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 3gyh_1_X DATA FIRST_RESID 1 DATA SEQUENCE MRMDEFYTKV YDAVCEIPYG KVSTYGEIAR YVGMPSYARQ VGQAMKHLHP DATA SEQUENCE ETHVPWHRVI NSRGTISKRD ISAGEQRQKD RLEEEGVEIY QTSLGEYKLN DATA SEQUENCE LPEYMWKP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 R N 2.592 123.109 120.500 0.027 0.000 2.784 2 R HA 0.251 4.590 4.340 -0.001 0.000 0.266 2 R C 1.209 177.555 176.300 0.077 0.000 1.044 2 R CA -0.231 55.891 56.100 0.036 0.000 1.151 2 R CB 0.512 30.830 30.300 0.029 0.000 1.037 2 R HN 0.696 nan 8.270 nan 0.000 0.478 3 M N 1.750 121.395 119.600 0.075 0.000 2.132 3 M HA -0.170 4.309 4.480 -0.001 0.000 0.263 3 M C 1.632 178.022 176.300 0.150 0.000 1.065 3 M CA 1.658 57.051 55.300 0.155 0.000 1.122 3 M CB -1.010 31.637 32.600 0.079 0.000 1.365 3 M HN 0.695 nan 8.290 nan 0.000 0.411 4 D N 0.098 120.510 120.400 0.021 0.000 2.228 4 D HA -0.228 4.411 4.640 -0.001 0.000 0.203 4 D C 1.279 177.640 176.300 0.102 0.000 0.988 4 D CA 1.312 55.318 54.000 0.010 0.000 0.864 4 D CB -0.459 40.342 40.800 0.001 0.000 0.928 4 D HN 0.540 nan 8.370 nan 0.000 0.469 5 E N 0.175 120.446 120.200 0.118 0.000 2.011 5 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 5 E C 2.068 178.762 176.600 0.156 0.000 0.980 5 E CA 0.300 56.771 56.400 0.118 0.000 0.814 5 E CB -0.675 29.080 29.700 0.091 0.000 0.775 5 E HN 0.205 nan 8.360 nan 0.000 0.454 6 F N 1.920 121.895 119.950 0.041 0.000 2.053 6 F HA -0.380 4.146 4.527 -0.001 0.000 0.295 6 F C 2.204 178.008 175.800 0.008 0.000 1.102 6 F CA 1.790 59.802 58.000 0.020 0.000 1.225 6 F CB -0.817 38.214 39.000 0.052 0.000 0.961 6 F HN 0.011 nan 8.300 nan 0.000 0.495 7 Y N 0.692 120.835 120.300 -0.262 0.000 2.114 7 Y HA -0.263 4.285 4.550 -0.002 0.000 0.282 7 Y C 2.840 178.346 175.900 -0.657 0.000 1.165 7 Y CA 2.274 60.027 58.100 -0.578 0.000 1.148 7 Y CB -1.366 36.946 38.460 -0.246 0.000 0.972 7 Y HN 0.135 nan 8.280 nan 0.000 0.504 8 T N -0.096 114.424 114.554 -0.057 0.000 2.701 8 T HA -0.143 4.206 4.350 -0.001 0.000 0.263 8 T C 1.910 176.597 174.700 -0.021 0.000 1.040 8 T CA 1.381 63.521 62.100 0.066 0.000 1.147 8 T CB -0.124 68.820 68.868 0.126 0.000 0.865 8 T HN 0.235 nan 8.240 nan 0.000 0.426 9 K N 0.736 121.104 120.400 -0.053 0.000 1.988 9 K HA -0.148 4.171 4.320 -0.001 0.000 0.221 9 K C 2.271 178.815 176.600 -0.094 0.000 1.053 9 K CA 1.564 57.835 56.287 -0.027 0.000 0.959 9 K CB -1.101 31.402 32.500 0.006 0.000 0.728 9 K HN 0.132 nan 8.250 nan 0.000 0.447 10 V N 1.089 120.822 119.914 -0.302 0.000 2.242 10 V HA -0.356 3.764 4.120 -0.001 0.000 0.257 10 V C 2.217 178.194 176.094 -0.195 0.000 1.073 10 V CA 2.251 64.322 62.300 -0.382 0.000 1.058 10 V CB -0.906 30.419 31.823 -0.830 0.000 0.664 10 V HN 0.328 nan 8.190 nan 0.000 0.451 11 Y N 0.144 120.352 120.300 -0.154 0.000 2.097 11 Y HA -0.300 4.249 4.550 -0.000 0.000 0.282 11 Y C 2.688 178.546 175.900 -0.070 0.000 1.152 11 Y CA 1.307 59.350 58.100 -0.094 0.000 1.136 11 Y CB -0.452 37.977 38.460 -0.053 0.000 0.975 11 Y HN 0.322 nan 8.280 nan 0.000 0.498 12 D N 0.217 120.690 120.400 0.121 0.000 2.127 12 D HA -0.276 4.363 4.640 -0.001 0.000 0.190 12 D C 2.212 178.518 176.300 0.009 0.000 1.000 12 D CA 1.563 55.603 54.000 0.067 0.000 0.839 12 D CB -0.898 39.950 40.800 0.080 0.000 0.955 12 D HN 0.367 nan 8.370 nan 0.000 0.446 13 A N 0.700 123.515 122.820 -0.010 0.000 1.859 13 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 13 A C 2.575 180.037 177.584 -0.203 0.000 1.209 13 A CA 2.431 54.389 52.037 -0.131 0.000 0.639 13 A CB -1.108 17.808 19.000 -0.139 0.000 0.835 13 A HN 0.175 nan 8.150 nan 0.000 0.450 14 V N -1.271 118.565 119.914 -0.131 0.000 2.568 14 V HA -0.302 3.818 4.120 -0.001 0.000 0.253 14 V C 2.381 178.349 