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 1c9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVEIETISPG DGRTFPKKGQ TCVVHYTGML QNGKKFDSSR DRNKPFKFRI DATA SEQUENCE GKQEVIKGFE EGAAQMSLGQ RAKLTCTPDV AYGATGHPGV IPPNATLIFD DATA SEQUENCE VELLNLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 V N 1.065 120.992 119.914 0.022 0.000 2.459 2 V HA 0.600 4.721 4.120 0.001 0.000 0.295 2 V C -0.452 175.656 176.094 0.024 0.000 1.029 2 V CA -0.641 61.676 62.300 0.028 0.000 0.874 2 V CB 1.343 33.177 31.823 0.019 0.000 0.985 2 V HN 0.658 nan 8.190 nan 0.000 0.438 3 E N 4.356 124.574 120.200 0.029 0.000 2.195 3 E HA 0.600 4.951 4.350 0.001 0.000 0.271 3 E C -1.309 175.306 176.600 0.025 0.000 0.923 3 E CA -0.837 55.578 56.400 0.025 0.000 0.790 3 E CB 2.508 32.222 29.700 0.025 0.000 1.155 3 E HN 0.395 nan 8.360 nan 0.000 0.402 4 I N 2.006 122.589 120.570 0.022 0.000 2.433 4 I HA 0.279 4.450 4.170 0.001 0.000 0.292 4 I C -0.306 175.824 176.117 0.021 0.000 1.001 4 I CA -0.515 60.797 61.300 0.021 0.000 1.119 4 I CB 1.510 39.524 38.000 0.022 0.000 1.289 4 I HN 0.539 nan 8.210 nan 0.000 0.438 5 E N 4.068 124.280 120.200 0.020 0.000 2.235 5 E HA 0.289 4.640 4.350 0.001 0.000 0.252 5 E C -0.783 175.827 176.600 0.016 0.000 0.886 5 E CA -0.524 55.887 56.400 0.018 0.000 0.767 5 E CB 1.796 31.506 29.700 0.016 0.000 1.205 5 E HN 0.445 nan 8.360 nan 0.000 0.421 6 T N 3.251 117.815 114.554 0.016 0.000 2.902 6 T HA 0.088 4.438 4.350 0.001 0.000 0.301 6 T C 1.329 176.035 174.700 0.011 0.000 1.012 6 T CA 0.438 62.546 62.100 0.013 0.000 1.151 6 T CB 0.470 69.346 68.868 0.013 0.000 0.946 6 T HN 0.421 nan 8.240 nan 0.000 0.542 7 I N 1.275 121.851 120.570 0.010 0.000 2.729 7 I HA 0.087 4.258 4.170 0.001 0.000 0.256 7 I C 0.886 177.007 176.117 0.005 0.000 1.115 7 I CA 0.487 61.792 61.300 0.008 0.000 1.446 7 I CB 0.413 38.419 38.000 0.011 0.000 1.176 7 I HN 0.417 nan 8.210 nan 0.000 0.446 8 S N 1.378 117.080 115.700 0.004 0.000 2.575 8 S HA 0.384 4.855 4.470 0.001 0.000 0.278 8 S C -2.550 172.047 174.600 -0.004 0.000 1.139 8 S CA -0.912 57.289 58.200 0.000 0.000 0.954 8 S CB 2.283 65.483 63.200 0.001 0.000 1.054 8 S HN -0.054 nan 8.310 nan 0.000 0.483 9 P HA 0.288 nan 4.420 nan 0.000 0.274 9 P C 0.179 177.460 177.300 -0.032 0.000 1.231 9 P CA -0.106 62.985 63.100 -0.015 0.000 0.790 9 P CB 0.596 32.291 31.700 -0.010 0.000 0.951 10 G N 1.357 110.123 108.800 -0.057 0.000 2.543 10 G HA2 0.188 4.149 3.960 0.001 0.000 0.267 10 G HA3 0.188 4.149 3.960 0.001 0.000 0.267 10 G C 0.482 175.327 174.900 -0.093 0.000 1.406 10 G CA -0.306 44.739 45.100 -0.092 0.000 1.048 10 G HN 0.509 nan 8.290 nan 0.000 0.548 11 D N -2.064 118.263 120.400 -0.123 0.000 2.347 11 D HA 0.135 4.776 4.640 0.001 0.000 0.215 11 D C 1.684 177.928 176.300 -0.094 0.000 0.976 11 D CA 0.925 54.869 54.000 -0.093 0.000 0.884 11 D CB -0.392 40.356 40.800 -0.088 0.000 0.915 11 D HN 1.145 nan 8.370 nan 0.000 0.526 12 G N 1.280 109.986 108.800 -0.155 0.000 2.153 12 G HA2 -0.378 3.583 3.960 0.001 0.000 0.252 12 G HA3 -0.378 3.583 3.960 0.001 0.000 0.252 12 G C 0.940 175.835 174.900 -0.008 0.000 0.994 12 G CA 0.685 45.733 45.100 -0.087 0.000 0.698 12 G HN 0.656 nan 8.290 nan 0.000 0.521 13 R N -2.637 117.786 120.500 -0.128 0.000 2.688 13 R HA 0.150 4.491 4.340 0.001 0.000 0.236 13 R C -0.020 176.307 176.300 0.046 0.000 0.981 13 R CA 0.489 56.644 56.100 0.092 0.000 1.139 13 R CB 0.048 30.391 30.300 0.072 0.000 1.677 13 R HN 0.212 nan 8.270 nan 0.000 0.554 14 T N 2.774 117.202 114.554 -0.210 0.000 3.005 14 T HA 0.449 4.799 4.350 0.001 0.000 0.323 14 T C -1.044 173.494 174.700 -0.271 0.000 