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 3lhr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPDPEIFRQ RFRQFGYQDS PGPREAVSQL RELCRLWLRP ETHTKEQILE DATA SEQUENCE LVVLEQFVAI LPKELQTWVR DHHPENGEEA VTVLEDLESE LD 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.935 174.900 0.058 0.000 0.946 1 G CA 0.000 45.159 45.100 0.099 0.000 0.502 2 S N 0.483 116.202 115.700 0.031 0.000 2.560 2 S HA 0.376 4.846 4.470 -0.000 0.000 0.284 2 S C -1.106 173.388 174.600 -0.176 0.000 1.327 2 S CA -0.187 57.987 58.200 -0.044 0.000 1.055 2 S CB 1.128 64.341 63.200 0.023 0.000 0.868 2 S HN 0.273 nan 8.310 nan 0.000 0.506 3 P HA 0.102 nan 4.420 nan 0.000 0.236 3 P C 0.418 177.567 177.300 -0.252 0.000 1.177 3 P CA 0.358 63.086 63.100 -0.621 0.000 0.773 3 P CB 0.117 31.437 31.700 -0.633 0.000 0.878 4 D N -0.168 120.145 120.400 -0.145 0.000 2.149 4 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 4 D C -0.684 175.541 176.300 -0.124 0.000 0.972 4 D CA 1.327 55.224 54.000 -0.171 0.000 0.835 4 D CB -1.767 39.017 40.800 -0.027 0.000 0.966 4 D HN 0.232 nan 8.370 nan 0.000 0.476 5 P HA -0.124 nan 4.420 nan 0.000 0.216 5 P C 1.288 178.708 177.300 0.199 0.000 1.150 5 P CA 1.269 64.603 63.100 0.389 0.000 0.837 5 P CB 0.094 32.040 31.700 0.410 0.000 0.786 6 E N 0.088 120.336 120.200 0.081 0.000 2.118 6 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 6 E C 1.801 178.331 176.600 -0.117 0.000 0.992 6 E CA 1.269 57.665 56.400 -0.007 0.000 0.804 6 E CB -1.205 28.540 29.700 0.075 0.000 0.741 6 E HN 0.160 nan 8.360 nan 0.000 0.458 7 I N -0.346 120.094 120.570 -0.216 0.000 2.127 7 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 7 I C 1.819 177.781 176.117 -0.257 0.000 1.075 7 I CA 1.263 62.366 61.300 -0.328 0.000 1.334 7 I CB -0.361 37.295 38.000 -0.573 0.000 1.040 7 I HN 0.109 nan 8.210 nan 0.000 0.405 8 F N 0.369 120.335 119.950 0.027 0.000 2.206 8 F HA -0.071 4.456 4.527 -0.001 0.000 0.298 8 F C 2.627 178.414 175.800 -0.021 0.000 1.090 8 F CA 1.030 59.068 58.000 0.063 0.000 1.323 8 F CB -0.783 38.314 39.000 0.162 0.000 1.028 8 F HN -0.056 nan 8.300 nan 0.000 0.492 9 R N 0.623 121.033 120.500 -0.149 0.000 2.081 9 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 9 R C 2.023 178.164 176.300 -0.266 0.000 1.131 9 R CA 1.687 57.373 56.100 -0.689 0.000 0.960 9 R CB -0.308 29.170 30.300 -1.369 0.000 0.856 9 R HN 0.337 nan 8.270 nan 0.000 0.436 10 Q N -0.390 119.308 119.800 -0.170 0.000 2.167 10 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 10 Q C 2.130 178.126 176.000 -0.008 0.000 0.970 10 Q CA 1.390 57.135 55.803 -0.096 0.000 0.855 10 Q CB -0.073 28.618 28.738 -0.079 0.000 0.911 10 Q HN 0.129 nan 8.270 nan 0.000 0.438 11 R N 0.605 121.138 120.500 0.056 0.000 2.081 11 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 11 R C 1.809 178.242 176.300 0.221 0.000 1.131 11 R CA 1.287 57.471 56.100 0.140 0.000 0.960 11 R CB -0.744 29.665 30.300 0.182 0.000 0.856 11 R HN 0.236 nan 8.270 nan 0.000 0.436 12 F N 1.313 121.297 119.950 0.057 0.000 2.095 12 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 12 F C 1.690 177.537 175.800 0.079 0.000 1.104 12 F CA 1.659 59.701 58.000 0.070 0.000 1.232 12 F CB -0.210 38.838 39.000 0.079 0.000 0.987 12 F HN -0.035 nan 8.300 nan 0.000 0.475 13 R N 0.315 120.713 120.500 -0.171 0.000 2.189 13 R HA -0.042 4.298 4.340 -0.000 0.000 0.218 13 R C 1.983 178.219 176.300 -0.107 0.000 1.074 13 R CA 1.040 56.986 56.100 -0.257 0.000 0.991 13 R CB -0.832 29.351 30.300 -0.194 0.000 0.883 13 R HN 0.531 nan 8.270 nan 0.000 0.457 14 Q N -0.800 118.993 119.800 -0.012 0.000 2.384 14 Q HA 0.098 4.437 4.340 -0.000 0.000 0.207 14 Q C -0.094 175.940 176.000 0.057 0.000 0.904 14 Q CA -0.440 55.370 55.803 0.012 0.000 0.933 14 Q CB 0.208 28.954 28.738 0.013 0.000 1.077 14 Q HN 0.080 nan 8.270 nan 0.000 0.522 15 F N 1.563 121.499 119.950 -0.023 0.000 2.612 15 F HA 0.113 4.641 4.527 0.002 0.000 0.389 15 F C 0.674 176.475 175.800 0.001 0.000 1.055 15 F CA 0.253 58.256 58.000 0.005 0.000 1.232 15 F CB 0.491 39.515 39.000 0.041 0.000 1.044 15 F HN -0.136 nan 8.300 nan 0.000 0.560 16 G N 5.253 113.644 108.800 -0.683 0.000 2.400 16 G HA2 0.163 4.123 3.960 -0.000 0.000 0.333 16 G HA3 0.163 4.123 3.960 -0.000 0.000 0.333 16 G C -0.259 174.330 174.900 -0.519 0.000 1.143 16 G CA -0.591 44.260 45.100 -0.415 0.000 0.914 16 G HN 0.841 nan 8.290 nan 0.000 0.480 17 Y N 0.541 120.675 120.300 -0.275 0.000 2.241 17 Y HA -0.190 4.359 4.550 -0.001 0.000 0.286 17 Y C 2.643 178.442 175.900 -0.168 0.000 1.166 17 Y CA 1.993 59.997 58.100 -0.159 0.000 1.203 17 Y CB 0.349 38.769 38.460 -0.067 0.000 0.977 17 Y HN 0.431 nan 8.280 nan 0.000 0.529 18 Q N -0.208 119.502 119.800 -0.149 0.000 2.482 18 Q HA -0.080 4.260 4.340 -0.000 0.000 0.209 18 Q C 0.811 176.679 176.000 -0.220 0.000 0.961 18 Q CA 0.840 56.545 55.803 -0.162 0.000 0.945 18 Q CB -0.040 28.661 28.738 -0.062 0.000 1.012 18 Q HN 0.611 nan 8.270 nan 0.000 0.515 19 D N -0.191 119.998 120.400 -0.352 0.000 2.355 19 D HA 0.037 4.677 4.640 -0.000 0.000 0.218 19 D C 0.101 176.321 176.300 -0.134 0.000 1.004 19 D CA 0.349 54.170 54.000 -0.299 0.000 0.880 19 D CB 0.471 40.943 40.800 -0.547 0.000 0.911 19 D HN -0.091 nan 8.370 nan 0.000 0.528 20 S N 0.065 115.672 115.700 -0.155 0.000 2.600 20 S HA 0.371 4.841 4.470 -0.000 0.000 0.300 20 S C -2.042 172.478 174.600 -0.133 0.000 1.087 20 S CA -1.077 57.099 58.200 -0.041 0.000 0.965 20 S CB 2.589 65.815 63.200 0.044 0.000 1.089 20 S HN -0.084 nan 8.310 nan 0.000 0.496 21 P HA 0.256 nan 4.420 nan 0.000 0.249 21 P C 0.254 177.494 177.300 -0.101 0.000 1.229 21 P CA 0.288 63.342 63.100 -0.077 0.000 0.788 21 P CB -0.083 31.598 31.700 -0.032 0.000 1.072 22 G N 0.307 109.014 108.800 -0.155 0.000 2.338 22 G HA2 0.245 4.205 3.960 -0.000 0.000 0.295 22 G HA3 0.245 4.205 3.960 -0.000 0.000 0.295 22 G C -2.854 171.994 174.900 -0.086 0.000 1.461 22 G CA -0.760 44.274 45.100 -0.109 0.000 0.817 22 G HN -0.393 nan 8.290 nan 0.000 0.556 23 P HA -0.060 nan 4.420 nan 0.000 0.216 23 P C 1.690 179.054 177.300 0.107 0.000 1.153 23 P CA 0.863 64.056 63.100 0.155 0.000 0.844 23 P CB 0.181 32.013 31.700 0.220 0.000 0.787 24 R N 0.541 121.083 120.500 0.070 0.000 2.091 24 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 24 R C 1.970 178.298 176.300 0.048 0.000 1.136 24 R CA 1.747 57.880 56.100 0.056 0.000 0.959 24 R CB -0.362 29.962 