 4.470 -0.000 0.000 0.277 3 S C -0.718 173.881 174.600 -0.001 0.000 1.165 3 S CA -0.901 57.297 58.200 -0.003 0.000 0.822 3 S CB 1.263 64.460 63.200 -0.006 0.000 1.150 3 S HN 0.125 nan 8.310 nan 0.000 0.479 4 N N -0.373 118.328 118.700 0.002 0.000 2.451 4 N HA 0.341 5.080 4.740 -0.000 0.000 0.271 4 N C 0.169 175.688 175.510 0.015 0.000 1.410 4 N CA 0.008 53.063 53.050 0.009 0.000 0.884 4 N CB 0.550 39.043 38.487 0.011 0.000 1.332 4 N HN 0.907 nan 8.380 nan 0.000 0.498 5 G N 0.287 109.089 108.800 0.002 0.000 2.599 5 G HA2 0.207 4.167 3.960 -0.000 0.000 0.264 5 G HA3 0.207 4.167 3.960 -0.000 0.000 0.264 5 G C -1.354 173.534 174.900 -0.019 0.000 1.200 5 G CA -0.923 44.173 45.100 -0.006 0.000 0.896 5 G HN 0.080 nan 8.290 nan 0.000 0.536 6 P HA -0.047 nan 4.420 nan 0.000 0.218 6 P C 1.447 178.602 177.300 -0.241 0.000 1.148 6 P CA 0.838 63.811 63.100 -0.212 0.000 0.822 6 P CB 0.145 31.665 31.700 -0.300 0.000 0.784 7 L N -1.075 120.060 121.223 -0.148 0.000 2.629 7 L HA 0.118 4.458 4.340 -0.000 0.000 0.230 7 L C 1.098 177.923 176.870 -0.074 0.000 1.151 7 L CA -0.172 54.595 54.840 -0.121 0.000 0.924 7 L CB -0.618 41.381 42.059 -0.100 0.000 1.137 7 L HN 0.040 nan 8.230 nan 0.000 0.457 8 E N 1.960 122.127 120.200 -0.054 0.000 2.417 8 E HA 0.020 4.370 4.350 -0.000 0.000 0.261 8 E C 0.908 177.492 176.600 -0.027 0.000 1.000 8 E CA 0.844 57.226 56.400 -0.030 0.000 0.919 8 E CB 0.803 30.495 29.700 -0.014 0.000 0.955 8 E HN 0.395 nan 8.360 nan 0.000 0.455 9 G N 3.944 112.730 108.800 -0.024 0.000 2.198 9 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 9 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 9 G C 0.614 175.499 174.900 -0.025 0.000 1.025 9 G CA 0.896 45.984 45.100 -0.020 0.000 0.769 9 G HN 0.691 nan 8.290 nan 0.000 0.507 10 T N -3.074 111.458 114.554 -0.036 0.000 3.129 10 T HA 0.335 4.685 4.350 -0.000 0.000 0.267 10 T C 1.753 176.432 174.700 -0.036 0.000 1.018 10 T CA 0.691 62.766 62.100 -0.043 0.000 0.903 10 T CB 0.363 69.189 68.868 -0.071 0.000 1.067 10 T HN 0.376 nan 8.240 nan 0.000 0.549 11 R N 1.397 121.881 120.500 -0.028 0.000 2.113 11 R HA -0.114 4.226 4.340 -0.000 0.000 0.244 11 R C 2.296 178.584 176.300 -0.019 0.000 1.142 11 R CA 2.294 58.380 56.100 -0.023 0.000 0.953 11 R CB -1.109 29.180 30.300 -0.017 0.000 0.860 11 R HN 0.537 nan 8.270 nan 0.000 0.438 12 G N 1.434 110.225 108.800 -0.015 0.000 2.454 12 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.214 12 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.214 12 G C 1.319 176.213 174.900 -0.009 0.000 1.217 12 G CA 0.957 46.051 45.100 -0.009 0.000 0.799 12 G HN 0.519 nan 8.290 nan 0.000 0.538 13 K N 0.256 120.651 120.400 -0.009 0.000 2.281 13 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 13 K C 1.526 178.115 176.600 -0.018 0.000 1.046 13 K CA 1.061 57.345 56.287 -0.005 0.000 0.938 13 K CB -0.287 32.213 32.500 0.001 0.000 0.737 13 K HN 0.362 nan 8.250 nan 0.000 0.458 14 L N 0.713 121.917 121.223 -0.031 0.000 2.872 14 L HA 0.277 4.617 4.340 -0.000 0.000 0.245 14 L C 0.022 176.875 176.870 -0.027 0.000 1.211 14 L CA -0.442 54.373 54.840 -0.043 0.000 1.013 14 L CB 0.242 42.260 42.059 -0.069 0.000 1.326 14 L