1.131 14 T CA -0.214 61.809 62.100 -0.130 0.000 0.977 14 T CB -0.099 68.705 68.868 -0.106 0.000 1.055 14 T HN -0.030 nan 8.240 nan 0.000 0.562 15 F N 2.679 122.622 119.950 -0.011 0.000 2.440 15 F HA 0.493 5.022 4.527 0.004 0.000 0.328 15 F C -2.055 173.733 175.800 -0.021 0.000 1.070 15 F CA -3.006 54.987 58.000 -0.013 0.000 1.011 15 F CB 0.345 39.340 39.000 -0.009 0.000 1.226 15 F HN 0.219 nan 8.300 nan 0.000 0.491 16 P HA 0.096 nan 4.420 nan 0.000 0.267 16 P C -0.985 176.350 177.300 0.058 0.000 1.209 16 P CA -0.032 63.102 63.100 0.057 0.000 0.763 16 P CB 0.422 32.139 31.700 0.027 0.000 0.816 17 K N 2.510 122.923 120.400 0.022 0.000 2.106 17 K HA 0.328 4.648 4.320 0.001 0.000 0.246 17 K C 0.117 176.713 176.600 -0.006 0.000 0.987 17 K CA -0.950 55.346 56.287 0.014 0.000 0.904 17 K CB 0.988 33.494 32.500 0.010 0.000 1.071 17 K HN 0.298 nan 8.250 nan 0.000 0.453 18 K N 0.448 120.846 120.400 -0.004 0.000 2.484 18 K HA -0.025 4.296 4.320 0.001 0.000 0.280 18 K C 0.918 177.507 176.600 -0.019 0.000 1.013 18 K CA 0.941 57.223 56.287 -0.008 0.000 1.029 18 K CB 0.178 32.676 32.500 -0.004 0.000 0.902 18 K HN 0.917 nan 8.250 nan 0.000 0.481 19 G N 1.862 110.647 108.800 -0.025 0.000 2.284 19 G HA2 -0.319 3.642 3.960 0.001 0.000 0.247 19 G HA3 -0.319 3.642 3.960 0.001 0.000 0.247 19 G C 0.168 175.034 174.900 -0.056 0.000 1.012 19 G CA -0.100 44.980 45.100 -0.034 0.000 0.618 19 G HN 0.627 nan 8.290 nan 0.000 0.521 20 Q N 0.674 120.434 119.800 -0.066 0.000 2.474 20 Q HA 0.435 4.776 4.340 0.001 0.000 0.256 20 Q C -0.223 175.686 176.000 -0.151 0.000 1.048 20 Q CA 0.901 56.650 55.803 -0.090 0.000 0.922 20 Q CB 0.412 29.103 28.738 -0.079 0.000 1.288 20 Q HN 0.267 nan 8.270 nan 0.000 0.484 21 T N 1.403 115.859 114.554 -0.163 0.000 2.756 21 T HA 0.253 4.604 4.350 0.001 0.000 0.290 21 T C -0.462 174.074 174.700 -0.274 0.000 0.985 21 T CA -0.536 61.423 62.100 -0.234 0.000 0.955 21 T CB 0.331 69.101 68.868 -0.163 0.000 0.930 21 T HN 0.543 nan 8.240 nan 0.000 0.451 22 C N 3.861 122.871 119.300 -0.483 0.000 2.514 22 C HA 0.479 4.940 4.460 0.001 0.000 0.392 22 C C 0.644 175.525 174.990 -0.181 0.000 1.294 22 C CA -0.827 57.963 59.018 -0.380 0.000 1.957 22 C CB -0.431 26.937 27.740 -0.619 0.000 2.541 22 C HN 0.636 nan 8.230 nan 0.000 0.569 23 V N 5.407 125.291 119.914 -0.051 0.000 2.328 23 V HA 0.551 4.672 4.120 0.001 0.000 0.278 23 V C 0.049 176.206 176.094 0.106 0.000 1.021 23 V CA -0.102 62.207 62.300 0.015 0.000 0.838 23 V CB 1.079 32.890 31.823 -0.022 0.000 0.999 23 V HN 0.743 nan 8.190 nan 0.000 0.447 24 V N 3.794 123.849 119.914 0.235 0.000 3.102 24 V HA 0.592 4.713 4.120 0.001 0.000 0.312 24 V C -0.976 175.301 176.094 0.305 0.000 1.135 24 V CA -0.810 61.681 62.300 0.318 0.000 1.022 24 V CB 2.677 34.816 31.823 0.526 0.000 1.056 24 V HN 0.778 nan 8.190 nan 0.000 0.436 25 H N 1.902 121.149 119.070 0.295 0.000 2.495 25 H HA 0.676 5.233 4.556 0.001 0.000 0.348 25 H C -1.345 174.152 175.328 0.281 0.000 1.113 25 H CA -0.330 55.846 56.048 0.213 0.000 1.195 25 H CB 1.772 31.596 29.762 0.104 0.000 1.521 25 H HN 0.700 nan 8.280 nan 0.000 0.509 26 Y N -0.452 120.051 120.300 0.338 0.000 2.625 26 Y HA 0.619 5.171 4.550 0.004 0.000 0.338 26 Y C -1.417 174.587 175.900 0.173 0.000 1.123 26 Y CA -0.894 57.365 58.100 0.264 0.000 1.046 26 Y CB 1.290 39.979 38.460 0.382 0.000 1.299 26 Y HN 0.366 nan 8.280 nan 0.000 0.464 27 T N 1.842 116.573 114.554 0.296 0.000 3.011 27 T HA 0.639 4.989 4.350 0.001 0.000 0.303 27 T C -0.431 174.314 174.700 0.076 0.000 0.997 27 T CA -0.438 61.696 62.100 0.057 0.000 1.007 27 T CB 1.269 70.109 68.868 -0.046 0.000 1.017 27 