176.094 -0.210 0.000 1.072 14 V CA 1.833 64.042 62.300 -0.151 0.000 1.084 14 V CB -1.105 30.698 31.823 -0.033 0.000 0.676 14 V HN 0.715 nan 8.190 nan 0.000 0.469 15 C N -0.019 119.192 119.300 -0.147 0.000 2.522 15 C HA 0.029 4.488 4.460 -0.001 0.000 0.271 15 C C 2.020 176.876 174.990 -0.223 0.000 1.425 15 C CA 0.246 59.177 59.018 -0.144 0.000 1.751 15 C CB -1.256 26.451 27.740 -0.055 0.000 1.775 15 C HN 0.597 nan 8.230 nan 0.000 0.557 16 E N 0.292 120.284 120.200 -0.347 0.000 2.444 16 E HA 0.194 4.543 4.350 -0.001 0.000 0.191 16 E C -0.127 175.862 176.600 -1.019 0.000 1.041 16 E CA 0.031 56.148 56.400 -0.471 0.000 0.883 16 E CB 0.241 29.778 29.700 -0.272 0.000 1.024 16 E HN 0.653 nan 8.360 nan 0.000 0.470 17 I N 3.660 123.685 120.570 -0.908 0.000 2.371 17 I HA 0.167 4.337 4.170 -0.001 0.000 0.290 17 I C -1.966 173.818 176.117 -0.555 0.000 1.028 17 I CA -2.221 58.482 61.300 -0.995 0.000 1.345 17 I CB 0.541 38.145 38.000 -0.660 0.000 1.407 17 I HN -0.183 nan 8.210 nan 0.000 0.501 18 P HA -0.005 nan 4.420 nan 0.000 0.274 18 P C -0.697 176.559 177.300 -0.074 0.000 1.231 18 P CA -0.304 62.696 63.100 -0.167 0.000 0.790 18 P CB 0.502 32.164 31.700 -0.063 0.000 0.951 19 Y N 1.518 121.755 120.300 -0.106 0.000 2.969 19 Y HA 0.083 4.632 4.550 -0.003 0.000 0.339 19 Y C 1.866 177.738 175.900 -0.047 0.000 1.272 19 Y CA 2.417 60.477 58.100 -0.067 0.000 1.577 19 Y CB -0.410 38.024 38.460 -0.042 0.000 1.234 19 Y HN 0.868 nan 8.280 nan 0.000 0.590 20 G N 3.006 111.563 108.800 -0.405 0.000 2.284 20 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.261 20 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.261 20 G C 0.299 175.156 174.900 -0.070 0.000 0.997 20 G CA 0.546 45.493 45.100 -0.255 0.000 0.621 20 G HN 0.576 nan 8.290 nan 0.000 0.534 21 K N 0.368 120.747 120.400 -0.034 0.000 2.118 21 K HA 0.673 4.993 4.320 -0.001 0.000 0.264 21 K C 0.685 177.242 176.600 -0.072 0.000 1.000 21 K CA 0.144 56.443 56.287 0.020 0.000 0.929 21 K CB 1.805 34.338 32.500 0.056 0.000 1.021 21 K HN 0.908 nan 8.250 nan 0.000 0.463 22 V N -2.344 117.567 119.914 -0.005 0.000 3.158 22 V HA 0.837 4.956 4.120 -0.001 0.000 0.315 22 V C -0.170 175.940 176.094 0.026 0.000 1.148 22 V CA -0.634 61.630 62.300 -0.060 0.000 1.042 22 V CB 1.826 33.600 31.823 -0.081 0.000 1.101 22 V HN 0.682 nan 8.190 nan 0.000 0.448 23 S N -0.593 115.095 115.700 -0.019 0.000 2.998 23 S HA 0.752 5.221 4.470 -0.001 0.000 0.323 23 S C -0.644 173.924 174.600 -0.055 0.000 1.141 23 S CA 0.093 58.318 58.200 0.041 0.000 0.873 23 S CB 1.910 65.197 63.200 0.145 0.000 1.315 23 S HN 1.391 nan 8.310 nan 0.000 0.637 24 T N 0.723 115.262 114.554 -0.026 0.000 2.921 24 T HA 0.493 4.842 4.350 -0.001 0.000 0.297 24 T C 0.249 174.952 174.700 0.005 0.000 1.013 24 T CA -0.466 61.575 62.100 -0.099 0.000 0.990 24 T CB 0.505 69.349 68.868 -0.040 0.000 1.023 24 T HN 0.589 nan 8.240 nan 0.000 0.447 25 Y N 2.742 123.073 120.300 0.052 0.000 2.024 25 Y HA -0.321 4.228 4.550 -0.002 0.000 0.257 25 Y C 2.582 178.528 175.900 0.077 0.000 1.233 25 Y CA 1.385 59.519 58.100 0.056 0.000 1.087 25 Y CB -0.706 37.785 38.460 0.052 0.000 0.905 25 Y HN 0.831 nan 8.280 nan 0.000 0.503 26 G N -0.560 108.388 108.800 0.246 0.000 2.553 26 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.218 26 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.218 26 G C 1.333 176.327 174.900 0.156 0.000 1.195 26 G CA 1.602 46.806 45.100 0.173 0.000 0.779 26 G HN 0.389 nan 8.290 nan 0.000 0.577 27 E N 0.364 120.643 120.200 0.133 0.000 2.038 27 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 27 E C 2.595 179.304 176.600 0.182 0.000 1.000 27 E CA 0.811 57.292 56.400 0.136 0.000 0.803 27 E CB -0.321 29.448 29.700 0.115 0.000 0.750 27 E