30.300 0.040 0.000 0.856 24 R HN 0.065 nan 8.270 nan 0.000 0.437 25 E N 0.023 120.245 120.200 0.037 0.000 2.107 25 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 25 E C 1.827 178.467 176.600 0.067 0.000 0.982 25 E CA 1.187 57.610 56.400 0.037 0.000 0.809 25 E CB -0.145 29.572 29.700 0.027 0.000 0.756 25 E HN 0.468 nan 8.360 nan 0.000 0.459 26 A N 0.562 123.439 122.820 0.096 0.000 1.883 26 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 26 A C 2.448 180.126 177.584 0.155 0.000 1.186 26 A CA 1.572 53.743 52.037 0.225 0.000 0.624 26 A CB -0.828 18.309 19.000 0.228 0.000 0.822 26 A HN 0.162 nan 8.150 nan 0.000 0.444 27 V N -0.488 119.501 119.914 0.125 0.000 2.427 27 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 27 V C 2.792 178.910 176.094 0.040 0.000 1.051 27 V CA 2.150 64.510 62.300 0.099 0.000 1.048 27 V CB -0.598 31.284 31.823 0.099 0.000 0.666 27 V HN 0.680 nan 8.190 nan 0.000 0.456 28 S N -0.439 115.273 115.700 0.021 0.000 2.359 28 S HA -0.332 4.138 4.470 -0.000 0.000 0.224 28 S C 2.075 176.640 174.600 -0.058 0.000 1.035 28 S CA 2.386 60.580 58.200 -0.010 0.000 1.018 28 S CB -0.213 62.986 63.200 -0.003 0.000 0.876 28 S HN 0.626 nan 8.310 nan 0.000 0.448 29 Q N 0.810 120.541 119.800 -0.114 0.000 2.079 29 Q HA 0.081 4.421 4.340 -0.000 0.000 0.200 29 Q C 2.075 177.892 176.000 -0.305 0.000 0.974 29 Q CA 1.603 57.248 55.803 -0.263 0.000 0.840 29 Q CB -0.615 27.849 28.738 -0.458 0.000 0.898 29 Q HN 0.637 nan 8.270 nan 0.000 0.430 30 L N -0.016 121.054 121.223 -0.255 0.000 2.013 30 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 30 L C 2.618 179.522 176.870 0.056 0.000 1.073 30 L CA 1.769 56.617 54.840 0.014 0.000 0.753 30 L CB -0.469 41.706 42.059 0.193 0.000 0.890 30 L HN 0.250 nan 8.230 nan 0.000 0.432 31 R N -0.102 120.400 120.500 0.003 0.000 2.103 31 R HA -0.215 4.124 4.340 -0.000 0.000 0.242 31 R C 2.181 178.432 176.300 -0.082 0.000 1.142 31 R CA 1.807 57.886 56.100 -0.035 0.000 0.960 31 R CB -0.337 29.948 30.300 -0.025 0.000 0.858 31 R HN 0.504 nan 8.270 nan 0.000 0.439 32 E N 0.392 120.544 120.200 -0.080 0.000 2.072 32 E HA -0.117 4.232 4.350 -0.000 0.000 0.190 32 E C 2.086 178.634 176.600 -0.088 0.000 0.982 32 E CA 0.855 57.203 56.400 -0.085 0.000 0.803 32 E CB 0.007 29.662 29.700 -0.077 0.000 0.755 32 E HN 0.268 nan 8.360 nan 0.000 0.453 33 L N 0.421 121.605 121.223 -0.066 0.000 2.093 33 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 33 L C 2.770 179.588 176.870 -0.087 0.000 1.085 33 L CA 0.571 55.416 54.840 0.008 0.000 0.755 33 L CB -0.514 41.630 42.059 0.143 0.000 0.904 33 L HN 0.358 nan 8.230 nan 0.000 0.435 34 C N 0.909 120.011 119.300 -0.331 0.000 2.413 34 C HA -0.182 4.278 4.460 -0.000 0.000 0.276 34 C C 3.051 177.883 174.990 -0.262 0.000 1.236 34 C CA 1.055 59.703 59.018 -0.615 0.000 1.735 34 C CB -0.736 26.616 27.740 -0.646 0.000 2.031 34 C HN 0.427 nan 8.230 nan 0.000 0.474 35 R N 0.209 120.594 120.500 -0.191 0.000 2.127 35 R HA -0.073 4.266 4.340 -0.000 0.000 0.238 35 R C 2.172 178.383 176.300 -0.147 0.000 1.134 35 R CA 1.494 57.502 56.100 -0.153 0.000 0.975 35 R CB -0.436 29.788 30.300 -0.126 0.000 0.865 35 R HN 0.579 nan 8.270 nan 0.000 0.447 36 L