T HN 1.134 nan 8.240 nan 0.000 0.443 28 G N 2.422 111.080 108.800 -0.237 0.000 2.388 28 G HA2 0.730 4.691 3.960 0.001 0.000 0.330 28 G HA3 0.730 4.691 3.960 0.001 0.000 0.330 28 G C -0.969 173.032 174.900 -1.499 0.000 1.142 28 G CA -0.594 43.887 45.100 -1.031 0.000 0.908 28 G HN 0.700 nan 8.290 nan 0.000 0.473 29 M N 2.406 121.387 119.600 -1.031 0.000 2.421 29 M HA 0.478 4.959 4.480 0.001 0.000 0.287 29 M C -1.442 174.837 176.300 -0.035 0.000 1.183 29 M CA -0.773 54.239 55.300 -0.481 0.000 0.916 29 M CB 1.968 34.404 32.600 -0.273 0.000 1.701 29 M HN 0.334 nan 8.290 nan 0.000 0.470 30 L N 3.140 124.462 121.223 0.166 0.000 2.380 30 L HA 0.255 4.596 4.340 0.001 0.000 0.273 30 L C 0.477 177.379 176.870 0.053 0.000 1.138 30 L CA -0.174 54.759 54.840 0.154 0.000 0.832 30 L CB 0.881 43.022 42.059 0.137 0.000 1.124 30 L HN 0.720 nan 8.230 nan 0.000 0.454 31 Q N 3.644 123.470 119.800 0.042 0.000 2.247 31 Q HA -0.069 4.271 4.340 0.001 0.000 0.288 31 Q C 0.108 176.119 176.000 0.019 0.000 1.079 31 Q CA 0.479 56.296 55.803 0.022 0.000 0.932 31 Q CB -0.001 28.753 28.738 0.026 0.000 1.133 31 Q HN 0.710 nan 8.270 nan 0.000 0.377 32 N N 1.687 120.393 118.700 0.010 0.000 2.714 32 N HA -0.253 4.487 4.740 0.001 0.000 0.250 32 N C -0.293 175.224 175.510 0.012 0.000 1.117 32 N CA 0.257 53.312 53.050 0.008 0.000 0.719 32 N CB -0.777 37.716 38.487 0.010 0.000 1.081 32 N HN 0.724 nan 8.380 nan 0.000 0.557 33 G N 0.007 108.817 108.800 0.016 0.000 3.135 33 G HA2 0.589 4.550 3.960 0.001 0.000 0.278 33 G HA3 0.589 4.550 3.960 0.001 0.000 0.278 33 G C -0.893 174.020 174.900 0.021 0.000 1.302 33 G CA -0.732 44.383 45.100 0.026 0.000 0.880 33 G HN 0.213 nan 8.290 nan 0.000 0.574 34 K N 0.001 120.424 120.400 0.039 0.000 2.090 34 K HA 0.550 4.871 4.320 0.001 0.000 0.249 34 K C -0.498 176.112 176.600 0.016 0.000 0.995 34 K CA -0.664 55.638 56.287 0.025 0.000 0.914 34 K CB 1.509 34.031 32.500 0.037 0.000 1.057 34 K HN 0.233 nan 8.250 nan 0.000 0.462 35 K N 1.161 121.528 120.400 -0.054 0.000 2.298 35 K HA 0.099 4.420 4.320 0.001 0.000 0.280 35 K C -0.078 176.465 176.600 -0.095 0.000 1.032 35 K CA -0.331 55.846 56.287 -0.183 0.000 0.958 35 K CB 0.229 32.630 32.500 -0.166 0.000 0.978 35 K HN 0.689 nan 8.250 nan 0.000 0.472 36 F N -1.391 118.539 119.950 -0.034 0.000 2.746 36 F HA 0.402 4.929 4.527 -0.000 0.000 0.313 36 F C -0.136 175.671 175.800 0.011 0.000 1.095 36 F CA -0.681 57.309 58.000 -0.017 0.000 1.224 36 F CB 0.636 39.618 39.000 -0.029 0.000 1.060 36 F HN 0.298 nan 8.300 nan 0.000 0.584 37 D N -0.208 120.112 120.400 -0.132 0.000 2.706 37 D HA 0.418 5.059 4.640 0.001 0.000 0.225 37 D C -1.608 174.619 176.300 -0.121 0.000 1.241 37 D CA -0.215 53.802 54.000 0.029 0.000 0.784 37 D CB 2.294 43.292 40.800 0.330 0.000 1.521 37 D HN -0.048 nan 8.370 nan 0.000 0.461 38 S N 0.767 116.366 115.700 -0.168 0.000 2.653 38 S HA 0.332 4.802 4.470 0.001 0.000 0.268 38 S C 0.725 175.142 174.600 -0.304 0.000 1.153 38 S CA 0.148 58.184 58.200 -0.274 0.000 1.036 38 S CB 0.584 63.686 63.200 -0.164 0.000 1.103 38 S HN 0.429 nan 8.310 nan 0.000 0.466 39 S N 4.826 120.214 115.700 -0.520 0.000 2.453 39 S HA -0.014 4.457 4.470 0.001 0.000 0.231 39 S C 1.641 176.269 174.600 0.046 0.000 1.005 39 S CA 0.192 58.262 58.200 -0.217 0.000 0.949 39 S CB -0.267 62.812 63.200 -0.202 0.000 0.774 39 S HN 0.769 nan 8.310 nan 0.000 0.510 40 R N 1.234 121.675 120.500 -0.099 0.000 2.090 40 R HA 0.035 4.375 4.340 0.001 0.000 0.228 40 R C 1.512 177.738 176.300 -0.123 0.000 1.110 40 R CA 1.332 57.279 56.100 -0.256 0.000 0.973 40 R CB -0.414 29.679 30.300 -0.345 0.000 0.869 40 R HN 0.409 