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 1yij_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.659 176.600 0.098 0.000 0.988 4 K CA 0.000 56.340 56.287 0.089 0.000 0.838 4 K CB 0.000 32.590 32.500 0.150 0.000 1.064 5 P HA 0.198 nan 4.420 nan 0.000 0.272 5 P C -0.007 177.366 177.300 0.122 0.000 1.223 5 P CA -0.374 62.770 63.100 0.073 0.000 0.784 5 P CB 0.676 32.398 31.700 0.036 0.000 0.923 6 A N 1.304 124.184 122.820 0.100 0.000 2.168 6 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 6 A C 1.991 179.628 177.584 0.089 0.000 1.152 6 A CA 1.246 53.362 52.037 0.131 0.000 0.716 6 A CB -1.225 17.825 19.000 0.083 0.000 0.794 6 A HN 0.615 nan 8.150 nan 0.000 0.465 7 S N -0.205 115.516 115.700 0.035 0.000 2.419 7 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 7 S C 1.766 176.320 174.600 -0.077 0.000 1.019 7 S CA 1.634 59.826 58.200 -0.012 0.000 0.982 7 S CB -0.600 62.589 63.200 -0.019 0.000 0.789 7 S HN 0.562 nan 8.310 nan 0.000 0.490 8 M N -0.599 118.921 119.600 -0.134 0.000 2.419 8 M HA 0.151 4.631 4.480 -0.000 0.000 0.264 8 M C 0.793 176.656 176.300 -0.729 0.000 1.082 8 M CA 1.113 56.142 55.300 -0.452 0.000 1.119 8 M CB -0.082 32.154 32.600 -0.607 0.000 1.398 8 M HN 0.398 nan 8.290 nan 0.000 0.453 9 Y N -1.417 118.884 120.300 0.000 0.000 2.540 9 Y HA 0.204 4.754 4.550 -0.000 0.000 0.257 9 Y C 1.972 177.878 175.900 0.009 0.000 1.090 9 Y CA -0.528 57.575 58.100 0.006 0.000 1.242 9 Y CB -0.049 38.421 38.460 0.017 0.000 1.325 9 Y HN 0.111 nan 8.280 nan 0.000 0.544 10 R N 0.397 120.966 120.500 0.115 0.000 2.241 10 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 10 R C -0.671 175.657 176.300 0.047 0.000 1.101 10 R CA 1.064 57.210 56.100 0.076 0.000 0.995 10 R CB -0.367 29.963 30.300 0.049 0.000 0.870 10 R HN 0.094 nan 8.270 nan 0.000 0.463 11 D N 1.200 121.617 120.400 0.029 0.000 2.283 11 D HA 0.192 4.832 4.640 -0.000 0.000 0.248 11 D C 0.515 176.832 176.300 0.028 0.000 1.072 11 D CA -0.328 53.682 54.000 0.016 0.000 0.929 11 D CB 1.488 42.284 40.800 -0.007 0.000 1.182 11 D HN 0.113 nan 8.370 nan 0.000 0.433 12 I N 1.511 122.096 120.570 0.025 0.000 3.731 12 I HA -0.031 4.139 4.170 -0.000 0.000 0.341 12 I C 1.261 177.391 176.117 0.023 0.000 1.532 12 I CA -0.117 61.202 61.300 0.032 0.000 1.163 12 I CB -0.036 37.984 38.000 0.034 0.000 1.339 12 I HN 0.271 nan 8.210 nan 0.000 0.449 13 D N 1.092 121.499 120.400 0.011 0.000 2.289 13 D HA -0.058 4.582 4.640 -0.000 0.000 0.207 13 D C 0.677 176.980 176.300 0.005 0.000 0.966 13 D CA 0.409 54.411 54.000 0.004 0.000 0.868 13 D CB 0.336 41.130 40.800 -0.009 0.000 0.943 13 D HN 0.274 nan 8.370 nan 0.000 0.514 14 K N 1.073 121.478 120.400 0.008 0.000 2.090 14 K HA 0.382 4.702 4.320 -0.000 0.000 0.250 14 K C -2.306 174.312 176.600 0.031 0.000 1.004 14 K CA -1.604 54.686 56.287 0.006 0.000 0.919 14 K CB 0.539 33.032 32.500 -0.012 0.000 1.045 14 K HN -0.047 nan 8.250 nan 0.000 0.471 15 P HA -0.010 nan 4.420 nan 0.000 0.271 15 P C -1.180 176.184 177.300 0.108 0.000 1.233 15 P CA -0.225 62.913 63.100 0.064 0.000 0.789 15 P CB 0.442 32.181 31.700 0.066 0.000 0.951 16 A N 1.612 124.501 122.820 0.114 0.000 2.488 16 A HA 0.174 4.494 4.320 -0.000 0.000 0.249 16 A C -0.928 176.796 177.584 0.232 0.000 1.083 16 A CA 0.345 52.467 52.037 0.141 0.000 0.768 16 A CB -0.813 18.245 19.000 0.097 0.000 1.017 16 A HN 0.541 nan 8.150 nan 0.000 0.496 17 Y N 3.177 123.521 120.300 0.073 0.000 2.681 17 Y HA 0.380 4.930 4.550 -0.000 0.000 0.347 17 Y C 1.069 177.023 175.900 0.090 0.000 1.029 17 Y CA -0.147 58.006 58.100 0.089 0.000 1.279 17 Y CB 1.132 39.647 38.460 0.091 0.000 1.096 17 Y HN 0.757 nan 8.280 nan 0.000 0.580 18 T N -1.008 113.525 114.554 -0.036 0.000 2.966 18 T HA 0.223 4.573 4.350 -0.000 0.000 0.254 18 T C 0.485 175.127 174.700 -0.096 0.000 0.961 18 T CA -0.285 61.778 62.100 -0.062 0.000 0.915 18 T CB 0.052 68.928 68.868 0.014 0.000 1.186 18 T HN 0.201 nan 8.240 nan 0.000 0.505 19 R N 3.025 123.494 120.500 -0.053 0.000 2.816 19 R HA 0.156 4.496 4.340 -0.000 0.000 0.344 19 R C 0.954 177.217 176.300 -0.063 0.000 1.065 19 R CA -0.026 56.083 56.100 0.014 0.000 0.995 19 R CB -0.598 29.857 30.300 0.258 0.000 0.984 19 R HN 0.547 nan 8.270 nan 0.000 0.435 20 R N 1.749 122.184 120.500 -0.109 0.000 2.316 20 R HA -0.085 4.255 4.340 -0.000 0.000 0.202 20 R C 1.107 177.300 176.300 -0.178 0.000 1.029 20 R CA 0.727 56.753 56.100 -0.124 0.000 1.018 20 R CB 0.274 30.519 30.300 -0.093 0.000 0.888 20 R HN 0.580 nan 8.270 nan 0.000 0.471 21 E N -0.236 119.770 120.200 -0.322 0.000 2.481 21 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 21 E C 0.380 176.577 176.600 -0.671 0.000 1.047 21 E CA 0.903 56.984 56.400 -0.531 0.000 0.867 21 E CB 0.056 29.322 29.700 -0.724 0.000 0.858 21 E HN 0.526 nan 8.360 nan 0.000 0.513 22 Y N 0.132 120.407 120.300 -0.040 0.000 2.499 22 Y HA 0.403 4.952 4.550 -0.000 0.000 0.253 22 Y C 0.785 176.677 175.900 -0.013 0.000 1.105 22 Y CA -0.501 57.588 58.100 -0.019 0.000 1.240 22 Y CB 0.999 39.456 38.460 -0.006 0.000 1.289 22 Y HN -0.145 nan 8.280 nan 0.000 0.534 23 I N 1.257 121.849 120.570 0.038 0.000 2.465 23 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 23 I C -0.149 175.968 176.117 0.000 0.000 1.014 23 I CA -0.704 60.603 61.300 0.011 0.000 1.093 23 I CB 2.044 39.947 38.000 -0.162 0.000 1.267 23 I HN -0.009 nan 8.210 nan 0.000 0.431 24 T N 0.653 115.231 114.554 0.039 0.000 2.916 24 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 24 T C 0.562 175.282 174.700 0.034 0.000 1.064 24 T CA -0.175 61.938 