HN 0.136 nan 8.230 nan 0.000 0.525 15 K N 0.809 121.199 120.400 -0.015 0.000 2.316 15 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 15 K C -0.673 175.926 176.600 -0.002 0.000 0.934 15 K CA -0.570 55.711 56.287 -0.010 0.000 0.802 15 K CB 1.980 34.474 32.500 -0.010 0.000 1.171 15 K HN 0.019 nan 8.250 nan 0.000 0.426 16 N N 1.961 120.661 118.700 0.000 0.000 2.515 16 N HA 0.132 4.872 4.740 -0.000 0.000 0.279 16 N C -1.022 174.489 175.510 0.003 0.000 1.164 16 N CA -0.605 52.448 53.050 0.004 0.000 0.982 16 N CB 0.949 39.440 38.487 0.006 0.000 1.170 16 N HN 0.263 nan 8.380 nan 0.000 0.474 17 K N 1.888 122.291 120.400 0.005 0.000 2.326 17 K HA 0.131 4.451 4.320 -0.000 0.000 0.275 17 K C -1.698 174.904 176.600 0.003 0.000 1.018 17 K CA -1.539 54.750 56.287 0.003 0.000 0.962 17 K CB 0.709 33.211 32.500 0.004 0.000 0.953 17 K HN 0.272 nan 8.250 nan 0.000 0.475 18 P HA -0.255 nan 4.420 nan 0.000 0.219 18 P C 0.354 177.655 177.300 0.002 0.000 1.153 18 P CA 1.602 64.702 63.100 0.001 0.000 0.865 18 P CB 0.218 31.918 31.700 0.001 0.000 0.788 19 R N -1.184 119.318 120.500 0.003 0.000 2.240 19 R HA -0.004 4.336 4.340 -0.000 0.000 0.203 19 R C 0.917 177.220 176.300 0.004 0.000 1.011 19 R CA 0.805 56.907 56.100 0.003 0.000 1.007 19 R CB -0.172 30.130 30.300 0.003 0.000 0.911 19 R HN 0.283 nan 8.270 nan 0.000 0.468 20 D N 0.397 120.800 120.400 0.005 0.000 2.340 20 D HA -0.030 4.610 4.640 -0.000 0.000 0.217 20 D C 0.393 176.697 176.300 0.007 0.000 1.081 20 D CA 0.013 54.017 54.000 0.007 0.000 0.842 20 D CB 0.280 41.086 40.800 0.009 0.000 0.934 20 D HN 0.036 nan 8.370 nan 0.000 0.511 21 R N 1.308 121.811 120.500 0.005 0.000 2.734 21 R HA 0.286 4.626 4.340 -0.000 0.000 0.266 21 R C 0.486 176.788 176.300 0.004 0.000 1.044 21 R CA 0.927 57.030 56.100 0.004 0.000 1.128 21 R CB 0.321 30.623 30.300 0.002 0.000 1.010 21 R HN 0.202 nan 8.270 nan 0.000 0.461 22 G N 1.437 110.239 108.800 0.004 0.000 2.690 22 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 22 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 22 G C -0.685 174.218 174.900 0.004 0.000 1.277 22 G CA -0.396 44.706 45.100 0.003 0.000 0.799 22 G HN 0.675 nan 8.290 nan 0.000 0.613 23 T N 1.926 116.482 114.554 0.003 0.000 2.830 23 T HA 0.324 4.673 4.350 -0.000 0.000 0.282 23 T C 1.187 175.888 174.700 0.002 0.000 1.024 23 T CA 1.100 63.202 62.100 0.003 0.000 1.144 23 T CB 0.190 69.059 68.868 0.002 0.000 1.035 23 T HN 0.997 nan 8.240 nan 0.000 0.507 24 S N 4.305 120.004 115.700 -0.001 0.000 2.652 24 S HA 0.388 4.858 4.470 -0.000 0.000 0.270 24 S C -2.039 172.559 174.600 -0.003 0.000 1.243 24 S CA -1.213 56.986 58.200 -0.002 0.000 0.999 24 S CB 0.454 63.649 63.200 -0.008 0.000 0.973 24 S HN 0.507 nan 8.310 nan 0.000 0.544 25 P HA 0.220 nan 4.420 nan 0.000 0.271 25 P C -2.008 175.290 177.300 -0.002 0.000 1.220 25 P CA -1.061 62.039 63.100 -0.000 0.000 0.768 25 P CB 0.009 31.711 31.700 0.003 0.000 0.848 26 P HA -0.164 nan 4.420 nan 0.000 0.221 26 P C 1.561 178.861 177.300 -0.000 0.000 1.150 26 P CA 0.814 63.913 63.100 -0.001 0.000 0.800 26 P CB 0.127 31.827 31.700 -0.000 0.000 0.787 27 Q N 1.272 121.071 119.800 -0.001 0.000 2.082 27 Q HA -0.249 