HN 0.357 nan 8.360 nan 0.000 0.448 28 I N 0.668 121.340 120.570 0.169 0.000 2.335 28 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 28 I C 2.274 178.511 176.117 0.200 0.000 1.129 28 I CA 1.324 62.722 61.300 0.163 0.000 1.402 28 I CB -1.513 36.544 38.000 0.094 0.000 1.069 28 I HN 0.149 nan 8.210 nan 0.000 0.424 29 A N 0.949 123.897 122.820 0.213 0.000 1.972 29 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 29 A C 2.489 180.203 177.584 0.217 0.000 1.169 29 A CA 1.167 53.360 52.037 0.259 0.000 0.635 29 A CB -0.424 18.743 19.000 0.279 0.000 0.810 29 A HN 0.342 nan 8.150 nan 0.000 0.446 30 R N -2.226 118.385 120.500 0.185 0.000 2.055 30 R HA -0.097 4.242 4.340 -0.001 0.000 0.228 30 R C 2.156 178.549 176.300 0.155 0.000 1.143 30 R CA 1.465 57.649 56.100 0.140 0.000 0.945 30 R CB -0.724 29.643 30.300 0.111 0.000 0.841 30 R HN 0.640 nan 8.270 nan 0.000 0.429 31 Y N 1.784 122.120 120.300 0.060 0.000 2.173 31 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 31 Y C 1.999 177.929 175.900 0.050 0.000 1.192 31 Y CA 1.898 60.028 58.100 0.049 0.000 1.176 31 Y CB 0.020 38.528 38.460 0.081 0.000 0.969 31 Y HN -0.012 nan 8.280 nan 0.000 0.519 32 V N -2.447 117.635 119.914 0.280 0.000 3.649 32 V HA 0.452 4.571 4.120 -0.001 0.000 0.275 32 V C 1.186 177.335 176.094 0.092 0.000 1.281 32 V CA 0.636 63.050 62.300 0.191 0.000 1.143 32 V CB -0.395 31.542 31.823 0.189 0.000 0.892 32 V HN 0.663 nan 8.190 nan 0.000 0.441 33 G N 1.128 109.969 108.800 0.068 0.000 2.203 33 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.231 33 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.231 33 G C -0.146 174.756 174.900 0.004 0.000 1.058 33 G CA 0.342 45.455 45.100 0.021 0.000 0.781 33 G HN 0.414 nan 8.290 nan 0.000 0.496 34 M N -0.044 119.577 119.600 0.035 0.000 3.053 34 M HA 0.219 4.698 4.480 -0.001 0.000 0.293 34 M C -1.699 174.665 176.300 0.107 0.000 1.470 34 M CA -1.879 53.402 55.300 -0.033 0.000 0.582 34 M CB 1.051 33.513 32.600 -0.231 0.000 1.435 34 M HN -0.015 nan 8.290 nan 0.000 0.451 35 P HA -0.101 nan 4.420 nan 0.000 0.219 35 P C 1.003 178.390 177.300 0.145 0.000 1.146 35 P CA 1.354 64.523 63.100 0.115 0.000 0.808 35 P CB -0.120 31.624 31.700 0.074 0.000 0.779 36 S N -2.983 112.830 115.700 0.188 0.000 2.671 36 S HA 0.024 4.494 4.470 -0.001 0.000 0.220 36 S C 0.686 175.363 174.600 0.129 0.000 0.951 36 S CA -0.187 58.103 58.200 0.150 0.000 0.932 36 S CB -0.989 62.281 63.200 0.117 0.000 0.777 36 S HN 0.042 nan 8.310 nan 0.000 0.508 37 Y N 1.193 121.485 120.300 -0.013 0.000 2.751 37 Y HA 0.619 5.168 4.550 -0.002 0.000 0.289 37 Y C 1.830 177.767 175.900 0.061 0.000 1.110 37 Y CA -0.910 57.164 58.100 -0.043 0.000 1.251 37 Y CB -0.374 37.980 38.460 -0.178 0.000 1.178 37 Y HN 0.389 nan 8.280 nan 0.000 0.540 38 A N 0.080 122.974 122.820 0.123 0.000 1.873 38 A HA -0.165 4.154 4.320 -0.001 0.000 0.215 38 A C 2.368 179.958 177.584 0.010 0.000 1.186 38 A CA 1.370 53.484 52.037 0.128 0.000 0.616 38 A CB -0.279 18.798 19.000 0.127 0.000 0.823 38 A HN 0.441 nan 8.150 nan 0.000 0.442 39 R N -0.813 119.650 120.500 -0.063 0.000 2.136 39 R HA -0.264 4.075 4.340 -0.001 0.000 0.242 39 R C 2.398 178.630 176.300 -0.113 0.000 1.131 39 R CA 2.336 58.358 56.100 -0.131 0.000 0.937 39 R CB -0.362 29.853 30.300 -0.142 0.000 0.863 39 R HN 0.579 nan 8.270 nan 0.000 0.435 40 Q N -0.434 119.341 119.800 -0.041 0.000 2.224 40 Q HA -0.066 4.273 4.340 -0.001 0.000 0.203 40 Q C 2.032 178.178 176.000 0.244 0.000 0.970 40 Q CA 0.978 56.850 55.803 0.116 0.000 0.865 40 Q CB 0.015 28.824 28.738 0.119 0.000 0.922 40 Q HN 0.173 nan 8.270 nan 0.000 0.445 41 V N 0.111 120.174 119.914 0.248 0.000 2.343 41 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 41 V C 