nan 8.270 nan 0.000 0.440 41 D N 0.854 121.196 120.400 -0.098 0.000 2.219 41 D HA -0.123 4.518 4.640 0.001 0.000 0.205 41 D C 1.427 177.711 176.300 -0.027 0.000 0.970 41 D CA 1.119 55.081 54.000 -0.062 0.000 0.851 41 D CB 0.072 40.835 40.800 -0.061 0.000 0.943 41 D HN 0.395 nan 8.370 nan 0.000 0.488 42 R N -0.093 120.402 120.500 -0.008 0.000 2.468 42 R HA 0.202 4.543 4.340 0.001 0.000 0.280 42 R C -0.196 176.134 176.300 0.050 0.000 0.963 42 R CA -0.349 55.763 56.100 0.019 0.000 1.083 42 R CB -0.528 29.787 30.300 0.025 0.000 1.200 42 R HN -0.225 nan 8.270 nan 0.000 0.541 43 N N 2.018 120.757 118.700 0.066 0.000 2.669 43 N HA -0.230 4.511 4.740 0.001 0.000 0.266 43 N C -1.280 174.320 175.510 0.150 0.000 1.024 43 N CA 1.293 54.414 53.050 0.118 0.000 0.766 43 N CB -0.548 37.978 38.487 0.064 0.000 0.898 43 N HN 0.497 nan 8.380 nan 0.000 0.548 44 K N 0.024 120.544 120.400 0.201 0.000 2.731 44 K HA 0.306 4.626 4.320 0.001 0.000 0.257 44 K C -2.982 173.625 176.600 0.012 0.000 1.032 44 K CA -1.728 54.615 56.287 0.094 0.000 0.983 44 K CB 1.493 34.042 32.500 0.082 0.000 1.248 44 K HN -0.159 nan 8.250 nan 0.000 0.484 45 P HA -0.049 nan 4.420 nan 0.000 0.266 45 P C -1.149 176.183 177.300 0.054 0.000 1.193 45 P CA -0.012 62.906 63.100 -0.303 0.000 0.770 45 P CB 0.253 31.792 31.700 -0.268 0.000 0.836 46 F N 3.317 123.290 119.950 0.037 0.000 2.421 46 F HA 0.431 4.958 4.527 -0.000 0.000 0.337 46 F C 0.031 175.956 175.800 0.209 0.000 1.105 46 F CA -0.448 57.663 58.000 0.185 0.000 1.049 46 F CB 1.103 40.344 39.000 0.401 0.000 1.139 46 F HN 0.096 nan 8.300 nan 0.000 0.479 47 K N 6.552 126.646 120.400 -0.509 0.000 2.318 47 K HA 0.634 4.955 4.320 0.001 0.000 0.249 47 K C -1.657 174.678 176.600 -0.442 0.000 0.942 47 K CA -0.775 55.313 56.287 -0.333 0.000 0.808 47 K CB 2.499 34.873 32.500 -0.210 0.000 1.189 47 K HN 0.578 nan 8.250 nan 0.000 0.428 48 F N -1.703 118.037 119.950 -0.350 0.000 2.678 48 F HA 0.499 5.026 4.527 -0.000 0.000 0.308 48 F C -1.283 174.462 175.800 -0.090 0.000 1.118 48 F CA -1.365 56.493 58.000 -0.237 0.000 0.959 48 F CB 1.008 39.916 39.000 -0.153 0.000 1.305 48 F HN 0.245 nan 8.300 nan 0.000 0.443 49 R N 3.049 123.516 120.500 -0.055 0.000 2.265 49 R HA 0.492 4.833 4.340 0.001 0.000 0.314 49 R C -0.450 175.829 176.300 -0.035 0.000 1.053 49 R CA -0.784 55.249 56.100 -0.111 0.000 0.931 49 R CB 0.811 31.091 30.300 -0.034 0.000 1.024 49 R HN 0.525 nan 8.270 nan 0.000 0.457 50 I N 2.682 123.175 120.570 -0.128 0.000 2.618 50 I HA -0.010 4.161 4.170 0.001 0.000 0.284 50 I C 1.489 177.628 176.117 0.037 0.000 1.146 50 I CA 1.110 62.402 61.300 -0.014 0.000 1.425 50 I CB 0.503 38.471 38.000 -0.054 0.000 1.383 50 I HN 1.033 nan 8.210 nan 0.000 0.562 51 G N 6.297 115.147 108.800 0.082 0.000 2.148 51 G HA2 -0.265 3.696 3.960 0.001 0.000 0.254 51 G HA3 -0.265 3.696 3.960 0.001 0.000 0.254 51 G C 0.854 175.783 174.900 0.049 0.000 0.981 51 G CA -0.054 45.080 45.100 0.056 0.000 0.670 51 G HN 0.563 nan 8.290 nan 0.000 0.528 52 K N 0.124 120.563 120.400 0.066 0.000 2.372 52 K HA 0.244 4.565 4.320 0.001 0.000 0.200 52 K C 1.255 177.887 176.600 0.054 0.000 1.022 52 K CA 0.361 56.679 56.287 0.051 0.000 1.125 52 K CB 0.248 32.775 32.500 0.045 0.000 0.855 52 K HN 0.712 nan 8.250 nan 0.000 0.524 53 Q N 0.241 120.078 119.800 0.062 0.000 2.453 53 Q HA -0.227 4.114 4.340 0.001 0.000 0.294 53 Q C 0.118 176.139 176.000 0.036 0.000 1.295 53 Q CA 0.836 56.663 55.803 0.040 0.000 0.853 53 Q CB -1.410 27.343 28.738 0.024 0.000 1.193 53 Q HN 0.409 nan 8.270 nan 0.000 0.461 54 E N -0.589 119.649 120.200 0.064 0.000 2.250 54 E HA 0.043 4.394 4.350 0.001 