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 1vh5_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRKITL EALNAMGEGN MVGFLDIRFE HIGDDTLEAT MPVDSRTKQP DATA SEQUENCE FGLLHGGASV VLAESIGSVA GYLCTEGEQK VVGLEINANH VRSAREGRVR DATA SEQUENCE GVCKPLHLGS RHQVWQIEIF DEKGRLCCSS RLTTAILE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.530 174.600 -0.117 0.000 1.055 0 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 0 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 1 L N 6.483 127.642 121.223 -0.107 0.000 2.325 1 L HA 0.520 4.865 4.340 0.009 0.000 0.284 1 L C 1.029 177.758 176.870 -0.235 0.000 1.089 1 L CA 0.216 54.967 54.840 -0.148 0.000 0.836 1 L CB 0.183 42.216 42.059 -0.044 0.000 1.184 1 L HN 0.753 nan 8.230 nan 0.000 0.444 2 I N 0.932 121.212 120.570 -0.483 0.000 3.228 2 I HA 0.186 4.361 4.170 0.009 0.000 0.279 2 I C 0.166 176.089 176.117 -0.323 0.000 1.221 2 I CA -0.463 60.560 61.300 -0.460 0.000 1.458 2 I CB -0.239 37.412 38.000 -0.582 0.000 1.105 2 I HN 0.426 nan 8.210 nan 0.000 0.445 3 W N 2.658 123.969 121.300 0.019 0.000 2.170 3 W HA 0.321 4.985 4.660 0.007 0.000 0.336 3 W C 1.054 177.555 176.519 -0.030 0.000 1.283 3 W CA -0.818 56.526 57.345 -0.003 0.000 1.224 3 W CB 0.529 29.977 29.460 -0.020 0.000 1.132 3 W HN -0.173 nan 8.180 nan 0.000 0.571 4 K N 1.379 121.900 120.400 0.201 0.000 2.402 4 K HA 0.222 4.547 4.320 0.009 0.000 0.204 4 K C 0.200 176.810 176.600 0.017 0.000 1.056 4 K CA 0.001 56.329 56.287 0.069 0.000 1.069 4 K CB 0.648 33.162 32.500 0.023 0.000 0.888 4 K HN 0.400 nan 8.250 nan 0.000 0.546 5 R N 0.737 121.242 120.500 0.009 0.000 2.807 5 R HA 0.364 4.710 4.340 0.009 0.000 0.276 5 R C -0.770 175.500 176.300 -0.050 0.000 0.979 5 R CA -0.815 55.246 56.100 -0.065 0.000 0.928 5 R CB 2.059 32.246 30.300 -0.188 0.000 1.191 5 R HN -0.171 nan 8.270 nan 0.000 0.471 6 K N 1.617 121.984 120.400 -0.054 0.000 2.156 6 K HA 0.490 4.815 4.320 0.009 0.000 0.271 6 K C -0.988 175.554 176.600 -0.097 0.000 0.995 6 K CA -0.513 55.735 56.287 -0.065 0.000 0.890 6 K CB 1.161 33.639 32.500 -0.036 0.000 1.073 6 K HN 0.333 nan 8.250 nan 0.000 0.454 7 I N 1.405 121.890 120.570 -0.142 0.000 2.775 7 I HA 0.100 4.275 4.170 0.009 0.000 0.295 7 I C -0.493 175.528 176.117 -0.160 0.000 1.287 7 I CA -0.177 61.034 61.300 -0.148 0.000 1.029 7 I CB 2.318 40.205 38.000 -0.188 0.000 1.282 7 I HN 0.721 nan 8.210 nan 0.000 0.426 8 T N 3.909 118.389 114.554 -0.123 0.000 2.874 8 T HA 0.410 4.765 4.350 0.009 0.000 0.281 8 T C 1.349 175.971 174.700 -0.130 0.000 0.994 8 T CA -0.594 61.440 62.100 -0.110 0.000 1.015 8 T CB 0.946 69.771 68.868 -0.071 0.000 1.028 8 T HN 0.559 nan 8.240 nan 0.000 0.523 9 L N 0.313 121.475 121.223 -0.101 0.000 2.079 9 L HA -0.096 4.249 4.340 0.009 0.000 0.210 9 L C 3.028 179.867 176.870 -0.053 0.000 1.081 9 L CA 1.978 56.775 54.840 -0.073 0.000 0.752 9 L CB -0.593 41.456 42.059 -0.016 0.000 0.896 9 L HN 0.931 nan 8.230 nan 0.000 0.433 10 E N 0.551 120.724 120.200 -0.045 0.000 2.077 10 E HA -0.246 4.110 4.350 0.009 0.000 0.193 10 E C 2.193 178.762 176.600 -0.051 0.000 0.989 10 E CA 1.241 57.621 56.400 -0.034 0.000 0.800 10 E CB -0.006 29.677 29.700 -0.029 0.000 0.746 10 E HN 0.446 nan 8.360 nan 0.000 0.452 11 A N 1.337 124.113 122.820 -0.073 0.000 1.898 11 A HA -0.101 4.224 4.320 0.009 0.000 0.216 11 A C 2.263 179.772 177.584 -0.126 0.000 1.181 11 A CA 1.025 53.010 52.037 -0.087 0.000 0.620 11 A CB -0.618 18.331 19.000 -0.085 0.000 0.819 11 A HN 0.325 nan 8.150 nan 0.000 0.442 12 L N -0.181 120.929 121.223 -0.188 0.000 2.012 12 L HA -0.224 4.121 4.340 0.009 0.000 0.210 12 L C 2.229 178.996 176.870 -0.171 0.000 1.073 12 L CA 1.422 56.069 54.840 -0.321 0.000 0.748 12 L CB -0.692 41.019 42.059 -0.580 0.000 0.891 12 L HN 0.401 nan 8.230 nan 0.000 0.431 13 N N 0.124 118.806 118.700 -0.031 0.000 2.309 13 N HA -0.118 4.627 4.740 0.009 0.000 0.182 13 N C 1.783 177.304 175.510 0.017 0.000 1.018 13 N CA 1.320 54.413 53.050 0.071 0.000 0.876 13 N CB -0.111 38.424 38.487 0.081 0.000 0.972 13 N HN 0.313 nan 8.380 nan 0.000 0.434 14 A N 0.928 123.733 122.820 -0.025 0.000 2.015 14 A HA -0.037 4.288 4.320 0.009 0.000 0.219 14 A C 2.240 179.802 177.584 -0.036 0.000 1.163 14 A CA 0.765 52.782 52.037 -0.032 0.000 0.646 14 A CB -0.369 18.606 19.000 -0.042 0.000 0.806 14 A HN 0.190 nan 8.150 nan 0.000 0.448 15 M N -0.617 118.954 119.600 -0.048 0.000 2.202 15 M HA -0.119 4.366 4.480 0.009 0.000 0.262 15 M C 2.050 178.339 176.300 -0.018 0.000 1.063 15 M CA 1.456 56.724 55.300 -0.055 0.000 1.097 15 M CB -0.376 32.168 32.600 -0.094 0.000 1.382 15 M HN 0.483 nan 8.290 nan 0.000 0.413 16 G N -0.147 108.662 108.800 0.015 0.000 2.813 16 G HA2 -0.014 3.951 3.960 0.009 0.000 0.209 16 G HA3 -0.014 3.951 3.960 0.009 0.000 0.209 16 G C 0.079 174.979 174.900 