2.112 178.119 176.094 -0.146 0.000 1.051 41 V CA 1.984 64.305 62.300 0.035 0.000 1.036 41 V CB -1.259 30.640 31.823 0.128 0.000 0.654 41 V HN 0.534 nan 8.190 nan 0.000 0.451 42 G N -1.252 107.383 108.800 -0.274 0.000 2.418 42 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 42 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 42 G C 1.516 176.272 174.900 -0.240 0.000 1.158 42 G CA 0.477 45.323 45.100 -0.424 0.000 0.771 42 G HN 0.416 nan 8.290 nan 0.000 0.545 43 Q N 0.471 120.140 119.800 -0.217 0.000 2.167 43 Q HA 0.053 4.393 4.340 -0.001 0.000 0.202 43 Q C 2.936 178.730 176.000 -0.344 0.000 0.970 43 Q CA 1.248 56.903 55.803 -0.247 0.000 0.855 43 Q CB -0.657 27.966 28.738 -0.193 0.000 0.911 43 Q HN 0.440 nan 8.270 nan 0.000 0.438 44 A N 0.517 123.049 122.820 -0.479 0.000 1.883 44 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 44 A C 2.063 179.584 177.584 -0.106 0.000 1.186 44 A CA 1.650 53.262 52.037 -0.708 0.000 0.624 44 A CB -0.373 17.953 19.000 -1.123 0.000 0.822 44 A HN 0.246 nan 8.150 nan 0.000 0.444 45 M N -0.538 119.032 119.600 -0.050 0.000 2.099 45 M HA -0.086 4.394 4.480 -0.001 0.000 0.262 45 M C 2.098 178.421 176.300 0.038 0.000 1.067 45 M CA 1.654 57.009 55.300 0.091 0.000 1.124 45 M CB -1.185 31.505 32.600 0.150 0.000 1.353 45 M HN 0.465 nan 8.290 nan 0.000 0.410 46 K N -0.229 120.184 120.400 0.021 0.000 2.218 46 K HA -0.183 4.136 4.320 -0.001 0.000 0.205 46 K C 0.780 177.482 176.600 0.170 0.000 1.046 46 K CA 1.155 57.474 56.287 0.053 0.000 0.933 46 K CB -0.138 32.406 32.500 0.073 0.000 0.728 46 K HN 0.522 nan 8.250 nan 0.000 0.454 47 H N -0.180 118.910 119.070 0.033 0.000 2.640 47 H HA 0.180 4.735 4.556 -0.001 0.000 0.312 47 H C -0.707 174.640 175.328 0.032 0.000 1.110 47 H CA -0.421 55.683 56.048 0.092 0.000 1.098 47 H CB 0.113 30.037 29.762 0.269 0.000 1.485 47 H HN 0.007 nan 8.280 nan 0.000 0.526 48 L N 1.264 122.496 121.223 0.015 0.000 2.362 48 L HA 0.246 4.585 4.340 -0.001 0.000 0.271 48 L C -0.124 176.673 176.870 -0.122 0.000 1.002 48 L CA -1.123 53.635 54.840 -0.136 0.000 0.818 48 L CB 1.828 43.791 42.059 -0.160 0.000 1.298 48 L HN 0.327 nan 8.230 nan 0.000 0.420 49 H N 2.656 121.665 119.070 -0.101 0.000 2.928 49 H HA 0.050 4.605 4.556 -0.001 0.000 0.338 49 H C -1.684 173.567 175.328 -0.129 0.000 1.047 49 H CA -2.092 53.894 56.048 -0.102 0.000 1.435 49 H CB 0.418 30.137 29.762 -0.070 0.000 1.428 49 H HN 0.316 nan 8.280 nan 0.000 0.590 50 P HA -0.162 nan 4.420 nan 0.000 0.218 50 P C 1.191 178.486 177.300 -0.009 0.000 1.146 50 P CA 1.308 64.380 63.100 -0.047 0.000 0.813 50 P CB 0.389 32.063 31.700 -0.043 0.000 0.778 51 E N -1.206 118.991 120.200 -0.006 0.000 2.347 51 E HA -0.061 4.288 4.350 -0.001 0.000 0.196 51 E C 0.808 177.333 176.600 -0.125 0.000 1.008 51 E CA 0.504 56.872 56.400 -0.054 0.000 0.852 51 E CB -1.467 28.224 29.700 -0.015 0.000 0.783 51 E HN 0.107 nan 8.360 nan 0.000 0.505 52 T N 1.383 115.913 114.554 -0.041 0.000 2.923 52 T HA -0.155 4.194 4.350 -0.001 0.000 0.309 52 T C 0.204 174.855 174.700 -0.081 0.000 1.059 52 T CA 0.294 62.371 62.100 -0.038 0.000 1.133 52 T CB 0.071 68.917 68.868 -0.037 0.000 1.053 52 T HN 0.198 nan 8.240 nan 0.000 0.530 53 H N 4.027 123.122 119.070 0.041 0.000 2.579 53 H HA 0.395 4.950 4.556 -0.003 0.000 0.289 53 H C -0.387 174.960 175.328 0.032 0.000 1.270 53 H CA -0.134 55.943 56.048 0.047 0.000 1.060 53 H CB -0.052 29.723 29.762 0.022 0.000 1.554 53 H HN 0.196 nan 8.280 nan 0.000 0.515 54 V N 2.274 122.264 119.914 0.127 0.000 2.656 54 V HA 0.210 4.329 4.120 -0.001 0.000 0.307 54 V C -2.004 174.126 176.094 0.060 0.000 1.051 54 V CA -1.794 60.548 62.300 0.069 0.000 0.893 54 V CB 2.576 34.405 31.823 0.011 0.000 0.999 54 V HN 0.195 nan 8.190 nan 