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 1q86_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 31.698 31.700 -0.002 0.000 0.726 2 S N -1.134 114.564 115.700 -0.004 0.000 2.501 2 S HA 0.328 4.798 4.470 -0.000 0.000 0.220 2 S C 0.664 175.261 174.600 -0.004 0.000 0.997 2 S CA 0.843 59.040 58.200 -0.004 0.000 0.919 2 S CB -0.235 62.962 63.200 -0.005 0.000 0.778 2 S HN 0.781 nan 8.310 nan 0.000 0.523 3 S N 0.339 116.036 115.700 -0.005 0.000 2.607 3 S HA 0.612 5.082 4.470 -0.000 0.000 0.273 3 S C -0.942 173.656 174.600 -0.003 0.000 1.148 3 S CA -0.893 57.304 58.200 -0.004 0.000 0.833 3 S CB 1.317 64.512 63.200 -0.007 0.000 1.130 3 S HN 0.114 nan 8.310 nan 0.000 0.470 4 N N 0.078 118.778 118.700 0.000 0.000 2.599 4 N HA 0.367 5.107 4.740 -0.000 0.000 0.309 4 N C 0.127 175.643 175.510 0.010 0.000 1.743 4 N CA -0.054 52.999 53.050 0.006 0.000 0.918 4 N CB 0.459 38.952 38.487 0.009 0.000 1.339 4 N HN 0.922 nan 8.380 nan 0.000 0.493 5 G N 0.280 109.078 108.800 -0.002 0.000 2.562 5 G HA2 0.246 4.206 3.960 -0.000 0.000 0.275 5 G HA3 0.246 4.206 3.960 -0.000 0.000 0.275 5 G C -1.378 173.508 174.900 -0.023 0.000 1.196 5 G CA -1.051 44.043 45.100 -0.010 0.000 0.908 5 G HN 0.117 nan 8.290 nan 0.000 0.524 6 P HA -0.062 nan 4.420 nan 0.000 0.216 6 P C 1.585 178.746 177.300 -0.233 0.000 1.150 6 P CA 0.845 63.831 63.100 -0.190 0.000 0.837 6 P CB 0.137 31.686 31.700 -0.250 0.000 0.786 7 L N -0.905 120.226 121.223 -0.153 0.000 2.645 7 L HA 0.074 4.414 4.340 -0.000 0.000 0.235 7 L C 1.163 177.983 176.870 -0.084 0.000 1.150 7 L CA -0.054 54.708 54.840 -0.129 0.000 0.911 7 L CB -0.790 41.207 42.059 -0.104 0.000 1.077 7 L HN 0.061 nan 8.230 nan 0.000 0.438 8 E N 1.979 122.140 120.200 -0.065 0.000 2.415 8 E HA 0.017 4.367 4.350 -0.000 0.000 0.260 8 E C 0.895 177.474 176.600 -0.036 0.000 1.016 8 E CA 0.837 57.214 56.400 -0.039 0.000 0.924 8 E CB 0.711 30.398 29.700 -0.022 0.000 0.961 8 E HN 0.388 nan 8.360 nan 0.000 0.459 9 G N 3.939 112.720 108.800 -0.031 0.000 2.198 9 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 9 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 9 G C 0.538 175.419 174.900 -0.032 0.000 1.042 9 G CA 0.784 45.869 45.100 -0.025 0.000 0.791 9 G HN 0.698 nan 8.290 nan 0.000 0.502 10 T N -3.030 111.498 114.554 -0.044 0.000 3.228 10 T HA 0.379 4.729 4.350 -0.000 0.000 0.278 10 T C 1.608 176.283 174.700 -0.042 0.000 1.014 10 T CA 0.550 62.620 62.100 -0.051 0.000 0.904 10 T CB 0.502 69.321 68.868 -0.082 0.000 1.110 10 T HN 0.360 nan 8.240 nan 0.000 0.541 11 R N 1.274 121.755 120.500 -0.032 0.000 2.081 11 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 11 R C 2.255 178.543 176.300 -0.021 0.000 1.131 11 R CA 1.943 58.027 56.100 -0.026 0.000 0.960 11 R CB -0.950 29.338 30.300 -0.020 0.000 0.856 11 R HN 0.528 nan 8.270 nan 0.000 0.436 12 G N 1.605 110.395 108.800 -0.017 0.000 2.425 12 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.213 12 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.213 12 G C 1.361 176.254 174.900 -0.011 0.000 1.201 12 G CA 0.865 45.958 45.100 -0.011 0.000 0.799 12 G HN 0.480 nan 8.290 nan 0.000 0.534 13 K N 0.219 120.612 120.400 -0.012 0.000 2.209 13 K HA 0.098 4.418 4.320 -0.000 0.000 