62.100 0.022 0.000 1.011 24 T CB 1.815 70.698 68.868 0.025 0.000 1.152 24 T HN 1.110 nan 8.240 nan 0.000 0.510 25 G N 1.022 109.833 108.800 0.019 0.000 2.198 25 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 25 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 25 G C -0.025 174.884 174.900 0.014 0.000 1.042 25 G CA 0.069 45.182 45.100 0.022 0.000 0.791 25 G HN 0.999 nan 8.290 nan 0.000 0.502 26 I N 1.179 121.747 120.570 -0.002 0.000 2.396 26 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 26 I C -1.345 174.751 176.117 -0.034 0.000 1.056 26 I CA -1.926 59.362 61.300 -0.021 0.000 1.365 26 I CB 0.744 38.721 38.000 -0.038 0.000 1.407 26 I HN -0.063 nan 8.210 nan 0.000 0.509 27 P HA 0.051 nan 4.420 nan 0.000 0.266 27 P C 0.302 177.557 177.300 -0.074 0.000 1.195 27 P CA -0.139 62.935 63.100 -0.043 0.000 0.768 27 P CB 0.467 32.144 31.700 -0.037 0.000 0.838 28 G N 1.338 110.125 108.800 -0.022 0.000 2.594 28 G HA2 0.250 4.210 3.960 -0.000 0.000 0.243 28 G HA3 0.250 4.210 3.960 -0.000 0.000 0.243 28 G C -0.108 174.789 174.900 -0.004 0.000 1.229 28 G CA -0.317 44.777 45.100 -0.010 0.000 0.843 28 G HN 0.515 nan 8.290 nan 0.000 0.578 29 S N -0.305 115.404 115.700 0.015 0.000 2.528 29 S HA 0.142 4.612 4.470 -0.000 0.000 0.277 29 S C 1.356 176.089 174.600 0.221 0.000 1.297 29 S CA -0.496 57.773 58.200 0.115 0.000 1.052 29 S CB 0.624 63.871 63.200 0.077 0.000 0.917 29 S HN 0.544 nan 8.310 nan 0.000 0.492 30 K N 3.780 124.410 120.400 0.383 0.000 2.486 30 K HA 0.154 4.474 4.320 -0.000 0.000 0.194 30 K C 0.125 176.749 176.600 0.041 0.000 1.033 30 K CA 0.395 56.748 56.287 0.111 0.000 1.004 30 K CB -0.151 32.312 32.500 -0.062 0.000 0.798 30 K HN 0.654 nan 8.250 nan 0.000 0.495 31 I N 1.726 122.326 120.570 0.050 0.000 2.581 31 I HA -0.107 4.063 4.170 -0.000 0.000 0.285 31 I C 1.493 177.606 176.117 -0.006 0.000 1.129 31 I CA -0.370 60.910 61.300 -0.034 0.000 1.397 31 I CB 1.004 38.930 38.000 -0.124 0.000 1.399 31 I HN 0.142 nan 8.210 nan 0.000 0.537 32 A N 6.481 129.291 122.820 -0.017 0.000 1.855 32 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 32 A C 0.751 178.355 177.584 0.034 0.000 1.191 32 A CA 1.309 53.354 52.037 0.014 0.000 0.613 32 A CB -0.052 18.953 19.000 0.009 0.000 0.829 32 A HN 0.819 nan 8.150 nan 0.000 0.442 33 Q N -3.997 115.805 119.800 0.002 0.000 2.482 33 Q HA 0.571 4.911 4.340 -0.000 0.000 0.286 33 Q C -0.641 175.337 176.000 -0.037 0.000 1.007 33 Q CA -0.560 55.277 55.803 0.057 0.000 0.801 33 Q CB 1.285 30.067 28.738 0.072 0.000 1.455 33 Q HN 0.401 nan 8.270 nan 0.000 0.398 34 H N -0.468 118.603 119.070 0.003 0.000 2.604 34 H HA 0.279 4.835 4.556 -0.000 0.000 0.273 34 H C -0.524 174.847 175.328 0.072 0.000 0.971 34 H CA 0.324 56.353 56.048 -0.033 0.000 1.249 34 H CB 0.899 30.587 29.762 -0.124 0.000 1.449 34 H HN 0.165 nan 8.280 nan 0.000 0.512 35 K N 1.210 121.732 120.400 0.203 0.000 2.339 35 K HA 0.452 4.772 4.320 -0.000 0.000 0.264 35 K C -0.924 175.755 176.600 0.132 0.000 0.986 35 K CA -0.233 56.157 56.287 0.172 0.000 0.866 35 K CB 2.171 34.766 32.500 0.158 0.000 1.103 35 K HN 0.019 nan 8.250 nan 0.000 0.441 36 M N 0.521 120.207 119.600 0.144 0.000 2.796 36 M HA 0.531 5.011 4.480 -0.000 0.000 0.303 36 M C 0.703 177.049 176.300 0.077 0.000 1.240 36 M CA -0.321 55.053 55.300 0.123 0.000 0.831 36 M CB 1.909 34.612 32.600 0.171 0.000 1.750 36 M HN 0.834 nan 8.290 nan 0.000 0.484 37 G N 0.828 109.609 108.800 -0.032 0.000 2.498 37 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.251 37 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.251 37 G C -0.615 174.118 174.900 -0.278 0.000 1.170 37 G CA -0.523 44.309 45.100 -0.447 0.000 0.944 37 G HN 0.693 nan 8.290 nan 0.000 0.567 38 R N 1.527 121.868 120.500 -0.265 0.000 2.825 38 R HA 0.266 4.606 4.340 -0.000 0.000 0.261 38 R C 1.500 177.786 176.300 -0.023 0.000 1.341 38 R CA 0.318 56.355 56.100 -0.104 0.000 1.353 38 R CB 0.354 30.622 30.300 -0.054 0.000 1.191 38 R HN 0.673 nan 8.270 nan 0.000 0.590 39 K N 0.465 120.858 120.400 -0.012 0.000 2.555 39 K HA -0.107 4.213 4.320 -0.000 0.000 0.193 39 K C 0.897 177.510 176.600 0.021 0.000 1.032 39 K CA 0.911 57.210 56.287 0.020 0.000 1.004 39 K CB 0.321 32.842 32.500 0.034 0.000 0.804 39 K HN 0.404 nan 8.250 nan 0.000 0.496 40 Q N 0.655 120.463 119.800 0.013 0.000 2.408 40 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 40 Q C 0.259 176.269 176.000 0.017 0.000 0.919 40 Q CA 0.272 56.082 55.803 0.012 0.000 0.932 40 Q CB 0.458 29.198 28.738 0.003 0.000 1.058 40 Q HN 0.258 nan 8.270 nan 0.000 0.517 41 K N 0.497 120.919 120.400 0.036 0.000 2.177 41 K HA 0.147 4.467 4.320 -0.000 0.000 0.238 41 K C -0.838 175.798 176.600 0.061 0.000 1.015 41 K CA -0.557 55.763 56.287 0.054 0.000 0.922 41 K CB 1.011 33.576 32.500 0.108 0.000 1.127 41 K HN -0.162 nan 8.250 nan 0.000 0.469 42 D N 0.350 120.785 120.400 0.059 0.000 2.198 42 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 42 D C 0.378 176.699 176.300 0.035 0.000 1.010 42 D CA -0.262 53.747 54.000 0.015 0.000 0.880 42 D CB 1.925 42.719 40.800 -0.009 0.000 1.209 42 D HN 0.654 nan 8.370 nan 0.000 0.451 43 A N 1.581 124.281 122.820 -0.200 0.000 2.019 43 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 43 A C 1.348 178.862 177.584 -0.115 0.000 1.164 43 A CA 1.317 53.015 52.037 -0.565 0.000 0.644 43 A CB -0.119 18.159 19.000 -1.205 0.000 0.805 43 A HN 0.469 nan 8.150 nan 0.000 0.449 44 D N 0.315 120.698 120.400 -0.029 0.000 2.312 44 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 44 D C 0.310 176.644 