0.000 0.192 54 E C 0.905 177.496 176.600 -0.014 0.000 0.986 54 E CA 1.065 57.495 56.400 0.050 0.000 0.849 54 E CB 0.564 30.325 29.700 0.102 0.000 0.797 54 E HN 0.401 nan 8.360 nan 0.000 0.482 55 V N -0.823 119.044 119.914 -0.077 0.000 3.074 55 V HA 0.412 4.533 4.120 0.001 0.000 0.314 55 V C 0.185 176.153 176.094 -0.211 0.000 1.117 55 V CA -1.577 60.577 62.300 -0.242 0.000 1.014 55 V CB 1.490 32.985 31.823 -0.546 0.000 1.057 55 V HN 0.133 nan 8.190 nan 0.000 0.438 56 I N -0.452 119.940 120.570 -0.296 0.000 2.932 56 I HA 0.146 4.317 4.170 0.001 0.000 0.295 56 I C 1.454 177.480 176.117 -0.152 0.000 1.227 56 I CA -0.001 61.134 61.300 -0.274 0.000 1.429 56 I CB 0.003 37.736 38.000 -0.444 0.000 1.339 56 I HN 0.760 nan 8.210 nan 0.000 0.589 57 K N 4.187 124.523 120.400 -0.107 0.000 2.059 57 K HA -0.167 4.154 4.320 0.001 0.000 0.212 57 K C 2.028 178.614 176.600 -0.024 0.000 1.050 57 K CA 2.012 58.272 56.287 -0.045 0.000 0.927 57 K CB -0.596 31.882 32.500 -0.036 0.000 0.714 57 K HN 1.006 nan 8.250 nan 0.000 0.447 58 G N 0.599 109.380 108.800 -0.031 0.000 2.442 58 G HA2 -0.269 3.692 3.960 0.001 0.000 0.219 58 G HA3 -0.269 3.692 3.960 0.001 0.000 0.219 58 G C 1.339 176.228 174.900 -0.019 0.000 1.141 58 G CA 0.502 45.601 45.100 -0.002 0.000 0.763 58 G HN 0.234 nan 8.290 nan 0.000 0.554 59 F N 0.966 120.766 119.950 -0.250 0.000 2.128 59 F HA 0.089 4.615 4.527 -0.001 0.000 0.295 59 F C 2.560 178.220 175.800 -0.233 0.000 1.100 59 F CA 1.817 59.584 58.000 -0.389 0.000 1.260 59 F CB -0.027 38.540 39.000 -0.721 0.000 1.009 59 F HN 0.264 nan 8.300 nan 0.000 0.476 60 E N 0.044 120.294 120.200 0.082 0.000 2.072 60 E HA -0.211 4.140 4.350 0.001 0.000 0.191 60 E C 2.021 178.691 176.600 0.116 0.000 0.985 60 E CA 1.428 57.936 56.400 0.180 0.000 0.801 60 E CB -0.125 29.690 29.700 0.191 0.000 0.750 60 E HN 0.544 nan 8.360 nan 0.000 0.452 61 E N -0.438 119.791 120.200 0.048 0.000 2.153 61 E HA -0.134 4.217 4.350 0.001 0.000 0.194 61 E C 1.993 178.603 176.600 0.016 0.000 0.988 61 E CA 0.747 57.167 56.400 0.033 0.000 0.811 61 E CB -0.120 29.590 29.700 0.016 0.000 0.746 61 E HN 0.368 nan 8.360 nan 0.000 0.466 62 G N 1.427 110.207 108.800 -0.033 0.000 2.414 62 G HA2 -0.229 3.731 3.960 0.001 0.000 0.215 62 G HA3 -0.229 3.731 3.960 0.001 0.000 0.215 62 G C 1.726 176.604 174.900 -0.038 0.000 1.188 62 G CA 0.805 45.868 45.100 -0.062 0.000 0.783 62 G HN 0.340 nan 8.290 nan 0.000 0.537 63 A N 1.204 123.996 122.820 -0.048 0.000 1.933 63 A HA 0.259 4.579 4.320 0.001 0.000 0.218 63 A C 2.790 180.439 177.584 0.108 0.000 1.175 63 A CA 2.209 54.274 52.037 0.047 0.000 0.628 63 A CB -0.772 18.361 19.000 0.222 0.000 0.814 63 A HN 0.831 nan 8.150 nan 0.000 0.444 64 A N 0.188 123.080 122.820 0.120 0.000 2.024 64 A HA -0.189 4.132 4.320 0.001 0.000 0.220 64 A C 2.017 179.702 177.584 0.169 0.000 1.164 64 A CA 1.618 53.730 52.037 0.125 0.000 0.643 64 A CB -0.541 18.512 19.000 0.089 0.000 0.806 64 A HN 0.813 nan 8.150 nan 0.000 0.451 65 Q N -1.477 118.414 119.800 0.151 0.000 2.246 65 Q HA 0.427 4.768 4.340 0.001 0.000 0.202 65 Q C 0.052 176.262 176.000 0.350 0.000 0.883 65 Q CA -0.212 55.714 55.803 0.204 0.000 0.952 65 Q CB -0.076 28.715 28.738 0.089 0.000 1.078 65 Q HN 0.590 nan 8.270 nan 0.000 0.493 66 M N 1.704 121.458 119.600 0.257 0.000 2.472 66 M HA 0.339 4.820 4.480 0.001 0.000 0.331 66 M C -0.316 175.887 176.300 -0.163 0.000 1.170 66 M CA -0.750 54.600 55.300 0.084 0.000 1.009 66 M CB 2.188 34.799 32.600 0.019 0.000 1.672 66 M HN 0.169 nan 8.290 nan 0.000 0.453 67 S N 1.665 117.098 115.700 -0.445 0.000 2.687 67 S HA 0.586 5.057 4.470 0.001 0.000 0.283 67 S