0.204 13 K C 1.656 178.244 176.600 -0.020 0.000 1.048 13 K CA 0.976 57.258 56.287 -0.008 0.000 0.940 13 K CB -0.297 32.201 32.500 -0.003 0.000 0.729 13 K HN 0.337 nan 8.250 nan 0.000 0.451 14 L N 0.871 122.072 121.223 -0.037 0.000 2.791 14 L HA 0.265 4.605 4.340 -0.000 0.000 0.239 14 L C 0.153 177.003 176.870 -0.032 0.000 1.203 14 L CA -0.357 54.454 54.840 -0.049 0.000 1.002 14 L CB 0.107 42.118 42.059 -0.079 0.000 1.295 14 L HN 0.168 nan 8.230 nan 0.000 0.504 15 K N 0.701 121.090 120.400 -0.019 0.000 2.318 15 K HA 0.353 4.673 4.320 -0.000 0.000 0.249 15 K C -0.727 175.870 176.600 -0.004 0.000 0.942 15 K CA -0.600 55.680 56.287 -0.012 0.000 0.808 15 K CB 2.123 34.615 32.500 -0.012 0.000 1.189 15 K HN 0.008 nan 8.250 nan 0.000 0.428 16 N N 1.719 120.418 118.700 -0.001 0.000 2.495 16 N HA 0.153 4.893 4.740 -0.000 0.000 0.280 16 N C -1.044 174.468 175.510 0.002 0.000 1.168 16 N CA -0.642 52.411 53.050 0.004 0.000 0.978 16 N CB 1.003 39.493 38.487 0.006 0.000 1.191 16 N HN 0.260 nan 8.380 nan 0.000 0.497 17 K N 1.598 122.000 120.400 0.004 0.000 2.237 17 K HA 0.150 4.470 4.320 -0.000 0.000 0.270 17 K C -1.703 174.898 176.600 0.003 0.000 1.015 17 K CA -1.542 54.747 56.287 0.003 0.000 0.949 17 K CB 0.707 33.209 32.500 0.004 0.000 0.976 17 K HN 0.269 nan 8.250 nan 0.000 0.472 18 P HA -0.224 nan 4.420 nan 0.000 0.218 18 P C 0.386 177.687 177.300 0.002 0.000 1.152 18 P CA 1.516 64.617 63.100 0.001 0.000 0.857 18 P CB 0.231 31.931 31.700 0.001 0.000 0.787 19 R N -1.021 119.481 120.500 0.003 0.000 2.236 19 R HA -0.017 4.323 4.340 -0.000 0.000 0.208 19 R C 0.818 177.121 176.300 0.005 0.000 1.036 19 R CA 0.819 56.921 56.100 0.003 0.000 1.001 19 R CB -0.204 30.098 30.300 0.004 0.000 0.896 19 R HN 0.279 nan 8.270 nan 0.000 0.464 20 D N 0.194 120.597 120.400 0.005 0.000 2.340 20 D HA -0.024 4.616 4.640 -0.000 0.000 0.217 20 D C 0.423 176.727 176.300 0.007 0.000 1.081 20 D CA -0.004 54.001 54.000 0.007 0.000 0.842 20 D CB 0.289 41.094 40.800 0.009 0.000 0.934 20 D HN 0.027 nan 8.370 nan 0.000 0.511 21 R N 1.272 121.774 120.500 0.005 0.000 2.734 21 R HA 0.275 4.615 4.340 -0.000 0.000 0.266 21 R C 0.479 176.781 176.300 0.004 0.000 1.044 21 R CA 0.948 57.050 56.100 0.004 0.000 1.128 21 R CB 0.272 30.573 30.300 0.002 0.000 1.010 21 R HN 0.199 nan 8.270 nan 0.000 0.461 22 G N 1.553 110.355 108.800 0.004 0.000 2.705 22 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 22 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 22 G C -0.578 174.325 174.900 0.004 0.000 1.285 22 G CA -0.365 44.737 45.100 0.003 0.000 0.800 22 G HN 0.715 nan 8.290 nan 0.000 0.611 23 T N 1.764 116.320 114.554 0.003 0.000 2.720 23 T HA 0.263 4.613 4.350 -0.000 0.000 0.255 23 T C 1.171 175.872 174.700 0.002 0.000 1.021 23 T CA 1.114 63.216 62.100 0.003 0.000 1.145 23 T CB 0.133 69.003 68.868 0.002 0.000 1.036 23 T HN 1.080 nan 8.240 nan 0.000 0.479 24 S N 4.197 119.896 115.700 -0.001 0.000 2.632 24 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 24 S C -2.011 172.587 174.600 -0.002 0.000 1.260 24 S CA -1.204 56.994 58.200 -0.002 0.000 1.010 24 S CB 0.666 63.860 63.200 -0.010 0.000 0.965 24 S HN 0.501 nan 8.310 nan 0.000 0.534 25 P HA 0.205 nan 4.420 nan 0.000 0.267 25 P C -2.032 