N -0.942 120.189 121.223 -0.153 0.000 2.141 36 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 36 L C 2.287 179.027 176.870 -0.216 0.000 1.094 36 L CA 0.906 55.568 54.840 -0.296 0.000 0.763 36 L CB -0.396 41.449 42.059 -0.357 0.000 0.908 36 L HN 0.348 nan 8.230 nan 0.000 0.437 37 W N 0.786 121.997 121.300 -0.148 0.000 2.501 37 W HA -0.041 4.619 4.660 -0.000 0.000 0.309 37 W C 2.001 178.525 176.519 0.008 0.000 1.165 37 W CA 0.920 58.278 57.345 0.023 0.000 1.381 37 W CB -0.401 29.090 29.460 0.051 0.000 1.142 37 W HN -0.127 nan 8.180 nan 0.000 0.509 38 L N 0.993 122.024 121.223 -0.320 0.000 2.418 38 L HA 0.142 4.482 4.340 -0.000 0.000 0.218 38 L C 0.783 177.596 176.870 -0.094 0.000 1.125 38 L CA 0.433 54.960 54.840 -0.522 0.000 0.835 38 L CB -0.581 41.141 42.059 -0.562 0.000 0.953 38 L HN -0.121 nan 8.230 nan 0.000 0.454 39 R N -0.459 120.008 120.500 -0.054 0.000 3.092 39 R HA -0.168 4.172 4.340 -0.000 0.000 0.245 39 R C -1.847 174.433 176.300 -0.033 0.000 0.881 39 R CA -0.021 56.055 56.100 -0.039 0.000 0.614 39 R CB -1.091 29.177 30.300 -0.053 0.000 1.128 39 R HN 0.248 nan 8.270 nan 0.000 0.483 40 P HA -0.134 nan 4.420 nan 0.000 0.222 40 P C 0.463 177.718 177.300 -0.075 0.000 1.147 40 P CA 1.148 64.215 63.100 -0.055 0.000 0.790 40 P CB 0.260 31.917 31.700 -0.072 0.000 0.780 41 E N -0.304 119.837 120.200 -0.099 0.000 2.204 41 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 41 E C 1.802 178.324 176.600 -0.129 0.000 0.989 41 E CA 1.885 58.225 56.400 -0.100 0.000 0.824 41 E CB -1.225 28.416 29.700 -0.099 0.000 0.756 41 E HN 0.424 nan 8.360 nan 0.000 0.477 42 T N -3.373 111.057 114.554 -0.207 0.000 2.975 42 T HA 0.146 4.495 4.350 -0.000 0.000 0.257 42 T C 0.261 174.749 174.700 -0.354 0.000 1.003 42 T CA -0.327 61.599 62.100 -0.289 0.000 0.932 42 T CB -0.120 68.541 68.868 -0.346 0.000 1.087 42 T HN 0.055 nan 8.240 nan 0.000 0.512 43 H N 1.963 120.990 119.070 -0.072 0.000 2.499 43 H HA 0.577 5.133 4.556 -0.001 0.000 0.340 43 H C 0.552 175.838 175.328 -0.070 0.000 1.148 43 H CA -0.501 55.503 56.048 -0.073 0.000 1.215 43 H CB 1.685 31.387 29.762 -0.101 0.000 1.529 43 H HN 0.267 nan 8.280 nan 0.000 0.510 44 T N -1.200 113.407 114.554 0.089 0.000 2.788 44 T HA 0.080 4.430 4.350 -0.000 0.000 0.287 44 T C 1.443 176.144 174.700 0.001 0.000 1.007 44 T CA -0.847 61.267 62.100 0.024 0.000 1.005 44 T CB 1.111 69.986 68.868 0.012 0.000 1.012 44 T HN 0.630 nan 8.240 nan 0.000 0.530 45 K N 0.120 120.510 120.400 -0.017 0.000 2.044 45 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 45 K C 2.125 178.699 176.600 -0.042 0.000 1.049 45 K CA 1.978 58.245 56.287 -0.033 0.000 0.927 45 K CB -0.206 32.278 32.500 -0.026 0.000 0.713 45 K HN 0.655 nan 8.250 nan 0.000 0.443 46 E N 0.530 120.711 120.200 -0.031 0.000 2.077 46 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 46 E C 2.040 178.608 176.600 -0.054 0.000 0.989 46 E CA 1.242 57.622 56.400 -0.035 0.000 0.800 46 E CB -0.051 29.636 29.700 -0.022 0.000 0.746 46 E HN 0.332 nan 8.360 nan 0.000 0.452 47 Q N -0.097 119.671 119.800 -0.054 0.000 2.084 47 Q HA -0.103 4.236 4.340 -0.000 0.000 0.202 47 Q C 2.251 178.123 176.000 -0.214 0.000 0.978 47 Q CA 1.029 56.770 