0.001 0.000 1.150 16 G CA -0.209 44.911 45.100 0.033 0.000 0.785 16 G HN 0.420 nan 8.290 nan 0.000 0.535 17 E N 0.313 120.498 120.200 -0.025 0.000 2.351 17 E HA 0.364 4.719 4.350 0.009 0.000 0.266 17 E C 1.201 177.772 176.600 -0.049 0.000 1.031 17 E CA 0.452 56.813 56.400 -0.064 0.000 0.911 17 E CB 0.535 30.200 29.700 -0.058 0.000 0.986 17 E HN 0.228 nan 8.360 nan 0.000 0.446 18 G N 3.443 112.182 108.800 -0.102 0.000 2.143 18 G HA2 -0.295 3.671 3.960 0.009 0.000 0.249 18 G HA3 -0.295 3.671 3.960 0.009 0.000 0.249 18 G C -0.020 175.017 174.900 0.229 0.000 0.981 18 G CA 0.610 45.720 45.100 0.017 0.000 0.665 18 G HN 0.697 nan 8.290 nan 0.000 0.528 19 N N -2.400 116.427 118.700 0.212 0.000 3.229 19 N HA 0.664 5.409 4.740 0.009 0.000 0.315 19 N C 1.210 176.911 175.510 0.318 0.000 1.520 19 N CA -0.326 52.876 53.050 0.253 0.000 0.769 19 N CB 0.218 38.771 38.487 0.109 0.000 1.766 19 N HN -0.011 nan 8.380 nan 0.000 0.618 20 M N 0.011 119.718 119.600 0.178 0.000 2.108 20 M HA -0.124 4.361 4.480 0.009 0.000 0.261 20 M C 0.839 177.221 176.300 0.136 0.000 1.066 20 M CA 1.657 57.044 55.300 0.144 0.000 1.107 20 M CB -0.192 32.435 32.600 0.045 0.000 1.356 20 M HN 0.452 nan 8.290 nan 0.000 0.406 21 V N 0.426 120.396 119.914 0.093 0.000 2.287 21 V HA -0.248 3.877 4.120 0.009 0.000 0.248 21 V C 2.559 178.683 176.094 0.049 0.000 1.053 21 V CA 2.269 64.606 62.300 0.060 0.000 1.027 21 V CB -1.571 30.295 31.823 0.072 0.000 0.646 21 V HN 0.746 nan 8.190 nan 0.000 0.447 22 G N -1.455 107.370 108.800 0.041 0.000 2.418 22 G HA2 -0.238 3.727 3.960 0.009 0.000 0.217 22 G HA3 -0.238 3.727 3.960 0.009 0.000 0.217 22 G C 1.519 176.377 174.900 -0.070 0.000 1.158 22 G CA 0.664 45.736 45.100 -0.047 0.000 0.771 22 G HN 0.475 nan 8.290 nan 0.000 0.545 23 F N 0.402 120.343 119.950 -0.015 0.000 2.293 23 F HA 0.154 4.687 4.527 0.009 0.000 0.300 23 F C 2.195 177.981 175.800 -0.023 0.000 1.086 23 F CA 0.661 58.650 58.000 -0.019 0.000 1.375 23 F CB 0.117 39.104 39.000 -0.021 0.000 1.045 23 F HN 0.013 nan 8.300 nan 0.000 0.516 24 L N -0.463 120.842 121.223 0.137 0.000 2.611 24 L HA 0.048 4.394 4.340 0.009 0.000 0.229 24 L C 0.283 177.163 176.870 0.018 0.000 1.137 24 L CA 0.117 54.994 54.840 0.060 0.000 0.901 24 L CB -0.550 41.528 42.059 0.032 0.000 1.098 24 L HN 0.070 nan 8.230 nan 0.000 0.456 25 D N 1.204 121.606 120.400 0.004 0.000 2.751 25 D HA -0.235 4.411 4.640 0.009 0.000 0.233 25 D C 0.086 176.364 176.300 -0.036 0.000 1.149 25 D CA 0.516 54.504 54.000 -0.021 0.000 0.682 25 D CB -0.940 39.849 40.800 -0.018 0.000 1.068 25 D HN 0.271 nan 8.370 nan 0.000 0.429 26 I N 0.576 121.117 120.570 -0.048 0.000 2.533 26 I HA 0.085 4.260 4.170 0.009 0.000 0.284 26 I C 1.089 177.128 176.117 -0.130 0.000 1.109 26 I CA 0.223 61.456 61.300 -0.111 0.000 1.412 26 I CB 0.763 38.683 38.000 -0.134 0.000 1.396 26 I HN 0.062 nan 8.210 nan 0.000 0.543 27 R N 6.928 127.325 120.500 -0.172 0.000 2.483 27 R HA 0.396 4.741 4.340 0.009 0.000 0.303 27 R C -1.397 174.802 176.300 -0.169 0.000 0.987 27 R CA -0.675 55.367 56.100 -0.097 0.000 0.881 27 R CB 0.976 31.256 30.300 -0.033 0.000 1.177 27 R HN 0.302 nan 8.270 nan 0.000 0.451 28 F N 2.987 122.928 119.950 -0.015 0.000 2.495 28 F HA 0.133 4.664 4.527 0.008 0.000 0.365 28 F C 1.345 177.146 175.800 0.001 0.000 1.090 28 F CA 0.447 58.438 58.000 -0.014 0.000 1.235 28 F CB 1.246 40.217 39.000 -0.047 0.000 1.119 28 F HN 0.626 nan 8.300 nan 0.000 0.562 29 E N 0.415 120.719 120.200 0.173 0.000 2.474 29 E HA 0.035 4.390 4.350 0.009 0.000 0.215 29 E C -0.208 176.512 176.600 0.201 0.000 0.867 29 E CA 0.074 56.557 56.400 0.139 0.000 1.135 29 E CB 0.821 30.575 29.700 0.090 0.000 1.147 29 E HN 0.475 nan 8.360 nan 0.000 0.534 30 H N 0.050 119.178 119.070 0.097 0.000 3.026 30 H HA 0.349 4.910 4.556 0.008 0.000 0.352 30 H C -1.563 173.825 175.328 0.100 0.000 1.090 30 H CA -0.472 55.626 56.048 0.083 0.000 1.268 30 H CB 1.200 31.009 29.762 0.077 0.000 1.816 30 H HN -0.065 nan 8.280 nan 0.000 0.518 31 I N 4.767 125.052 120.570 -0.475 0.000 2.371 31 I HA 0.294 4.469 4.170 0.009 0.000 0.282 31 I C 1.002 176.881 176.117 -0.396 0.000 1.031 31 I CA -0.466 60.645 61.300 -0.315 0.000 1.180 31 I CB 1.400 39.233 38.000 -0.278 0.000 1.336 31 I HN 0.526 nan 8.210 nan 0.000 0.467 32 G N 3.177 111.926 108.800 -0.086 0.000 2.557 32 G HA2 0.143 4.108 3.960 0.009 0.000 0.292 32 G HA3 0.143 4.108 3.960 0.009 0.000 0.292 32 G C 0.695 175.787 174.900 0.319 0.000 1.237 32 G CA -0.276 44.912 45.100 0.146 0.000 0.978 32 G HN 0.698 nan 8.290 nan 0.000 0.498 33 D N -1.140 119.379 120.400 0.197 0.000 2.219 33 D HA -0.086 4.559 4.640 0.009 0.000 0.205 33 D C 0.869 177.069 176.300 -0.166 0.000 0.970 33 D CA 1.521 55.581 54.000 0.100 0.000 0.851 33 D CB 0.024 40.841 40.800 0.028 0.000 0.943 33 D HN 