175.269 177.300 0.001 0.000 1.205 25 P CA -0.977 62.124 63.100 0.002 0.000 0.765 25 P CB 0.061 31.764 31.700 0.004 0.000 0.828 26 P HA -0.152 nan 4.420 nan 0.000 0.226 26 P C 1.498 178.803 177.300 0.007 0.000 1.153 26 P CA 0.735 63.838 63.100 0.004 0.000 0.777 26 P CB 0.182 31.884 31.700 0.004 0.000 0.794 27 Q N 1.294 121.097 119.800 0.005 0.000 2.045 27 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 27 Q C 2.257 178.262 176.000 0.008 0.000 0.991 27 Q CA 2.052 57.857 55.803 0.003 0.000 0.851 27 Q CB -0.491 28.247 28.738 0.000 0.000 0.911 27 Q HN 0.249 nan 8.270 nan 0.000 0.418 28 R N -0.842 119.669 120.500 0.018 0.000 2.236 28 R HA 0.144 4.484 4.340 -0.000 0.000 0.208 28 R C 1.762 178.097 176.300 0.059 0.000 1.036 28 R CA 0.960 57.084 56.100 0.039 0.000 1.001 28 R CB -0.328 30.001 30.300 0.048 0.000 0.896 28 R HN 0.207 nan 8.270 nan 0.000 0.464 29 A N 1.111 123.951 122.820 0.034 0.000 2.206 29 A HA 0.116 4.436 4.320 -0.000 0.000 0.211 29 A C 1.612 179.241 177.584 0.074 0.000 1.158 29 A CA 0.548 52.608 52.037 0.038 0.000 0.761 29 A CB 0.283 19.286 19.000 0.005 0.000 0.801 29 A HN 0.187 nan 8.150 nan 0.000 0.473 30 V N -0.491 119.460 119.914 0.062 0.000 3.477 30 V HA 0.086 4.206 4.120 -0.000 0.000 0.297 30 V C 0.511 176.637 176.094 0.054 0.000 1.433 30 V CA -0.007 62.330 62.300 0.062 0.000 1.052 30 V CB -0.187 31.653 31.823 0.029 0.000 0.895 30 V HN 0.489 nan 8.190 nan 0.000 0.438 31 E N 2.198 122.418 120.200 0.032 0.000 2.467 31 E HA -0.030 4.320 4.350 -0.000 0.000 0.264 31 E C -0.020 176.508 176.600 -0.120 0.000 1.020 31 E CA 0.685 57.015 56.400 -0.116 0.000 0.945 31 E CB 0.344 29.923 29.700 -0.203 0.000 0.942 31 E HN 0.328 nan 8.360 nan 0.000 0.449 32 E N 2.953 122.992 120.200 -0.268 0.000 2.171 32 E HA 0.306 4.656 4.350 -0.000 0.000 0.271 32 E C -0.807 175.573 176.600 -0.367 0.000 0.916 32 E CA -0.490 55.867 56.400 -0.071 0.000 0.774 32 E CB 0.837 30.537 29.700 -0.000 0.000 1.128 32 E HN 0.334 nan 8.360 nan 0.000 0.403 33 F N 0.719 120.748 119.950 0.131 0.000 2.575 33 F HA 0.373 4.900 4.527 -0.000 0.000 0.330 33 F C 0.646 176.509 175.800 0.104 0.000 1.056 33 F CA -0.762 57.208 58.000 -0.050 0.000 0.964 33 F CB 1.446 40.191 39.000 -0.425 0.000 1.258 33 F HN 0.116 nan 8.300 nan 0.000 0.484 34 D N 0.149 120.680 120.400 0.219 0.000 2.342 34 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 34 D C -1.240 175.136 176.300 0.127 0.000 1.019 34 D CA -0.527 53.566 54.000 0.156 0.000 0.864 34 D CB 1.706 42.556 40.800 0.084 0.000 1.315 34 D HN 0.365 nan 8.370 nan 0.000 0.468 35 D N 0.163 120.628 120.400 0.109 0.000 2.571 35 D HA 0.280 4.920 4.640 -0.000 0.000 0.231 35 D C 1.563 177.886 176.300 0.039 0.000 1.133 35 D CA 1.062 55.105 54.000 0.071 0.000 0.862 35 D CB 0.577 41.410 40.800 0.056 0.000 1.179 35 D HN 0.725 nan 8.370 nan 0.000 0.474 36 G N 1.948 110.758 108.800 0.016 0.000 2.234 36 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.235 36 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.235 36 G C 0.255 175.149 174.900 -0.010 0.000 0.997 36 G CA -0.201 44.898 45.100 -0.000 0.000 0.623 36 G HN 0.542 nan 8.290 nan 0.000 0.514 37 E N 1.497 121.699 120.200 0.003 0.000 2.360 37 E HA 0.301 4.651 4.350 -0.000 0.000 0.269 37 E