0.000 0.426 55 P HA 0.024 nan 4.420 nan 0.000 0.228 55 P C 1.191 178.145 177.300 -0.577 0.000 1.748 55 P CA -0.213 62.581 63.100 -0.511 0.000 0.909 55 P CB -0.348 31.065 31.700 -0.478 0.000 1.882 56 W N 1.313 122.497 121.300 -0.193 0.000 2.359 56 W HA -0.214 4.443 4.660 -0.004 0.000 0.275 56 W C 1.044 177.507 176.519 -0.092 0.000 1.217 56 W CA 0.982 58.277 57.345 -0.083 0.000 1.196 56 W CB -1.878 27.592 29.460 0.017 0.000 1.129 56 W HN 0.347 nan 8.180 nan 0.000 0.566 57 H N 0.685 119.220 119.070 -0.892 0.000 2.524 57 H HA 0.141 4.696 4.556 -0.000 0.000 0.282 57 H C 1.044 176.139 175.328 -0.388 0.000 1.016 57 H CA 0.679 56.232 56.048 -0.825 0.000 1.270 57 H CB -0.843 28.279 29.762 -1.066 0.000 1.394 57 H HN 0.185 nan 8.280 nan 0.000 0.568 58 R N 1.215 121.356 120.500 -0.598 0.000 2.547 58 R HA 0.232 4.571 4.340 -0.001 0.000 0.258 58 R C -0.505 175.649 176.300 -0.243 0.000 1.115 58 R CA -0.090 55.771 56.100 -0.399 0.000 1.152 58 R CB 0.562 30.576 30.300 -0.476 0.000 1.221 58 R HN 0.054 nan 8.270 nan 0.000 0.539 59 V N 2.114 121.918 119.914 -0.184 0.000 2.443 59 V HA 0.270 4.389 4.120 -0.001 0.000 0.272 59 V C 0.007 175.898 176.094 -0.338 0.000 1.002 59 V CA -0.979 61.210 62.300 -0.185 0.000 0.840 59 V CB 0.390 32.194 31.823 -0.032 0.000 1.042 59 V HN 0.159 nan 8.190 nan 0.000 0.446 60 I N 1.645 121.985 120.570 -0.383 0.000 4.011 60 I HA 0.782 4.951 4.170 -0.001 0.000 0.258 60 I C 0.230 175.967 176.117 -0.633 0.000 1.393 60 I CA -0.695 60.359 61.300 -0.410 0.000 1.045 60 I CB 1.143 39.033 38.000 -0.184 0.000 1.523 60 I HN 0.539 nan 8.210 nan 0.000 0.613 61 N N -0.540 117.973 118.700 -0.312 0.000 2.472 61 N HA 0.313 5.052 4.740 -0.001 0.000 0.289 61 N C 0.040 175.510 175.510 -0.067 0.000 1.156 61 N CA -0.548 52.404 53.050 -0.163 0.000 0.940 61 N CB 1.379 39.892 38.487 0.043 0.000 1.200 61 N HN 0.584 nan 8.380 nan 0.000 0.511 62 S N -0.415 115.284 115.700 -0.002 0.000 2.447 62 S HA -0.077 4.393 4.470 -0.001 0.000 0.233 62 S C 1.337 175.947 174.600 0.018 0.000 1.006 62 S CA 0.507 58.715 58.200 0.013 0.000 0.957 62 S CB -0.364 62.861 63.200 0.042 0.000 0.773 62 S HN 0.565 nan 8.310 nan 0.000 0.507 63 R N 0.860 121.373 120.500 0.022 0.000 2.346 63 R HA 0.053 4.393 4.340 -0.001 0.000 0.208 63 R C 1.338 177.645 176.300 0.012 0.000 1.052 63 R CA 0.419 56.532 56.100 0.023 0.000 1.116 63 R CB -0.691 29.627 30.300 0.029 0.000 1.003 63 R HN 0.521 nan 8.270 nan 0.000 0.482 64 G N 0.558 109.358 108.800 -0.001 0.000 2.168 64 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.263 64 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.263 64 G C 0.210 175.091 174.900 -0.031 0.000 0.977 64 G CA 1.052 46.147 45.100 -0.007 0.000 0.659 64 G HN 0.528 nan 8.290 nan 0.000 0.533 65 T N -1.637 112.899 114.554 -0.029 0.000 2.910 65 T HA 0.734 5.083 4.350 -0.001 0.000 0.287 65 T C 0.340 175.034 174.700 -0.010 0.000 1.050 65 T CA -0.928 61.155 62.100 -0.029 0.000 1.011 65 T CB 1.775 70.630 68.868 -0.020 0.000 1.195 65 T HN 0.496 nan 8.240 nan 0.000 0.540 66 I N 2.699 123.286 120.570 0.029 0.000 2.441 66 I HA 0.244 4.413 4.170 -0.001 0.000 0.287 66 I C 0.534 176.716 176.117 0.107 0.000 1.049 66 I CA -0.561 60.780 61.300 0.069 0.000 1.381 66 I CB 1.500 39.568 38.000 0.113 0.000 1.409 66 I HN 0.655 nan 8.210 nan 0.000 0.523 67 S N 6.471 122.258 115.700 0.145 0.000 2.545 67 S HA 0.239 4.709 4.470 -0.001 0.000 0.275 67 S C 0.112 174.794 174.600 0.136 0.000 1.299 67 S CA -0.860 57.437 58.200 0.162 0.000 1.048 67 S CB 0.875 64.238 63.200 0.271 0.000 0.938 67 S HN 0.394 nan 8.310 nan 0.000 0.496 68 K N 1.974 122.432 120.400 0.096 0.000 2.276 68 K HA 0.292 4.611 4.320 -0.001 0.000 0.259 68 K C -0.017 176.626 176.600 0.072 0.000 1.001 68 K CA 0.005 