0.414 nan 8.370 nan 0.000 0.488 34 D N -1.847 118.513 120.400 -0.068 0.000 2.636 34 D HA 0.145 4.790 4.640 0.009 0.000 0.270 34 D C -0.552 175.777 176.300 0.048 0.000 1.430 34 D CA -0.473 53.404 54.000 -0.206 0.000 0.796 34 D CB 0.026 40.739 40.800 -0.145 0.000 1.117 34 D HN -0.065 nan 8.370 nan 0.000 0.480 35 T N 0.381 115.112 114.554 0.295 0.000 2.923 35 T HA 0.562 4.917 4.350 0.009 0.000 0.311 35 T C -1.724 173.283 174.700 0.512 0.000 1.183 35 T CA -0.642 61.690 62.100 0.386 0.000 1.020 35 T CB 2.229 71.276 68.868 0.298 0.000 1.165 35 T HN 0.076 nan 8.240 nan 0.000 0.482 36 L N 2.304 123.781 121.223 0.423 0.000 2.410 36 L HA 0.662 5.007 4.340 0.009 0.000 0.270 36 L C -1.151 175.882 176.870 0.271 0.000 0.983 36 L CA -0.275 54.752 54.840 0.313 0.000 0.822 36 L CB 1.794 43.993 42.059 0.232 0.000 1.285 36 L HN 0.676 nan 8.230 nan 0.000 0.409 37 E N 3.702 124.059 120.200 0.261 0.000 2.248 37 E HA 0.832 5.187 4.350 0.009 0.000 0.267 37 E C -1.356 175.301 176.600 0.096 0.000 0.877 37 E CA -0.986 55.526 56.400 0.186 0.000 0.759 37 E CB 2.217 32.036 29.700 0.199 0.000 1.182 37 E HN 0.733 nan 8.360 nan 0.000 0.418 38 A N 1.561 124.343 122.820 -0.063 0.000 2.515 38 A HA 0.778 5.103 4.320 0.009 0.000 0.296 38 A C -0.434 177.063 177.584 -0.145 0.000 1.094 38 A CA -0.698 51.185 52.037 -0.257 0.000 0.718 38 A CB 1.752 20.275 19.000 -0.795 0.000 1.307 38 A HN 0.572 nan 8.150 nan 0.000 0.408 39 T N -1.198 113.276 114.554 -0.133 0.000 2.940 39 T HA 0.798 5.153 4.350 0.009 0.000 0.288 39 T C -0.307 174.344 174.700 -0.082 0.000 1.045 39 T CA -0.620 61.440 62.100 -0.067 0.000 1.018 39 T CB 1.534 70.386 68.868 -0.026 0.000 1.151 39 T HN 1.110 nan 8.240 nan 0.000 0.529 40 M N 1.798 121.373 119.600 -0.042 0.000 2.413 40 M HA 0.451 4.936 4.480 0.009 0.000 0.287 40 M C -3.003 173.290 176.300 -0.012 0.000 1.186 40 M CA -1.984 53.294 55.300 -0.036 0.000 0.927 40 M CB 2.706 35.284 32.600 -0.037 0.000 1.715 40 M HN 0.462 nan 8.290 nan 0.000 0.478 41 P HA 0.217 nan 4.420 nan 0.000 0.277 41 P C -1.093 176.211 177.300 0.007 0.000 1.240 41 P CA -0.355 62.745 63.100 0.001 0.000 0.798 41 P CB 1.020 32.721 31.700 0.001 0.000 0.979 42 V N 3.460 123.381 119.914 0.011 0.000 2.304 42 V HA 0.285 4.410 4.120 0.009 0.000 0.262 42 V C 0.356 176.458 176.094 0.014 0.000 1.061 42 V CA 0.238 62.547 62.300 0.016 0.000 0.872 42 V CB -0.239 31.596 31.823 0.019 0.000 1.077 42 V HN 0.774 nan 8.190 nan 0.000 0.480 43 D N 2.507 122.915 120.400 0.013 0.000 2.921 43 D HA 0.173 4.819 4.640 0.009 0.000 0.329 43 D C 1.174 177.479 176.300 0.008 0.000 1.293 43 D CA 0.149 54.154 54.000 0.010 0.000 0.964 43 D CB 0.739 41.544 40.800 0.008 0.000 1.435 43 D HN 0.222 nan 8.370 nan 0.000 0.548 44 S N -0.898 114.805 115.700 0.005 0.000 2.465 44 S HA -0.166 4.309 4.470 0.009 0.000 0.241 44 S C 1.412 176.012 174.600 -0.001 0.000 1.000 44 S CA 0.814 59.014 58.200 -0.000 0.000 0.964 44 S CB -0.518 62.681 63.200 -0.003 0.000 0.763 44 S HN 0.484 nan 8.310 nan 0.000 0.512 45 R N 0.863 121.366 120.500 0.005 0.000 2.240 45 R HA 0.084 4.430 4.340 0.009 0.000 0.203 45 R C 1.516 177.809 176.300 -0.011 0.000 1.011 45 R CA 1.346 57.447 56.100 0.002 0.000 1.007 45 R CB -0.128 30.185 30.300 0.021 0.000 0.911 45 R HN 0.745 nan 8.270 nan 0.000 0.468 46 T N -3.128 111.427 114.554 0.001 0.000 3.144 46 T HA 0.282 4.637 4.350 0.009 0.000 0.290 46 T C 0.249 174.980 174.700 0.052 0.000 0.966 46 T CA -0.527 61.577 62.100 0.007 0.000 0.907 46 T CB 0.458 69.332 68.868 0.010 0.000 1.152 46 T HN -0.137 nan 8.240 nan 0.000 0.532 47 K N 1.974 122.403 120.400 0.049 0.000 2.098 47 K HA 0.524 4.849 4.320 0.009 0.000 0.261 47 K C 0.072 176.735 176.600 0.105 0.000 0.987 47 K CA -0.806 55.519 56.287 0.063 0.000 0.916 47 K CB 1.073 33.587 32.500 0.023 0.000 1.039 47 K HN 0.297 nan 8.250 nan 0.000 0.455 48 Q N 1.064 120.911 119.800 0.079 0.000 2.222 48 Q HA 0.245 4.590 4.340 0.009 0.000 0.211 48 Q C -2.201 173.732 176.000 -0.111 0.000 1.013 48 Q CA -1.492 54.326 55.803 0.025 0.000 0.993 48 Q CB -0.334 28.329 28.738 -0.124 0.000 1.151 48 Q HN 0.199 nan 8.270 nan 0.000 0.544 49 P HA -0.033 nan 4.420 nan 0.000 0.231 49 P C -0.633 176.180 177.300 -0.812 0.000 1.158 49 P CA 1.034 63.769 63.100 -0.608 0.000 0.763 49 P CB 0.071 31.268 31.700 -0.838 0.000 0.805 50 F N -2.111 117.826 119.950 -0.022 0.000 2.647 50 F HA 0.447 4.978 4.527 0.007 0.000 0.300 50 F C 1.688 177.477 175.800 -0.017 0.000 1.106 50 F CA 0.123 58.111 58.000 -0.021 0.000 1.313 50 F CB -0.182 38.800 39.000 -0.030 0.000 1.007 50 F HN -0.052 nan 8.300 nan 0.000 0.536 51 G N 0.577 109.408 108.800 0.051 0.000 2.175 51 G HA2 -0.253 3.712 3.960 0.009 0.000 0.244 51 G HA3 -0.253 3.712 3.960 0.009 0.000 0.244 51 G C 0.019 174.945 174.900 0.044 0.000 0.982 51 G CA -0.244 44.880 45.100 0.040 