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 3cce_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 0.000 176.668 176.600 0.114 0.000 0.988 4 K CA 0.000 56.351 56.287 0.107 0.000 0.838 4 K CB 0.000 32.611 32.500 0.185 0.000 1.064 5 P HA 0.287 nan 4.420 nan 0.000 0.272 5 P C 0.261 177.633 177.300 0.119 0.000 1.223 5 P CA -0.377 62.766 63.100 0.073 0.000 0.784 5 P CB 0.619 32.337 31.700 0.030 0.000 0.923 6 A N 1.024 123.904 122.820 0.101 0.000 2.119 6 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 6 A C 2.015 179.647 177.584 0.080 0.000 1.152 6 A CA 1.159 53.275 52.037 0.132 0.000 0.708 6 A CB -1.208 17.848 19.000 0.093 0.000 0.805 6 A HN 0.607 nan 8.150 nan 0.000 0.460 7 S N 0.091 115.805 115.700 0.024 0.000 2.400 7 S HA -0.215 4.255 4.470 -0.000 0.000 0.232 7 S C 1.841 176.386 174.600 -0.091 0.000 1.025 7 S CA 1.706 59.893 58.200 -0.022 0.000 0.993 7 S CB -0.667 62.516 63.200 -0.027 0.000 0.808 7 S HN 0.549 nan 8.310 nan 0.000 0.478 8 M N -0.446 119.053 119.600 -0.168 0.000 2.394 8 M HA 0.070 4.550 4.480 -0.000 0.000 0.264 8 M C 0.774 176.630 176.300 -0.740 0.000 1.073 8 M CA 1.309 56.313 55.300 -0.493 0.000 1.111 8 M CB -0.209 31.971 32.600 -0.700 0.000 1.401 8 M HN 0.440 nan 8.290 nan 0.000 0.448 9 Y N -1.648 118.651 120.300 -0.002 0.000 2.610 9 Y HA 0.209 4.759 4.550 -0.000 0.000 0.254 9 Y C 1.905 177.807 175.900 0.003 0.000 1.110 9 Y CA -0.605 57.495 58.100 -0.001 0.000 1.238 9 Y CB -0.057 38.406 38.460 0.004 0.000 1.322 9 Y HN 0.112 nan 8.280 nan 0.000 0.547 10 R N 0.367 120.932 120.500 0.108 0.000 2.189 10 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 10 R C -0.682 175.645 176.300 0.046 0.000 1.092 10 R CA 1.116 57.259 56.100 0.072 0.000 0.989 10 R CB -0.328 30.000 30.300 0.048 0.000 0.876 10 R HN 0.098 nan 8.270 nan 0.000 0.457 11 D N 1.497 121.915 120.400 0.029 0.000 2.193 11 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 11 D C -0.066 176.250 176.300 0.027 0.000 1.034 11 D CA -0.475 53.535 54.000 0.017 0.000 0.902 11 D CB 1.821 42.620 40.800 -0.002 0.000 1.182 11 D HN 0.083 nan 8.370 nan 0.000 0.436 12 I N 2.061 122.645 120.570 0.024 0.000 2.213 12 I HA -0.025 4.145 4.170 -0.000 0.000 0.295 12 I C 0.138 176.266 176.117 0.017 0.000 1.172 12 I CA -0.086 61.231 61.300 0.029 0.000 1.443 12 I CB -0.307 37.709 38.000 0.028 0.000 1.491 12 I HN 0.239 nan 8.210 nan 0.000 0.652 13 D N 3.540 123.947 120.400 0.012 0.000 2.670 13 D HA 0.258 4.898 4.640 -0.000 0.000 0.255 13 D C -0.051 176.246 176.300 -0.004 0.000 1.286 13 D CA -0.361 53.638 54.000 -0.001 0.000 0.830 13 D CB 0.426 41.218 40.800 -0.014 0.000 1.065 13 D HN 0.230 nan 8.370 nan 0.000 0.486 14 K N -0.212 120.192 120.400 0.007 0.000 2.548 14 K HA 0.515 4.835 4.320 -0.000 0.000 0.282 14 K C -2.766 173.846 176.600 0.020 0.000 1.006 14 K CA -1.744 54.544 56.287 0.001 0.000 0.892 14 K CB 1.529 34.021 32.500 -0.013 0.000 1.499 14 K HN -0.141 nan 8.250 nan 0.000 0.433 15 P HA 0.135 nan 4.420 nan 0.000 0.273 15 P C -1.326 176.027 177.300 0.089 0.000 1.250 15 P CA -0.514 62.614 63.100 0.047 0.000 0.793 15 P CB 0.405 32.132 31.700 0.045 0.000 1.011 16 A N 1.062 123.942 122.820 0.101 0.000 2.454 16 A HA 0.199 4.519 4.320 -0.000 0.000 0.260 16 A C -1.016 176.702 177.584 0.223 0.000 1.106 16 A CA 0.215 52.329 52.037 0.129 0.000 0.780 16 A CB -0.803 18.248 19.000 0.085 0.000 1.044 16 A HN 0.513 nan 8.150 nan 0.000 0.498 17 Y N 3.467 123.803 120.300 0.059 0.000 2.863 17 Y HA 0.365 4.915 4.550 -0.000 0.000 0.348 17 Y C 1.172 177.118 175.900 0.077 0.000 1.028 17 Y CA -0.255 57.890 58.100 0.076 0.000 1.213 17 Y CB 0.970 39.474 38.460 0.074 0.000 1.120 17 Y HN 0.777 nan 8.280 nan 0.000 0.598 18 T N -1.137 113.412 114.554 -0.009 0.000 3.028 18 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 18 T C 0.610 175.262 174.700 -0.080 0.000 0.979 18 T CA -0.273 61.799 62.100 -0.046 0.000 1.004 18 T CB 0.024 68.904 68.868 0.021 0.000 1.120 18 T HN 0.204 nan 8.240 nan 0.000 0.482 19 R N 3.033 123.517 120.500 -0.026 0.000 3.716 19 R HA 0.084 4.424 4.340 -0.000 0.000 0.303 19 R C 1.073 177.334 176.300 -0.065 0.000 0.831 19 R CA -0.004 56.104 56.100 0.014 0.000 0.969 19 R CB -0.812 29.625 30.300 0.229 0.000 0.957 19 R HN 0.566 nan 8.270 nan 0.000 0.374 20 R N 1.650 122.090 120.500 -0.100 0.000 2.249 20 R HA -0.149 4.191 4.340 -0.000 0.000 0.230 20 R C 1.415 177.621 176.300 -0.157 0.000 1.121 20 R CA 1.340 57.371 56.100 -0.113 0.000 0.997 20 R CB 0.158 30.408 30.300 -0.084 0.000 0.867 20 R HN 0.619 nan 8.270 nan 0.000 0.465 21 E N -0.457 