56.337 56.287 0.075 0.000 0.927 68 K CB 0.460 32.986 32.500 0.044 0.000 0.969 68 K HN 0.479 nan 8.250 nan 0.000 0.490 69 R N 0.934 121.471 120.500 0.062 0.000 2.532 69 R HA 0.109 4.448 4.340 -0.001 0.000 0.297 69 R C -0.629 175.693 176.300 0.036 0.000 0.984 69 R CA -0.334 55.797 56.100 0.052 0.000 0.884 69 R CB 1.044 31.381 30.300 0.062 0.000 1.182 69 R HN 0.529 nan 8.270 nan 0.000 0.442 70 D N 2.473 122.889 120.400 0.026 0.000 2.340 70 D HA 0.005 4.644 4.640 -0.001 0.000 0.220 70 D C 0.509 176.819 176.300 0.017 0.000 1.039 70 D CA 0.265 54.276 54.000 0.019 0.000 0.866 70 D CB 0.389 41.198 40.800 0.015 0.000 0.913 70 D HN 0.237 nan 8.370 nan 0.000 0.523 71 I N 1.654 122.235 120.570 0.019 0.000 3.595 71 I HA 0.072 4.241 4.170 -0.001 0.000 0.336 71 I C -0.314 175.814 176.117 0.017 0.000 1.402 71 I CA -0.098 61.209 61.300 0.013 0.000 1.223 71 I CB -2.129 35.874 38.000 0.005 0.000 1.455 71 I HN -0.088 nan 8.210 nan 0.000 0.456 72 S N 0.953 116.666 115.700 0.022 0.000 3.611 72 S HA -0.252 4.217 4.470 -0.001 0.000 0.816 72 S C 1.207 175.832 174.600 0.042 0.000 1.606 72 S CA 0.294 58.511 58.200 0.028 0.000 1.362 72 S CB -0.642 62.571 63.200 0.021 0.000 0.349 72 S HN 0.693 nan 8.310 nan 0.000 0.633 73 A N 1.157 124.008 122.820 0.051 0.000 2.250 73 A HA 0.436 4.755 4.320 -0.001 0.000 0.208 73 A C 2.155 179.788 177.584 0.081 0.000 1.254 73 A CA 0.964 53.047 52.037 0.076 0.000 0.858 73 A CB -1.528 17.521 19.000 0.082 0.000 0.820 73 A HN 1.743 nan 8.150 nan 0.000 0.484 74 G N 0.888 109.724 108.800 0.059 0.000 2.517 74 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.222 74 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.222 74 G C 1.351 176.304 174.900 0.088 0.000 1.109 74 G CA 1.092 46.225 45.100 0.056 0.000 0.746 74 G HN 0.708 nan 8.290 nan 0.000 0.576 75 E N 1.104 121.369 120.200 0.109 0.000 2.393 75 E HA -0.271 4.078 4.350 -0.001 0.000 0.201 75 E C 2.115 178.807 176.600 0.153 0.000 1.025 75 E CA 1.594 58.098 56.400 0.173 0.000 0.856 75 E CB -0.481 29.326 29.700 0.177 0.000 0.771 75 E HN 0.581 nan 8.360 nan 0.000 0.526 76 Q N 0.889 120.756 119.800 0.111 0.000 2.290 76 Q HA -0.223 4.116 4.340 -0.001 0.000 0.211 76 Q C 2.062 178.055 176.000 -0.010 0.000 0.991 76 Q CA 2.114 57.941 55.803 0.040 0.000 0.893 76 Q CB -0.063 28.710 28.738 0.058 0.000 0.913 76 Q HN 0.218 nan 8.270 nan 0.000 0.428 77 R N 0.162 120.703 120.500 0.070 0.000 2.136 77 R HA -0.285 4.054 4.340 -0.001 0.000 0.242 77 R C 2.223 178.524 176.300 0.000 0.000 1.131 77 R CA 2.178 58.332 56.100 0.090 0.000 0.937 77 R CB -0.992 29.478 30.300 0.284 0.000 0.863 77 R HN 0.591 nan 8.270 nan 0.000 0.435 78 Q N 0.908 120.757 119.800 0.081 0.000 1.998 78 Q HA -0.233 4.106 4.340 -0.001 0.000 0.209 78 Q C 2.233 178.122 176.000 -0.185 0.000 1.002 78 Q CA 2.352 58.113 55.803 -0.070 0.000 0.858 78 Q CB -0.136 28.650 28.738 0.080 0.000 0.932 78 Q HN 0.247 nan 8.270 nan 0.000 0.416 79 K N -0.100 120.172 120.400 -0.213 0.000 2.015 79 K HA -0.287 4.032 4.320 -0.001 0.000 0.220 79 K C 1.502 177.929 176.600 -0.288 0.000 1.055 79 K CA 2.294 58.374 56.287 -0.344 0.000 0.951 79 K CB -0.394 31.723 32.500 -0.639 0.000 0.725 79 K HN 0.317 nan 8.250 nan 0.000 0.449 80 D N 0.217 120.471 120.400 -0.245 0.000 2.088 80 D HA -0.174 4.465 4.640 -0.001 0.000 0.191 80 D C 2.137 178.292 176.300 -0.243 0.000 0.992 80 D CA 1.177 55.054 54.000 -0.205 0.000 0.831 80 D CB -0.430 40.282 40.800 -0.147 0.000 0.973 80 D HN 0.276 nan 8.370 nan 0.000 0.447 81 R N 0.417 120.735 120.500 -0.303 0.000 2.119 81 R HA -0.141 4.198 4.340 -0.001 0.000 0.246 81 R C 2.628 178.665 176.300 -0.438 0.000 1.146 81 R CA 0.678 56.500 56.100 -0.464 0.000 0.962 81 R CB -1.040 28.788 30.300 -0.786 0.000 0.863 81 R HN 0.327 