C 0.100 176.660 176.600 -0.066 0.000 1.022 37 E CA -0.089 56.310 56.400 -0.001 0.000 0.887 37 E CB 0.528 30.274 29.700 0.076 0.000 0.990 37 E HN 0.074 nan 8.360 nan 0.000 0.426 38 K N 2.157 122.505 120.400 -0.087 0.000 2.276 38 K HA 0.263 4.583 4.320 -0.000 0.000 0.283 38 K C -0.281 176.174 176.600 -0.241 0.000 1.044 38 K CA -0.336 55.856 56.287 -0.158 0.000 0.944 38 K CB 1.189 33.599 32.500 -0.150 0.000 1.012 38 K HN 0.372 nan 8.250 nan 0.000 0.472 39 V N -0.203 119.519 119.914 -0.320 0.000 2.841 39 V HA 0.441 4.561 4.120 -0.000 0.000 0.310 39 V C -0.768 175.120 176.094 -0.344 0.000 1.090 39 V CA -1.084 60.981 62.300 -0.391 0.000 0.930 39 V CB 1.532 33.033 31.823 -0.536 0.000 1.014 39 V HN 0.780 nan 8.190 nan 0.000 0.425 40 H N 3.498 122.504 119.070 -0.107 0.000 2.527 40 H HA 0.674 5.230 4.556 -0.000 0.000 0.321 40 H C -0.797 174.492 175.328 -0.065 0.000 1.087 40 H CA -0.463 55.544 56.048 -0.068 0.000 1.337 40 H CB 1.631 31.385 29.762 -0.013 0.000 1.440 40 H HN 0.544 nan 8.280 nan 0.000 0.490 41 L N 3.627 124.875 121.223 0.042 0.000 2.265 41 L HA 0.306 4.646 4.340 -0.000 0.000 0.288 41 L C -0.187 176.846 176.870 0.270 0.000 1.058 41 L CA -0.171 54.675 54.840 0.010 0.000 0.809 41 L CB 0.744 42.510 42.059 -0.488 0.000 1.179 41 L HN 0.534 nan 8.230 nan 0.000 0.429 42 K N 4.296 124.962 120.400 0.443 0.000 2.695 42 K HA 0.450 4.770 4.320 -0.000 0.000 0.255 42 K C -1.029 175.777 176.600 0.343 0.000 1.016 42 K CA -0.253 56.255 56.287 0.369 0.000 0.928 42 K CB 0.592 33.214 32.500 0.203 0.000 1.235 42 K HN 0.426 nan 8.250 nan 0.000 0.467 43 I N 2.479 123.145 120.570 0.160 0.000 2.752 43 I HA -0.001 4.169 4.170 -0.000 0.000 0.287 43 I C 0.333 176.562 176.117 0.187 0.000 1.188 43 I CA 0.333 61.615 61.300 -0.030 0.000 1.427 43 I CB 0.485 38.218 38.000 -0.446 0.000 1.365 43 I HN 0.644 nan 8.210 nan 0.000 0.585 44 D N 8.361 129.009 120.400 0.414 0.000 2.317 44 D HA 0.222 4.862 4.640 -0.000 0.000 0.234 44 D C -1.803 174.571 176.300 0.123 0.000 1.112 44 D CA -2.236 51.870 54.000 0.176 0.000 0.840 44 D CB 1.880 42.716 40.800 0.060 0.000 1.078 44 D HN 0.144 nan 8.370 nan 0.000 0.486 45 P HA -0.106 nan 4.420 nan 0.000 0.217 45 P C 0.906 178.221 177.300 0.027 0.000 1.148 45 P CA 1.021 64.134 63.100 0.021 0.000 0.828 45 P CB 0.389 32.094 31.700 0.009 0.000 0.783 46 S N -1.681 114.038 115.700 0.032 0.000 2.496 46 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 46 S C 0.787 175.405 174.600 0.030 0.000 0.996 46 S CA 0.293 58.507 58.200 0.022 0.000 0.927 46 S CB -0.087 63.120 63.200 0.013 0.000 0.774 46 S HN -0.073 nan 8.310 nan 0.000 0.524 47 V N 3.644 123.595 119.914 0.061 0.000 2.304 47 V HA 0.225 4.345 4.120 -0.000 0.000 0.269 47 V C -1.864 174.322 176.094 0.152 0.000 1.036 47 V CA -1.613 60.732 62.300 0.074 0.000 0.840 47 V CB 1.055 32.853 31.823 -0.041 0.000 1.036 47 V HN 0.101 nan 8.190 nan 0.000 0.466 48 P HA -0.057 nan 4.420 nan 0.000 0.216 48 P C 0.427 177.764 177.300 0.061 0.000 1.153 48 P CA 1.111 64.240 63.100 0.048 0.000 0.848 48 P CB 0.246 31.961 31.700 0.025 0.000 0.787 49 N N -1.358 117.403 118.700 0.103 0.000 2.447 49 N HA 0.271 5.011 4.740 -0.000 0.000 0.271 49 N C 1.290 176.929 175.510 0.216 0.000 1.226 49 N CA 0.510 53.625 53.050 0.108 