55.803 -0.104 0.000 0.844 47 Q CB -0.139 28.572 28.738 -0.044 0.000 0.898 47 Q HN 0.335 nan 8.270 nan 0.000 0.426 48 I N 0.559 121.014 120.570 -0.192 0.000 2.179 48 I HA -0.313 3.856 4.170 -0.000 0.000 0.242 48 I C 2.123 178.112 176.117 -0.213 0.000 1.088 48 I CA 1.201 62.346 61.300 -0.258 0.000 1.357 48 I CB -0.279 37.610 38.000 -0.185 0.000 1.051 48 I HN 0.230 nan 8.210 nan 0.000 0.409 49 L N 0.051 121.197 121.223 -0.128 0.000 2.131 49 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 49 L C 2.584 179.417 176.870 -0.062 0.000 1.092 49 L CA 1.022 55.814 54.840 -0.080 0.000 0.759 49 L CB -0.629 41.402 42.059 -0.047 0.000 0.903 49 L HN 0.222 nan 8.230 nan 0.000 0.435 50 E N 0.359 120.514 120.200 -0.076 0.000 2.110 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 50 E C 2.331 178.911 176.600 -0.033 0.000 0.988 50 E CA 1.164 57.534 56.400 -0.050 0.000 0.804 50 E CB -0.162 29.503 29.700 -0.058 0.000 0.745 50 E HN 0.508 nan 8.360 nan 0.000 0.458 51 L N -0.029 121.130 121.223 -0.106 0.000 2.109 51 L HA -0.123 4.216 4.340 -0.000 0.000 0.207 51 L C 2.492 179.410 176.870 0.080 0.000 1.086 51 L CA 0.476 55.282 54.840 -0.057 0.000 0.760 51 L CB -0.330 41.529 42.059 -0.333 0.000 0.910 51 L HN -0.024 nan 8.230 nan 0.000 0.437 52 V N -0.649 119.257 119.914 -0.014 0.000 2.343 52 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 52 V C 2.438 178.634 176.094 0.169 0.000 1.051 52 V CA 1.479 63.858 62.300 0.131 0.000 1.036 52 V CB -0.203 31.651 31.823 0.052 0.000 0.654 52 V HN 0.187 nan 8.190 nan 0.000 0.451 53 V N -0.139 119.838 119.914 0.105 0.000 2.343 53 V HA -0.253 3.866 4.120 -0.000 0.000 0.247 53 V C 2.389 178.588 176.094 0.175 0.000 1.051 53 V CA 2.172 64.540 62.300 0.113 0.000 1.036 53 V CB -0.625 31.229 31.823 0.052 0.000 0.654 53 V HN 0.544 nan 8.190 nan 0.000 0.451 54 L N 0.582 121.910 121.223 0.175 0.000 2.017 54 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 54 L C 2.473 179.511 176.870 0.279 0.000 1.073 54 L CA 2.516 57.496 54.840 0.234 0.000 0.745 54 L CB -0.866 41.312 42.059 0.197 0.000 0.894 54 L HN 0.503 nan 8.230 nan 0.000 0.432 55 E N -1.061 119.312 120.200 0.290 0.000 2.085 55 E HA -0.337 4.013 4.350 -0.000 0.000 0.194 55 E C 2.166 178.873 176.600 0.178 0.000 0.994 55 E CA 1.529 58.076 56.400 0.245 0.000 0.801 55 E CB -0.129 29.768 29.700 0.330 0.000 0.743 55 E HN 0.627 nan 8.360 nan 0.000 0.453 56 Q N -0.172 119.745 119.800 0.196 0.000 2.123 56 Q HA -0.128 4.211 4.340 -0.000 0.000 0.199 56 Q C 1.798 177.892 176.000 0.156 0.000 0.966 56 Q CA 1.383 57.276 55.803 0.150 0.000 0.845 56 Q CB -0.532 28.293 28.738 0.145 0.000 0.907 56 Q HN 0.400 nan 8.270 nan 0.000 0.439 57 F N -0.413 119.576 119.950 0.064 0.000 2.095 57 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 57 F C 1.739 177.567 175.800 0.047 0.000 1.104 57 F CA 1.395 59.424 58.000 0.050 0.000 1.232 57 F CB -0.457 38.573 39.000 0.050 0.000 0.987 57 F HN -0.031 nan 8.300 nan 0.000 0.475 58 V N 0.453 120.330 119.914 -0.062 0.000 2.427 58 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 58 V C 2.741 178.751 176.094 -0.141 0.000 1.051 58 V CA 1.533 63.737 62.300 -0.160 0.000 1.048 58 V CB -1.518 30.314 31.823 