119.575 120.200 -0.280 0.000 2.482 21 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 21 E C 0.434 176.675 176.600 -0.599 0.000 1.047 21 E CA 1.007 57.125 56.400 -0.469 0.000 0.869 21 E CB 0.081 29.402 29.700 -0.632 0.000 0.836 21 E HN 0.545 nan 8.360 nan 0.000 0.520 22 Y N 0.140 120.423 120.300 -0.028 0.000 2.499 22 Y HA 0.392 4.942 4.550 -0.000 0.000 0.253 22 Y C 0.841 176.741 175.900 0.001 0.000 1.105 22 Y CA -0.580 57.518 58.100 -0.005 0.000 1.240 22 Y CB 1.055 39.524 38.460 0.015 0.000 1.289 22 Y HN -0.134 nan 8.280 nan 0.000 0.534 23 I N 1.221 121.820 120.570 0.049 0.000 2.474 23 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 23 I C -0.177 175.938 176.117 -0.003 0.000 1.005 23 I CA -0.668 60.634 61.300 0.003 0.000 1.113 23 I CB 1.994 39.874 38.000 -0.200 0.000 1.289 23 I HN -0.033 nan 8.210 nan 0.000 0.436 24 T N 0.377 114.953 114.554 0.036 0.000 2.901 24 T HA 0.655 5.005 4.350 -0.000 0.000 0.293 24 T C 0.520 175.239 174.700 0.032 0.000 1.084 24 T CA -0.240 61.874 62.100 0.023 0.000 1.008 24 T CB 1.781 70.667 68.868 0.031 0.000 1.170 24 T HN 1.101 nan 8.240 nan 0.000 0.509 25 G N 1.165 109.976 108.800 0.019 0.000 2.198 25 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.257 25 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.257 25 G C -0.008 174.901 174.900 0.015 0.000 1.042 25 G CA 0.067 45.181 45.100 0.022 0.000 0.791 25 G HN 1.045 nan 8.290 nan 0.000 0.502 26 I N 1.177 121.746 120.570 -0.001 0.000 2.363 26 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 26 I C -1.338 174.772 176.117 -0.011 0.000 1.075 26 I CA -1.889 59.401 61.300 -0.017 0.000 1.333 26 I CB 0.459 38.436 38.000 -0.038 0.000 1.415 26 I HN -0.079 nan 8.210 nan 0.000 0.502 27 P HA 0.038 nan 4.420 nan 0.000 0.265 27 P C 0.418 177.738 177.300 0.034 0.000 1.187 27 P CA -0.097 63.016 63.100 0.021 0.000 0.766 27 P CB 0.454 32.176 31.700 0.037 0.000 0.820 28 G N 1.436 110.270 108.800 0.057 0.000 2.544 28 G HA2 0.235 4.195 3.960 -0.000 0.000 0.242 28 G HA3 0.235 4.195 3.960 -0.000 0.000 0.242 28 G C -0.050 174.937 174.900 0.144 0.000 1.247 28 G CA -0.310 44.833 45.100 0.071 0.000 0.840 28 G HN 0.518 nan 8.290 nan 0.000 0.578 29 S N -0.181 115.613 115.700 0.155 0.000 2.528 29 S HA 0.144 4.614 4.470 -0.000 0.000 0.277 29 S C 1.302 175.989 174.600 0.144 0.000 1.297 29 S CA -0.465 57.903 58.200 0.279 0.000 1.052 29 S CB 0.638 63.949 63.200 0.186 0.000 0.917 29 S HN 0.544 nan 8.310 nan 0.000 0.492 30 K N 3.629 124.042 120.400 0.022 0.000 2.487 30 K HA 0.191 4.511 4.320 -0.000 0.000 0.192 30 K C -0.078 176.479 176.600 -0.072 0.000 1.027 30 K CA 0.275 56.495 56.287 -0.112 0.000 1.054 30 K CB -0.072 32.252 32.500 -0.293 0.000 0.824 30 K HN 0.647 nan 8.250 nan 0.000 0.510 31 I N 1.344 121.900 120.570 -0.024 0.000 2.421 31 I HA -0.035 4.135 4.170 -0.000 0.000 0.291 31 I C 1.280 177.389 176.117 -0.014 0.000 1.089 31 I CA -0.308 60.958 61.300 -0.057 0.000 1.354 31 I CB 1.261 39.200 38.000 -0.103 0.000 1.413 31 I HN 0.091 nan 8.210 nan 0.000 0.513 32 A N 6.183 128.986 122.820 -0.028 0.000 1.898 32 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 32 A C 0.845 178.448 177.584 0.032 0.000 1.183 32 A CA 0.982 53.025 52.037 0.009 0.000 0.622 32 A CB 0.101 19.102 19.000 0.000 0.000 0.824 32 A HN 0.765 nan 8.150 nan 0.000 0.444 33 Q N -2.623 117.168 119.800 -0.015 0.000 2.359 33 Q HA 0.524 4.864 4.340 -0.000 0.000 0.274 33 Q C -0.818 175.128 176.000 -0.089 0.000 1.074 33 Q CA -0.475 55.341 55.803 0.022 0.000 0.810 33 Q CB 1.756 30.515 28.738 0.034 0.000 1.342 33 Q HN 0.532 nan 8.270 nan 0.000 0.427 34 H N -0.628 118.449 119.070 0.012 0.000 2.788 34 H HA 0.202 4.758 4.556 -0.000 0.000 0.262 34 H C -0.540 174.834 175.328 0.077 0.000 0.968 34 H CA 0.198 56.238 56.048 -0.013 0.000 1.218 34 H CB 1.003 30.715 29.762 -0.084 0.000 1.443 34 H HN 0.069 nan 8.280 nan 0.000 0.478 35 K N 1.358 121.872 120.400 0.191 0.000 2.293 35 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 35 K C -0.750 175.910 176.600 0.101 0.000 1.010 35 K CA -0.024 56.352 56.287 0.150 0.000 0.875 35 K CB 2.057 34.636 32.500 0.131 0.000 1.106 35 K HN 0.150 nan 8.250 nan 0.000 0.450 36 M N -0.094 119.564 119.600 0.097 0.000 2.796 36 M HA 0.485 4.965 4.480 -0.000 0.000 0.303 36 M C 0.818 177.092 176.300 -0.042 0.000 1.240 36 M CA -0.186 55.152 55.300 0.062 0.000 0.831 36 M CB 2.047 34.721 32.600 0.123 0.000 1.750 36 M HN 0.829 nan 8.290 nan 0.000 0.484 37 G N 1.082 109.770 108.800 -0.186 0.000 2.531 37 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.274 37 