C -0.463 173.941 174.600 -0.328 0.000 1.170 67 S CA -1.040 56.715 58.200 -0.741 0.000 1.008 67 S CB 1.093 63.749 63.200 -0.906 0.000 1.026 67 S HN 0.639 nan 8.310 nan 0.000 0.541 68 L N 2.128 123.187 121.223 -0.275 0.000 2.640 68 L HA 0.377 4.718 4.340 0.001 0.000 0.280 68 L C 1.398 178.205 176.870 -0.105 0.000 1.229 68 L CA 2.256 57.011 54.840 -0.143 0.000 0.919 68 L CB -0.674 41.316 42.059 -0.114 0.000 1.168 68 L HN 1.271 nan 8.230 nan 0.000 0.496 69 G N 2.377 111.141 108.800 -0.060 0.000 2.225 69 G HA2 -0.332 3.629 3.960 0.001 0.000 0.254 69 G HA3 -0.332 3.629 3.960 0.001 0.000 0.254 69 G C 0.413 175.295 174.900 -0.029 0.000 0.988 69 G CA 0.426 45.505 45.100 -0.034 0.000 0.625 69 G HN 0.851 nan 8.290 nan 0.000 0.527 70 Q N 0.318 120.088 119.800 -0.051 0.000 2.373 70 Q HA 0.525 4.865 4.340 0.001 0.000 0.255 70 Q C 0.335 176.331 176.000 -0.006 0.000 0.980 70 Q CA -0.293 55.489 55.803 -0.036 0.000 0.882 70 Q CB 0.400 29.102 28.738 -0.059 0.000 1.249 70 Q HN 0.502 nan 8.270 nan 0.000 0.438 71 R N 1.528 122.030 120.500 0.003 0.000 2.575 71 R HA 0.752 5.093 4.340 0.001 0.000 0.293 71 R C -2.032 174.277 176.300 0.014 0.000 0.983 71 R CA -0.255 55.856 56.100 0.019 0.000 0.887 71 R CB 1.700 32.015 30.300 0.025 0.000 1.184 71 R HN 0.661 nan 8.270 nan 0.000 0.445 72 A N 3.400 126.230 122.820 0.017 0.000 2.609 72 A HA 0.404 4.725 4.320 0.001 0.000 0.291 72 A C -1.694 175.904 177.584 0.023 0.000 1.096 72 A CA -0.896 51.150 52.037 0.015 0.000 0.684 72 A CB 1.753 20.758 19.000 0.008 0.000 1.282 72 A HN 0.678 nan 8.150 nan 0.000 0.412 73 K N 1.747 122.163 120.400 0.026 0.000 2.248 73 K HA 0.607 4.928 4.320 0.001 0.000 0.281 73 K C -1.317 175.308 176.600 0.042 0.000 1.054 73 K CA -0.298 56.012 56.287 0.038 0.000 0.903 73 K CB 0.249 32.765 32.500 0.027 0.000 1.077 73 K HN 0.607 nan 8.250 nan 0.000 0.474 74 L N 3.850 125.116 121.223 0.072 0.000 2.296 74 L HA 0.363 4.704 4.340 0.001 0.000 0.286 74 L C -0.301 176.638 176.870 0.115 0.000 1.023 74 L CA -0.908 53.978 54.840 0.076 0.000 0.812 74 L CB 1.787 43.879 42.059 0.055 0.000 1.223 74 L HN 0.613 nan 8.230 nan 0.000 0.421 75 T N 1.744 116.348 114.554 0.083 0.000 2.772 75 T HA 0.357 4.708 4.350 0.001 0.000 0.288 75 T C -0.380 174.375 174.700 0.092 0.000 0.994 75 T CA -0.299 61.850 62.100 0.082 0.000 0.951 75 T CB 0.639 69.537 68.868 0.050 0.000 0.933 75 T HN 0.556 nan 8.240 nan 0.000 0.447 76 C N 4.058 123.435 119.300 0.129 0.000 2.298 76 C HA 0.615 5.076 4.460 0.001 0.000 0.323 76 C C 1.295 176.339 174.990 0.091 0.000 1.284 76 C CA -1.172 57.917 59.018 0.119 0.000 1.577 76 C CB -0.128 27.726 27.740 0.189 0.000 2.249 76 C HN 0.991 nan 8.230 nan 0.000 0.497 77 T N 1.353 115.943 114.554 0.060 0.000 2.813 77 T HA 0.194 4.545 4.350 0.001 0.000 0.297 77 T C -1.737 172.991 174.700 0.046 0.000 1.036 77 T CA -0.889 61.240 62.100 0.048 0.000 1.044 77 T CB 0.407 69.295 68.868 0.033 0.000 0.993 77 T HN 0.374 nan 8.240 nan 0.000 0.535 78 P HA -0.183 nan 4.420 nan 0.000 0.216 78 P C 1.462 178.776 177.300 0.023 0.000 1.154 78 P CA 1.415 64.543 63.100 0.046 0.000 0.865 78 P CB -0.096 31.631 31.700 0.046 0.000 0.789 79 D N -0.309 120.100 120.400 0.016 0.000 2.265 79 D HA -0.110 4.531 4.640 0.001 0.000 0.208 79 D C 1.227 177.519 176.300 -0.013 0.000 0.977 79 D CA 1.419 55.422 54.000 0.004 0.000 0.871 79 D CB -0.645 40.160 40.800 0.007 0.000 0.925 79 D HN 0.222 nan 8.370 nan 0.000 0.485 80 V N -4.227 115.679 119.914 -0.014 0.000 3.214 80 V HA 0.752 4.873 4.120 0.001 0.000 0.330 80 V C 0.807 176.857 176.094 -0.073 0.000 1.403 80 V CA -0.074 62.207 62.300 -0.032 0.000 1.143 80 V CB -0.011 31.808 