4.091 4.340 -0.000 0.000 0.211 27 Q C 2.232 178.230 176.000 -0.003 0.000 1.002 27 Q CA 2.311 58.111 55.803 -0.005 0.000 0.868 27 Q CB -0.544 28.192 28.738 -0.005 0.000 0.931 27 Q HN 0.285 nan 8.270 nan 0.000 0.414 28 R N -0.965 119.540 120.500 0.008 0.000 2.276 28 R HA 0.145 4.485 4.340 -0.000 0.000 0.203 28 R C 1.638 177.963 176.300 0.042 0.000 1.017 28 R CA 0.936 57.053 56.100 0.027 0.000 1.010 28 R CB -0.191 30.134 30.300 0.040 0.000 0.900 28 R HN 0.215 nan 8.270 nan 0.000 0.469 29 A N 1.011 123.844 122.820 0.022 0.000 2.178 29 A HA 0.159 4.479 4.320 -0.000 0.000 0.211 29 A C 1.629 179.248 177.584 0.058 0.000 1.157 29 A CA 0.269 52.324 52.037 0.030 0.000 0.780 29 A CB 0.405 19.406 19.000 0.001 0.000 0.828 29 A HN 0.168 nan 8.150 nan 0.000 0.476 30 V N -0.181 119.755 119.914 0.037 0.000 3.528 30 V HA 0.072 4.192 4.120 -0.000 0.000 0.294 30 V C 0.579 176.680 176.094 0.010 0.000 1.404 30 V CA 0.087 62.406 62.300 0.033 0.000 1.065 30 V CB -0.196 31.633 31.823 0.009 0.000 0.904 30 V HN 0.532 nan 8.190 nan 0.000 0.435 31 E N 2.147 122.332 120.200 -0.026 0.000 2.467 31 E HA -0.040 4.310 4.350 -0.000 0.000 0.264 31 E C -0.014 176.431 176.600 -0.259 0.000 1.020 31 E CA 0.679 56.959 56.400 -0.200 0.000 0.945 31 E CB 0.345 29.871 29.700 -0.290 0.000 0.942 31 E HN 0.353 nan 8.360 nan 0.000 0.449 32 E N 3.102 123.075 120.200 -0.378 0.000 2.171 32 E HA 0.315 4.665 4.350 -0.000 0.000 0.271 32 E C -0.825 175.510 176.600 -0.443 0.000 0.916 32 E CA -0.529 55.770 56.400 -0.169 0.000 0.774 32 E CB 0.934 30.615 29.700 -0.032 0.000 1.128 32 E HN 0.355 nan 8.360 nan 0.000 0.403 33 F N 0.740 120.739 119.950 0.080 0.000 2.538 33 F HA 0.336 4.862 4.527 -0.000 0.000 0.325 33 F C 0.657 176.494 175.800 0.061 0.000 1.066 33 F CA -0.886 57.061 58.000 -0.089 0.000 0.946 33 F CB 1.521 40.263 39.000 -0.431 0.000 1.199 33 F HN 0.124 nan 8.300 nan 0.000 0.473 34 D N 0.417 120.940 120.400 0.204 0.000 2.228 34 D HA 0.187 4.826 4.640 -0.000 0.000 0.247 34 D C -1.037 175.333 176.300 0.115 0.000 0.995 34 D CA -0.451 53.635 54.000 0.144 0.000 0.903 34 D CB 1.341 42.191 40.800 0.082 0.000 1.205 34 D HN 0.373 nan 8.370 nan 0.000 0.459 35 D N -0.012 120.447 120.400 0.098 0.000 2.493 35 D HA 0.327 4.967 4.640 -0.000 0.000 0.240 35 D C 1.497 177.816 176.300 0.031 0.000 1.142 35 D CA 0.759 54.797 54.000 0.064 0.000 0.872 35 D CB 0.825 41.657 40.800 0.053 0.000 1.173 35 D HN 0.681 nan 8.370 nan 0.000 0.467 36 G N 2.246 111.050 108.800 0.007 0.000 2.259 36 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 36 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 36 G C 0.266 175.152 174.900 -0.025 0.000 1.001 36 G CA -0.358 44.736 45.100 -0.010 0.000 0.627 36 G HN 0.519 nan 8.290 nan 0.000 0.501 37 E N 1.245 121.434 120.200 -0.018 0.000 2.383 37 E HA 0.354 4.704 4.350 -0.000 0.000 0.264 37 E C -0.026 176.510 176.600 -0.107 0.000 1.050 37 E CA -0.055 56.325 56.400 -0.034 0.000 0.896 37 E CB 0.540 30.258 29.700 0.029 0.000 0.982 37 E HN 0.038 nan 8.360 nan 0.000 0.424 38 K N 2.020 122.345 120.400 -0.126 0.000 2.227 38 K HA 0.269 4.589 4.320 -0.000 0.000 0.280 38 K C -0.432 175.990 176.600 -0.297 0.000 1.041 38 K CA -0.394 