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.274 37 G C -0.484 174.209 174.900 -0.344 0.000 1.159 37 G CA -0.302 44.395 45.100 -0.672 0.000 0.969 37 G HN 0.689 nan 8.290 nan 0.000 0.554 38 R N 1.530 121.855 120.500 -0.292 0.000 2.522 38 R HA 0.305 4.645 4.340 -0.000 0.000 0.290 38 R C 1.393 177.674 176.300 -0.032 0.000 1.216 38 R CA 0.262 56.298 56.100 -0.107 0.000 1.250 38 R CB 0.572 30.848 30.300 -0.041 0.000 1.143 38 R HN 0.699 nan 8.270 nan 0.000 0.553 39 K N 0.633 121.020 120.400 -0.021 0.000 2.555 39 K HA -0.109 4.211 4.320 -0.000 0.000 0.193 39 K C 0.852 177.463 176.600 0.018 0.000 1.032 39 K CA 0.965 57.260 56.287 0.014 0.000 1.004 39 K CB 0.322 32.839 32.500 0.028 0.000 0.804 39 K HN 0.431 nan 8.250 nan 0.000 0.496 40 Q N 0.751 120.558 119.800 0.013 0.000 2.376 40 Q HA 0.084 4.424 4.340 -0.000 0.000 0.206 40 Q C 0.186 176.194 176.000 0.013 0.000 0.921 40 Q CA 0.271 56.080 55.803 0.011 0.000 0.911 40 Q CB 0.452 29.192 28.738 0.004 0.000 1.032 40 Q HN 0.229 nan 8.270 nan 0.000 0.510 41 K N 1.395 121.814 120.400 0.031 0.000 2.118 41 K HA 0.080 4.400 4.320 -0.000 0.000 0.264 41 K C -0.627 176.008 176.600 0.057 0.000 1.000 41 K CA -0.410 55.901 56.287 0.039 0.000 0.929 41 K CB 0.869 33.410 32.500 0.069 0.000 1.021 41 K HN -0.094 nan 8.250 nan 0.000 0.463 42 D N 1.408 121.820 120.400 0.021 0.000 2.344 42 D HA 0.062 4.702 4.640 -0.000 0.000 0.244 42 D C 0.677 176.988 176.300 0.019 0.000 1.134 42 D CA 0.058 54.054 54.000 -0.006 0.000 0.930 42 D CB 1.584 42.367 40.800 -0.028 0.000 1.175 42 D HN 0.682 nan 8.370 nan 0.000 0.437 43 A N 1.287 124.006 122.820 -0.169 0.000 2.014 43 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 43 A C 1.332 178.868 177.584 -0.081 0.000 1.163 43 A CA 1.024 52.786 52.037 -0.459 0.000 0.652 43 A CB -0.018 18.379 19.000 -1.005 0.000 0.808 43 A HN 0.455 nan 8.150 nan 0.000 0.449 44 D N 0.433 120.814 120.400 -0.033 0.000 2.371 44 D HA -0.059 4.581 4.640 -0.000 0.000 0.221 44 D C 0.116 176.428 176.300 0.019 0.000 0.986 44 D CA 0.667 54.679 54.000 0.020 0.000 0.899 44 D CB -0.211 40.590 40.800 0.001 0.000 0.902 44 D HN 0.345 nan 8.370 nan 0.000 0.530 45 D N -0.478 119.913 120.400 -0.015 0.000 2.336 45 D HA -0.005 4.635 4.640 -0.000 0.000 0.229 45 D C -0.269 175.828 176.300 -0.339 0.000 1.061 45 D CA 0.232 54.125 54.000 -0.178 0.000 0.875 45 D CB -0.053 40.584 40.800 -0.272 0.000 0.904 45 D HN 0.276 nan 8.370 nan 0.000 0.525 46 Y N -0.803 119.516 120.300 0.031 0.000 2.409 46 Y HA 0.303 4.853 4.550 -0.000 0.000 0.343 46 Y C -1.527 174.422 175.900 0.082 0.000 0.973 46 Y CA -2.187 55.958 58.100 0.076 0.000 1.064 46 Y CB 1.925 40.471 38.460 0.144 0.000 1.207 46 Y HN -0.218 nan 8.280 nan 0.000 0.452 47 P HA -0.077 nan 4.420 nan 0.000 0.216 47 P C -0.299 177.093 177.300 0.152 0.000 1.153 47 P CA 0.982 64.163 63.100 0.135 0.000 0.844 47 P CB 0.389 32.145 31.700 0.094 0.000 0.787 48 V N 0.384 120.404 119.914 0.177 0.000 2.617 48 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 48 V C 0.085 176.275 176.094 0.160 0.000 1.048 48 V CA -0.265 62.114 62.300 0.132 0.000 0.964 48 V CB 1.278 33.148 31.823 0.078 0.000 1.004 48 V HN 0.023 nan 8.190 nan 0.000 0.466 49 Q N 4.022 123.883 119.800 0.102 0.000 2.961 49 Q HA 0.442 4.782 4.340 -0.000 0.000 0.223 49 Q C -1.707 174.286 176.000 -0.012 0.000 0.859 49 Q CA -0.288 55.547 55.803 0.052 0.000 0.771 49 Q CB 1.142 29.996 28.738 0.193 0.000 1.389 49 Q HN 0.772 nan 8.270 nan 0.000 0.460 50 I N 1.920 122.461 120.570 -0.049 0.000 2.353 50 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 50 I C -0.175 176.082 176.117 0.235 0.000 0.992 50 I CA -0.525 60.806 61.300 0.052 0.000 1.268 50 I CB 1.902 39.893 38.000 -0.015 0.000 1.387 50 I HN 0.417 nan 8.210 nan 0.000 0.478 51 S N 6.389 122.238 115.700 0.249 0.000 2.482 51 S HA 0.497 4.967 4.470 -0.000 0.000 0.303 51 S C -0.605 174.058 174.600 0.104 0.000 1.091 51 S CA -0.587 57.729 58.200 0.193 0.000 1.057 51 S CB 1.989 65.224 63.200 0.058 0.000 1.031 51 S HN 0.403 nan 8.310 nan 0.000 0.485 52 L N 4.156 125.218 121.223 -0.267 0.000 2.290 52 L HA 0.554 4.894 4.340 -0.000 0.000 0.284 52 L C -1.095 175.703 176.870 -0.121 0.000 1.078 52 L CA 0.164 54.821 54.840 -0.306 0.000 0.815 52 L CB -0.018 41.640 42.059 -0.668 0.000 1.162 52 L HN 0.601 nan 8.230 nan 0.000 0.435 53 I N 5.557 126.103 120.570 -0.040 0.000 2.433 53 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 53 I C -0.514 175.585 176.117 -0.030 0.000 1.001 53 I CA -1.073 60.208 61.300 -0.032 0.000 1.119 53 I CB 1.986 39.981 38.000 -0.007 0.000 1.289 53 I HN 0.222 nan 8.210 nan 0.000 0.438 54 V N 6.416 126.306 119.914 -0.039 0.000 2.508 54 V HA 0.050 4.170 4.120 -0.000 0.000 0.281 54 V C 1.130 177.206 176.094 -0.030 0.000 1.041 54 V CA 0.149 62.428 62.300 -0.035 0.000 1.016 54 V CB 0.882 32.681 31.823 -0.039 0.000 0.984 54 V HN 0.800 nan 8.190 nan 0.000 0.478 55 E N 2.848 123.027 120.200 -0.035 0.000 2.442 55 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 55 E C 0.071 176.656 176.600 -0.025 0.000 1.030 55 E CA 0.321 56.702 56.400 -0.032 0.000 0.869 55 E CB 0.526 30.200 29.700 -0.045 0.000 0.857 55 E HN 0.746 nan 8.360 nan 0.000 0.505 56 E N 0.443 120.629 120.200 -0.022 0.000 2.314 56 E HA 0.233 4.583 4.350 -0.000 0.000 0.272 56 E C -1.087 175.507 176.600 -0.010 0.000 0.884 56 E CA -0.457 55.933 56.400 -0.015 0.000 0.753 56 E CB 2.109 31.800 29.700 -0.016 0.000 1.213 56 E HN -0.176 nan 8.360 nan 0.000 0.432 57 T N 1.909 116.460 114.554 -0.005 0.000 2.817 57 T HA 0.283 4.633 4.350 -0.000 0.000 0.295 57 T C 0.139 174.842 174.700 0.004 0.000 0.958 57 T CA -0.197 61.903 62.100 0.000 0.000 1.157 57 T CB -0.050 68.820 68.868 0.004 0.000 0.898 57 T HN 0.349 nan 8.240 nan 0.000 0.536 58 V N 1.638 121.557 119.914 0.007 0.000 3.103 58 V HA 0.650 4.770 4.120 -0.000 0.000 0.311 58 V C -1.435 174.673 176.094 0.024 0.000 1.322 58 V CA -1.272 61.037 62.300 0.015 0.000 1.063 58 V CB 2.309 34.140 31.823 0.013 0.000 1.090 58 V HN 0.629 nan 8.190 nan 0.000 0.462 59 Q N 1.126 120.948 119.800 0.037 0.000 2.347 59 Q HA 0.633 4.973 4.340 -0.000 0.000 0.265 59 Q C -1.596 174.433 176.000 0.048 0.000 1.024 59 Q CA -0.363 55.469 55.803 0.048 0.000 0.731 59 Q CB 2.087 30.869 28.738 0.073 0.000 1.245 59 Q HN 0.669 nan 8.270 nan 0.000 0.472 60 L N 2.916 124.156 121.223 0.029 0.000 2.282 60 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 60 L C 0.289 177.176 176.870 0.029 0.000 1.033 60 L CA -0.702 54.153 54.840 0.026 0.000 0.807 60 L CB 0.863 42.921 42.059 -0.002 0.000 1.209 60 L HN 0.337 nan 8.230 nan 0.000 0.423 61 R N 1.535 122.064 120.500 0.048 0.000 2.539 61 R HA 0.091 4.431 4.340 -0.000 0.000 0.275 61 R C 1.111 177.504 176.300 0.155 0.000 1.077 61 R CA -0.672 55.472 56.100 0.073 0.000 1.097 61 R CB 0.635 30.977 30.300 0.070 0.000 1.018 61 R HN 0.644 nan 8.270 nan 0.000 0.483 62 H N 1.495 120.533 119.070 -0.053 0.000 2.518 62 H HA -0.092 4.464 4.556 -0.000 0.000 0.294 62 H C 1.490 176.791 175.328 -0.044 0.000 1.083 62 H CA 1.526 57.542 56.048 -0.053 0.000 1.264 62 H CB -0.625 29.109 29.762 -0.047 0.000 1.370 62 H HN 0.806 nan 8.280 nan 0.000 0.560 63 G N -0.103 108.661 108.800 -0.061 0.000 2.403 63 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 63 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 63 G C 1.820 176.687 174.900 -0.055 0.000 1.154 63 G CA 0.696 45.697 45.100 -0.164 0.000 0.784 63 G HN 0.510 nan 8.290 nan 0.000 0.538 64 S N 0.266 115.969 115.700 0.004 0.000 2.406 64 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 64 S C 2.252 176.865 174.600 0.022 0.000 1.030 64 S CA 0.101 58.312 58.200 0.018 0.000 0.958 64 S CB -0.100 63.120 63.200 0.035 0.000 0.811 64 S HN 0.103 nan 8.310 nan 0.000 0.489 65 L N 1.861 123.089 121.223 0.007 0.000 2.012 65 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 65 L C 2.601 179.481 176.870 0.017 0.000 1.073 65 L CA 1.915 56.746 54.840 -0.014 0.000 0.748 65 L CB -1.521 40.498 42.059 -0.066 0.000 0.891 65 L HN 0.317 nan 8.230 nan 0.000 0.431 66 E N 0.091 120.273 120.200 -0.029 0.000 2.007 66 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 66 E C 2.169 178.762 176.600 -0.013 0.000 0.999 66 E CA 1.692 58.068 56.400 -0.041 0.000 0.811 66 E CB -0.340 29.308 29.700 -0.088 0.000 0.762 66 E HN 0.294 nan 8.360 nan 0.000 0.450 67 A N 0.475 123.283 122.820 -0.021 0.000 1.896 67 A HA -0.310 4.010 4.320 -0.000 0.000 0.220 67 A C 2.505 180.089 177.584 0.000 0.000 1.206 67 A CA 3.562 55.590 52.037 -0.014 0.000 0.647 67 A CB -1.468 17.524 19.000 -0.013 0.000 0.828 67 A HN 0.511 nan 8.150 nan 0.000 0.455 68 S N -0.786 114.937 115.700 0.038 0.000 2.383 68 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 68 S C 2.064 176.668 174.600 0.007 0.000 1.026 68 S CA 1.217 59.450 58.200 0.055 0.000 0.981 68 S CB -0.451 62.840 63.200 0.150 0.000 0.818 68 S HN 0.602 nan 8.310 nan 0.000 0.472 69 R N 0.412 120.966 120.500 0.090 0.000 2.090 69 R HA 0.072 4.412 4.340 -0.000 0.000 0.228 69 R C 2.275 178.522 176.300 -0.089 0.000 1.110 69 R CA 1.158 57.245 56.100 -0.022 0.000 0.973 69 R CB -0.600 29.818 30.300 