31.823 -0.007 0.000 1.098 80 V HN 0.356 nan 8.190 nan 0.000 0.463 81 A N -0.050 122.709 122.820 -0.103 0.000 2.677 81 A HA 0.636 4.957 4.320 0.001 0.000 0.197 81 A C 0.715 178.037 177.584 -0.435 0.000 1.471 81 A CA 0.091 51.983 52.037 -0.242 0.000 1.527 81 A CB -0.057 18.928 19.000 -0.024 0.000 1.695 81 A HN 0.235 nan 8.150 nan 0.000 0.557 82 Y N 1.045 121.360 120.300 0.025 0.000 2.507 82 Y HA 0.417 4.971 4.550 0.006 0.000 0.254 82 Y C 1.738 177.646 175.900 0.014 0.000 1.171 82 Y CA 0.152 58.262 58.100 0.017 0.000 1.238 82 Y CB -0.077 38.391 38.460 0.014 0.000 1.148 82 Y HN 0.972 nan 8.280 nan 0.000 0.525 83 G N 1.402 110.258 108.800 0.094 0.000 2.581 83 G HA2 -0.365 3.596 3.960 0.001 0.000 0.291 83 G HA3 -0.365 3.596 3.960 0.001 0.000 0.291 83 G C 1.363 176.304 174.900 0.067 0.000 1.277 83 G CA 0.473 45.612 45.100 0.064 0.000 0.959 83 G HN 0.552 nan 8.290 nan 0.000 0.554 84 A N -2.060 120.788 122.820 0.047 0.000 2.119 84 A HA 0.281 4.602 4.320 0.001 0.000 0.217 84 A C 2.484 180.089 177.584 0.034 0.000 1.153 84 A CA 2.618 54.675 52.037 0.035 0.000 0.692 84 A CB -0.499 18.515 19.000 0.023 0.000 0.799 84 A HN 1.094 nan 8.150 nan 0.000 0.458 85 T N -0.584 113.999 114.554 0.048 0.000 2.937 85 T HA 0.380 4.731 4.350 0.001 0.000 0.260 85 T C 1.302 176.023 174.700 0.035 0.000 1.051 85 T CA 1.088 63.211 62.100 0.038 0.000 1.141 85 T CB -0.476 68.422 68.868 0.050 0.000 0.879 85 T HN 1.435 nan 8.240 nan 0.000 0.459 86 G N 0.983 109.834 108.800 0.085 0.000 2.796 86 G HA2 -0.218 3.743 3.960 0.001 0.000 0.226 86 G HA3 -0.218 3.743 3.960 0.001 0.000 0.226 86 G C -0.599 174.289 174.900 -0.020 0.000 1.381 86 G CA -0.263 44.869 45.100 0.053 0.000 0.867 86 G HN 0.736 nan 8.290 nan 0.000 0.552 87 H N 1.030 119.888 119.070 -0.353 0.000 2.551 87 H HA 0.592 5.148 4.556 0.001 0.000 0.321 87 H C -2.211 172.946 175.328 -0.286 0.000 1.028 87 H CA -1.625 54.139 56.048 -0.472 0.000 1.215 87 H CB 1.272 30.430 29.762 -1.007 0.000 1.414 87 H HN 0.395 nan 8.280 nan 0.000 0.480 88 P HA -0.075 nan 4.420 nan 0.000 0.255 88 P C 0.802 177.910 177.300 -0.319 0.000 1.141 88 P CA 2.117 64.981 63.100 -0.392 0.000 0.767 88 P CB 0.151 31.624 31.700 -0.379 0.000 0.726 89 G N 1.758 110.449 108.800 -0.182 0.000 2.196 89 G HA2 -0.315 3.646 3.960 0.001 0.000 0.268 89 G HA3 -0.315 3.646 3.960 0.001 0.000 0.268 89 G C 0.689 175.535 174.900 -0.089 0.000 0.975 89 G CA 0.397 45.428 45.100 -0.115 0.000 0.648 89 G HN 0.452 nan 8.290 nan 0.000 0.538 90 V N -0.697 119.150 119.914 -0.111 0.000 3.177 90 V HA 0.405 4.525 4.120 0.001 0.000 0.219 90 V C 0.710 176.677 176.094 -0.212 0.000 1.344 90 V CA 0.675 62.908 62.300 -0.111 0.000 1.324 90 V CB 0.404 32.194 31.823 -0.055 0.000 1.165 90 V HN 0.217 nan 8.190 nan 0.000 0.510 91 I N 3.891 124.304 120.570 -0.261 0.000 2.382 91 I HA 0.448 4.619 4.170 0.001 0.000 0.286 91 I C -2.611 173.419 176.117 -0.146 0.000 1.002 91 I CA -2.504 58.629 61.300 -0.278 0.000 1.135 91 I CB 1.415 39.160 38.000 -0.424 0.000 1.288 91 I HN 0.160 nan 8.210 nan 0.000 0.448 92 P HA 0.350 nan 4.420 nan 0.000 0.276 92 P C -2.761 174.531 177.300 -0.013 0.000 1.261 92 P CA -1.780 61.292 63.100 -0.045 0.000 0.800 92 P CB -0.166 31.517 31.700 -0.029 0.000 1.066 93 P HA 0.016 nan 4.420 nan 0.000 0.267 93 P C 0.196 177.512 177.300 0.025 0.000 1.200 93 P CA 0.730 63.841 63.100 0.017 0.000 0.772 93 P CB -0.271 31.434 31.700 0.008 0.000 0.855 94 N N -0.140 118.583 118.700 0.038 0.000 2.721 94 N HA -0.212 4.529 4.740 0.001 0.000 0.249 94 N C -0.882 174.652 175.510 0.041 0.000 1.072 94 N CA 0.806 53.878 53.050 0.037 0.000 0.710 94 N CB -1.252 37.251 38.487 0.025 