176.300 0.056 0.000 0.964 44 D CA 0.701 54.724 54.000 0.038 0.000 0.877 44 D CB -0.277 40.531 40.800 0.013 0.000 0.924 44 D HN 0.378 nan 8.370 nan 0.000 0.515 45 D N -0.181 120.242 120.400 0.039 0.000 2.352 45 D HA -0.043 4.597 4.640 -0.000 0.000 0.232 45 D C -0.176 175.947 176.300 -0.296 0.000 1.055 45 D CA 0.376 54.297 54.000 -0.132 0.000 0.891 45 D CB -0.041 40.619 40.800 -0.233 0.000 0.897 45 D HN 0.292 nan 8.370 nan 0.000 0.529 46 Y N -0.841 119.484 120.300 0.041 0.000 2.446 46 Y HA 0.292 4.842 4.550 -0.000 0.000 0.345 46 Y C -1.530 174.428 175.900 0.097 0.000 0.984 46 Y CA -2.211 55.943 58.100 0.089 0.000 1.058 46 Y CB 1.688 40.245 38.460 0.161 0.000 1.220 46 Y HN -0.247 nan 8.280 nan 0.000 0.455 47 P HA -0.015 nan 4.420 nan 0.000 0.219 47 P C -0.488 176.909 177.300 0.161 0.000 1.154 47 P CA 0.844 64.034 63.100 0.148 0.000 0.826 47 P CB 0.516 32.276 31.700 0.100 0.000 0.795 48 V N 0.981 121.009 119.914 0.190 0.000 2.398 48 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 48 V C -0.106 176.075 176.094 0.144 0.000 1.026 48 V CA -0.461 61.921 62.300 0.137 0.000 0.868 48 V CB 1.382 33.260 31.823 0.091 0.000 0.982 48 V HN -0.010 nan 8.190 nan 0.000 0.443 49 Q N 4.894 124.751 119.800 0.096 0.000 2.320 49 Q HA 0.634 4.974 4.340 -0.000 0.000 0.268 49 Q C -1.688 174.291 176.000 -0.034 0.000 1.023 49 Q CA -0.447 55.364 55.803 0.012 0.000 0.744 49 Q CB 1.684 30.496 28.738 0.122 0.000 1.246 49 Q HN 0.780 nan 8.270 nan 0.000 0.462 50 I N 2.167 122.687 120.570 -0.083 0.000 2.436 50 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 50 I C -0.495 175.749 176.117 0.211 0.000 1.010 50 I CA -0.583 60.745 61.300 0.046 0.000 1.098 50 I CB 2.296 40.310 38.000 0.023 0.000 1.266 50 I HN 0.460 nan 8.210 nan 0.000 0.434 51 S N 5.492 121.312 115.700 0.201 0.000 2.568 51 S HA 0.615 5.085 4.470 -0.000 0.000 0.302 51 S C -0.821 173.780 174.600 0.003 0.000 1.082 51 S CA -0.572 57.705 58.200 0.129 0.000 1.009 51 S CB 2.194 65.409 63.200 0.026 0.000 1.069 51 S HN 0.413 nan 8.310 nan 0.000 0.500 52 L N 3.061 124.079 121.223 -0.341 0.000 2.264 52 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 52 L C -1.277 175.514 176.870 -0.133 0.000 1.044 52 L CA -0.079 54.548 54.840 -0.354 0.000 0.807 52 L CB 0.109 41.773 42.059 -0.658 0.000 1.192 52 L HN 0.578 nan 8.230 nan 0.000 0.425 53 I N 5.771 126.306 120.570 -0.057 0.000 2.362 53 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 53 I C -0.336 175.760 176.117 -0.034 0.000 0.994 53 I CA -1.010 60.268 61.300 -0.037 0.000 1.158 53 I CB 1.804 39.795 38.000 -0.015 0.000 1.315 53 I HN 0.225 nan 8.210 nan 0.000 0.451 54 V N 6.945 126.838 119.914 -0.035 0.000 2.479 54 V HA 0.008 4.128 4.120 -0.000 0.000 0.281 54 V C 1.254 177.330 176.094 -0.029 0.000 1.031 54 V CA 0.303 62.584 62.300 -0.031 0.000 1.038 54 V CB 0.684 32.490 31.823 -0.029 0.000 0.981 54 V HN 0.791 nan 8.190 nan 0.000 0.478 55 E N 3.381 123.558 120.200 -0.038 0.000 2.481 55 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 55 E C 0.064 176.648 176.600 -0.026 0.000 1.047 55 E CA 0.320 56.699 56.400 -0.034 0.000 0.867 55 E CB 0.468 30.139 29.700 -0.049 0.000 0.858 55 E HN 0.750 nan 8.360 nan 0.000 0.513 56 E N 0.122 120.309 120.200 -0.022 0.000 2.356 56 E HA 0.227 4.577 4.350 -0.000 0.000 0.275 56 E C -1.138 175.457 176.600 -0.007 0.000 0.904 56 E CA -0.464 55.928 56.400 -0.014 0.000 0.757 56 E CB 2.086 31.777 29.700 -0.016 0.000 1.232 56 E HN -0.181 nan 8.360 nan 0.000 0.442 57 T N 1.878 116.431 114.554 -0.002 0.000 2.799 57 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 57 T C 0.035 174.740 174.700 0.009 0.000 0.947 57 T CA -0.236 61.867 62.100 0.005 0.000 1.141 57 T CB 0.012 68.885 68.868 0.008 0.000 0.891 57 T HN 0.353 nan 8.240 nan 0.000 0.533 58 V N 1.514 121.437 119.914 0.014 0.000 3.130 58 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 58 V C -1.607 174.506 176.094 0.032 0.000 1.413 58 V CA -1.316 60.996 62.300 0.022 0.000 1.053 58 V CB 2.185 34.018 31.823 0.017 0.000 1.075 58 V HN 0.625 nan 8.190 nan 0.000 0.465 59 Q N 0.918 120.745 119.800 0.045 0.000 2.331 59 Q HA 0.710 5.050 4.340 -0.000 0.000 0.267 59 Q C -1.630 174.404 176.000 0.056 0.000 1.006 59 Q CA -0.511 55.328 55.803 0.060 0.000 0.818 59 Q CB 2.523 31.314 28.738 0.089 0.000 1.276 59 Q HN 0.671 nan 8.270 nan 0.000 0.450 60 L N 3.163 124.410 121.223 0.040 0.000 2.316 60 L HA 0.512 4.852 4.340 -0.000 0.000 0.280 60 L C 0.068 176.959 176.870 0.035 0.000 1.006 60 L CA -0.769 54.089 54.840 0.030 0.000 0.836 60 L CB 1.094 43.154 42.059 0.002 0.000 1.221 60 L HN 0.366 nan 8.230 nan 0.000 0.418 61 R N 2.075 122.601 120.500 0.044 0.000 2.590 61 R HA 0.039 4.379 4.340 -0.000 0.000 0.274 61 R C 1.301 177.648 176.300 0.078 0.000 1.061 61 R CA -0.508 55.633 56.100 0.068 0.000 1.081 61 R CB 0.550 30.865 30.300 0.024 0.000 0.984 61 R HN 0.658 nan 8.270 nan 0.000 0.448 62 H N 2.163 121.196 119.070 -0.061 0.000 2.466 62 H HA -0.125 4.431 4.556 -0.000 0.000 0.297 62 H C 1.563 176.860 175.328 -0.052 0.000 1.113 62 H CA 1.718 57.730 56.048 -0.060 0.000 1.273 62 H CB -0.561 29.170 29.762 -0.052 0.000 1.371 62 H HN 0.804 nan 8.280 nan 0.000 0.528 63 G N 0.056 108.561 108.800 -0.491 0.000 2.422 63 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 63 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 63 G C 1.888 176.690 174.900 -0.163 0.000 1.146 63 G CA 0.898 45.765 45.100 -0.389 0.000 0.769 63 G HN 0.509 nan 8.290 nan 0.000 0.547 64 S N 0.117 115.762 115.700 -0.093 0.000 2.377 64 S HA 0.062 4.532 4.470 -0.000 