55.776 56.287 -0.194 0.000 0.905 38 K CB 1.184 33.580 32.500 -0.173 0.000 1.068 38 K HN 0.364 nan 8.250 nan 0.000 0.470 39 V N -0.037 119.660 119.914 -0.361 0.000 2.735 39 V HA 0.463 4.583 4.120 -0.000 0.000 0.310 39 V C -0.556 175.333 176.094 -0.342 0.000 1.061 39 V CA -1.071 60.966 62.300 -0.438 0.000 0.913 39 V CB 1.472 32.934 31.823 -0.600 0.000 1.005 39 V HN 0.743 nan 8.190 nan 0.000 0.428 40 H N 3.367 122.359 119.070 -0.130 0.000 2.502 40 H HA 0.662 5.218 4.556 -0.000 0.000 0.327 40 H C -0.810 174.483 175.328 -0.058 0.000 1.099 40 H CA -0.457 55.548 56.048 -0.072 0.000 1.323 40 H CB 1.658 31.408 29.762 -0.020 0.000 1.450 40 H HN 0.533 nan 8.280 nan 0.000 0.502 41 L N 3.569 124.835 121.223 0.072 0.000 2.275 41 L HA 0.344 4.684 4.340 -0.000 0.000 0.288 41 L C -0.298 176.743 176.870 0.286 0.000 1.046 41 L CA -0.240 54.634 54.840 0.057 0.000 0.805 41 L CB 0.862 42.701 42.059 -0.365 0.000 1.193 41 L HN 0.527 nan 8.230 nan 0.000 0.426 42 K N 4.102 124.777 120.400 0.458 0.000 2.635 42 K HA 0.434 4.754 4.320 -0.000 0.000 0.266 42 K C -1.151 175.646 176.600 0.328 0.000 1.033 42 K CA -0.261 56.249 56.287 0.371 0.000 0.919 42 K CB 0.631 33.253 32.500 0.204 0.000 1.289 42 K HN 0.422 nan 8.250 nan 0.000 0.463 43 I N 2.610 123.257 120.570 0.129 0.000 2.710 43 I HA 0.011 4.181 4.170 -0.000 0.000 0.286 43 I C 0.342 176.562 176.117 0.171 0.000 1.181 43 I CA 0.328 61.603 61.300 -0.040 0.000 1.430 43 I CB 0.483 38.237 38.000 -0.410 0.000 1.367 43 I HN 0.603 nan 8.210 nan 0.000 0.577 44 D N 8.720 129.350 120.400 0.382 0.000 2.359 44 D HA 0.217 4.857 4.640 -0.000 0.000 0.230 44 D C -1.759 174.613 176.300 0.121 0.000 1.118 44 D CA -2.245 51.857 54.000 0.170 0.000 0.844 44 D CB 1.802 42.641 40.800 0.066 0.000 1.059 44 D HN 0.153 nan 8.370 nan 0.000 0.493 45 P HA -0.121 nan 4.420 nan 0.000 0.217 45 P C 0.998 178.314 177.300 0.027 0.000 1.148 45 P CA 1.028 64.141 63.100 0.022 0.000 0.834 45 P CB 0.366 32.072 31.700 0.010 0.000 0.783 46 S N -1.585 114.134 115.700 0.033 0.000 2.489 46 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 46 S C 0.842 175.461 174.600 0.032 0.000 0.995 46 S CA 0.406 58.620 58.200 0.023 0.000 0.934 46 S CB -0.200 63.008 63.200 0.014 0.000 0.771 46 S HN -0.060 nan 8.310 nan 0.000 0.522 47 V N 3.527 123.479 119.914 0.063 0.000 2.311 47 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 47 V C -1.791 174.388 176.094 0.141 0.000 1.022 47 V CA -1.647 60.698 62.300 0.076 0.000 0.830 47 V CB 1.102 32.920 31.823 -0.008 0.000 1.012 47 V HN 0.100 nan 8.190 nan 0.000 0.452 48 P HA -0.081 nan 4.420 nan 0.000 0.214 48 P C 0.455 177.792 177.300 0.061 0.000 1.163 48 P CA 1.180 64.308 63.100 0.047 0.000 0.883 48 P CB 0.207 31.923 31.700 0.027 0.000 0.788 49 N N -1.351 117.408 118.700 0.098 0.000 2.413 49 N HA 0.248 4.988 4.740 -0.000 0.000 0.266 49 N C 1.295 176.931 175.510 0.209 0.000 1.238 49 N CA 0.650 53.764 53.050 0.106 0.000 0.972 49 N CB -0.295 38.241 38.487 0.082 0.000 1.210 49 N HN 0.139 nan 8.380 nan 0.000 0.547 50 G N -0.175 108.717 108.800 0.154 0.000 2.166 50 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 50 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 50 G