0.014 0.000 0.666 58 V HN 0.476 nan 8.190 nan 0.000 0.456 59 A N 0.780 123.564 122.820 -0.059 0.000 2.019 59 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 59 A C 2.063 179.602 177.584 -0.074 0.000 1.164 59 A CA 1.901 53.910 52.037 -0.047 0.000 0.644 59 A CB -0.575 18.423 19.000 -0.004 0.000 0.805 59 A HN 0.730 nan 8.150 nan 0.000 0.449 60 I N -3.096 117.408 120.570 -0.111 0.000 3.793 60 I HA 0.277 4.447 4.170 -0.000 0.000 0.315 60 I C 0.064 176.087 176.117 -0.156 0.000 1.275 60 I CA -0.280 60.958 61.300 -0.104 0.000 1.214 60 I CB -0.240 37.727 38.000 -0.054 0.000 1.018 60 I HN 0.009 nan 8.210 nan 0.000 0.439 61 L N 3.767 124.848 121.223 -0.238 0.000 2.456 61 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 61 L C -1.736 175.065 176.870 -0.116 0.000 1.189 61 L CA -1.642 53.066 54.840 -0.220 0.000 0.846 61 L CB -0.055 41.845 42.059 -0.266 0.000 1.111 61 L HN 0.027 nan 8.230 nan 0.000 0.475 62 P HA -0.048 nan 4.420 nan 0.000 0.269 62 P C 0.185 177.460 177.300 -0.041 0.000 1.217 62 P CA -0.244 62.823 63.100 -0.054 0.000 0.783 62 P CB 0.674 32.347 31.700 -0.045 0.000 0.898 63 K N 1.559 121.943 120.400 -0.026 0.000 2.034 63 K HA -0.239 4.080 4.320 -0.000 0.000 0.214 63 K C 1.574 178.178 176.600 0.007 0.000 1.051 63 K CA 1.787 58.067 56.287 -0.013 0.000 0.931 63 K CB -0.128 32.367 32.500 -0.009 0.000 0.715 63 K HN 0.340 nan 8.250 nan 0.000 0.446 64 E N 0.694 120.903 120.200 0.015 0.000 2.107 64 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 64 E C 2.241 178.895 176.600 0.091 0.000 0.982 64 E CA 0.843 57.274 56.400 0.052 0.000 0.809 64 E CB -0.172 29.553 29.700 0.043 0.000 0.756 64 E HN 0.413 nan 8.360 nan 0.000 0.459 65 L N 0.849 122.095 121.223 0.037 0.000 2.083 65 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 65 L C 2.850 179.768 176.870 0.080 0.000 1.083 65 L CA 1.249 56.118 54.840 0.047 0.000 0.752 65 L CB -0.454 41.582 42.059 -0.039 0.000 0.899 65 L HN 0.165 nan 8.230 nan 0.000 0.433 66 Q N -0.162 119.646 119.800 0.014 0.000 2.061 66 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 66 Q C 2.093 178.115 176.000 0.036 0.000 0.984 66 Q CA 2.469 58.268 55.803 -0.008 0.000 0.846 66 Q CB -0.015 28.700 28.738 -0.039 0.000 0.902 66 Q HN 0.438 nan 8.270 nan 0.000 0.421 67 T N 0.526 115.114 114.554 0.056 0.000 2.746 67 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 67 T C 1.109 175.857 174.700 0.081 0.000 1.039 67 T CA 1.213 63.343 62.100 0.050 0.000 1.142 67 T CB -0.562 68.339 68.868 0.055 0.000 0.866 67 T HN 0.502 nan 8.240 nan 0.000 0.444 68 W N 1.810 123.109 121.300 -0.002 0.000 2.317 68 W HA -0.209 4.451 4.660 -0.000 0.000 0.318 68 W C 1.947 178.518 176.519 0.085 0.000 1.227 68 W CA 1.074 58.445 57.345 0.044 0.000 1.269 68 W CB -0.765 28.694 29.460 -0.003 0.000 1.155 68 W HN 0.079 nan 8.180 nan 0.000 0.484 69 V N 1.365 121.426 119.914 0.245 0.000 2.307 69 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 69 V C 2.716 178.830 176.094 0.033 0.000 1.045 69 V CA 2.002 64.394 62.300 0.153 0.000 1.024 69 V CB -0.923 30.989 31.823 0.148 0.000 0.651 69 V HN 0.109 nan 8.190 nan 0.000 0.449 70 R N 0.044 120.534 120.500 -0.016 0.000 2.096 70 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 