0.000 0.223 64 S C 2.305 176.898 174.600 -0.011 0.000 1.030 64 S CA 0.212 58.392 58.200 -0.034 0.000 0.970 64 S CB -0.106 63.091 63.200 -0.005 0.000 0.830 64 S HN 0.131 nan 8.310 nan 0.000 0.473 65 L N 1.763 122.970 121.223 -0.027 0.000 2.013 65 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 65 L C 2.605 179.477 176.870 0.004 0.000 1.073 65 L CA 1.878 56.701 54.840 -0.029 0.000 0.753 65 L CB -1.646 40.349 42.059 -0.108 0.000 0.890 65 L HN 0.320 nan 8.230 nan 0.000 0.432 66 E N 0.111 120.284 120.200 -0.046 0.000 2.110 66 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 66 E C 2.148 178.735 176.600 -0.023 0.000 0.988 66 E CA 1.497 57.871 56.400 -0.044 0.000 0.804 66 E CB -0.066 29.590 29.700 -0.072 0.000 0.745 66 E HN 0.348 nan 8.360 nan 0.000 0.458 67 A N 0.257 123.059 122.820 -0.029 0.000 1.873 67 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 67 A C 2.444 180.023 177.584 -0.008 0.000 1.186 67 A CA 2.409 54.432 52.037 -0.024 0.000 0.616 67 A CB -1.037 17.946 19.000 -0.029 0.000 0.823 67 A HN 0.440 nan 8.150 nan 0.000 0.442 68 S N -0.564 115.152 115.700 0.026 0.000 2.371 68 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 68 S C 2.113 176.700 174.600 -0.021 0.000 1.029 68 S CA 1.078 59.294 58.200 0.027 0.000 0.978 68 S CB -0.507 62.764 63.200 0.117 0.000 0.833 68 S HN 0.539 nan 8.310 nan 0.000 0.466 69 R N 0.594 121.165 120.500 0.118 0.000 2.081 69 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 69 R C 2.336 178.607 176.300 -0.048 0.000 1.131 69 R CA 1.528 57.669 56.100 0.069 0.000 0.960 69 R CB -0.781 29.678 30.300 0.264 0.000 0.856 69 R HN 0.494 nan 8.270 nan 0.000 0.436 70 L N 1.119 122.331 121.223 -0.019 0.000 1.989 70 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 70 L C 2.428 179.271 176.870 -0.045 0.000 1.071 70 L CA 2.507 57.331 54.840 -0.027 0.000 0.749 70 L CB -0.755 41.291 42.059 -0.021 0.000 0.890 70 L HN 0.305 nan 8.230 nan 0.000 0.431 71 S N -1.007 114.658 115.700 -0.058 0.000 2.469 71 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 71 S C 1.876 176.422 174.600 -0.089 0.000 0.998 71 S CA 0.754 58.914 58.200 -0.067 0.000 0.957 71 S CB -0.646 62.509 63.200 -0.075 0.000 0.764 71 S HN 0.508 nan 8.310 nan 0.000 0.514 72 A N 2.620 125.360 122.820 -0.133 0.000 1.862 72 A HA 0.096 4.416 4.320 -0.000 0.000 0.211 72 A C 2.191 179.706 177.584 -0.115 0.000 1.220 72 A CA 0.957 52.898 52.037 -0.159 0.000 0.616 72 A CB -1.086 17.738 19.000 -0.292 0.000 0.878 72 A HN 0.618 nan 8.150 nan 0.000 0.453 73 N N -0.529 118.108 118.700 -0.106 0.000 2.166 73 N HA -0.190 4.550 4.740 -0.000 0.000 0.186 73 N C 2.030 177.519 175.510 -0.033 0.000 1.019 73 N CA 1.043 54.060 53.050 -0.055 0.000 0.856 73 N CB -0.159 38.338 38.487 0.018 0.000 0.993 73 N HN 0.438 nan 8.380 nan 0.000 0.426 74 R N -0.331 120.155 120.500 -0.022 0.000 2.127 74 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 74 R C 2.057 178.350 176.300 -0.012 0.000 1.134 74 R CA 1.530 57.624 56.100 -0.010 0.000 0.975 74 R CB -0.269 30.026 30.300 -0.007 0.000 0.865 74 R HN 0.399 nan 8.270 nan 0.000 0.447 75 H N 0.108 119.105 119.070 -0.121 0.000 2.403 75 H HA 0.032 4.588 4.556 -0.000 0.000 0.298 75 H C 1.941 177.156 175.328 -0.189 0.000 1.059 75 H CA 1.445 57.409 56.048 -0.141 0.000 1.363 75 H CB -0.081 29.591 29.762 -0.150 0.000 1.410 75 H HN 0.096 nan 8.280 nan 0.000 0.528 76 L N -0.196 120.877 121.223 -0.250 0.000 2.017 76 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 76 L C 2.409 179.108 176.870 -0.284 0.000 1.073 76 L CA 1.372 55.948 54.840 -0.439 0.000 0.745 76 L CB -0.485 41.133 42.059 -0.735 0.000 0.894 76 L HN 0.333 nan 8.230 nan 0.000 0.432 77 I N 0.163 120.668 120.570 -0.108 0.000 2.118 77 I HA -0.391 3.779 4.170 -0.000 0.000 0.241 77 I C 2.764 178.821 176.117 -0.100 0.000 1.070 77 I CA 1.710 63.002 61.300 -0.013 0.000 1.327 77 I CB -0.365 37.640 38.000 0.009 0.000 1.034 77 I HN 0.290 nan 8.210 nan 0.000 0.405 78 K N 0.612 120.912 120.400 -0.167 0.000 2.057 78 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 78 K C 1.893 178.326 176.600 -0.279 0.000 1.049 78 K CA 1.472 57.643 56.287 -0.193 0.000 0.931 78 K CB 0.099 32.488 32.500 -0.185 0.000 0.714 78 K HN 0.225 nan 8.250 nan 0.000 0.440 79 E N -0.033 119.890 120.200 -0.461 0.000 2.385 79 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 79 E C 1.228 177.545 176.600 -0.472 0.000 1.013 79 E CA 0.540 56.582 56.400 -0.598 0.000 0.866 79 E CB 0.528 29.591 29.700 -1.062 0.000 0.832 79 E HN 0.380 nan 8.360 nan 0.000 0.500 80 L N -0.504 120.549 121.223 -0.284 0.000 3.184 80 L HA 0.341 4.681 4.340 -0.000 0.000 0.283 80 L C 0.610 177.481 176.870 0.002 0.000 1.218 80 L CA -0.115 54.664 54.840 -0.102 0.000 1.028 80 L CB 0.569 42.633 42.059 0.009 0.000 1.400 80 L HN -0.010 nan 8.230 nan 0.000 0.591 81 G N 1.101 109.879 108.800 -0.037 0.000 2.755 81 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 81 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 81 G C 0.252 175.174 174.900 0.037 0.000 1.427 81 G CA -0.373 44.723 45.100 -0.007 0.000 0.873 81 G HN 0.422 nan 8.290 nan 0.000 0.580 82 E N 0.394 120.604 120.200 0.016 0.000 2.510 82 E HA -0.015 4.334 4.350 -0.000 0.000 0.202 82 E C 1.066 177.669 176.600 0.004 0.000 1.072 82 E CA 1.285 57.698 56.400 0.022 0.000 0.883 82 E CB 0.109 29.812 29.700 0.005 0.000 0.818 82 E HN 0.655 nan 8.360 nan 0.000 0.548 83 E N -0.123 120.076 120.200 -0.002 0.000 3.293 83 E HA 0.124 4.474 4.350 -0.000 0.000 0.174 83 E C 0.116 176.690 176.600 -0.045 0.000 0.958 83 E CA -0.421 