C 0.319 175.310 174.900 0.153 0.000 0.986 50 G CA 0.396 45.627 45.100 0.218 0.000 0.683 50 G HN 0.535 nan 8.290 nan 0.000 0.527 51 R N -0.866 119.569 120.500 -0.107 0.000 2.738 51 R HA 0.632 4.972 4.340 -0.000 0.000 0.275 51 R C 0.574 176.792 176.300 -0.137 0.000 1.121 51 R CA 0.518 56.346 56.100 -0.454 0.000 1.207 51 R CB 0.207 30.209 30.300 -0.496 0.000 1.141 51 R HN 0.505 nan 8.270 nan 0.000 0.571 52 F N -2.895 117.013 119.950 -0.070 0.000 2.675 52 F HA 0.319 4.846 4.527 -0.000 0.000 0.324 52 F C -0.091 175.772 175.800 0.105 0.000 1.106 52 F CA -1.453 56.599 58.000 0.087 0.000 0.970 52 F CB 0.373 39.469 39.000 0.161 0.000 1.385 52 F HN 0.286 nan 8.300 nan 0.000 0.489 53 H N 2.563 121.897 119.070 0.439 0.000 3.046 53 H HA 0.171 4.727 4.556 -0.000 0.000 0.303 53 H C -1.941 173.431 175.328 0.073 0.000 1.002 53 H CA -1.498 54.624 56.048 0.123 0.000 1.460 53 H CB 1.412 31.166 29.762 -0.014 0.000 1.493 53 H HN 0.326 nan 8.280 nan 0.000 0.559 54 P HA -0.202 nan 4.420 nan 0.000 0.218 54 P C 1.361 178.717 177.300 0.093 0.000 1.147 54 P CA 1.543 64.630 63.100 -0.022 0.000 0.827 54 P CB 0.093 31.691 31.700 -0.169 0.000 0.778 55 R N -2.037 118.518 120.500 0.091 0.000 2.193 55 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 55 R C 1.176 177.376 176.300 -0.167 0.000 1.110 55 R CA 0.953 56.953 56.100 -0.166 0.000 0.988 55 R CB -0.458 29.545 30.300 -0.494 0.000 0.871 55 R HN 0.261 nan 8.270 nan 0.000 0.458 56 F N 0.313 120.410 119.950 0.244 0.000 2.765 56 F HA 0.134 4.661 4.527 0.000 0.000 0.302 56 F C 0.356 176.225 175.800 0.115 0.000 1.111 56 F CA -0.937 57.114 58.000 0.085 0.000 1.359 56 F CB -0.385 38.558 39.000 -0.095 0.000 1.097 56 F HN -0.230 nan 8.300 nan 0.000 0.577 57 D N 0.099 120.758 120.400 0.432 0.000 2.493 57 D HA 0.362 5.002 4.640 -0.000 0.000 0.240 57 D C 1.319 177.737 176.300 0.197 0.000 1.142 57 D CA 1.666 55.895 54.000 0.381 0.000 0.872 57 D CB 0.715 41.666 40.800 0.253 0.000 1.173 57 D HN 0.399 nan 8.370 nan 0.000 0.467 58 G N 2.527 111.419 108.800 0.154 0.000 2.232 58 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 58 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 58 G C 0.486 175.427 174.900 0.068 0.000 0.996 58 G CA -0.270 44.882 45.100 0.086 0.000 0.626 58 G HN 0.515 nan 8.290 nan 0.000 0.509 59 Q N 0.671 120.505 119.800 0.056 0.000 2.524 59 Q HA 0.489 4.829 4.340 -0.000 0.000 0.246 59 Q C -0.305 175.703 176.000 0.013 0.000 1.063 59 Q CA 0.944 56.755 55.803 0.013 0.000 0.945 59 Q CB 0.699 29.406 28.738 -0.051 0.000 1.292 59 Q HN 0.289 nan 8.270 nan 0.000 0.518 60 T N 1.017 115.568 114.554 -0.005 0.000 3.008 60 T HA 0.524 4.874 4.350 -0.000 0.000 0.328 60 T C -0.145 174.494 174.700 -0.102 0.000 1.020 60 T CA -0.554 61.533 62.100 -0.021 0.000 1.043 60 T CB 1.143 70.046 68.868 0.057 0.000 1.010 60 T HN 0.647 nan 8.240 nan 0.000 0.466 61 G N 1.324 110.028 108.800 -0.160 0.000 2.887 61 G HA2 0.679 4.639 3.960 -0.000 0.000 0.277 61 G HA3 0.679 4.639 3.960 -0.000 0.000 0.277 61 G C -0.825 173.975 174.900 -0.167 0.000 1.346 61 G CA -0.641 44.361 45.100 -0.164 0.000 1.058 61 G HN 0.497 nan 8.290 nan 0.000 0.535 62 T N 0.528 114.997 114.554 -0.141 0.000 2.770 