0.000 0.641 51 G HN 0.256 nan 8.290 nan 0.000 0.527 52 L N 0.334 121.591 121.223 0.057 0.000 2.344 52 L HA 0.699 5.044 4.340 0.009 0.000 0.272 52 L C 0.900 177.786 176.870 0.026 0.000 1.035 52 L CA -1.435 53.427 54.840 0.036 0.000 0.807 52 L CB 1.357 43.435 42.059 0.032 0.000 1.237 52 L HN 0.122 nan 8.230 nan 0.000 0.442 53 L N 2.388 123.622 121.223 0.018 0.000 2.601 53 L HA -0.043 4.302 4.340 0.009 0.000 0.277 53 L C 0.409 177.291 176.870 0.020 0.000 1.219 53 L CA 0.655 55.510 54.840 0.026 0.000 0.915 53 L CB -0.341 41.727 42.059 0.016 0.000 1.160 53 L HN 0.413 nan 8.230 nan 0.000 0.494 54 H N 4.171 123.214 119.070 -0.045 0.000 2.886 54 H HA 0.063 4.622 4.556 0.006 0.000 0.329 54 H C 1.121 176.382 175.328 -0.112 0.000 1.044 54 H CA 0.863 56.873 56.048 -0.064 0.000 1.456 54 H CB 1.358 31.097 29.762 -0.037 0.000 1.464 54 H HN 0.881 nan 8.280 nan 0.000 0.573 55 G N 3.406 112.122 108.800 -0.140 0.000 2.432 55 G HA2 -0.250 3.716 3.960 0.009 0.000 0.219 55 G HA3 -0.250 3.716 3.960 0.009 0.000 0.219 55 G C 1.675 176.675 174.900 0.168 0.000 1.135 55 G CA 0.556 45.480 45.100 -0.294 0.000 0.767 55 G HN 0.708 nan 8.290 nan 0.000 0.550 56 G N 1.033 110.081 108.800 0.413 0.000 2.422 56 G HA2 0.057 4.023 3.960 0.009 0.000 0.218 56 G HA3 0.057 4.023 3.960 0.009 0.000 0.218 56 G C 2.013 176.962 174.900 0.081 0.000 1.146 56 G CA 1.404 46.638 45.100 0.224 0.000 0.769 56 G HN 0.608 nan 8.290 nan 0.000 0.547 57 A N 0.899 123.753 122.820 0.056 0.000 1.933 57 A HA 0.001 4.326 4.320 0.009 0.000 0.218 57 A C 2.696 180.304 177.584 0.040 0.000 1.175 57 A CA 2.216 54.260 52.037 0.012 0.000 0.628 57 A CB -0.614 18.395 19.000 0.014 0.000 0.814 57 A HN 0.305 nan 8.150 nan 0.000 0.444 58 S N -0.396 115.349 115.700 0.074 0.000 2.370 58 S HA -0.147 4.328 4.470 0.009 0.000 0.226 58 S C 1.852 176.499 174.600 0.079 0.000 1.033 58 S CA 1.550 59.797 58.200 0.079 0.000 1.011 58 S CB -0.466 62.809 63.200 0.126 0.000 0.852 58 S HN 0.368 nan 8.310 nan 0.000 0.457 59 V N 1.366 121.344 119.914 0.106 0.000 2.427 59 V HA -0.099 4.026 4.120 0.009 0.000 0.248 59 V C 2.283 178.405 176.094 0.047 0.000 1.051 59 V CA 1.125 63.474 62.300 0.082 0.000 1.048 59 V CB -0.728 31.154 31.823 0.099 0.000 0.666 59 V HN 0.328 nan 8.190 nan 0.000 0.456 60 V N -0.037 119.895 119.914 0.031 0.000 2.287 60 V HA -0.268 3.858 4.120 0.009 0.000 0.248 60 V C 2.405 178.501 176.094 0.004 0.000 1.053 60 V CA 2.215 64.522 62.300 0.011 0.000 1.027 60 V CB -0.632 31.187 31.823 -0.007 0.000 0.646 60 V HN 0.521 nan 8.190 nan 0.000 0.447 61 L N 0.870 122.092 121.223 -0.003 0.000 2.017 61 L HA -0.098 4.247 4.340 0.009 0.000 0.208 61 L C 2.461 179.322 176.870 -0.016 0.000 1.073 61 L CA 2.460 57.283 54.840 -0.029 0.000 0.745 61 L CB -1.076 40.966 42.059 -0.029 0.000 0.894 61 L HN 0.220 nan 8.230 nan 0.000 0.432 62 A N -0.811 122.017 122.820 0.014 0.000 1.883 62 A HA -0.289 4.037 4.320 0.009 0.000 0.217 62 A C 2.345 179.949 177.584 0.033 0.000 1.186 62 A CA 1.923 53.978 52.037 0.031 0.000 0.624 62 A CB -0.822 18.206 19.000 0.045 0.000 0.822 62 A HN 0.619 nan 8.150 nan 0.000 0.444 63 E N -0.293 119.928 120.200 0.034 0.000 2.106 63 E HA -0.117 4.238 4.350 0.009 0.000 0.192 63 E C 2.142 178.758 176.600 0.027 0.000 0.984 63 E CA 1.194 57.615 56.400 0.036 0.000 0.806 63 E CB -0.066 29.658 29.700 0.039 0.000 0.750 63 E HN 0.559 nan 8.360 nan 0.000 0.458 64 S N 0.279 115.995 115.700 0.027 0.000 2.368 64 S HA -0.139 4.336 4.470 0.009 0.000 0.225 64 S C 1.895 176.566 174.600 0.119 0.000 1.030 64 S CA 1.171 59.404 58.200 0.056 0.000 0.999 64 S CB -0.185 63.030 63.200 0.025 0.000 0.844 64 S HN 0.294 nan 8.310 nan 0.000 0.459 65 I N 1.254 121.864 120.570 0.067 0.000 2.233 65 I HA -0.068 4.108 4.170 0.009 0.000 0.243 65 I C 2.751 178.856 176.117 -0.020 0.000 1.093 65 I CA 1.166 62.542 61.300 0.127 0.000 1.380 65 I CB -0.908 37.125 38.000 0.055 0.000 1.067 65 I HN 0.354 nan 8.210 nan 0.000 0.413 66 G N 0.688 109.432 108.800 -0.092 0.000 2.432 66 G HA2 -0.260 3.705 3.960 0.009 0.000 0.219 66 G HA3 -0.260 3.705 3.960 0.009 0.000 0.219 66 G C 1.826 176.514 174.900 -0.354 0.000 1.135 66 G CA 1.107 46.021 45.100 -0.310 0.000 0.767 66 G HN 0.507 nan 8.290 nan 0.000 0.550 67 S N 0.814 116.442 115.700 -0.120 0.000 2.368 67 S HA -0.155 4.320 4.470 0.009 0.000 0.224 67 S C 2.536 177.097 174.600 -0.065 0.000 1.029 67 S CA 1.886 60.051 58.200 -0.057 0.000 0.988 67 S CB -0.852 62.347 63.200 -0.001 0.000 0.838 67 S HN 0.724 nan 8.310 nan 0.000 0.462 68 V N 1.009 120.878 119.914 -0.076 0.000 2.358 68 V HA 0.079 4.205 4.120 0.009 0.000 0.246 68 V C 2.795 178.807 176.094 -0.137 0.000 1.047 68 V CA 1.424 63.666 62.300 -0.096 0.000 1.035 68 V CB -1.852 29.849 31.823 -0.204 0.000 0.658 68 V HN 0.555 nan 8.190 nan 0.000 0.452 69 A N 1.514 124.159 122.820 -0.293 0.000 1.892 69 A HA -0.074 4.251 4.320 0.009 0.000 0.218 69 A C 2.447 179.917 177.584 -0.191 0.000 1.188 69 A CA 2.561 54.371 52.037 -0.379 0.000 0.631 69 A CB -1.695 16.779 19.000 -0.875 0.000 0.822 69 A HN 0.796 nan 8.150 nan 0.000 0.447 70 G N -1.717 106.906 108.800 -0.295 0.000 2.446 70 G HA2 -0.304 3.661 3.960 0.009 0.000 0.217 70 G HA3 -0.304 3.661 3.960 0.009 0.000 0.217 70 G C 1.562 176.619 174.900 0.261 0.000 1.168 70 G CA 1.351 46.607 45.100 0.261 0.000 0.771 70 G HN 0.645 nan 8.290 nan 0.000 0.551 71 Y N 1.264 121.592 120.300 0.046 0.000 2.165 71 Y HA -0.051 4.504 4.550 0.008 0.000 0.286 71 Y C 2.419 178.353 175.900 0.057 0.000 1.155 71 Y CA 1.391 59.511 58.100 0.033 0.000 1.164 71 Y CB -0.290 38.150 38.460 -0.034 0.000 0.978 71 Y HN 0.110 nan 8.280 nan 0.000 0.513 72 L N -0.958 120.228 121.223 -0.061 0.000 2.456 72 L HA -0.190 4.155 4.340 0.009 0.000 0.224 72 L C 1.585 178.553 176.870 0.163 0.000 1.148 72 L CA 0.559 55.340 54.840 -0.098 0.000 0.825 72 L CB -0.498 41.458 42.059 -0.171 0.000 0.937 72 L HN 0.350 nan 8.230 nan 0.000 0.450 73 C N -0.828 118.618 119.300 0.244 0.000 2.855 73 C HA 0.148 4.613 4.460 0.009 0.000 0.279 73 C C 1.583 176.621 174.990 0.080 0.000 1.270 73 C CA -0.210 58.941 59.018 0.222 0.000 1.702 73 C CB -1.111 26.819 27.740 0.316 0.000 1.949 73 C HN 0.516 nan 8.230 nan 0.000 0.618 74 T N -0.874 113.673 114.554 -0.010 0.000 2.922 74 T HA 0.669 5.024 4.350 0.009 0.000 0.281 74 T C -0.749 173.888 174.700 -0.104 0.000 1.005 74 T CA -0.408 61.667 62.100 -0.040 0.000 0.982 74 T CB 1.603 70.463 68.868 -0.014 0.000 1.158 74 T HN 0.544 nan 8.240 nan 0.000 0.566 75 E N -0.822 119.339 120.200 -0.065 0.000 2.408 75 E HA 0.571 4.926 4.350 0.009 0.000 0.275 75 E C 0.507 177.090 176.600 -0.029 0.000 0.935 75 E CA -0.946 55.418 56.400 -0.059 0.000 0.775 75 E CB 1.181 30.863 29.700 -0.030 0.000 1.277 75 E HN 1.215 nan 8.360 nan 0.000 0.455 76 G N 2.149 110.936 108.800 -0.021 0.000 2.611 76 G HA2 -0.347 3.618 3.960 0.009 0.000 0.301 76 G HA3 -0.347 3.618 3.960 0.009 0.000 0.301 76 G C 0.415 175.334 174.900 0.032 0.000 1.233 76 G CA 0.533 45.637 45.100 0.007 0.000 0.993 76 G HN 0.625 nan 8.290 nan 0.000 0.553 77 E N 1.724 121.948 120.200 0.039 0.000 2.476 77 E HA 0.105 4.460 4.350 0.009 0.000 0.191 77 E C 1.405 178.047 176.600 0.071 0.000 1.064 77 E CA 0.282 56.717 56.400 0.057 0.000 0.866 77 E CB 0.008 29.733 29.700 0.042 0.000 0.952 77 E HN 0.647 nan 8.360 nan 0.000 0.492 78 Q N 0.836 120.673 119.800 0.063 0.000 2.432 78 Q HA 0.173 4.518 4.340 0.009 0.000 0.264 78 Q C -0.003 176.077 176.000 0.132 0.000 1.035 78 Q CA 0.815 56.664 55.803 0.076 0.000 0.908 78 Q CB 0.815 29.584 28.738 0.051 0.000 1.280 78 Q HN -0.070 nan 8.270 nan 0.000 0.455 79 K N -0.137 120.345 120.400 0.137 0.000 2.469 79 K HA 0.603 4.928 4.320 0.009 0.000 0.268 79 K C -1.328 175.369 176.600 0.161 0.000 1.027 79 K CA -0.804 55.598 56.287 0.191 0.000 0.893 79 K CB 1.935 34.516 32.500 0.134 0.000 1.460 79 K HN 0.457 nan 8.250 nan 0.000 0.449 80 V N -1.521 118.498 119.914 0.175 0.000 2.815 80 V HA 0.828 4.953 4.120 0.009 0.000 0.314 80 V C -0.618 175.546 176.094 0.116 0.000 1.064 80 V CA -0.748 61.645 62.300 0.154 0.000 0.952 80 V CB 1.550 33.490 31.823 0.194 0.000 1.020 80 V HN 0.544 nan 8.190 nan 0.000 0.439 81 V N 0.739 120.720 119.914 0.111 0.000 2.656 81 V HA 0.953 5.078 4.120 0.009 0.000 0.307 81 V C 0.428 176.584 176.094 0.103 0.000 1.051 81 V CA 0.040 62.393 62.300 0.088 0.000 0.893 81 V CB 1.164 33.028 31.823 0.068 0.000 0.999 81 V HN 1.484 nan 8.190 nan 0.000 0.426 82 G N 3.124 111.979 108.800 0.090 0.000 2.378 82 G HA2 0.468 4.434 3.960 0.009 0.000 0.255 82 G HA3 0.468 4.434 3.960 0.009 0.000 0.255 82 G C 0.184 175.135 174.900 0.085 0.000 1.270 82 G CA -0.394 44.765 45.100 0.099 0.000 0.876 82 G HN 0.908 nan 8.290 nan 0.000 0.521 83 L N 0.841 122.121 121.223 0.095 0.000 2.347 83 L HA 0.375 4.720 4.340 0.009 0.000 0.196 83 L C 0.891 177.800 176.870 0.065 0.000 1.072 83 L CA 0.462 55.346 54.840 0.074 0.000 0.817 83 L CB 0.172 42.277 42.059 0.077 0.000 1.029 83 L HN 0.529 nan 8.230 nan 0.000 0.478 84 E N -0.137 120.109 120.200 0.077 0.000 2.331 84 E HA 0.604 4.959 4.350 0.009 0.000 0.275 84 E C -1.515 175.130 176.600 0.074 0.000 0.895 84 E CA -0.451 55.988 56.400 0.064 0.000 0.753 84 E CB 2.733 32.466 29.700 0.056 0.000 1.216 84 E HN 0.095 nan 8.360 nan 0.000 0.434 85 I N 3.344 123.950 120.570 0.059 0.000 2.686 85 I HA 0.583 4.758 4.170 0.009 0.000 0.295 85 I C -1.839 174.300 176.117 0.038 0.000 1.114 85 I CA -0.659 60.676 61.300 0.060 0.000 1.038 85 I CB 1.598 39.634 38.000 0.061 0.000 1.238 85 I HN 0.772 nan 8.210 nan 0.000 0.420 86 N N 5.653 124.370 118.700 0.028 0.000 2.357 86 N HA 0.896 5.641 4.740 0.009 0.000 0.284 86 N C -1.671 173.823 