0.196 0.000 0.869 69 R HN 0.480 nan 8.270 nan 0.000 0.440 70 L N 1.135 122.334 121.223 -0.040 0.000 2.093 70 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 70 L C 2.270 179.109 176.870 -0.051 0.000 1.085 70 L CA 2.180 56.995 54.840 -0.041 0.000 0.755 70 L CB -0.435 41.605 42.059 -0.032 0.000 0.904 70 L HN 0.251 nan 8.230 nan 0.000 0.435 71 S N -1.598 114.065 115.700 -0.062 0.000 2.470 71 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 71 S C 1.929 176.475 174.600 -0.090 0.000 1.006 71 S CA 0.438 58.598 58.200 -0.068 0.000 0.934 71 S CB -0.334 62.825 63.200 -0.069 0.000 0.778 71 S HN 0.397 nan 8.310 nan 0.000 0.517 72 A N 2.594 125.334 122.820 -0.133 0.000 1.878 72 A HA 0.124 4.444 4.320 -0.000 0.000 0.213 72 A C 2.179 179.691 177.584 -0.119 0.000 1.192 72 A CA 1.002 52.947 52.037 -0.153 0.000 0.619 72 A CB -0.917 17.910 19.000 -0.287 0.000 0.837 72 A HN 0.609 nan 8.150 nan 0.000 0.446 73 N N -0.538 118.091 118.700 -0.118 0.000 2.331 73 N HA -0.123 4.617 4.740 -0.000 0.000 0.180 73 N C 1.936 177.418 175.510 -0.046 0.000 1.019 73 N CA 0.655 53.666 53.050 -0.064 0.000 0.881 73 N CB -0.114 38.371 38.487 -0.003 0.000 0.972 73 N HN 0.472 nan 8.380 nan 0.000 0.435 74 R N -0.396 120.082 120.500 -0.037 0.000 2.148 74 R HA -0.158 4.182 4.340 -0.000 0.000 0.227 74 R C 1.833 178.115 176.300 -0.031 0.000 1.103 74 R CA 1.242 57.327 56.100 -0.025 0.000 0.983 74 R CB -0.178 30.110 30.300 -0.019 0.000 0.874 74 R HN 0.326 nan 8.270 nan 0.000 0.451 75 H N -0.144 118.841 119.070 -0.142 0.000 2.448 75 H HA 0.089 4.645 4.556 -0.000 0.000 0.292 75 H C 1.746 176.937 175.328 -0.229 0.000 1.035 75 H CA 1.077 57.024 56.048 -0.169 0.000 1.349 75 H CB 0.114 29.776 29.762 -0.167 0.000 1.425 75 H HN 0.116 nan 8.280 nan 0.000 0.539 76 L N -0.330 120.736 121.223 -0.261 0.000 2.291 76 L HA -0.053 4.287 4.340 -0.000 0.000 0.214 76 L C 1.870 178.504 176.870 -0.394 0.000 1.120 76 L CA 0.738 55.268 54.840 -0.517 0.000 0.799 76 L CB -0.080 41.486 42.059 -0.822 0.000 0.925 76 L HN 0.356 nan 8.230 nan 0.000 0.446 77 I N -0.464 120.001 120.570 -0.174 0.000 2.703 77 I HA -0.186 3.984 4.170 -0.000 0.000 0.259 77 I C 2.587 178.637 176.117 -0.113 0.000 1.151 77 I CA 0.690 61.961 61.300 -0.048 0.000 1.470 77 I CB -0.042 37.964 38.000 0.011 0.000 1.112 77 I HN 0.195 nan 8.210 nan 0.000 0.437 78 K N 0.905 121.194 120.400 -0.186 0.000 2.103 78 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 78 K C 1.746 178.167 176.600 -0.298 0.000 1.052 78 K CA 1.241 57.402 56.287 -0.211 0.000 0.945 78 K CB 0.255 32.627 32.500 -0.213 0.000 0.722 78 K HN 0.167 nan 8.250 nan 0.000 0.443 79 E N 0.244 120.171 120.200 -0.456 0.000 2.216 79 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 79 E C 1.726 178.127 176.600 -0.332 0.000 0.973 79 E CA 0.564 56.638 56.400 -0.542 0.000 0.851 79 E CB 0.394 29.508 29.700 -0.976 0.000 0.804 79 E HN 0.342 nan 8.360 nan 0.000 0.477 80 L N -0.322 120.764 121.223 -0.228 0.000 2.693 80 L HA 0.339 4.679 4.340 -0.000 0.000 0.235 80 L C 0.794 177.674 176.870 0.016 0.000 1.127 80 L CA 0.084 54.885 54.840 -0.065 0.000 0.914 80 L CB 0.219 42.268 42.059 -0.015 0.000 1.193 80 L HN 0.029 nan 8.230 nan 0.000 0.502 81 G N 1.021 109.809 108.800 -0.020 0.000 2.730 81 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 81 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 81 G C 0.158 175.103 174.900 0.075 0.000 1.343 81 G CA -0.411 44.699 45.100 0.017 0.000 0.826 81 G HN 0.293 nan 8.290 nan 0.000 0.582 82 E N 0.208 120.438 120.200 0.050 0.000 2.409 82 E HA -0.022 4.328 4.350 -0.000 0.000 0.198 82 E C 1.319 177.955 176.600 0.059 0.000 1.024 82 E CA 1.330 57.766 56.400 0.060 0.000 0.861 82 E CB 0.169 29.885 29.700 0.028 0.000 0.788 82 E HN 0.650 nan 8.360 nan 0.000 0.521 83 E N 0.080 120.314 120.200 0.057 0.000 2.876 83 E HA 0.143 4.493 4.350 -0.000 0.000 0.208 83 E C 0.271 176.900 176.600 0.048 0.000 0.981 83 E CA -0.432 55.982 56.400 0.024 0.000 1.174 83 E CB 1.187 30.895 29.700 0.012 0.000 1.047 83 E HN 0.077 nan 8.360 nan 0.000 0.477 84 G N 1.045 109.930 108.800 0.142 0.000 2.690 84 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.239 84 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.239 84 G C -0.041 174.977 174.900 0.198 0.000 1.233 84 G CA -0.205 45.023 45.100 0.214 0.000 0.847 84 G HN 0.056 nan 8.290 nan 0.000 0.588 85 D N 0.145 120.685 120.400 0.234 0.000 2.608 85 D HA 0.319 4.959 4.640 -0.000 0.000 0.224 85 D C -0.280 176.283 176.300 0.438 0.000 1.123 85 D CA 0.040 54.204 54.000 0.272 0.000 1.030 85 D CB -0.652 40.282 40.800 0.224 0.000 1.093 85 D HN 0.393 nan 8.370 nan 0.000 0.497 86 Y N -1.581 118.811 120.300 0.154 0.000 2.705 86 Y HA 0.583 5.133 4.550 -0.000 0.000 0.332 86 Y C -1.665 174.183 175.900 -0.087 0.000 1.221 86 Y CA -1.464 56.593 58.100 -0.070 0.000 1.059 86 Y CB 1.093 39.515 38.460 -0.064 0.000 1.298 86 Y HN -0.028 nan 8.280 nan 0.000 0.459 87 K N 2.119 122.458 120.400 -0.102 0.000 2.606 87 K HA 0.460 4.780 4.320 -0.000 0.000 0.259 87 K C -2.089 174.647 176.600 0.226 0.000 1.001 87 K CA -0.736 55.532 56.287 -0.032 0.000 0.881 87 K CB 1.897 34.380 32.500 -0.028 0.000 1.288 87 K HN 0.950 nan 8.250 nan 0.000 0.452 88 M N 2.216 121.966 119.600 0.249 0.000 2.423 88 M HA 0.417 4.897 4.480 -0.000 0.000 0.335 88 M C -1.167 175.283 176.300 0.251 0.000 1.177 88 M CA 0.055 55.501 55.300 0.243 0.000 1.038 88 M CB 2.132 34.869 32.600 0.228 0.000 1.641 88 M HN 0.801 nan 8.290 nan 0.000 0.455 89 T N 4.251 118.973 114.554 0.279 0.000 2.893 89 T HA 0.532 4.882 4.350 -0.000 0.000 0.293 89 T C -1.553 173.321 174.700 0.289 0.000 1.027 89 T CA -0.613 61.654 62.100 0.278 0.000 0.988 89 T CB 1.642 70.687 68.868 0.295 0.000 1.043 89 T HN 0.575 nan 8.240 nan 0.000 0.461 90 L N 4.359 125.699 121.223 0.196 0.000 2.337 90 L HA 0.431 4.771 4.340 -0.000 0.000 0.269 90 L C 1.488 178.391 176.870 0.055 0.000 1.018 90 L CA -0.520 54.312 54.840 -0.014 0.000 0.876 90 L CB 0.520 42.482 42.059 -0.162 0.000 1.236 90 L HN 0.544 nan 8.230 nan 0.000 0.436 91 R N 1.792 122.314 120.500 0.036 0.000 2.120 91 R HA 0.016 4.356 4.340 -0.000 0.000 0.234 91 R C 0.009 176.423 176.300 0.190 0.000 1.123 91 R CA 0.565 56.747 56.100 0.137 0.000 0.975 91 R CB -0.642 29.716 30.300 0.098 0.000 0.866 91 R HN 0.400 nan 8.270 nan 0.000 0.446 92 K N 1.326 121.752 120.400 0.044 0.000 2.237 92 K HA 0.265 4.585 4.320 -0.000 0.000 0.270 92 K C -0.525 176.100 176.600 0.042 0.000 1.015 92 K CA -0.207 56.136 56.287 0.093 0.000 0.949 92 K CB 0.438 32.925 32.500 -0.021 0.000 0.976 92 K HN -0.095 nan 8.250 nan 0.000 0.472 93 F N 2.459 122.424 119.950 0.026 0.000 2.540 93 F HA 0.255 4.782 4.527 -0.000 0.000 0.317 93 F C -1.761 173.896 175.800 -0.238 0.000 1.104 93 F CA -2.402 55.529 58.000 -0.115 0.000 0.913 93 F CB 1.921 40.713 39.000 -0.347 0.000 1.170 93 F HN 0.321 nan 8.300 nan 0.000 0.450 94 P HA 0.035 nan 4.420 nan 0.000 0.259 94 P C 0.199 177.421 177.300 -0.130 0.000 1.635 94 P CA 0.383 63.442 63.100 -0.069 0.000 1.199 94 P CB -0.040 31.627 31.700 -0.055 0.000 1.850 95 H N 0.431 119.533 119.070 0.054 0.000 2.415 95 H HA -0.001 4.555 4.556 -0.000 0.000 0.297 95 H C 0.930 176.257 175.328 -0.002 0.000 1.048 95 H CA 0.643 56.705 56.048 0.023 0.000 1.365 95 H CB 0.148 29.927 29.762 0.027 0.000 1.421 95 H HN 0.363 nan 8.280 nan 0.000 0.533 96 Q N 2.015 121.891 119.800 0.127 0.000 2.271 96 Q HA 0.126 4.466 4.340 -0.000 0.000 0.273 96 Q C -0.825 175.202 176.000 0.045 0.000 1.051 96 Q CA -0.059 55.801 55.803 0.095 0.000 0.901 96 Q CB 0.479 29.277 28.738 0.099 0.000 1.174 96 Q HN -0.034 nan 8.270 nan 0.000 0.385 97 V N 6.539 126.494 119.914 0.068 0.000 2.498 97 V HA 0.261 4.381 4.120 -0.000 0.000 0.279 97 V C 0.101 176.303 176.094 0.180 0.000 1.048 97 V CA -0.401 61.931 62.300 0.053 0.000 0.967 97 V CB 0.662 32.448 31.823 -0.063 0.000 0.988 97 V HN 0.700 nan 8.190 nan 0.000 0.473 98 L N 5.897 127.141 121.223 0.037 0.000 2.325 98 L HA 0.668 5.008 4.340 -0.000 0.000 0.278 98 L C 0.284 177.173 176.870 0.032 0.000 1.023 98 L CA -0.685 54.163 54.840 0.012 0.000 0.811 98 L CB 1.477 43.368 42.059 -0.280 0.000 1.249 98 L HN 0.597 nan 8.230 nan 0.000 0.431 99 R N 1.084 121.627 120.500 0.073 0.000 2.843 99 R HA 0.710 5.050 4.340 -0.000 0.000 0.232 99 R C -0.889 175.470 176.300 0.099 0.000 1.305 99 R CA -0.930 55.168 56.100 -0.002 0.000 1.096 99 R CB 1.468 31.630 30.300 -0.230 0.000 1.455 99 R HN 0.574 nan 8.270 nan 0.000 0.520 100 E N 0.832 121.039 120.200 0.012 0.000 2.677 100 E HA 0.023 4.373 4.350 -0.000 0.000 0.330 100 E C -1.726 174.867 176.600 -0.011 0.000 0.933 100 E CA -0.411 56.013 56.400 0.040 0.000 0.797 100 E CB 1.032 30.796 29.700 0.106 0.000 1.326 100 E HN 0.452 nan 8.360 nan 0.000 0.404 101 N N 4.776 123.458 118.700 -0.030 0.000 2.508 101 N HA 0.067 4.807 4.740 -0.000 0.000 0.253 101 N C -0.799 174.711 175.510 -0.000 0.000 1.145 101 N CA 0.076 53.114 53.050 -0.020 0.000 0.973 101 N CB 0.275 38.745 38.487 -0.027 0.000 1.305 101 N HN 0.406 nan 8.380 nan 0.000 0.506 115 G N 1.328 110.135 108.800 0.012 0.000 3.366 115 G HA2 0.240 4.200 3.960 -0.000 0.000 0.179 115 