62 T HA 0.404 4.754 4.350 -0.000 0.000 0.283 62 T C 0.066 174.699 174.700 -0.111 0.000 0.988 62 T CA -0.221 61.807 62.100 -0.121 0.000 0.957 62 T CB 1.513 70.330 68.868 -0.085 0.000 0.930 62 T HN 0.310 nan 8.240 nan 0.000 0.443 63 V N 4.476 124.316 119.914 -0.124 0.000 2.599 63 V HA 0.110 4.230 4.120 -0.000 0.000 0.300 63 V C 0.511 176.602 176.094 -0.005 0.000 1.034 63 V CA 0.452 62.707 62.300 -0.075 0.000 1.115 63 V CB 0.318 32.088 31.823 -0.089 0.000 0.934 63 V HN 0.805 nan 8.190 nan 0.000 0.485 64 E N 4.248 124.463 120.200 0.026 0.000 3.352 64 E HA 0.468 4.818 4.350 -0.000 0.000 0.254 64 E C 0.288 176.918 176.600 0.051 0.000 1.229 64 E CA 0.374 56.791 56.400 0.027 0.000 0.949 64 E CB 1.280 30.979 29.700 -0.002 0.000 1.373 64 E HN 1.018 nan 8.360 nan 0.000 0.392 65 G N 2.340 111.192 108.800 0.087 0.000 2.712 65 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.683 65 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.683 65 G C -0.563 174.391 174.900 0.091 0.000 1.320 65 G CA -0.349 44.795 45.100 0.074 0.000 0.847 65 G HN 0.369 nan 8.290 nan 0.000 0.553 66 K N -1.368 119.042 120.400 0.018 0.000 2.495 66 K HA 0.813 5.133 4.320 -0.000 0.000 0.268 66 K C -0.705 175.865 176.600 -0.050 0.000 1.008 66 K CA -1.078 55.178 56.287 -0.051 0.000 0.882 66 K CB 2.078 34.420 32.500 -0.264 0.000 1.443 66 K HN 0.715 nan 8.250 nan 0.000 0.447 67 Q N 0.554 120.320 119.800 -0.058 0.000 2.397 67 Q HA 0.397 4.737 4.340 -0.000 0.000 0.260 67 Q C -0.109 175.865 176.000 -0.044 0.000 1.002 67 Q CA 0.305 56.088 55.803 -0.033 0.000 0.716 67 Q CB 1.268 30.003 28.738 -0.004 0.000 1.258 67 Q HN 0.981 nan 8.270 nan 0.000 0.477 68 G N 3.274 112.045 108.800 -0.049 0.000 2.528 68 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.262 68 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.262 68 G C 0.137 174.985 174.900 -0.086 0.000 1.200 68 G CA 0.242 45.314 45.100 -0.046 0.000 0.951 68 G HN 0.685 nan 8.290 nan 0.000 0.566 69 D N 1.451 121.807 120.400 -0.072 0.000 2.305 69 D HA 0.374 5.014 4.640 -0.000 0.000 0.206 69 D C 1.723 177.927 176.300 -0.161 0.000 0.974 69 D CA 1.091 55.025 54.000 -0.110 0.000 0.871 69 D CB -0.253 40.523 40.800 -0.041 0.000 0.947 69 D HN 0.862 nan 8.370 nan 0.000 0.516 70 A N 0.161 122.938 122.820 -0.072 0.000 2.406 70 A HA 0.287 4.607 4.320 -0.000 0.000 0.243 70 A C -0.517 177.016 177.584 -0.085 0.000 1.082 70 A CA 0.008 52.048 52.037 0.005 0.000 0.786 70 A CB 0.130 19.172 19.000 0.071 0.000 1.029 70 A HN 0.013 nan 8.150 nan 0.000 0.495 71 Y N -0.143 120.202 120.300 0.075 0.000 2.496 71 Y HA 0.426 4.976 4.550 -0.000 0.000 0.331 71 Y C 0.571 176.482 175.900 0.018 0.000 1.140 71 Y CA -0.262 57.868 58.100 0.049 0.000 1.166 71 Y CB 1.735 40.221 38.460 0.042 0.000 1.249 71 Y HN 0.504 nan 8.280 nan 0.000 0.479 72 K N 2.215 122.721 120.400 0.175 0.000 2.334 72 K HA 0.486 4.806 4.320 -0.000 0.000 0.265 72 K C -1.506 175.114 176.600 0.033 0.000 1.039 72 K CA -0.455 55.874 56.287 0.071 0.000 0.920 72 K CB 1.224 33.748 32.500 0.041 0.000 1.160 72 K HN 0.315 nan 8.250 nan 0.000 0.451 73 V N 2.942 122.840 119.914 -0.028 0.000 2.435 73 V HA 0.178 4.298 4.120 -0.000 0.000 0.290 73 V C -0.228 