nan 8.270 nan 0.000 0.442 82 L N 0.926 121.937 121.223 -0.354 0.000 2.017 82 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 82 L C 2.567 179.253 176.870 -0.307 0.000 1.073 82 L CA 1.365 56.017 54.840 -0.313 0.000 0.745 82 L CB -0.485 41.409 42.059 -0.275 0.000 0.894 82 L HN 0.237 nan 8.230 nan 0.000 0.432 83 E N 0.190 120.236 120.200 -0.257 0.000 2.070 83 E HA -0.289 4.060 4.350 -0.001 0.000 0.197 83 E C 2.032 178.530 176.600 -0.169 0.000 1.004 83 E CA 1.670 57.950 56.400 -0.200 0.000 0.805 83 E CB -0.171 29.432 29.700 -0.161 0.000 0.744 83 E HN 0.567 nan 8.360 nan 0.000 0.451 84 E N 0.644 120.742 120.200 -0.170 0.000 2.118 84 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 84 E C 2.018 178.551 176.600 -0.113 0.000 0.992 84 E CA 0.876 57.211 56.400 -0.109 0.000 0.804 84 E CB 0.019 29.656 29.700 -0.105 0.000 0.741 84 E HN 0.242 nan 8.360 nan 0.000 0.458 85 E N -0.605 119.391 120.200 -0.340 0.000 2.204 85 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 85 E C 1.044 177.368 176.600 -0.460 0.000 0.990 85 E CA 1.076 57.004 56.400 -0.787 0.000 0.821 85 E CB 0.128 29.364 29.700 -0.773 0.000 0.750 85 E HN 0.394 nan 8.360 nan 0.000 0.477 86 G N 0.423 109.072 108.800 -0.252 0.000 2.245 86 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.130 86 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.130 86 G C -0.278 174.487 174.900 -0.225 0.000 1.040 86 G CA -0.089 44.933 45.100 -0.129 0.000 0.713 86 G HN 0.084 nan 8.290 nan 0.000 0.488 87 V N 0.819 120.523 119.914 -0.350 0.000 2.350 87 V HA 0.372 4.491 4.120 -0.001 0.000 0.285 87 V C 0.497 176.372 176.094 -0.366 0.000 1.014 87 V CA -0.775 61.142 62.300 -0.638 0.000 0.831 87 V CB 1.436 32.866 31.823 -0.656 0.000 1.000 87 V HN 0.431 nan 8.190 nan 0.000 0.433 88 E N 5.209 125.286 120.200 -0.206 0.000 2.406 88 E HA 0.286 4.636 4.350 -0.001 0.000 0.258 88 E C -0.616 176.011 176.600 0.045 0.000 1.043 88 E CA 0.385 56.807 56.400 0.036 0.000 0.929 88 E CB 0.503 30.331 29.700 0.214 0.000 0.969 88 E HN 0.547 nan 8.360 nan 0.000 0.462 89 I N 3.564 124.146 120.570 0.019 0.000 2.646 89 I HA 0.420 4.589 4.170 -0.001 0.000 0.299 89 I C -0.610 175.586 176.117 0.132 0.000 1.036 89 I CA -1.294 60.005 61.300 -0.002 0.000 1.074 89 I CB 1.081 39.018 38.000 -0.105 0.000 1.258 89 I HN 0.424 nan 8.210 nan 0.000 0.430 90 Y N 1.366 121.722 120.300 0.093 0.000 2.576 90 Y HA 0.659 5.208 4.550 -0.002 0.000 0.346 90 Y C -0.836 175.147 175.900 0.138 0.000 1.018 90 Y CA -1.243 56.919 58.100 0.104 0.000 1.050 90 Y CB 0.809 39.310 38.460 0.068 0.000 1.280 90 Y HN 0.449 nan 8.280 nan 0.000 0.474 91 Q N 1.414 121.375 119.800 0.269 0.000 2.260 91 Q HA 0.466 4.805 4.340 -0.001 0.000 0.242 91 Q C 0.139 176.241 176.000 0.170 0.000 0.932 91 Q CA -0.227 55.643 55.803 0.112 0.000 0.891 91 Q CB 1.736 30.505 28.738 0.052 0.000 1.222 91 Q HN 0.951 nan 8.270 nan 0.000 0.453 92 T N -2.788 111.798 114.554 0.053 0.000 3.030 92 T HA 0.267 4.616 4.350 -0.001 0.000 0.274 92 T C 0.611 175.329 174.700 0.030 0.000 1.187 92 T CA -0.329 61.823 62.100 0.086 0.000 0.949 92 T CB 0.186 69.090 68.868 0.060 0.000 2.268 92 T HN 0.477 nan 8.240 nan 0.000 0.554 93 S N -0.060 115.651 115.700 0.018 0.000 2.562 93 S HA 0.456 4.925 4.470 -0.001 0.000 0.246 93 S C -0.042 174.549 174.600 -0.015 0.000 1.056 93 S CA -0.587 57.615 58.200 0.002 0.000 1.042 93 S CB -0.605 62.602 63.200 0.012 0.000 0.822 93 S HN 0.513 nan 8.310 nan 0.000 0.465 94 L N 1.411 122.612 121.223 -0.036 0.000 2.804 94 L HA 0.475 4.814 4.340 -0.001 0.000 0.294 94 L C 1.099 177.894 176.870 -0.123 0.000 1.355 94 L CA 0.147 54.950 54.840 -0.061 0.000 0.749 94 L CB 0.005 42.035 42.059 -0.047 0.000 1.103 94 L HN 0.457 nan 8.230 nan 0.000 0.542 95 G N -0.370 