55.948 56.400 -0.050 0.000 1.352 83 E CB 1.017 30.696 29.700 -0.035 0.000 1.066 83 E HN 0.133 nan 8.360 nan 0.000 0.448 84 G N 0.896 109.711 108.800 0.025 0.000 2.690 84 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.239 84 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.239 84 G C -0.068 174.856 174.900 0.040 0.000 1.233 84 G CA -0.167 45.001 45.100 0.113 0.000 0.847 84 G HN 0.102 nan 8.290 nan 0.000 0.588 85 D N 0.097 120.584 120.400 0.144 0.000 2.551 85 D HA 0.365 5.005 4.640 -0.000 0.000 0.223 85 D C -0.412 176.131 176.300 0.405 0.000 1.144 85 D CA -0.014 54.101 54.000 0.191 0.000 1.025 85 D CB -0.551 40.346 40.800 0.161 0.000 1.085 85 D HN 0.394 nan 8.370 nan 0.000 0.506 86 Y N -0.941 119.481 120.300 0.203 0.000 2.689 86 Y HA 0.535 5.085 4.550 -0.000 0.000 0.333 86 Y C -1.855 174.011 175.900 -0.056 0.000 1.208 86 Y CA -1.503 56.600 58.100 0.005 0.000 1.055 86 Y CB 0.950 39.394 38.460 -0.028 0.000 1.304 86 Y HN 0.036 nan 8.280 nan 0.000 0.455 87 K N 2.509 122.958 120.400 0.081 0.000 2.589 87 K HA 0.550 4.870 4.320 -0.000 0.000 0.253 87 K C -2.090 174.693 176.600 0.305 0.000 0.974 87 K CA -0.802 55.558 56.287 0.122 0.000 0.835 87 K CB 2.238 34.742 32.500 0.007 0.000 1.272 87 K HN 0.999 nan 8.250 nan 0.000 0.444 88 M N 2.233 122.032 119.600 0.331 0.000 2.508 88 M HA 0.453 4.933 4.480 -0.000 0.000 0.327 88 M C -1.382 175.095 176.300 0.295 0.000 1.160 88 M CA -0.061 55.408 55.300 0.282 0.000 0.980 88 M CB 2.551 35.286 32.600 0.225 0.000 1.693 88 M HN 0.791 nan 8.290 nan 0.000 0.452 89 T N 4.133 118.877 114.554 0.317 0.000 2.893 89 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 89 T C -1.467 173.396 174.700 0.271 0.000 1.027 89 T CA -0.592 61.680 62.100 0.288 0.000 0.988 89 T CB 1.621 70.657 68.868 0.281 0.000 1.043 89 T HN 0.609 nan 8.240 nan 0.000 0.461 90 L N 4.490 125.799 121.223 0.145 0.000 2.297 90 L HA 0.421 4.761 4.340 -0.000 0.000 0.277 90 L C 1.484 178.336 176.870 -0.030 0.000 1.040 90 L CA -0.443 54.292 54.840 -0.175 0.000 0.867 90 L CB 0.287 42.139 42.059 -0.345 0.000 1.244 90 L HN 0.610 nan 8.230 nan 0.000 0.433 91 R N 1.567 122.052 120.500 -0.024 0.000 2.280 91 R HA 0.098 4.438 4.340 -0.000 0.000 0.207 91 R C -0.166 176.229 176.300 0.158 0.000 1.043 91 R CA 0.231 56.398 56.100 0.111 0.000 1.006 91 R CB -0.269 30.087 30.300 0.094 0.000 0.885 91 R HN 0.331 nan 8.270 nan 0.000 0.467 92 K N 1.287 121.691 120.400 0.008 0.000 2.130 92 K HA 0.344 4.664 4.320 -0.000 0.000 0.268 92 K C -0.849 175.755 176.600 0.008 0.000 0.983 92 K CA -0.638 55.691 56.287 0.071 0.000 0.893 92 K CB 0.979 33.456 32.500 -0.039 0.000 1.066 92 K HN -0.133 nan 8.250 nan 0.000 0.450 93 F N 2.250 122.171 119.950 -0.047 0.000 2.546 93 F HA 0.319 4.846 4.527 -0.000 0.000 0.320 93 F C -1.721 173.873 175.800 -0.343 0.000 1.076 93 F CA -2.359 55.529 58.000 -0.187 0.000 0.928 93 F CB 1.740 40.478 39.000 -0.436 0.000 1.189 93 F HN 0.294 nan 8.300 nan 0.000 0.465 94 P HA 0.115 nan 4.420 nan 0.000 0.238 94 P C 0.079 177.296 177.300 -0.139 0.000 1.794 94 P CA 0.128 63.169 63.100 -0.098 0.000 1.088 94 P CB -0.038 31.639 31.700 -0.040 0.000 1.923 95 H N 0.210 119.327 119.070 0.078 0.000 2.482 95 H HA -0.002 4.554 4.556 -0.000 0.000 0.286 95 H C 0.918 176.262 175.328 0.026 0.000 1.017 95 H CA 0.639 56.711 56.048 0.041 0.000 1.322 95 H CB 0.148 29.932 29.762 0.037 0.000 1.426 95 H HN 0.371 nan 8.280 nan 0.000 0.546 96 Q N 1.925 121.814 119.800 0.147 0.000 2.281 96 Q HA 0.179 4.519 4.340 -0.000 0.000 0.267 96 Q C -0.760 175.301 176.000 0.101 0.000 1.053 96 Q CA -0.124 55.758 55.803 0.132 0.000 0.905 96 Q CB 0.530 29.347 28.738 0.131 0.000 1.195 96 Q HN -0.048 nan 8.270 nan 0.000 0.398 97 V N 6.106 126.100 119.914 0.133 0.000 2.649 97 V HA 0.288 4.407 4.120 -0.000 0.000 0.292 97 V C 0.148 176.382 176.094 0.233 0.000 1.055 97 V CA -0.428 61.952 62.300 0.134 0.000 1.023 97 V CB 0.856 32.722 31.823 0.073 0.000 0.992 97 V HN 0.723 nan 8.190 nan 0.000 0.480 98 L N 5.486 126.773 121.223 0.108 0.000 2.334 98 L HA 0.672 5.012 4.340 -0.000 0.000 0.276 98 L C 0.102 177.021 176.870 0.083 0.000 1.014 98 L CA -0.687 54.205 54.840 0.086 0.000 0.815 98 L CB 1.725 43.704 42.059 -0.134 0.000 1.268 98 L HN 0.610 nan 8.230 nan 0.000 0.428 99 R N 1.245 121.803 120.500 0.098 0.000 2.875 99 R HA 0.723 5.063 4.340 -0.000 0.000 0.251 99 R C -1.014 175.347 176.300 0.103 0.000 1.123 99 R CA -0.934 55.172 56.100 0.010 0.000 1.064 99 R CB 2.078 32.236 30.300 -0.237 0.000 1.205 99 R HN 0.572 nan 8.270 nan 0.000 0.503 100 E N 0.837 121.052 120.200 0.024 0.000 2.343 100 E HA 0.078 4.428 4.350 -0.000 0.000 0.286 100 E C -1.658 174.936 176.600 -0.009 0.000 0.915 100 E CA -0.576 55.850 56.400 0.043 0.000 0.784 100 E CB 1.421 31.187 29.700 0.110 0.000 1.251 100 E HN 0.472 nan 8.360 nan 0.000 0.407 101 N N 4.386 123.070 118.700 -0.027 0.000 2.807 101 N HA 0.098 4.838 4.740 -0.000 0.000 0.259 101 N C -0.878 174.633 175.510 0.002 0.000 1.149 101 N CA -0.150 52.888 53.050 -0.019 0.000 1.042 101 N CB 0.256 38.726 38.487 -0.029 0.000 1.367 101 N HN 0.410 nan 8.380 nan 0.000 0.516 115 G N 1.684 110.490 108.800 0.011 0.000 2.573 115 G HA2 0.153 4.113 3.960 -0.000 0.000 0.178 115 G HA3 0.153 4.113 3.960 -0.000 0.000 0.178 115 G C 0.708 175.613 174.900 0.008 0.000 1.706 115 G CA -0.008 45.096 45.100 0.007 0.000 0.760 115 G HN 0.395 nan 8.290 nan 0.000 0.778 116 M N 1.198 120.802 119.600 0.007 0.000 2.371 116 M HA 0.350 4.830 4.480 -0.000 0.000 0.246 116 M C 1.012 177.322 176.300 0.017 0.000 1.103 116 M CA -0.255 55.050 55.300 