175.787 176.094 -0.132 0.000 1.030 73 V CA -0.926 61.315 62.300 -0.099 0.000 0.881 73 V CB 1.643 33.369 31.823 -0.162 0.000 0.983 73 V HN 0.618 nan 8.190 nan 0.000 0.445 74 D N 4.833 125.160 120.400 -0.123 0.000 2.249 74 D HA 0.615 5.255 4.640 -0.000 0.000 0.246 74 D C -0.047 176.158 176.300 -0.158 0.000 1.114 74 D CA 0.114 54.036 54.000 -0.129 0.000 0.854 74 D CB 1.974 42.720 40.800 -0.090 0.000 1.132 74 D HN 0.594 nan 8.370 nan 0.000 0.461 75 I N -2.209 118.244 120.570 -0.195 0.000 3.322 75 I HA 0.690 4.860 4.170 -0.000 0.000 0.313 75 I C -1.077 174.946 176.117 -0.157 0.000 1.129 75 I CA -1.133 60.050 61.300 -0.194 0.000 0.963 75 I CB 2.128 39.959 38.000 -0.283 0.000 1.273 75 I HN -0.052 nan 8.210 nan 0.000 0.473 76 V N 1.941 121.784 119.914 -0.117 0.000 2.419 76 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 76 V C -1.131 174.935 176.094 -0.048 0.000 1.017 76 V CA -0.224 62.030 62.300 -0.077 0.000 0.844 76 V CB 1.152 32.945 31.823 -0.050 0.000 1.011 76 V HN 0.731 nan 8.190 nan 0.000 0.429 77 D N 4.079 124.459 120.400 -0.034 0.000 2.365 77 D HA 0.490 5.130 4.640 -0.000 0.000 0.237 77 D C 1.057 177.376 176.300 0.032 0.000 1.190 77 D CA 1.714 55.740 54.000 0.043 0.000 0.867 77 D CB 1.225 42.091 40.800 0.110 0.000 1.050 77 D HN 0.790 nan 8.370 nan 0.000 0.491 78 G N 4.039 112.858 108.800 0.031 0.000 2.677 78 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.321 78 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.321 78 G C 0.913 175.817 174.900 0.006 0.000 1.181 78 G CA 0.449 45.560 45.100 0.019 0.000 0.965 78 G HN 0.869 nan 8.290 nan 0.000 0.548 79 G N 0.387 109.189 108.800 0.003 0.000 3.324 79 G HA2 0.491 4.451 3.960 -0.000 0.000 0.251 79 G HA3 0.491 4.451 3.960 -0.000 0.000 0.251 79 G C 0.436 175.330 174.900 -0.009 0.000 1.072 79 G CA 1.117 46.215 45.100 -0.004 0.000 0.787 79 G HN 0.697 nan 8.290 nan 0.000 0.537 80 K N 1.044 121.439 120.400 -0.008 0.000 2.138 80 K HA 0.388 4.708 4.320 -0.000 0.000 0.263 80 K C -0.713 175.868 176.600 -0.033 0.000 0.965 80 K CA -0.532 55.746 56.287 -0.015 0.000 0.868 80 K CB 1.406 33.902 32.500 -0.005 0.000 1.083 80 K HN 0.037 nan 8.250 nan 0.000 0.443 81 E N 2.937 123.113 120.200 -0.040 0.000 2.289 81 E HA 0.145 4.495 4.350 -0.000 0.000 0.278 81 E C -1.079 175.475 176.600 -0.077 0.000 1.032 81 E CA -0.049 56.316 56.400 -0.059 0.000 0.854 81 E CB 0.954 30.626 29.700 -0.047 0.000 1.046 81 E HN 0.337 nan 8.360 nan 0.000 0.409 82 K N 1.647 121.973 120.400 -0.123 0.000 2.512 82 K HA 0.408 4.728 4.320 -0.000 0.000 0.263 82 K C -1.271 175.223 176.600 -0.177 0.000 0.966 82 K CA -0.823 55.372 56.287 -0.153 0.000 0.851 82 K CB 2.361 34.722 32.500 -0.232 0.000 1.395 82 K HN 0.306 nan 8.250 nan 0.000 0.440 83 T N 1.998 116.465 114.554 -0.145 0.000 2.786 83 T HA 0.491 4.841 4.350 -0.000 0.000 0.283 83 T C -0.315 174.306 174.700 -0.131 0.000 0.992 83 T CA -0.538 61.489 62.100 -0.122 0.000 0.954 83 T CB 0.377 69.206 68.868 -0.065 0.000 0.934 83 T HN 0.301 nan 8.240 nan 0.000 0.440 84 I N 4.116 124.594 120.570 -0.153 0.000 2.378 84 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 84 I C -0.284 175.825 176.117 -0.013 0.000 0.992 84 I CA -1.057 