175.510 -0.028 0.000 1.236 86 N CA -0.690 52.358 53.050 -0.002 0.000 0.774 86 N CB 2.303 40.788 38.487 -0.003 0.000 1.534 86 N HN 0.703 nan 8.380 nan 0.000 0.478 87 A N 0.795 123.561 122.820 -0.090 0.000 2.517 87 A HA 0.618 4.943 4.320 0.009 0.000 0.297 87 A C -1.668 175.734 177.584 -0.303 0.000 1.050 87 A CA -0.874 51.064 52.037 -0.165 0.000 0.694 87 A CB 0.804 19.703 19.000 -0.168 0.000 1.277 87 A HN 0.764 nan 8.150 nan 0.000 0.400 88 N N 1.922 120.476 118.700 -0.244 0.000 2.425 88 N HA 0.462 5.207 4.740 0.009 0.000 0.268 88 N C -1.134 174.244 175.510 -0.220 0.000 0.991 88 N CA -0.446 52.466 53.050 -0.231 0.000 0.931 88 N CB 0.748 39.173 38.487 -0.104 0.000 1.130 88 N HN 0.591 nan 8.380 nan 0.000 0.493 89 H N 1.682 120.744 119.070 -0.014 0.000 2.705 89 H HA 0.145 4.706 4.556 0.008 0.000 0.291 89 H C 0.910 176.225 175.328 -0.021 0.000 1.085 89 H CA -0.353 55.684 56.048 -0.018 0.000 1.357 89 H CB 0.769 30.524 29.762 -0.012 0.000 1.419 89 H HN 0.428 nan 8.280 nan 0.000 0.462 90 V N 1.175 121.137 119.914 0.079 0.000 3.612 90 V HA 0.362 4.487 4.120 0.009 0.000 0.268 90 V C 0.753 176.864 176.094 0.028 0.000 1.365 90 V CA 0.061 62.382 62.300 0.035 0.000 1.044 90 V CB 0.482 32.307 31.823 0.004 0.000 0.820 90 V HN 0.496 nan 8.190 nan 0.000 0.444 91 R N 1.077 121.595 120.500 0.029 0.000 2.604 91 R HA 0.523 4.868 4.340 0.009 0.000 0.270 91 R C -0.493 175.816 176.300 0.015 0.000 1.052 91 R CA 0.352 56.464 56.100 0.020 0.000 0.902 91 R CB 2.227 32.539 30.300 0.020 0.000 1.233 91 R HN 0.478 nan 8.270 nan 0.000 0.455 92 S N 2.146 117.850 115.700 0.008 0.000 2.603 92 S HA 0.740 5.215 4.470 0.009 0.000 0.268 92 S C -0.168 174.438 174.600 0.010 0.000 1.317 92 S CA -0.386 57.814 58.200 -0.000 0.000 1.012 92 S CB 1.699 64.897 63.200 -0.004 0.000 0.926 92 S HN 0.711 nan 8.310 nan 0.000 0.539 93 A N 0.928 123.754 122.820 0.009 0.000 2.454 93 A HA 0.780 5.106 4.320 0.009 0.000 0.302 93 A C 0.434 178.029 177.584 0.019 0.000 1.079 93 A CA -0.990 51.059 52.037 0.019 0.000 0.731 93 A CB 1.328 20.341 19.000 0.023 0.000 1.299 93 A HN 1.078 nan 8.150 nan 0.000 0.413 94 R N 0.212 120.724 120.500 0.021 0.000 2.568 94 R HA 0.366 4.711 4.340 0.009 0.000 0.254 94 R C 0.061 176.373 176.300 0.020 0.000 0.925 94 R CA 0.702 56.814 56.100 0.021 0.000 1.025 94 R CB 0.306 30.619 30.300 0.022 0.000 1.428 94 R HN 0.748 nan 8.270 nan 0.000 0.573 95 E N -0.578 119.634 120.200 0.020 0.000 2.447 95 E HA 0.552 4.907 4.350 0.009 0.000 0.279 95 E C -0.230 176.381 176.600 0.018 0.000 1.053 95 E CA -0.984 55.427 56.400 0.017 0.000 0.840 95 E CB 0.930 30.639 29.700 0.015 0.000 1.409 95 E HN 0.133 nan 8.360 nan 0.000 0.461 96 G N 0.495 109.304 108.800 0.015 0.000 2.562 96 G HA2 -0.240 3.725 3.960 0.009 0.000 0.250 96 G HA3 -0.240 3.725 3.960 0.009 0.000 0.250 96 G C -0.776 174.133 174.900 0.015 0.000 1.269 96 G CA 0.029 45.138 45.100 0.015 0.000 0.919 96 G HN 0.621 nan 8.290 nan 0.000 0.574 97 R N -0.669 119.841 120.500 0.017 0.000 2.711 97 R HA 0.646 4.991 4.340 0.009 0.000 0.284 97 R C 0.262 176.580 176.300 0.029 0.000 0.968 97 R CA -0.373 55.736 56.100 0.016 0.000 0.924 97 R CB 2.179 32.484 30.300 0.009 0.000 1.162 97 R HN 1.057 nan 8.270 nan 0.000 0.465 98 V N -0.648 119.284 119.914 0.030 0.000 2.834 98 V HA 0.640 4.765 4.120 0.009 0.000 0.313 98 V C -0.239 175.888 176.094 0.055 0.000 1.060 98 V CA -0.981 61.350 62.300 0.053 0.000 0.989 98 V CB 1.740 33.589 31.823 0.044 0.000 1.041 98 V HN 0.769 nan 8.190 nan 0.000 0.459 99 R N 1.546 122.111 120.500 0.108 0.000 2.476 99 R HA 0.658 5.003 4.340 0.009 0.000 0.305 99 R C -0.137 176.267 176.300 0.174 0.000 0.965 99 R CA -0.157 56.014 56.100 0.118 0.000 0.867 99 R CB 1.587 31.963 30.300 0.127 0.000 1.176 99 R HN 1.195 nan 8.270 nan 0.000 0.447 100 G N 2.295 111.153 108.800 0.096 0.000 2.348 100 G HA2 0.485 4.451 3.960 0.009 0.000 0.312 100 G HA3 0.485 4.451 3.960 0.009 0.000 0.312 100 G C -1.080 173.912 174.900 0.153 0.000 1.126 100 G CA -0.386 44.776 45.100 0.104 0.000 0.865 100 G HN 0.377 nan 8.290 nan 0.000 0.474 101 V N 1.712 121.757 119.914 0.219 0.000 2.443 101 V HA 0.349 4.475 4.120 0.009 0.000 0.293 101 V C -0.353 175.879 176.094 0.231 0.000 1.021 101 V CA -0.994 61.453 62.300 0.245 0.000 0.848 101 V CB 1.282 33.295 31.823 0.317 0.000 0.998 101 V HN 0.886 nan 8.190 nan 0.000 0.424 102 C N 6.781 126.222 119.300 0.235 0.000 2.322 102 C HA 0.756 5.222 4.460 0.009 0.000 0.324 102 C C -0.169 175.038 174.990 0.363 0.000 1.284 102 C CA -0.522 58.657 59.018 0.269 0.000 1.606 102 C CB -0.002 27.850 27.740 0.187 0.000 2.251 102 C HN 0.986 nan 8.230 nan 0.000 0.502 103 K N 6.437 127.078 120.400 0.401 0.000 2.426 103 K HA 0.582 4.907 4.320 0.009 0.000 0.251 103 K C -2.784 174.021 176.600 0.342 0.000 0.941 103 K CA -1.509 54.993 56.287 0.357 0.000 