0.009 0.000 1.010 116 M CB -0.103 32.499 32.600 0.004 0.000 1.457 116 M HN 0.281 nan 8.290 nan 0.000 0.486 117 R N 1.353 121.864 120.500 0.017 0.000 2.442 117 R HA 0.349 4.689 4.340 -0.000 0.000 0.291 117 R C 0.380 176.699 176.300 0.031 0.000 1.069 117 R CA 0.778 56.890 56.100 0.021 0.000 1.022 117 R CB 0.388 30.698 30.300 0.017 0.000 0.976 117 R HN 0.280 nan 8.270 nan 0.000 0.443 118 A N 3.036 125.879 122.820 0.038 0.000 2.466 118 A HA -0.235 4.085 4.320 -0.000 0.000 0.295 118 A C 1.009 178.639 177.584 0.077 0.000 1.465 118 A CA 1.000 53.071 52.037 0.057 0.000 0.744 118 A CB -1.759 17.270 19.000 0.047 0.000 1.098 118 A HN 1.026 nan 8.150 nan 0.000 0.402 119 A N -0.390 122.477 122.820 0.077 0.000 2.238 119 A HA 0.403 4.723 4.320 -0.000 0.000 0.208 119 A C 0.571 178.206 177.584 0.086 0.000 1.177 119 A CA 0.473 52.548 52.037 0.064 0.000 0.804 119 A CB -0.185 18.834 19.000 0.032 0.000 0.823 119 A HN 1.572 nan 8.150 nan 0.000 0.482 120 F N 1.910 121.854 119.950 -0.011 0.000 2.539 120 F HA 0.345 4.872 4.527 -0.000 0.000 0.393 120 F C 1.241 177.040 175.800 -0.001 0.000 1.032 120 F CA -0.069 57.920 58.000 -0.018 0.000 1.120 120 F CB -0.042 38.950 39.000 -0.014 0.000 1.014 120 F HN 0.181 nan 8.300 nan 0.000 0.546 121 G N 5.998 114.597 108.800 -0.336 0.000 2.664 121 G HA2 0.188 4.148 3.960 -0.000 0.000 0.242 121 G HA3 0.188 4.148 3.960 -0.000 0.000 0.242 121 G C -0.728 174.098 174.900 -0.123 0.000 1.225 121 G CA -0.809 44.176 45.100 -0.192 0.000 0.849 121 G HN 0.846 nan 8.290 nan 0.000 0.581 122 K N -0.532 119.859 120.400 -0.014 0.000 2.087 122 K HA 0.508 4.828 4.320 -0.000 0.000 0.255 122 K C -0.552 176.072 176.600 0.039 0.000 0.988 122 K CA -0.887 55.427 56.287 0.045 0.000 0.915 122 K CB 1.448 33.981 32.500 0.055 0.000 1.043 122 K HN 0.196 nan 8.250 nan 0.000 0.457 123 I N 2.760 123.376 120.570 0.076 0.000 2.517 123 I HA -0.106 4.064 4.170 -0.000 0.000 0.285 123 I C 0.938 177.077 176.117 0.037 0.000 1.106 123 I CA 0.114 61.459 61.300 0.074 0.000 1.402 123 I CB 1.191 39.249 38.000 0.096 0.000 1.399 123 I HN 0.678 nan 8.210 nan 0.000 0.535 124 V N 2.736 122.658 119.914 0.014 0.000 3.612 124 V HA 0.739 4.859 4.120 -0.000 0.000 0.268 124 V C 0.659 176.723 176.094 -0.050 0.000 1.365 124 V CA 0.658 62.952 62.300 -0.010 0.000 1.044 124 V CB -0.102 31.720 31.823 -0.003 0.000 0.820 124 V HN 0.825 nan 8.190 nan 0.000 0.444 125 G N 0.316 109.062 108.800 -0.090 0.000 2.427 125 G HA2 0.569 4.529 3.960 -0.000 0.000 0.306 125 G HA3 0.569 4.529 3.960 -0.000 0.000 0.306 125 G C -0.800 173.991 174.900 -0.180 0.000 1.280 125 G CA 0.284 45.299 45.100 -0.142 0.000 0.837 125 G HN 0.878 nan 8.290 nan 0.000 0.482 126 T N -2.926 111.470 114.554 -0.264 0.000 2.864 126 T HA 0.965 5.315 4.350 -0.000 0.000 0.299 126 T C -0.413 174.247 174.700 -0.066 0.000 1.166 126 T CA 0.137 62.132 62.100 -0.176 0.000 1.007 126 T CB 1.735 70.454 68.868 -0.248 0.000 1.219 126 T HN 2.369 nan 8.240 nan 0.000 0.506 127 A N 0.356 123.171 122.820 -0.009 0.000 2.609 127 A HA 0.959 5.279 4.320 -0.000 0.000 0.291 127 A C -1.000 176.606 177.584 0.036 0.000 1.096 127 A CA -0.720 51.337 52.037 0.033 0.000 0.684 127 A CB 1.083 20.113 19.000 0.050 0.000 1.282 127 A HN 1.779 nan 8.150 nan 0.000 0.412 128 A N 0.675 123.515 122.820 0.032 0.000 2.318 128 A HA 0.720 5.040 4.320 -0.000 0.000 0.324 128 A C -0.162 177.451 177.584 0.049 0.000 1.170 128 A CA -0.583 51.477 52.037 0.038 0.000 0.810 128 A CB 0.589 19.591 19.000 0.003 0.000 1.198 128 A HN 0.684 nan 8.150 nan 0.000 0.484 129 R N 1.679 122.223 120.500 0.073 0.000 2.202 129 R HA 0.460 4.800 4.340 -0.000 0.000 0.334 129 R C -1.189 175.139 176.300 0.048 0.000 1.036 129 R CA -0.209 55.928 56.100 0.062 0.000 0.878 129 R CB 1.124 31.468 30.300 0.074 0.000 1.067 129 R HN 0.474 nan 8.270 nan 0.000 0.457 130 V N 4.245 124.175 119.914 0.027 0.000 2.448 130 V HA 0.187 4.307 4.120 -0.000 0.000 0.295 130 V C -0.043 176.059 176.094 0.012 0.000 1.025 130 V CA -1.046 61.262 62.300 0.013 0.000 0.859 130 V CB 1.738 33.555 31.823 -0.011 0.000 0.988 130 V HN 0.593 nan 8.190 nan 0.000 0.431 131 Q N 2.538 122.346 119.800 0.013 0.000 2.299 131 Q HA 0.568 4.908 4.340 -0.000 0.000 0.246 131 Q C 0.392 176.394 176.000 0.003 0.000 0.935 131 Q CA -0.302 55.508 55.803 0.011 0.000 0.887 131 Q CB 1.624 30.370 28.738 0.014 0.000 1.223 131 Q HN 0.904 nan 8.270 nan 0.000 0.439 132 A N 0.704 123.525 122.820 0.000 0.000 2.561 132 A HA 0.375 4.695 4.320 -0.000 0.000 0.234 132 A C 1.211 178.792 177.584 -0.004 0.000 1.055 132 A CA 0.970 53.004 52.037 -0.005 0.000 0.756 132 A CB -0.466 18.530 19.000 -0.006 0.000 0.986 132 A HN 1.057 nan 8.150 nan 0.000 0.505 133 G N 1.135 109.930 108.800 -0.008 0.000 2.176 133 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.253 133 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.253 133 G C 0.047 174.946 174.900 -0.003 0.000 0.979 133 G CA 0.499 45.596 45.100 -0.004 0.000 0.641 133 G HN 0.881 nan 8.290 nan 0.000 0.530 134 E N 0.226 120.422 120.200 -0.007 0.000 2.280 134 E HA 0.434 4.784 4.350 -0.000 0.000 0.264 134 E C 0.175 176.763 176.600 -0.021 0.000 1.064 134 E CA -0.542 55.854 56.400 -0.007 0.000 0.900 134 E CB 0.531 30.228 29.700 -0.005 0.000 1.123 134 E HN 0.514 nan 8.360 nan 0.000 0.418 135 Q N 1.732 121.521 119.800 -0.018 0.000 2.322 135 Q HA 0.137 4.477 4.340 -0.000 0.000 0.256 135 Q C 0.257 176.210 176.000 -0.078 0.000 0.960 135 Q CA -0.238 55.544 55.803 -0.036 0.000 0.934 135 Q CB 1.381 30.116 28.738 -0.005 0.000 1.200 135 Q HN 0.387 nan 8.270 nan 0.000 0.435 136 L