0.000 0.980 49 N CB -0.046 38.489 38.487 0.081 0.000 1.206 49 N HN 0.099 nan 8.380 nan 0.000 0.558 50 G N -0.137 108.758 108.800 0.157 0.000 2.175 50 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.265 50 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.265 50 G C 0.346 175.345 174.900 0.166 0.000 0.979 50 G CA 0.382 45.617 45.100 0.225 0.000 0.663 50 G HN 0.544 nan 8.290 nan 0.000 0.533 51 R N -0.753 119.674 120.500 -0.121 0.000 2.747 51 R HA 0.595 4.935 4.340 -0.000 0.000 0.278 51 R C 0.546 176.744 176.300 -0.170 0.000 1.153 51 R CA 0.672 56.470 56.100 -0.503 0.000 1.206 51 R CB 0.136 30.108 30.300 -0.547 0.000 1.161 51 R HN 0.549 nan 8.270 nan 0.000 0.589 52 F N -3.080 116.820 119.950 -0.084 0.000 2.650 52 F HA 0.300 4.827 4.527 -0.000 0.000 0.320 52 F C -0.091 175.755 175.800 0.077 0.000 1.091 52 F CA -1.459 56.585 58.000 0.074 0.000 0.962 52 F CB 0.434 39.528 39.000 0.157 0.000 1.363 52 F HN 0.297 nan 8.300 nan 0.000 0.482 53 H N 2.865 122.139 119.070 0.341 0.000 3.145 53 H HA 0.133 4.689 4.556 -0.000 0.000 0.288 53 H C -1.896 173.446 175.328 0.023 0.000 0.969 53 H CA -1.159 54.919 56.048 0.049 0.000 1.444 53 H CB 1.317 31.017 29.762 -0.103 0.000 1.500 53 H HN 0.348 nan 8.280 nan 0.000 0.552 54 P HA -0.228 nan 4.420 nan 0.000 0.219 54 P C 1.491 178.832 177.300 0.068 0.000 1.151 54 P CA 1.643 64.701 63.100 -0.069 0.000 0.850 54 P CB 0.080 31.654 31.700 -0.211 0.000 0.784 55 R N -1.885 118.652 120.500 0.062 0.000 2.185 55 R HA -0.159 4.181 4.340 -0.000 0.000 0.247 55 R C 1.437 177.679 176.300 -0.097 0.000 1.159 55 R CA 1.248 57.275 56.100 -0.122 0.000 0.988 55 R CB -0.634 29.422 30.300 -0.408 0.000 0.871 55 R HN 0.269 nan 8.270 nan 0.000 0.458 56 F N 0.314 120.414 119.950 0.250 0.000 2.797 56 F HA 0.122 4.649 4.527 0.000 0.000 0.302 56 F C 0.421 176.277 175.800 0.094 0.000 1.130 56 F CA -0.911 57.143 58.000 0.091 0.000 1.387 56 F CB -0.460 38.499 39.000 -0.069 0.000 1.107 56 F HN -0.220 nan 8.300 nan 0.000 0.577 57 D N 0.099 120.771 120.400 0.453 0.000 2.533 57 D HA 0.340 4.980 4.640 -0.000 0.000 0.236 57 D C 1.354 177.771 176.300 0.196 0.000 1.137 57 D CA 1.799 56.035 54.000 0.393 0.000 0.867 57 D CB 0.549 41.509 40.800 0.268 0.000 1.170 57 D HN 0.406 nan 8.370 nan 0.000 0.474 58 G N 2.207 111.094 108.800 0.146 0.000 2.213 58 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 58 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 58 G C 0.382 175.320 174.900 0.063 0.000 0.991 58 G CA -0.290 44.860 45.100 0.083 0.000 0.629 58 G HN 0.506 nan 8.290 nan 0.000 0.517 59 Q N 0.788 120.613 119.800 0.041 0.000 2.354 59 Q HA 0.504 4.844 4.340 -0.000 0.000 0.244 59 Q C -0.312 175.685 176.000 -0.004 0.000 0.969 59 Q CA 0.656 56.457 55.803 -0.003 0.000 0.885 59 Q CB 1.037 29.729 28.738 -0.076 0.000 1.241 59 Q HN 0.257 nan 8.270 nan 0.000 0.461 60 T N 1.574 116.124 114.554 -0.006 0.000 2.912 60 T HA 0.491 4.841 4.350 -0.000 0.000 0.326 60 T C 0.131 174.765 174.700 -0.110 0.000 1.080 60 T CA -0.587 61.498 62.100 -0.026 0.000 1.000 60 T CB 1.046 69.942 68.868 0.047 0.000 1.008 60 T HN 0.641 nan 8.240 nan 0.000 0.473 61 G N 1.484 110.183 108.800 -0.168 0.000 2.583 61 G HA2 0.613 4.573 3.960 -0.000 0.000 0.280 61 G HA3 0.613 4.573 