G HA3 0.240 4.200 3.960 -0.000 0.000 0.179 115 G C 0.381 175.286 174.900 0.009 0.000 1.143 115 G CA -0.314 44.791 45.100 0.008 0.000 0.810 115 G HN 0.374 nan 8.290 nan 0.000 0.697 116 M N 0.774 120.379 119.600 0.008 0.000 2.558 116 M HA 0.245 4.725 4.480 -0.000 0.000 0.255 116 M C 1.319 177.629 176.300 0.017 0.000 1.113 116 M CA -0.036 55.270 55.300 0.010 0.000 1.097 116 M CB -0.707 31.896 32.600 0.005 0.000 1.426 116 M HN 0.393 nan 8.290 nan 0.000 0.488 117 R N 1.537 122.047 120.500 0.017 0.000 2.449 117 R HA 0.277 4.617 4.340 -0.000 0.000 0.296 117 R C 0.218 176.536 176.300 0.031 0.000 1.047 117 R CA 0.751 56.863 56.100 0.020 0.000 1.018 117 R CB 0.196 30.505 30.300 0.016 0.000 0.962 117 R HN 0.308 nan 8.270 nan 0.000 0.428 118 A N 3.139 125.981 122.820 0.037 0.000 2.519 118 A HA -0.223 4.097 4.320 -0.000 0.000 0.297 118 A C 1.057 178.689 177.584 0.080 0.000 1.472 118 A CA 0.856 52.928 52.037 0.057 0.000 0.739 118 A CB -1.800 17.229 19.000 0.048 0.000 1.096 118 A HN 1.053 nan 8.150 nan 0.000 0.414 119 A N -0.122 122.745 122.820 0.078 0.000 2.168 119 A HA 0.349 4.669 4.320 -0.000 0.000 0.215 119 A C 0.658 178.297 177.584 0.091 0.000 1.152 119 A CA 0.713 52.789 52.037 0.066 0.000 0.716 119 A CB -0.199 18.822 19.000 0.035 0.000 0.794 119 A HN 1.686 nan 8.150 nan 0.000 0.465 120 F N 1.767 121.712 119.950 -0.009 0.000 2.539 120 F HA 0.327 4.854 4.527 -0.000 0.000 0.393 120 F C 1.189 176.993 175.800 0.006 0.000 1.032 120 F CA 0.005 57.998 58.000 -0.012 0.000 1.120 120 F CB -0.023 38.970 39.000 -0.011 0.000 1.014 120 F HN 0.157 nan 8.300 nan 0.000 0.546 121 G N 5.917 114.525 108.800 -0.319 0.000 2.572 121 G HA2 0.288 4.248 3.960 -0.000 0.000 0.261 121 G HA3 0.288 4.248 3.960 -0.000 0.000 0.261 121 G C -0.930 173.882 174.900 -0.145 0.000 1.197 121 G CA -0.952 44.040 45.100 -0.180 0.000 0.870 121 G HN 0.796 nan 8.290 nan 0.000 0.548 122 K N -0.367 120.023 120.400 -0.017 0.000 2.118 122 K HA 0.461 4.781 4.320 -0.000 0.000 0.264 122 K C -0.615 176.001 176.600 0.028 0.000 1.000 122 K CA -0.881 55.430 56.287 0.041 0.000 0.929 122 K CB 1.358 33.892 32.500 0.057 0.000 1.021 122 K HN 0.128 nan 8.250 nan 0.000 0.463 123 I N 2.654 123.262 120.570 0.064 0.000 2.662 123 I HA -0.146 4.024 4.170 -0.000 0.000 0.285 123 I C 0.854 176.982 176.117 0.019 0.000 1.161 123 I CA 0.375 61.708 61.300 0.054 0.000 1.415 123 I CB 0.978 39.018 38.000 0.067 0.000 1.385 123 I HN 0.660 nan 8.210 nan 0.000 0.552 124 V N 3.126 123.032 119.914 -0.012 0.000 3.432 124 V HA 0.825 4.945 4.120 -0.000 0.000 0.298 124 V C 0.557 176.598 176.094 -0.087 0.000 1.464 124 V CA 0.521 62.803 62.300 -0.031 0.000 1.046 124 V CB -0.274 31.542 31.823 -0.012 0.000 0.887 124 V HN 0.906 nan 8.190 nan 0.000 0.441 125 G N 0.332 109.052 108.800 -0.134 0.000 2.317 125 G HA2 0.509 4.469 3.960 -0.000 0.000 0.293 125 G HA3 0.509 4.469 3.960 -0.000 0.000 0.293 125 G C -0.793 173.927 174.900 -0.300 0.000 1.287 125 G CA 0.204 45.163 45.100 -0.236 0.000 0.850 125 G HN 0.909 nan 8.290 nan 0.000 0.515 126 T N -2.442 111.807 114.554 -0.508 0.000 2.912 126 T HA 0.940 5.290 4.350 -0.000 0.000 0.299 126 T C -0.280 174.227 174.700 -0.322 0.000 1.052 126 T CA 0.147 62.025 62.100 -0.370 0.000 0.996 126 T CB 1.814 70.477 68.868 -0.342 0.000 1.070 126 T HN 2.239 nan 8.240 nan 0.000 0.465 127 A N 1.246 123.982 122.820 -0.141 0.000 2.515 127 A HA 0.974 5.294 4.320 -0.000 0.000 0.296 127 A C -0.516 177.067 177.584 -0.002 0.000 1.094 127 A CA -0.934 51.068 52.037 -0.058 0.000 0.718 127 A CB 1.425 20.410 19.000 -0.024 0.000 1.307 127 A HN 1.596 nan 8.150 nan 0.000 0.408 128 A N 1.280 124.108 122.820 0.014 0.000 2.271 128 A HA 0.650 4.970 4.320 -0.000 0.000 0.317 128 A C 0.015 177.623 177.584 0.041 0.000 1.245 128 A CA -0.580 51.480 52.037 0.038 0.000 0.857 128 A CB 0.333 19.340 19.000 0.013 0.000 1.175 128 A HN 0.734 nan 8.150 nan 0.000 0.512 129 R N 1.532 122.070 120.500 0.064 0.000 2.267 129 R HA 0.446 4.786 4.340 -0.000 0.000 0.319 129 R C -1.165 175.157 176.300 0.036 0.000 1.067 129 R CA -0.127 56.002 56.100 0.050 0.000 0.936 129 R CB 1.063 31.398 30.300 0.058 0.000 1.006 129 R HN 0.437 nan 8.270 nan 0.000 0.452 130 V N 4.541 124.465 119.914 0.017 0.000 2.409 130 V HA 0.123 4.243 4.120 -0.000 0.000 0.290 130 V C -0.130 175.965 176.094 0.001 0.000 1.017 130 V CA -1.021 61.280 62.300 0.002 0.000 0.841 130 V CB 1.560 33.369 31.823 -0.024 0.000 1.003 130 V HN 0.637 nan 8.190 nan 0.000 0.426 131 Q N 2.477 122.280 119.800 0.004 0.000 2.454 131 Q HA 0.486 4.826 4.340 -0.000 0.000 0.247 131 Q C 