N 2.544 123.684 121.223 -0.138 0.000 2.130 136 L HA 0.275 4.614 4.340 -0.000 0.000 0.200 136 L C -0.394 176.209 176.870 -0.446 0.000 1.075 136 L CA 1.579 56.244 54.840 -0.292 0.000 0.768 136 L CB 0.390 42.267 42.059 -0.302 0.000 0.933 136 L HN 0.503 nan 8.230 nan 0.000 0.451 137 F N -0.939 118.887 119.950 -0.206 0.000 2.522 137 F HA 0.556 5.083 4.527 -0.000 0.000 0.324 137 F C -0.159 175.552 175.800 -0.148 0.000 1.077 137 F CA -0.700 57.182 58.000 -0.197 0.000 0.944 137 F CB 1.990 40.767 39.000 -0.371 0.000 1.175 137 F HN -0.380 nan 8.300 nan 0.000 0.468 138 T N 1.988 116.676 114.554 0.223 0.000 3.143 138 T HA 0.661 5.011 4.350 -0.000 0.000 0.312 138 T C -0.993 173.692 174.700 -0.025 0.000 0.986 138 T CA -0.637 61.502 62.100 0.066 0.000 1.024 138 T CB 1.293 70.138 68.868 -0.037 0.000 1.030 138 T HN 0.726 nan 8.240 nan 0.000 0.448 139 A N 3.081 125.860 122.820 -0.068 0.000 2.337 139 A HA 0.906 5.226 4.320 -0.000 0.000 0.331 139 A C -1.637 175.639 177.584 -0.514 0.000 1.137 139 A CA -0.695 51.231 52.037 -0.185 0.000 0.807 139 A CB 0.915 19.818 19.000 -0.162 0.000 1.250 139 A HN 0.789 nan 8.150 nan 0.000 0.468 140 Y N 0.077 120.302 120.300 -0.124 0.000 2.391 140 Y HA 0.554 5.104 4.550 -0.000 0.000 0.341 140 Y C 0.474 176.116 175.900 -0.430 0.000 0.965 140 Y CA -0.615 57.316 58.100 -0.281 0.000 1.067 140 Y CB 1.944 40.134 38.460 -0.450 0.000 1.199 140 Y HN 1.048 nan 8.280 nan 0.000 0.450 141 C N 0.184 119.496 119.300 0.020 0.000 3.336 141 C HA 0.609 5.069 4.460 -0.000 0.000 0.339 141 C C -1.293 173.918 174.990 0.370 0.000 1.468 141 C CA -1.194 57.955 59.018 0.218 0.000 1.287 141 C CB 1.515 29.312 27.740 0.096 0.000 1.682 141 C HN 0.779 nan 8.230 nan 0.000 0.451 142 N N 0.797 119.681 118.700 0.306 0.000 2.509 142 N HA 0.318 5.058 4.740 -0.000 0.000 0.287 142 N C 1.310 176.891 175.510 0.118 0.000 1.121 142 N CA -0.351 52.818 53.050 0.198 0.000 0.977 142 N CB 1.799 40.376 38.487 0.150 0.000 1.167 142 N HN 0.670 nan 8.380 nan 0.000 0.476 143 V N 1.629 121.595 119.914 0.087 0.000 2.592 143 V HA -0.297 3.823 4.120 -0.000 0.000 0.262 143 V C 1.810 177.923 176.094 0.030 0.000 1.108 143 V CA 1.797 64.127 62.300 0.051 0.000 1.121 143 V CB -0.692 31.155 31.823 0.040 0.000 0.689 143 V HN 0.662 nan 8.190 nan 0.000 0.479 144 E N -0.044 120.182 120.200 0.042 0.000 2.033 144 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 144 E C 1.715 178.326 176.600 0.019 0.000 0.979 144 E CA 1.131 57.548 56.400 0.028 0.000 0.802 144 E CB -0.227 29.502 29.700 0.048 0.000 0.763 144 E HN 0.620 nan 8.360 nan 0.000 0.449 145 D N 1.014 121.458 120.400 0.074 0.000 2.378 145 D HA -0.023 4.617 4.640 -0.000 0.000 0.227 145 D C 1.631 177.930 176.300 -0.001 0.000 1.012 145 D CA 0.476 54.547 54.000 0.119 0.000 0.905 145 D CB 0.022 40.909 40.800 0.146 0.000 0.895 145 D HN 0.121 nan 8.370 nan 0.000 0.532 146 A N 1.336 124.134 122.820 -0.036 0.000 1.948 146 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 146 A C 2.035 179.544 177.584 -0.125 0.000 1.177 146 A CA 1.276 53.270 52.037 -0.072 0.000 0.636 146 A CB -0.171 18.803 19.000 -0.042 0.000 0.815 146 A HN 0.022 nan 8.150 nan 0.000 0.449 147 E N -0.698 119.394 120.200 -0.180 0.000 2.358 147 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 147 E C 1.654 178.121 176.600 -0.222 0.000 1.010 147 E CA 0.659 56.931 56.400 -0.213 0.000 0.856 147 E CB -0.362 29.187 29.700 -0.251 0.000 0.795 147 E HN 0.753 nan 8.360 nan 0.000 0.504 148 H N -0.180 118.835 119.070 -0.092 0.000 2.343 148 H HA 0.015 4.571 4.556 -0.000 0.000 0.303 148 H C 2.242 177.475 175.328 -0.159 0.000 1.068 148 H CA 0.907 56.904 56.048 -0.085 0.000 1.359 148 H CB -0.440 29.235 29.762 -0.144 0.000 1.402 148 H HN 0.016 nan 8.280 nan 0.000 0.515 149 V N 1.627 121.446 119.914 -0.159 0.000 2.490 149 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 149 V C 1.923 177.681 176.094 -0.561 0.000 1.061 149 V CA 1.728 63.761 62.300 -0.445 0.000 1.064 149 V CB -0.270 31.265 31.823 -0.481 0.000 0.670 149 V HN 0.279 nan 8.190 nan 0.000 0.461 150 K N -0.378 119.840 120.400 -0.304 0.000 2.211 150 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 150 K C 2.068 178.582 176.600 -0.143 0.000 1.050 150 K CA 1.500 57.676 56.287 -0.185 0.000 0.945 150 K CB -0.042 32.404 32.500 -0.090 0.000 0.732 150 K HN 0.469 nan 8.250 nan 0.000 0.451 151 E N 0.946 121.056 120.200 -0.149 0.000 2.230 151 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 151 E C 1.647 178.075 176.600 -0.288 0.000 0.987 151 E CA 0.893 57.184 56.400 -0.182 0.000 0.841 151 E CB 0.033 29.668 29.700 -0.109 0.000 0.783 151 E HN 0.246 nan 8.360 nan 0.000 0.481 152 A N -0.105 122.580 122.820 -0.225 0.000 1.930 152 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 152 A C 2.103 179.614 177.584 -0.121 0.000 1.175 152 A CA 0.982 52.892 52.037 -0.212 0.000 0.627 152 A CB -0.818 18.056 19.000 -0.209 0.000 0.815 152 A HN 0.410 nan 8.150 nan 0.000 0.443 153 F N -0.913 118.876 119.950 -0.268 0.000 2.206 153 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 153 F C 2.615 178.150 175.800 -0.441 0.000 1.090 153 F CA 0.777 58.618 58.000 -0.266 0.000 1.323 153 F CB -0.060 38.865 39.000 -0.124 0.000 1.028 153 F HN 0.182 nan 8.300 nan 0.000 0.492 154 R N 1.140 121.438 120.500 -0.337 0.000 2.152 154 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 154 R C 1.999 177.736 176.300 -0.939 0.000 1.117 154 R CA 1.017 56.574 56.100 -0.906 0.000 0.981 154 R CB -0.071 29.974 30.300 -0.425 0.000 0.870 154 R HN 0.290 nan 8.270 nan 0.000 0.451 155 R N -0.803 