0.808 103 K CB 2.365 34.983 32.500 0.197 0.000 1.265 103 K HN 0.487 nan 8.250 nan 0.000 0.432 104 P HA 0.094 nan 4.420 nan 0.000 0.276 104 P C -0.066 177.088 177.300 -0.244 0.000 1.230 104 P CA -0.123 62.701 63.100 -0.459 0.000 0.776 104 P CB 0.878 32.184 31.700 -0.656 0.000 0.888 105 L N 1.696 122.771 121.223 -0.246 0.000 2.298 105 L HA 0.153 4.498 4.340 0.009 0.000 0.209 105 L C 0.925 177.726 176.870 -0.113 0.000 1.084 105 L CA 0.787 55.553 54.840 -0.123 0.000 0.816 105 L CB -0.291 41.737 42.059 -0.052 0.000 0.967 105 L HN 0.563 nan 8.230 nan 0.000 0.460 106 H N -0.402 118.454 119.070 -0.357 0.000 3.099 106 H HA 0.460 5.021 4.556 0.009 0.000 0.342 106 H C -1.561 173.493 175.328 -0.457 0.000 1.054 106 H CA -0.600 55.245 56.048 -0.338 0.000 1.328 106 H CB 0.955 30.552 29.762 -0.274 0.000 1.876 106 H HN -0.130 nan 8.280 nan 0.000 0.495 107 L N 5.439 126.114 121.223 -0.914 0.000 2.318 107 L HA 0.628 4.973 4.340 0.009 0.000 0.277 107 L C 0.696 177.050 176.870 -0.860 0.000 1.008 107 L CA -0.463 53.913 54.840 -0.773 0.000 0.846 107 L CB 1.473 43.241 42.059 -0.485 0.000 1.220 107 L HN 0.795 nan 8.230 nan 0.000 0.423 108 G N 0.688 109.024 108.800 -0.774 0.000 2.601 108 G HA2 0.340 4.305 3.960 0.009 0.000 0.317 108 G HA3 0.340 4.305 3.960 0.009 0.000 0.317 108 G C 0.470 175.282 174.900 -0.146 0.000 1.246 108 G CA -0.331 44.540 45.100 -0.382 0.000 1.012 108 G HN 0.460 nan 8.290 nan 0.000 0.494 109 S N -1.110 114.571 115.700 -0.033 0.000 2.481 109 S HA -0.021 4.455 4.470 0.009 0.000 0.231 109 S C 1.989 176.614 174.600 0.042 0.000 0.996 109 S CA 0.649 58.849 58.200 0.001 0.000 0.942 109 S CB -0.016 63.193 63.200 0.014 0.000 0.768 109 S HN 0.571 nan 8.310 nan 0.000 0.520 110 R N 0.716 121.271 120.500 0.092 0.000 2.507 110 R HA 0.080 4.425 4.340 0.009 0.000 0.230 110 R C -0.168 176.256 176.300 0.207 0.000 0.897 110 R CA 0.215 56.394 56.100 0.133 0.000 1.006 110 R CB 0.475 30.855 30.300 0.135 0.000 1.341 110 R HN 0.571 nan 8.270 nan 0.000 0.604 111 H N -0.759 118.354 119.070 0.071 0.000 3.016 111 H HA 0.489 5.050 4.556 0.009 0.000 0.362 111 H C -1.615 173.760 175.328 0.078 0.000 1.233 111 H CA -0.631 55.471 56.048 0.091 0.000 1.124 111 H CB 1.433 31.252 29.762 0.095 0.000 1.850 111 H HN 0.001 nan 8.280 nan 0.000 0.549 112 Q N 0.859 120.629 119.800 -0.050 0.000 2.451 112 Q HA 0.626 4.971 4.340 0.009 0.000 0.281 112 Q C -1.274 174.655 176.000 -0.119 0.000 1.099 112 Q CA -1.321 54.345 55.803 -0.228 0.000 0.806 112 Q CB 3.678 32.342 28.738 -0.124 0.000 1.419 112 Q HN 0.418 nan 8.270 nan 0.000 0.427 113 V N 0.853 120.594 119.914 -0.288 0.000 2.483 113 V HA 0.479 4.605 4.120 0.009 0.000 0.297 113 V C -1.450 174.447 176.094 -0.328 0.000 1.027 113 V CA -0.784 61.439 62.300 -0.128 0.000 0.855 113 V CB 0.907 32.719 31.823 -0.019 0.000 0.995 113 V HN 0.660 nan 8.190 nan 0.000 0.424 114 W N 2.369 123.709 121.300 0.068 0.000 2.666 114 W HA 0.701 5.364 4.660 0.005 0.000 0.334 114 W C 0.015 176.573 176.519 0.065 0.000 1.051 114 W CA -0.426 56.961 57.345 0.070 0.000 1.224 114 W CB 1.712 31.226 29.460 0.090 0.000 1.405 114 W HN 0.459 nan 8.180 nan 0.000 0.513 115 Q N 2.380 122.369 119.800 0.315 0.000 2.316 115 Q HA 0.614 4.959 4.340 0.009 0.000 0.264 115 Q C -1.373 174.760 176.000 0.222 0.000 0.987 115 Q CA -0.697 55.230 55.803 0.206 0.000 0.852 115 Q CB 1.150 29.968 28.738 0.133 0.000 1.287 115 Q HN 0.454 nan 8.270 nan 0.000 0.448 116 I N 2.995 123.658 120.570 0.155 0.000 2.410 116 I HA 0.282 4.458 4.170 0.009 0.000 0.286 116 I C -0.634 175.515 176.117 0.054 0.000 1.009 116 I CA -0.262 61.114 61.300 0.126 0.000 1.111 116 I CB 1.951 40.013 38.000 0.104 0.000 1.262 116 I HN 0.517 nan 8.210 nan 0.000 0.443 117 E N 6.319 126.547 120.200 0.046 0.000 2.191 117 E HA 0.637 4.993 4.350 0.009 0.000 0.278 117 E C -0.903 175.552 176.600 -0.243 0.000 0.972 117 E CA -0.618 55.692 56.400 -0.150 0.000 0.804 117 E CB 2.318 31.926 29.700 -0.153 0.000 1.110 117 E HN 0.438 nan 8.360 nan 0.000 0.394 118 I N 3.508 123.843 120.570 -0.391 0.000 2.406 118 I HA 0.340 4.515 4.170 0.009 0.000 0.290 118 I C -0.882 174.985 176.117 -0.417 0.000 0.999 118 I CA -0.597 60.567 61.300 -0.227 0.000 1.124 118 I CB 0.776 38.727 38.000 -0.082 0.000 1.289 118 I HN 0.369 nan 8.210 nan 0.000 0.441 119 F N 3.435 123.402 119.950 0.030 0.000 2.492 119 F HA 0.342 4.876 4.527 0.012 0.000 0.327 119 F C 0.448 176.259 175.800 0.019 0.000 1.079 119 F CA -0.888 57.127 58.000 0.025 0.000 0.967 119 F CB 1.133 40.145 39.000 0.021 0.000 1.169 119 F HN 0.470 nan 8.300 nan 0.000 0.472 120 D N 0.052 120.568 120.400 0.192 0.000 2.414 120 D HA 0.031 4.676 4.640 0.009 0.000 0.259 120 D C 0.901 177.267 176.300 0.109 0.000 1.269 120 D CA -0.350 53.720 54.000 0.116 0.000 1.028 120 D CB 0.202 41.049 40.800 0.079 0.000 1.093 120 D HN 