60.174 61.300 -0.116 0.000 1.154 84 I CB 1.516 39.365 38.000 -0.253 0.000 1.315 84 I HN 0.362 nan 8.210 nan 0.000 0.448 85 I N 7.363 127.968 120.570 0.058 0.000 2.322 85 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 85 I C -0.054 176.162 176.117 0.165 0.000 1.060 85 I CA -0.073 61.286 61.300 0.097 0.000 1.309 85 I CB 0.855 38.909 38.000 0.090 0.000 1.415 85 I HN 0.244 nan 8.210 nan 0.000 0.492 86 V N 6.726 126.757 119.914 0.195 0.000 2.932 86 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 86 V C 0.089 176.378 176.094 0.323 0.000 1.147 86 V CA -0.385 62.088 62.300 0.288 0.000 0.951 86 V CB 2.569 34.596 31.823 0.340 0.000 1.031 86 V HN 0.895 nan 8.190 nan 0.000 0.426 87 T N 3.266 118.034 114.554 0.358 0.000 2.816 87 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 87 T C 1.352 176.260 174.700 0.347 0.000 0.993 87 T CA 0.161 62.468 62.100 0.344 0.000 0.994 87 T CB 1.501 70.520 68.868 0.251 0.000 1.025 87 T HN 1.487 nan 8.240 nan 0.000 0.529 88 A N 0.831 123.873 122.820 0.370 0.000 1.933 88 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 88 A C 2.643 180.329 177.584 0.170 0.000 1.175 88 A CA 1.746 53.997 52.037 0.356 0.000 0.628 88 A CB -1.606 17.642 19.000 0.412 0.000 0.814 88 A HN 1.304 nan 8.150 nan 0.000 0.444 89 A N -1.068 121.762 122.820 0.016 0.000 2.042 89 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 89 A C 1.649 179.043 177.584 -0.318 0.000 1.167 89 A CA 1.698 53.608 52.037 -0.213 0.000 0.649 89 A CB -0.756 18.000 19.000 -0.407 0.000 0.809 89 A HN 0.711 nan 8.150 nan 0.000 0.457 90 H N -1.879 117.283 119.070 0.154 0.000 2.528 90 H HA 0.464 5.020 4.556 -0.000 0.000 0.282 90 H C -0.340 175.101 175.328 0.188 0.000 1.097 90 H CA -0.135 56.018 56.048 0.176 0.000 1.121 90 H CB -0.015 29.876 29.762 0.215 0.000 1.590 90 H HN 0.320 nan 8.280 nan 0.000 0.553 91 L N 1.192 122.520 121.223 0.174 0.000 2.323 91 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 91 L C -0.072 176.845 176.870 0.078 0.000 1.012 91 L CA -1.021 53.834 54.840 0.025 0.000 0.820 91 L CB 1.982 43.875 42.059 -0.277 0.000 1.334 91 L HN -0.088 nan 8.230 nan 0.000 0.427 92 R N 1.339 121.856 120.500 0.028 0.000 2.651 92 R HA 0.428 4.768 4.340 -0.000 0.000 0.278 92 R C -1.041 175.301 176.300 0.069 0.000 1.010 92 R CA -0.936 55.252 56.100 0.148 0.000 0.896 92 R CB 2.220 32.638 30.300 0.197 0.000 1.211 92 R HN 0.578 nan 8.270 nan 0.000 0.456 93 R N 1.635 122.246 120.500 0.184 0.000 2.489 93 R HA 0.019 4.359 4.340 -0.000 0.000 0.287 93 R C 0.417 176.701 176.300 -0.028 0.000 1.053 93 R CA 0.094 56.253 56.100 0.097 0.000 1.036 93 R CB 0.755 31.158 30.300 0.172 0.000 0.966 93 R HN 0.500 nan 8.270 nan 0.000 0.432 94 Q N 2.702 122.366 119.800 -0.227 0.000 2.373 94 Q HA -0.000 4.340 4.340 -0.000 0.000 0.255 94 Q C -0.570 175.421 176.000 -0.016 0.000 0.980 94 Q CA -0.025 55.618 55.803 -0.268 0.000 0.882 94 Q CB 0.694 29.178 28.738 -0.422 0.000 1.249 94 Q HN 0.527 nan 8.270 nan 0.000 0.438 95 E N 0.000 120.251 120.200 0.086 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.438 56.400 0.064 0.000 0.976 95 E CB 0.000 29.717 29.700 0.029 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440