3.960 -0.000 0.000 0.280 61 G C -0.721 174.080 174.900 -0.165 0.000 1.376 61 G CA -0.580 44.416 45.100 -0.174 0.000 1.043 61 G HN 0.512 nan 8.290 nan 0.000 0.538 62 T N 0.385 114.854 114.554 -0.142 0.000 2.906 62 T HA 0.369 4.719 4.350 -0.000 0.000 0.302 62 T C -0.026 174.614 174.700 -0.101 0.000 1.002 62 T CA -0.253 61.779 62.100 -0.113 0.000 0.988 62 T CB 1.402 70.223 68.868 -0.079 0.000 0.972 62 T HN 0.343 nan 8.240 nan 0.000 0.447 63 V N 4.271 124.119 119.914 -0.110 0.000 2.617 63 V HA 0.091 4.211 4.120 -0.000 0.000 0.304 63 V C 0.472 176.569 176.094 0.005 0.000 1.040 63 V CA 0.531 62.795 62.300 -0.060 0.000 1.149 63 V CB 0.251 32.039 31.823 -0.058 0.000 0.914 63 V HN 0.785 nan 8.190 nan 0.000 0.487 64 E N 4.060 124.280 120.200 0.033 0.000 2.908 64 E HA 0.456 4.806 4.350 -0.000 0.000 0.291 64 E C 0.285 176.917 176.600 0.054 0.000 1.154 64 E CA 0.398 56.818 56.400 0.032 0.000 0.784 64 E CB 1.299 31.000 29.700 0.001 0.000 1.500 64 E HN 1.049 nan 8.360 nan 0.000 0.382 65 G N 2.692 111.542 108.800 0.084 0.000 2.828 65 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.463 65 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.463 65 G C -0.415 174.532 174.900 0.077 0.000 1.394 65 G CA -0.122 45.018 45.100 0.067 0.000 0.862 65 G HN 0.432 nan 8.290 nan 0.000 0.540 66 K N -1.372 119.030 120.400 0.004 0.000 2.469 66 K HA 0.814 5.134 4.320 -0.000 0.000 0.268 66 K C -0.675 175.894 176.600 -0.052 0.000 1.027 66 K CA -1.078 55.173 56.287 -0.061 0.000 0.893 66 K CB 1.979 34.311 32.500 -0.280 0.000 1.460 66 K HN 0.701 nan 8.250 nan 0.000 0.449 67 Q N 0.401 120.168 119.800 -0.056 0.000 2.337 67 Q HA 0.398 4.738 4.340 -0.000 0.000 0.264 67 Q C -0.154 175.822 176.000 -0.040 0.000 1.007 67 Q CA 0.283 56.068 55.803 -0.030 0.000 0.727 67 Q CB 1.361 30.098 28.738 -0.002 0.000 1.256 67 Q HN 0.967 nan 8.270 nan 0.000 0.467 68 G N 3.209 111.983 108.800 -0.045 0.000 2.552 68 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.265 68 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.265 68 G C 0.178 175.031 174.900 -0.079 0.000 1.234 68 G CA 0.203 45.279 45.100 -0.041 0.000 0.944 68 G HN 0.703 nan 8.290 nan 0.000 0.568 69 D N 1.289 121.650 120.400 -0.064 0.000 2.277 69 D HA 0.307 4.947 4.640 -0.000 0.000 0.208 69 D C 1.769 177.982 176.300 -0.144 0.000 0.962 69 D CA 1.202 55.142 54.000 -0.099 0.000 0.865 69 D CB -0.365 40.415 40.800 -0.033 0.000 0.939 69 D HN 0.881 nan 8.370 nan 0.000 0.510 70 A N 0.185 122.971 122.820 -0.056 0.000 2.425 70 A HA 0.267 4.587 4.320 -0.000 0.000 0.242 70 A C -0.477 177.072 177.584 -0.058 0.000 1.077 70 A CA -0.042 52.007 52.037 0.020 0.000 0.781 70 A CB 0.107 19.153 19.000 0.077 0.000 1.020 70 A HN -0.010 nan 8.150 nan 0.000 0.494 71 Y N 0.092 120.426 120.300 0.056 0.000 2.488 71 Y HA 0.436 4.986 4.550 -0.000 0.000 0.325 71 Y C 0.619 176.522 175.900 0.006 0.000 1.204 71 Y CA -0.173 57.944 58.100 0.029 0.000 1.229 71 Y CB 1.491 39.953 38.460 0.004 0.000 1.274 71 Y HN 0.503 nan 8.280 nan 0.000 0.493 72 K N 1.828 122.328 120.400 0.166 0.000 2.449 72 K HA 0.492 4.811 4.320 -0.000 0.000 0.257 72 K C -1.599 175.017 176.600 0.027 0.000 0.989 72 K CA -0.502 55.825 56.287 0.067 0.000 0.916 72 K CB 1.401 33.924 32.500 0.038 0.000 