70 R C 1.981 178.072 176.300 -0.348 0.000 1.139 70 R CA 2.044 58.077 56.100 -0.111 0.000 0.952 70 R CB -0.509 29.746 30.300 -0.075 0.000 0.854 70 R HN 0.527 nan 8.270 nan 0.000 0.436 71 D N -0.914 119.292 120.400 -0.324 0.000 2.350 71 D HA -0.085 4.555 4.640 -0.000 0.000 0.216 71 D C 1.097 176.999 176.300 -0.663 0.000 0.968 71 D CA 1.102 54.797 54.000 -0.507 0.000 0.894 71 D CB -0.082 40.505 40.800 -0.356 0.000 0.909 71 D HN 0.373 nan 8.370 nan 0.000 0.520 72 H N -0.394 118.381 119.070 -0.491 0.000 2.539 72 H HA 0.088 4.644 4.556 -0.000 0.000 0.269 72 H C -0.052 175.198 175.328 -0.130 0.000 0.980 72 H CA 0.035 55.925 56.048 -0.265 0.000 1.152 72 H CB -0.179 29.489 29.762 -0.156 0.000 1.407 72 H HN 0.155 nan 8.280 nan 0.000 0.564 73 H N -0.507 118.604 119.070 0.069 0.000 2.527 73 H HA -0.115 4.441 4.556 -0.001 0.000 0.321 73 H C -2.229 173.157 175.328 0.097 0.000 1.092 73 H CA 0.317 56.404 56.048 0.066 0.000 1.118 73 H CB -1.720 28.059 29.762 0.028 0.000 1.536 73 H HN 0.458 nan 8.280 nan 0.000 0.407 74 P HA 0.015 nan 4.420 nan 0.000 0.267 74 P C 0.628 178.023 177.300 0.158 0.000 1.200 74 P CA 0.306 63.501 63.100 0.159 0.000 0.772 74 P CB 0.931 32.722 31.700 0.152 0.000 0.855 75 E N 0.938 121.215 120.200 0.128 0.000 2.452 75 E HA -0.002 4.348 4.350 -0.000 0.000 0.197 75 E C 0.355 177.004 176.600 0.082 0.000 1.022 75 E CA 0.213 56.682 56.400 0.114 0.000 0.890 75 E CB 0.214 29.974 29.700 0.099 0.000 0.918 75 E HN 0.619 nan 8.360 nan 0.000 0.496 76 N N -3.469 115.277 118.700 0.076 0.000 3.106 76 N HA 0.175 4.915 4.740 -0.000 0.000 0.253 76 N C 0.698 176.233 175.510 0.042 0.000 1.506 76 N CA -0.356 52.721 53.050 0.046 0.000 0.876 76 N CB 0.248 38.743 38.487 0.012 0.000 1.452 76 N HN -0.127 nan 8.380 nan 0.000 0.542 77 G N -0.582 108.215 108.800 -0.005 0.000 2.402 77 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.216 77 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.216 77 G C 0.815 175.637 174.900 -0.130 0.000 1.162 77 G CA 0.598 45.643 45.100 -0.091 0.000 0.777 77 G HN 0.595 nan 8.290 nan 0.000 0.539 78 E N 0.999 121.153 120.200 -0.078 0.000 2.058 78 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 78 E C 2.340 178.928 176.600 -0.020 0.000 0.997 78 E CA 0.991 57.355 56.400 -0.059 0.000 0.801 78 E CB -0.369 29.312 29.700 -0.032 0.000 0.746 78 E HN 0.583 nan 8.360 nan 0.000 0.450 79 E N 0.601 120.809 120.200 0.013 0.000 2.085 79 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 79 E C 2.067 178.712 176.600 0.074 0.000 0.994 79 E CA 1.001 57.431 56.400 0.050 0.000 0.801 79 E CB -0.129 29.614 29.700 0.072 0.000 0.743 79 E HN 0.207 nan 8.360 nan 0.000 0.453 80 A N 0.953 123.829 122.820 0.092 0.000 1.908 80 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 80 A C 2.496 180.183 177.584 0.171 0.000 1.181 80 A CA 1.346 53.493 52.037 0.183 0.000 0.627 80 A CB -0.672 18.517 19.000 0.315 0.000 0.818 80 A HN 0.126 nan 8.150 nan 0.000 0.445 81 V N -0.456 119.477 119.914 0.031 0.000 2.358 81 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 81 V C 2.729 178.848 176.094 0.042 0.000 1.047 81 V CA 2.414 64.722 62.300 0.013 0.000 1.035 81 V CB -1.174 30.587 31.823 -0.103 0.000 0.658 81 V HN 0.611 nan 8.190 nan 0.000 0.452 82 T N -0.042 114.532 114.554 0.032 0.000 2.788 82 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 82 T C 1.961 176.690 174.700 0.049 0.000 1.044 82 T CA 1.549 63.670 62.100 0.035 0.000 1.139 82 T CB -0.214 68.676 68.868 0.037 0.000 0.867 82 T HN 0.276 nan 8.240 nan 0.000 0.454 83 V N 1.425 121.379 119.914 0.067 0.000 2.287 83 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 83 V C 2.452 178.580 176.094 0.057 0.000 1.053 83 V CA 1.600 63.935 62.300 0.057 0.000 1.027 83 V CB -0.623 31.226 31.823 0.043 0.000 0.646 83 V HN 0.437 nan 8.190 nan 0.000 0.447 84 L N -0.615 120.646 121.223 0.063 0.000 2.072 84 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 84 L C 2.570 179.419 176.870 -0.034 0.000 1.079 84 L CA 1.565 56.406 54.840 0.002 0.000 0.752 84 L CB -0.636 41.467 42.059 0.072 0.000 0.906 84 L HN 0.346 nan 8.230 nan 0.000 0.436 85 E N 0.126 120.327 120.200 0.001 0.000 2.085 85 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 85 E C 1.735 178.325 176.600 -0.017 0.000 0.994 85 E CA 1.468 57.862 56.400 -0.010 0.000 0.801 85 E CB -0.083 29.618 29.700 0.003 0.000 0.743 85 E HN 0.461 nan 8.360 nan 0.000 0.453 86 D N 0.566 120.967 120.400 0.002 0.000 2.117 86 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 86 D C 1.968 178.253 176.300 -0.025 0.000 0.987 86 D CA 0.590 54.600 54.000 0.017 0.000 0.829 86 D CB -0.262 40.578 40.800 0.067 0.000 0.961 86 D HN 0.069 nan 8.370 nan 0.000 0.460 87 L N 1.300 122.462 121.223 -0.100 0.000 2.017 87 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 87 L C 2.134 178.867 176.870 -0.229 0.000 1.073 87 L CA 1.867 56.535 54.840 -0.286 0.000 0.745 87 L CB -0.613 41.029 42.059 -0.695 0.000 0.894 87 L HN -0.048 nan 8.230 nan 0.000 0.432 88 E N -0.948 119.150 120.200 -0.170 0.000 2.086 88 E HA -0.320 4.030 4.350 -0.000 0.000 0.200 88 E C 2.284 178.833 176.600 -0.085 0.000 1.012 88 E CA 1.818 58.147 56.400 -0.119 0.000 0.812 88 E CB -0.320 29.333 29.700 -0.077 0.000 0.743 88 E HN 0.627 nan 8.360 nan 0.000 0.453 89 S N -0.199 115.465 115.700 -0.061 0.000 2.368 89 S HA -0.207 4.262 4.470 -0.000 0.000 0.225 89 S C 1.885 176.465 174.600 -0.034 0.000 1.030 89 S CA 1.595 59.774 58.200 -0.035 0.000 0.999 89 S CB -0.266 62.925 63.200 -0.015 0.000 0.844 89 S HN 0.345 nan 8.310 nan 0.000 0.459 90 E N -0.066 120.108 120.200 -0.043 0.000 2.274 90 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 90 E C 1.708 178.275 176.600 -0.055 0.000 0.996 90 E CA 0.734 57.114 56.400 -0.033 0.000 0.840 90 E CB -0.047 29.649 29.700 -0.007 0.000 0.772 90 E HN 0.551 nan 8.360 nan 0.000 0.491 91 L N 0.568 121.737 121.223 -0.089 0.000 2.477 91 L HA 0.052 4.392 4.340 -0.000 0.000 0.220 91 L C 0.388 177.223 176.870 -0.057 0.000 1.106 91 L CA -0.069 54.719 54.840 -0.086 0.000 0.851 91 L CB 0.091 42.074 42.059 -0.126 0.000 0.994 91 L HN -0.023 nan 8.230 nan 0.000 0.462 92 D N 0.000 120.371 120.400 -0.048 0.000 6.856 92 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 92 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 92 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 92 D HN 0.000 nan 8.370 nan 0.000 0.683