108.345 108.800 -0.142 0.000 2.587 95 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.246 95 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.246 95 G C 0.554 175.227 174.900 -0.380 0.000 1.058 95 G CA 0.562 45.490 45.100 -0.287 0.000 0.658 95 G HN 0.523 nan 8.290 nan 0.000 0.538 96 E N 1.070 121.114 120.200 -0.259 0.000 0.826 96 E HA -0.176 4.174 4.350 -0.001 0.000 0.235 96 E C -0.110 176.392 176.600 -0.162 0.000 0.504 96 E CA 0.360 56.653 56.400 -0.179 0.000 0.724 96 E CB -0.814 28.838 29.700 -0.080 0.000 0.943 96 E HN 0.631 nan 8.360 nan 0.000 0.270 97 Y N 1.237 121.493 120.300 -0.074 0.000 2.996 97 Y HA -0.182 4.368 4.550 -0.001 0.000 0.347 97 Y C 1.124 176.896 175.900 -0.212 0.000 1.276 97 Y CA 0.852 58.874 58.100 -0.131 0.000 1.601 97 Y CB 0.303 38.711 38.460 -0.086 0.000 1.193 97 Y HN 0.233 nan 8.280 nan 0.000 0.582 98 K N 4.537 124.795 120.400 -0.238 0.000 2.498 98 K HA 0.599 4.918 4.320 -0.001 0.000 0.254 98 K C -1.750 174.534 176.600 -0.526 0.000 0.933 98 K CA -0.916 55.105 56.287 -0.443 0.000 0.806 98 K CB 1.251 33.358 32.500 -0.654 0.000 1.301 98 K HN 0.491 nan 8.250 nan 0.000 0.432 99 L N 0.651 121.743 121.223 -0.219 0.000 2.376 99 L HA 0.528 4.867 4.340 -0.001 0.000 0.258 99 L C -0.890 176.054 176.870 0.123 0.000 1.013 99 L CA -0.685 54.148 54.840 -0.011 0.000 0.822 99 L CB 1.257 43.321 42.059 0.008 0.000 1.388 99 L HN 0.764 nan 8.230 nan 0.000 0.413 100 N N 2.200 121.050 118.700 0.250 0.000 2.406 100 N HA -0.016 4.723 4.740 -0.001 0.000 0.269 100 N C 1.002 176.590 175.510 0.131 0.000 1.210 100 N CA -0.370 52.786 53.050 0.176 0.000 0.966 100 N CB 0.570 39.130 38.487 0.121 0.000 1.293 100 N HN 0.651 nan 8.380 nan 0.000 0.491 101 L N 6.743 128.022 121.223 0.093 0.000 1.978 101 L HA -0.102 4.238 4.340 -0.001 0.000 0.218 101 L C -0.752 176.149 176.870 0.052 0.000 1.075 101 L CA 2.232 57.114 54.840 0.071 0.000 0.767 101 L CB -1.978 40.107 42.059 0.045 0.000 0.890 101 L HN 0.444 nan 8.230 nan 0.000 0.434 102 P HA -0.167 nan 4.420 nan 0.000 0.215 102 P C 1.600 178.882 177.300 -0.030 0.000 1.157 102 P CA 1.314 64.416 63.100 0.003 0.000 0.868 102 P CB 0.063 31.761 31.700 -0.004 0.000 0.788 103 E N -0.696 119.453 120.200 -0.084 0.000 1.995 103 E HA -0.168 4.181 4.350 -0.001 0.000 0.207 103 E C 0.110 176.577 176.600 -0.222 0.000 1.016 103 E CA 1.018 57.275 56.400 -0.239 0.000 0.865 103 E CB -0.519 28.907 29.700 -0.457 0.000 0.797 103 E HN 0.237 nan 8.360 nan 0.000 0.491 104 Y N 0.367 120.680 120.300 0.021 0.000 2.640 104 Y HA 0.216 4.766 4.550 -0.001 0.000 0.355 104 Y C 0.167 176.080 175.900 0.022 0.000 1.088 104 Y CA -0.465 57.643 58.100 0.014 0.000 1.443 104 Y CB 0.261 38.714 38.460 -0.012 0.000 1.224 104 Y HN 0.136 nan 8.280 nan 0.000 0.516 105 M N 3.623 123.318 119.600 0.159 0.000 2.323 105 M HA 0.267 4.746 4.480 -0.001 0.000 0.278 105 M C -2.107 174.312 176.300 0.198 0.000 1.069 105 M CA -1.100 54.287 55.300 0.145 0.000 0.950 105 M CB 0.886 33.539 32.600 0.089 0.000 1.879 105 M HN 0.453 nan 8.290 nan 0.000 0.491 106 W N 5.564 126.864 121.300 0.000 0.000 2.218 106 W HA 0.637 5.297 4.660 0.000 0.000 0.326 106 W C -0.817 175.710 176.519 0.015 0.000 1.276 106 W CA 0.125 57.470 57.345 -0.001 0.000 1.210 106 W CB 0.750 30.192 29.460 -0.030 0.000 1.143 106 W HN 0.692 nan 8.180 nan 0.000 0.563 107 K N 6.542 126.668 120.400 -0.456 0.000 2.834 107 K HA 0.151 4.470 4.320 -0.001 0.000 0.259 107 K C -2.015 174.274 176.600 -0.517 0.000 1.158 107 K CA -1.093 54.937 56.287 -0.428 0.000 1.068 107 K CB 0.753 33.160 32.500 -0.155 0.000 1.324 107 K HN 0.282 nan 8.250 nan 0.000 0.552 108 P HA 0.000 nan 4.420 nan 0.000 0.216 108 P CA 0.000 62.828 63.100 -0.453 0.000 0.800 108 P CB 0.000 31.430 31.700 -0.449 0.000 0.726