1.136 72 K HN 0.298 nan 8.250 nan 0.000 0.439 73 V N 3.098 122.993 119.914 -0.032 0.000 2.398 73 V HA 0.140 4.260 4.120 -0.000 0.000 0.286 73 V C -0.125 175.888 176.094 -0.134 0.000 1.026 73 V CA -0.917 61.321 62.300 -0.103 0.000 0.868 73 V CB 1.404 33.124 31.823 -0.172 0.000 0.982 73 V HN 0.627 nan 8.190 nan 0.000 0.443 74 D N 5.089 125.417 120.400 -0.119 0.000 2.308 74 D HA 0.587 5.227 4.640 -0.000 0.000 0.251 74 D C -0.026 176.176 176.300 -0.162 0.000 1.127 74 D CA 0.246 54.169 54.000 -0.128 0.000 0.876 74 D CB 1.863 42.609 40.800 -0.089 0.000 1.176 74 D HN 0.611 nan 8.370 nan 0.000 0.446 75 I N -2.282 118.170 120.570 -0.197 0.000 3.279 75 I HA 0.625 4.795 4.170 -0.000 0.000 0.315 75 I C -1.213 174.798 176.117 -0.176 0.000 1.187 75 I CA -1.125 60.050 61.300 -0.207 0.000 0.953 75 I CB 2.141 39.956 38.000 -0.309 0.000 1.279 75 I HN -0.050 nan 8.210 nan 0.000 0.465 76 V N 1.961 121.794 119.914 -0.135 0.000 2.407 76 V HA 0.332 4.452 4.120 -0.000 0.000 0.291 76 V C -1.026 175.026 176.094 -0.069 0.000 1.018 76 V CA -0.211 62.033 62.300 -0.092 0.000 0.842 76 V CB 1.213 33.001 31.823 -0.058 0.000 0.996 76 V HN 0.736 nan 8.190 nan 0.000 0.426 77 D N 3.986 124.353 120.400 -0.055 0.000 2.380 77 D HA 0.490 5.130 4.640 -0.000 0.000 0.230 77 D C 1.035 177.351 176.300 0.027 0.000 1.154 77 D CA 1.528 55.542 54.000 0.024 0.000 0.859 77 D CB 1.192 42.046 40.800 0.091 0.000 1.045 77 D HN 0.790 nan 8.370 nan 0.000 0.495 78 G N 4.041 112.859 108.800 0.029 0.000 2.846 78 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.317 78 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.317 78 G C 0.919 175.822 174.900 0.005 0.000 1.210 78 G CA 0.490 45.601 45.100 0.019 0.000 0.972 78 G HN 0.850 nan 8.290 nan 0.000 0.567 79 G N 0.342 109.143 108.800 0.002 0.000 3.228 79 G HA2 0.481 4.441 3.960 -0.000 0.000 0.245 79 G HA3 0.481 4.441 3.960 -0.000 0.000 0.245 79 G C 0.455 175.348 174.900 -0.011 0.000 1.051 79 G CA 1.107 46.204 45.100 -0.005 0.000 0.809 79 G HN 0.690 nan 8.290 nan 0.000 0.531 80 K N 1.305 121.699 120.400 -0.010 0.000 2.183 80 K HA 0.349 4.669 4.320 -0.000 0.000 0.274 80 K C -0.622 175.956 176.600 -0.037 0.000 1.009 80 K CA -0.475 55.802 56.287 -0.017 0.000 0.888 80 K CB 1.248 33.744 32.500 -0.006 0.000 1.078 80 K HN 0.074 nan 8.250 nan 0.000 0.459 81 E N 3.226 123.400 120.200 -0.043 0.000 2.338 81 E HA 0.108 4.458 4.350 -0.000 0.000 0.272 81 E C -1.087 175.465 176.600 -0.080 0.000 1.029 81 E CA 0.112 56.475 56.400 -0.063 0.000 0.872 81 E CB 0.783 30.454 29.700 -0.048 0.000 1.015 81 E HN 0.361 nan 8.360 nan 0.000 0.417 82 K N 1.855 122.179 120.400 -0.127 0.000 2.532 82 K HA 0.353 4.673 4.320 -0.000 0.000 0.265 82 K C -1.375 175.119 176.600 -0.176 0.000 0.948 82 K CA -0.810 55.385 56.287 -0.153 0.000 0.842 82 K CB 2.325 34.689 32.500 -0.227 0.000 1.392 82 K HN 0.318 nan 8.250 nan 0.000 0.436 83 T N 2.282 116.756 114.554 -0.133 0.000 2.758 83 T HA 0.480 4.830 4.350 -0.000 0.000 0.285 83 T C -0.158 174.475 174.700 -0.111 0.000 0.981 83 T CA -0.526 61.508 62.100 -0.111 0.000 0.965 83 T CB 0.339 69.173 68.868 -0.057 0.000 0.927 83 T HN 0.306 nan 8.240 nan 0.000 0.448 84 I N 4.147 124.637 120.570 -0.134 0.000 2.378 84 I HA 0.361 4.531 4.170 -0.000 0.000 