0.778 nan 8.370 nan 0.000 0.545 121 E N -0.658 119.582 120.200 0.066 0.000 2.338 121 E HA -0.186 4.169 4.350 0.009 0.000 0.197 121 E C 1.000 177.622 176.600 0.037 0.000 1.007 121 E CA 0.777 57.204 56.400 0.045 0.000 0.849 121 E CB -0.313 29.405 29.700 0.030 0.000 0.774 121 E HN 0.388 nan 8.360 nan 0.000 0.506 122 K N 0.098 120.526 120.400 0.047 0.000 2.417 122 K HA 0.135 4.460 4.320 0.009 0.000 0.196 122 K C 0.775 177.399 176.600 0.041 0.000 1.023 122 K CA 0.414 56.723 56.287 0.036 0.000 1.122 122 K CB 0.772 33.293 32.500 0.036 0.000 0.850 122 K HN 0.332 nan 8.250 nan 0.000 0.521 123 G N 2.354 111.193 108.800 0.065 0.000 2.143 123 G HA2 -0.292 3.673 3.960 0.009 0.000 0.249 123 G HA3 -0.292 3.673 3.960 0.009 0.000 0.249 123 G C -0.224 174.787 174.900 0.186 0.000 0.981 123 G CA -0.145 44.981 45.100 0.044 0.000 0.665 123 G HN 0.276 nan 8.290 nan 0.000 0.528 124 R N -0.538 120.093 120.500 0.218 0.000 2.349 124 R HA 0.555 4.900 4.340 0.009 0.000 0.299 124 R C 0.359 176.826 176.300 0.279 0.000 1.027 124 R CA -0.952 55.286 56.100 0.231 0.000 0.958 124 R CB 1.273 31.644 30.300 0.119 0.000 1.047 124 R HN 0.195 nan 8.270 nan 0.000 0.468 125 L N 2.519 123.873 121.223 0.218 0.000 2.513 125 L HA -0.048 4.297 4.340 0.009 0.000 0.272 125 L C 0.066 176.884 176.870 -0.087 0.000 1.187 125 L CA 0.637 55.409 54.840 -0.113 0.000 0.895 125 L CB 0.577 42.576 42.059 -0.100 0.000 1.147 125 L HN 0.803 nan 8.230 nan 0.000 0.483 126 C N 2.965 122.177 119.300 -0.147 0.000 2.800 126 C HA 0.354 4.820 4.460 0.009 0.000 0.379 126 C C 0.529 175.501 174.990 -0.030 0.000 1.304 126 C CA -0.438 58.551 59.018 -0.050 0.000 1.960 126 C CB -0.251 27.480 27.740 -0.014 0.000 2.599 126 C HN 0.860 nan 8.230 nan 0.000 0.578 127 C N 0.812 120.056 119.300 -0.093 0.000 2.782 127 C HA 0.687 5.153 4.460 0.009 0.000 0.328 127 C C -0.725 174.195 174.990 -0.117 0.000 1.145 127 C CA -0.242 58.753 59.018 -0.038 0.000 1.358 127 C CB 0.799 28.579 27.740 0.065 0.000 1.841 127 C HN 0.378 nan 8.230 nan 0.000 0.477 128 S N 3.453 119.098 115.700 -0.092 0.000 2.552 128 S HA 0.849 5.324 4.470 0.009 0.000 0.314 128 S C -0.443 174.127 174.600 -0.050 0.000 1.099 128 S CA -0.084 58.069 58.200 -0.079 0.000 1.070 128 S CB 0.934 64.094 63.200 -0.067 0.000 0.998 128 S HN 1.455 nan 8.310 nan 0.000 0.474 129 S N 4.226 119.918 115.700 -0.013 0.000 2.570 129 S HA 0.829 5.305 4.470 0.009 0.000 0.286 129 S C -1.070 173.562 174.600 0.053 0.000 1.099 129 S CA -1.070 57.136 58.200 0.010 0.000 0.913 129 S CB 1.605 64.817 63.200 0.021 0.000 1.085 129 S HN 0.635 nan 8.310 nan 0.000 0.480 130 R N 0.302 120.838 120.500 0.060 0.000 2.599 130 R HA 0.739 5.084 4.340 0.009 0.000 0.295 130 R C -1.512 174.860 176.300 0.120 0.000 0.963 130 R CA -0.635 55.525 56.100 0.099 0.000 0.883 130 R CB 1.555 31.899 30.300 0.073 0.000 1.171 130 R HN 0.697 nan 8.270 nan 0.000 0.450 131 L N 1.221 122.556 121.223 0.186 0.000 2.356 131 L HA 0.591 4.936 4.340 0.009 0.000 0.277 131 L C -1.002 176.015 176.870 0.245 0.000 0.996 131 L CA 0.141 55.103 54.840 0.203 0.000 0.822 131 L CB 2.310 44.503 42.059 0.223 0.000 1.256 131 L HN 0.589 nan 8.230 nan 0.000 0.413 132 T N 3.281 117.951 114.554 0.193 0.000 2.771 132 T HA 0.626 4.981 4.350 0.009 0.000 0.281 132 T C -0.097 174.733 174.700 0.216 0.000 0.982 132 T CA -0.328 61.895 62.100 0.205 0.000 0.978 132 T CB 0.934 69.899 68.868 0.161 0.000 0.930 132 T HN 0.785 nan 8.240 nan 0.000 0.447 133 T N -0.021 114.688 114.554 0.259 0.000 2.932 133 T HA 0.835 5.191 4.350 0.009 0.000 0.289 133 T C -0.378 174.456 174.700 0.223 0.000 1.039 133 T CA -1.054 61.186 62.100 0.234 0.000 1.024 133 T CB 1.752 70.790 68.868 0.283 0.000 1.090 133 T HN 0.622 nan 8.240 nan 0.000 0.496 134 A N 1.811 124.737 122.820 0.176 0.000 2.324 134 A HA 0.753 5.078 4.320 0.009 0.000 0.330 134 A C -0.202 177.469 177.584 0.146 0.000 1.165 134 A CA -1.061 51.071 52.037 0.159 0.000 0.813 134 A CB 0.238 19.305 19.000 0.112 0.000 1.197 134 A HN 0.889 nan 8.150 nan 0.000 0.484 135 I N 2.529 123.181 120.570 0.136 0.000 2.315 135 I HA 0.249 4.424 4.170 0.009 0.000 0.291 135 I C -0.503 175.669 176.117 0.091 0.000 1.006 135 I CA 0.035 61.403 61.300 0.114 0.000 1.265 135 I CB 0.955 39.015 38.000 0.099 0.000 1.387 135 I HN 0.451 nan 8.210 nan 0.000 0.475 136 L N 6.317 127.592 121.223 0.086 0.000 2.307 136 L HA 0.416 4.761 4.340 0.009 0.000 0.284 136 L C 0.423 177.330 176.870 0.062 0.000 1.023 136 L CA -0.863 54.018 54.840 0.068 0.000 0.810 136 L CB 1.412 43.510 42.059 0.065 0.000 1.231 136 L HN 0.542 nan 8.230 nan 0.000 0.423 137 E N 0.000 120.230 120.200 0.050 0.000 2.725 137 E HA 0.000 4.355 4.350 0.009 0.000 0.291 137 E CA 0.000 56.426 56.400 0.043 0.000 0.976 137 E CB 0.000 29.721 29.700 0.034 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440