119.398 120.500 -0.499 0.000 2.112 155 R HA 0.096 4.435 4.340 -0.000 0.000 0.216 155 R C 2.238 178.383 176.300 -0.258 0.000 1.080 155 R CA 0.824 56.715 56.100 -0.348 0.000 0.996 155 R CB -0.077 30.053 30.300 -0.283 0.000 0.902 155 R HN 0.133 nan 8.270 nan 0.000 0.449 156 A N 1.580 124.260 122.820 -0.232 0.000 1.898 156 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 156 A C 1.889 179.473 177.584 -0.000 0.000 1.181 156 A CA 1.253 53.210 52.037 -0.134 0.000 0.620 156 A CB -0.652 18.209 19.000 -0.232 0.000 0.819 156 A HN 0.530 nan 8.150 nan 0.000 0.442 157 Y N -0.799 119.493 120.300 -0.014 0.000 2.632 157 Y HA 0.163 4.713 4.550 -0.000 0.000 0.301 157 Y C 1.303 177.200 175.900 -0.006 0.000 1.172 157 Y CA 0.102 58.200 58.100 -0.004 0.000 1.328 157 Y CB -1.038 37.416 38.460 -0.010 0.000 1.016 157 Y HN 0.231 nan 8.280 nan 0.000 0.529 158 N N 0.950 119.783 118.700 0.221 0.000 2.353 158 N HA 0.004 4.744 4.740 -0.000 0.000 0.185 158 N C 0.461 176.023 175.510 0.087 0.000 1.098 158 N CA 0.362 53.518 53.050 0.177 0.000 0.872 158 N CB 0.131 38.645 38.487 0.045 0.000 0.970 158 N HN 0.516 nan 8.380 nan 0.000 0.467 159 K N 0.571 121.012 120.400 0.070 0.000 2.478 159 K HA 0.277 4.597 4.320 -0.000 0.000 0.205 159 K C 0.065 176.697 176.600 0.053 0.000 1.033 159 K CA 0.017 56.330 56.287 0.043 0.000 1.091 159 K CB 0.806 33.315 32.500 0.015 0.000 0.844 159 K HN 0.179 nan 8.250 nan 0.000 0.507 160 I N -4.410 116.205 120.570 0.074 0.000 2.828 160 I HA 0.338 4.508 4.170 -0.000 0.000 0.302 160 I C 0.924 177.070 176.117 0.048 0.000 1.101 160 I CA -0.953 60.383 61.300 0.060 0.000 1.031 160 I CB 1.987 40.029 38.000 0.070 0.000 1.231 160 I HN -0.268 nan 8.210 nan 0.000 0.427 161 T N 1.680 116.254 114.554 0.033 0.000 2.635 161 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 161 T C -1.216 173.488 174.700 0.007 0.000 1.040 161 T CA 1.636 63.749 62.100 0.022 0.000 1.156 161 T CB -1.386 67.495 68.868 0.023 0.000 0.863 161 T HN 0.649 nan 8.240 nan 0.000 0.430 162 P HA 0.334 nan 4.420 nan 0.000 0.274 162 P C -0.653 176.613 177.300 -0.056 0.000 1.256 162 P CA -0.148 62.938 63.100 -0.023 0.000 0.795 162 P CB 0.715 32.403 31.700 -0.020 0.000 1.038 163 S N -0.545 115.102 115.700 -0.090 0.000 2.632 163 S HA 0.467 4.937 4.470 -0.000 0.000 0.271 163 S C 0.020 174.520 174.600 -0.167 0.000 1.260 163 S CA -0.303 57.794 58.200 -0.173 0.000 1.010 163 S CB 0.220 63.329 63.200 -0.151 0.000 0.965 163 S HN 0.541 nan 8.310 nan 0.000 0.534 164 C N 1.049 120.189 119.300 -0.266 0.000 3.154 164 C HA 0.655 5.115 4.460 -0.000 0.000 0.312 164 C C -0.333 174.579 174.990 -0.131 0.000 1.349 164 C CA -1.160 57.768 59.018 -0.149 0.000 1.518 164 C CB 1.465 29.172 27.740 -0.054 0.000 1.934 164 C HN 0.839 nan 8.230 nan 0.000 0.462 165 R N 0.657 121.133 120.500 -0.040 0.000 2.562 165 R HA 0.667 5.007 4.340 -0.000 0.000 0.298 165 R C -1.233 175.103 176.300 0.060 0.000 0.961 165 R CA -0.382 55.718 56.100 0.001 0.000 0.881 165 R CB 1.228 31.527 30.300 -0.000 0.000 1.159 165 R HN 0.596 nan 8.270 nan 0.000 0.450 166 I N 3.171 123.810 120.570 0.115 0.000 2.310 166 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 166 I C 0.046 176.240 176.117 0.128 0.000 1.073 166 I CA -0.265 61.144 61.300 0.182 0.000 1.216 166 I CB 0.684 38.834 38.000 0.250 0.000 1.415 166 I HN 0.347 nan 8.210 nan 0.000 0.480 167 K N 5.979 126.443 120.400 0.106 0.000 2.185 167 K HA 0.515 4.835 4.320 -0.000 0.000 0.269 167 K C -1.030 175.619 176.600 0.082 0.000 0.987 167 K CA -0.525 55.808 56.287 0.076 0.000 0.865 167 K CB 1.729 34.259 32.500 0.050 0.000 1.090 167 K HN 0.276 nan 8.250 nan 0.000 0.450 168 V N 5.003 124.954 119.914 0.062 0.000 2.407 168 V HA 0.109 4.229 4.120 -0.000 0.000 0.278 168 V C 0.595 176.717 176.094 0.047 0.000 1.037 168 V CA -0.322 62.009 62.300 0.051 0.000 0.900 168 V CB 1.309 33.155 31.823 0.038 0.000 0.983 168 V HN 0.897 nan 8.190 nan 0.000 0.459 169 E N 3.853 124.083 120.200 0.050 0.000 2.275 169 E HA 0.241 4.591 4.350 -0.000 0.000 0.239 169 E C 0.498 177.136 176.600 0.064 0.000 0.897 169 E CA -0.130 56.304 56.400 0.058 0.000 1.044 169 E CB 0.121 29.861 29.700 0.067 0.000 1.416 169 E HN 0.447 nan 8.360 nan 0.000 0.513 170 R N 0.879 121.429 120.500 0.084 0.000 2.345 170 R HA 0.382 4.722 4.340 -0.000 0.000 0.331 170 R C -0.047 176.298 176.300 0.075 0.000 1.067 170 R CA 0.365 56.517 56.100 0.086 0.000 0.962 170 R CB -0.175 30.195 30.300 0.117 0.000 0.987 170 R HN 0.389 nan 8.270 nan 0.000 0.451 171 G N 2.691 111.525 108.800 0.058 0.000 1.873 171 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.199 171 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.199 171 G C -0.261 174.660 174.900 0.036 0.000 1.821 171 G CA -0.774 44.355 45.100 0.049 0.000 0.955 171 G HN 0.703 nan 8.290 nan 0.000 0.616 172 E N 0.486 120.705 120.200 0.032 0.000 2.812 172 E HA 0.221 4.571 4.350 -0.000 0.000 0.211 172 E C 0.114 176.726 176.600 0.021 0.000 0.986 172 E CA -0.415 55.999 56.400 0.024 0.000 1.119 172 E CB 0.632 30.346 29.700 0.023 0.000 1.046 172 E HN 0.437 nan 8.360 nan 0.000 0.474 173 E N 1.769 121.983 120.200 0.023 0.000 2.452 173 E HA 0.190 4.540 4.350 -0.000 0.000 0.293 173 E C -0.260 176.348 176.600 0.012 0.000 1.535 173 E CA -0.039 56.372 56.400 0.019 0.000 1.816 173 E CB 0.156 29.871 29.700 0.025 0.000 1.494 173 E HN 0.352 nan 8.360 nan 0.000 0.464 174 L N 0.000 121.229 121.223 0.010 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.005 0.000 0.813 174 L CB 0.000 42.063 42.059 0.007 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502