0.291 84 I C -0.237 175.881 176.117 0.001 0.000 0.992 84 I CA -1.030 60.216 61.300 -0.090 0.000 1.154 84 I CB 1.453 39.321 38.000 -0.220 0.000 1.315 84 I HN 0.364 nan 8.210 nan 0.000 0.448 85 I N 7.415 128.026 120.570 0.069 0.000 2.322 85 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 85 I C -0.014 176.202 176.117 0.164 0.000 1.060 85 I CA 0.001 61.362 61.300 0.101 0.000 1.309 85 I CB 0.859 38.914 38.000 0.092 0.000 1.415 85 I HN 0.248 nan 8.210 nan 0.000 0.492 86 V N 6.696 126.721 119.914 0.186 0.000 2.971 86 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 86 V C 0.015 176.284 176.094 0.292 0.000 1.130 86 V CA -0.376 62.086 62.300 0.271 0.000 0.964 86 V CB 2.661 34.675 31.823 0.319 0.000 1.029 86 V HN 0.886 nan 8.190 nan 0.000 0.427 87 T N 2.893 117.645 114.554 0.330 0.000 2.902 87 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 87 T C 1.308 176.186 174.700 0.297 0.000 0.992 87 T CA 0.147 62.435 62.100 0.313 0.000 1.015 87 T CB 1.594 70.602 68.868 0.235 0.000 1.044 87 T HN 1.460 nan 8.240 nan 0.000 0.520 88 A N 1.414 124.435 122.820 0.336 0.000 1.917 88 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 88 A C 2.686 180.358 177.584 0.146 0.000 1.182 88 A CA 2.181 54.400 52.037 0.303 0.000 0.633 88 A CB -1.682 17.579 19.000 0.435 0.000 0.819 88 A HN 1.431 nan 8.150 nan 0.000 0.448 89 A N -1.055 121.778 122.820 0.021 0.000 2.023 89 A HA -0.258 4.062 4.320 -0.000 0.000 0.223 89 A C 1.637 179.041 177.584 -0.301 0.000 1.180 89 A CA 1.875 53.795 52.037 -0.196 0.000 0.659 89 A CB -0.864 17.903 19.000 -0.389 0.000 0.817 89 A HN 0.730 nan 8.150 nan 0.000 0.466 90 H N -1.878 117.274 119.070 0.137 0.000 2.488 90 H HA 0.525 5.081 4.556 -0.000 0.000 0.294 90 H C -0.433 175.001 175.328 0.176 0.000 1.088 90 H CA -0.081 56.068 56.048 0.168 0.000 1.086 90 H CB -0.162 29.729 29.762 0.214 0.000 1.569 90 H HN 0.329 nan 8.280 nan 0.000 0.548 91 L N 0.970 122.279 121.223 0.143 0.000 2.350 91 L HA 0.594 4.934 4.340 -0.000 0.000 0.260 91 L C -0.244 176.673 176.870 0.078 0.000 1.015 91 L CA -1.068 53.771 54.840 -0.001 0.000 0.821 91 L CB 2.271 44.121 42.059 -0.349 0.000 1.370 91 L HN -0.073 nan 8.230 nan 0.000 0.416 92 R N 1.300 121.832 120.500 0.053 0.000 2.584 92 R HA 0.434 4.774 4.340 -0.000 0.000 0.276 92 R C -1.094 175.284 176.300 0.130 0.000 1.046 92 R CA -0.922 55.285 56.100 0.179 0.000 0.906 92 R CB 2.241 32.667 30.300 0.210 0.000 1.215 92 R HN 0.589 nan 8.270 nan 0.000 0.449 93 R N 1.430 122.070 120.500 0.233 0.000 2.537 93 R HA 0.033 4.373 4.340 -0.000 0.000 0.280 93 R C 0.390 176.687 176.300 -0.004 0.000 1.058 93 R CA 0.047 56.229 56.100 0.136 0.000 1.057 93 R CB 0.747 31.137 30.300 0.151 0.000 0.973 93 R HN 0.486 nan 8.270 nan 0.000 0.438 94 Q N 2.517 122.211 119.800 -0.176 0.000 2.340 94 Q HA 0.030 4.370 4.340 -0.000 0.000 0.249 94 Q C -0.631 175.369 176.000 0.000 0.000 0.957 94 Q CA -0.091 55.589 55.803 -0.206 0.000 0.882 94 Q CB 0.741 29.271 28.738 -0.346 0.000 1.235 94 Q HN 0.513 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.251 120.200 0.085 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.436 56.400 0.061 0.000 0.976 95 E CB 0.000 29.718 29.700 0.029 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440