0.000 0.993 94 N HN 0.480 nan 8.380 nan 0.000 0.547 95 A N 0.060 122.913 122.820 0.055 0.000 2.289 95 A HA 0.550 4.871 4.320 0.001 0.000 0.298 95 A C 0.466 178.094 177.584 0.074 0.000 1.208 95 A CA -0.082 51.988 52.037 0.055 0.000 0.845 95 A CB 0.659 19.685 19.000 0.043 0.000 1.125 95 A HN 0.283 nan 8.150 nan 0.000 0.517 96 T N 3.718 118.309 114.554 0.062 0.000 2.780 96 T HA 0.477 4.827 4.350 0.001 0.000 0.294 96 T C -0.034 174.714 174.700 0.080 0.000 0.949 96 T CA 0.245 62.386 62.100 0.068 0.000 1.074 96 T CB -0.034 68.864 68.868 0.050 0.000 0.910 96 T HN 0.439 nan 8.240 nan 0.000 0.501 97 L N 4.091 125.377 121.223 0.105 0.000 2.334 97 L HA 0.606 4.947 4.340 0.001 0.000 0.273 97 L C -0.382 176.504 176.870 0.026 0.000 1.013 97 L CA -1.218 53.671 54.840 0.082 0.000 0.816 97 L CB 1.399 43.551 42.059 0.154 0.000 1.278 97 L HN 0.351 nan 8.230 nan 0.000 0.431 98 I N 2.299 122.801 120.570 -0.113 0.000 2.378 98 I HA 0.396 4.567 4.170 0.001 0.000 0.291 98 I C -0.784 175.182 176.117 -0.251 0.000 0.992 98 I CA -0.230 61.017 61.300 -0.088 0.000 1.154 98 I CB 1.360 39.319 38.000 -0.068 0.000 1.315 98 I HN 0.347 nan 8.210 nan 0.000 0.448 99 F N 3.765 123.749 119.950 0.056 0.000 2.507 99 F HA 0.273 4.799 4.527 -0.001 0.000 0.328 99 F C 0.402 176.220 175.800 0.029 0.000 1.136 99 F CA -0.847 57.195 58.000 0.070 0.000 0.930 99 F CB 1.531 40.594 39.000 0.104 0.000 1.166 99 F HN 0.335 nan 8.300 nan 0.000 0.436 100 D N 4.088 124.623 120.400 0.225 0.000 2.380 100 D HA 0.364 5.005 4.640 0.001 0.000 0.230 100 D C -1.072 175.341 176.300 0.188 0.000 1.154 100 D CA 0.104 54.186 54.000 0.136 0.000 0.859 100 D CB 1.087 41.932 40.800 0.074 0.000 1.045 100 D HN 0.199 nan 8.370 nan 0.000 0.495 101 V N 4.061 124.044 119.914 0.115 0.000 2.555 101 V HA 0.374 4.494 4.120 0.001 0.000 0.302 101 V C 0.019 176.165 176.094 0.086 0.000 1.038 101 V CA -0.860 61.500 62.300 0.100 0.000 0.887 101 V CB 1.880 33.628 31.823 -0.126 0.000 0.991 101 V HN 0.507 nan 8.190 nan 0.000 0.434 102 E N 3.588 123.875 120.200 0.146 0.000 2.185 102 E HA 0.403 4.754 4.350 0.001 0.000 0.261 102 E C -1.378 175.297 176.600 0.125 0.000 0.879 102 E CA -0.907 55.563 56.400 0.117 0.000 0.756 102 E CB 1.751 31.531 29.700 0.133 0.000 1.152 102 E HN 0.582 nan 8.360 nan 0.000 0.416 103 L N 6.843 128.108 121.223 0.070 0.000 2.385 103 L HA 0.183 4.523 4.340 0.001 0.000 0.285 103 L C 0.121 177.013 176.870 0.038 0.000 1.125 103 L CA 0.440 55.314 54.840 0.056 0.000 0.890 103 L CB 0.047 42.112 42.059 0.010 0.000 1.251 103 L HN 0.833 nan 8.230 nan 0.000 0.445 104 L N 3.134 124.391 121.223 0.058 0.000 2.095 104 L HA 0.122 4.462 4.340 0.001 0.000 0.204 104 L C 0.744 177.618 176.870 0.008 0.000 1.080 104 L CA 0.590 55.454 54.840 0.039 0.000 0.759 104 L CB -0.266 41.823 42.059 0.050 0.000 0.914 104 L HN 0.704 nan 8.230 nan 0.000 0.439 105 N N -1.457 117.240 118.700 -0.004 0.000 2.927 105 N HA 0.487 5.227 4.740 0.001 0.000 0.248 105 N C -1.818 173.667 175.510 -0.042 0.000 1.443 105 N CA -0.532 52.503 53.050 -0.024 0.000 0.870 105 N CB 1.395 39.869 38.487 -0.022 0.000 1.444 105 N HN -0.119 nan 8.380 nan 0.000 0.519 106 L N 1.497 122.691 121.223 -0.050 0.000 2.376 106 L HA 0.539 4.880 4.340 0.001 0.000 0.275 106 L C -0.248 176.586 176.870 -0.060 0.000 0.987 106 L CA -0.498 54.303 54.840 -0.066 0.000 0.828 106 L CB 1.744 43.769 42.059 -0.057 0.000 1.249 106 L HN 0.568 nan 8.230 nan 0.000 0.409 107 E N 0.000 120.155 120.200 -0.075 0.000 2.725 107 E HA 0.000 4.351 4.350 0.001 0.000 0.291 107 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 107 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440