0.528 176.525 176.000 -0.004 0.000 1.028 131 Q CA -0.102 55.703 55.803 0.003 0.000 0.910 131 Q CB 1.161 29.903 28.738 0.006 0.000 1.276 131 Q HN 0.893 nan 8.270 nan 0.000 0.489 132 A N 0.420 123.237 122.820 -0.004 0.000 2.511 132 A HA 0.428 4.748 4.320 -0.000 0.000 0.242 132 A C 0.961 178.541 177.584 -0.007 0.000 1.069 132 A CA 0.696 52.728 52.037 -0.008 0.000 0.763 132 A CB -0.440 18.556 19.000 -0.007 0.000 1.001 132 A HN 1.005 nan 8.150 nan 0.000 0.498 133 G N 1.742 110.536 108.800 -0.010 0.000 2.248 133 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.252 133 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.252 133 G C -0.331 174.566 174.900 -0.005 0.000 1.085 133 G CA 0.333 45.430 45.100 -0.006 0.000 0.845 133 G HN 0.892 nan 8.290 nan 0.000 0.494 134 E N -0.451 119.741 120.200 -0.014 0.000 2.266 134 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 134 E C -0.055 176.524 176.600 -0.035 0.000 0.879 134 E CA -0.790 55.600 56.400 -0.016 0.000 0.762 134 E CB 1.373 31.063 29.700 -0.016 0.000 1.199 134 E HN 0.433 nan 8.360 nan 0.000 0.422 135 Q N 2.383 122.166 119.800 -0.028 0.000 2.324 135 Q HA 0.048 4.388 4.340 -0.000 0.000 0.257 135 Q C 0.625 176.562 176.000 -0.105 0.000 1.080 135 Q CA -0.117 55.657 55.803 -0.048 0.000 0.907 135 Q CB 0.807 29.540 28.738 -0.009 0.000 1.274 135 Q HN 0.402 nan 8.270 nan 0.000 0.434 136 L N 3.324 124.433 121.223 -0.191 0.000 2.102 136 L HA 0.171 4.511 4.340 -0.000 0.000 0.202 136 L C -0.319 176.217 176.870 -0.558 0.000 1.076 136 L CA 1.650 56.263 54.840 -0.379 0.000 0.761 136 L CB 0.353 42.141 42.059 -0.451 0.000 0.921 136 L HN 0.437 nan 8.230 nan 0.000 0.444 137 F N -1.324 118.488 119.950 -0.229 0.000 2.579 137 F HA 0.555 5.082 4.527 -0.000 0.000 0.324 137 F C -0.213 175.474 175.800 -0.189 0.000 1.058 137 F CA -0.815 57.032 58.000 -0.254 0.000 0.944 137 F CB 2.055 40.740 39.000 -0.524 0.000 1.245 137 F HN -0.422 nan 8.300 nan 0.000 0.477 138 T N 1.680 116.350 114.554 0.193 0.000 3.578 138 T HA 0.549 4.899 4.350 -0.000 0.000 0.329 138 T C -0.945 173.668 174.700 -0.145 0.000 0.913 138 T CA -0.628 61.485 62.100 0.021 0.000 1.029 138 T CB 1.024 69.842 68.868 -0.083 0.000 1.045 138 T HN 0.739 nan 8.240 nan 0.000 0.460 139 A N 2.850 125.627 122.820 -0.073 0.000 2.294 139 A HA 0.915 5.235 4.320 -0.000 0.000 0.330 139 A C -1.466 175.791 177.584 -0.544 0.000 1.133 139 A CA -0.652 51.264 52.037 -0.202 0.000 0.836 139 A CB 0.784 19.726 19.000 -0.097 0.000 1.190 139 A HN 0.769 nan 8.150 nan 0.000 0.492 140 Y N 0.043 120.264 120.300 -0.131 0.000 2.338 140 Y HA 0.514 5.064 4.550 -0.000 0.000 0.333 140 Y C 0.499 176.106 175.900 -0.488 0.000 0.968 140 Y CA -0.675 57.256 58.100 -0.282 0.000 1.123 140 Y CB 1.722 39.947 38.460 -0.391 0.000 1.165 140 Y HN 1.014 nan 8.280 nan 0.000 0.452 141 C N 0.916 120.198 119.300 -0.029 0.000 3.321 141 C HA 0.643 5.103 4.460 -0.000 0.000 0.363 141 C C -1.008 174.157 174.990 0.292 0.000 1.705 141 C CA -0.912 58.178 59.018 0.119 0.000 1.298 141 C CB 1.674 29.434 27.740 0.035 0.000 2.086 141 C HN 0.804 nan 8.230 nan 0.000 0.438 142 N N 0.213 119.052 118.700 0.231 0.000 2.477 142 N HA 0.397 5.137 4.740 -0.000 0.000 0.284 142 N C 1.181 176.737 175.510 0.076 0.000 1.182 142 N CA -0.378 52.769 53.050 0.162 0.000 0.949 142 N CB 1.959 40.529 38.487 0.139 0.000 1.204 142 N HN 0.629 nan 8.380 nan 0.000 0.526 143 V N 1.506 121.451 119.914 0.052 0.000 2.370 143 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 143 V C 1.905 177.989 176.094 -0.017 0.000 1.068 143 V CA 1.823 64.132 62.300 0.015 0.000 1.061 143 V CB -0.605 31.226 31.823 0.014 0.000 0.656 143 V HN 0.667 nan 8.190 nan 0.000 0.455 144 E N 0.168 120.364 120.200 -0.008 0.000 2.047 144 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 144 E C 1.724 178.270 176.600 -0.089 0.000 0.987 144 E CA 1.393 57.773 56.400 -0.034 0.000 0.799 144 E CB -0.240 29.461 29.700 0.002 0.000 0.752 144 E HN 0.598 nan 8.360 nan 0.000 0.449 145 D N 0.384 120.759 120.400 -0.041 0.000 2.363 145 D HA 0.022 4.662 4.640 -0.000 0.000 0.226 145 D C 1.513 177.728 176.300 -0.142 0.000 1.020 145 D CA 0.447 54.413 54.000 -0.057 0.000 0.892 145 D CB 0.009 40.835 40.800 0.045 0.000 0.900 145 D HN 0.138 nan 8.370 nan 0.000 0.531 146 A N 0.862 123.603 122.820 -0.131 0.000 2.024 146 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 146 A C 1.959 179.432 177.584 -0.185 0.000 1.164 146 A CA 1.141 53.097 52.037 -0.134 0.000 0.643 146 A CB -0.088 18.863 19.000 -0.082 0.000 0.806 146 A HN -0.014 nan 8.150 nan 0.000 0.451 147 E N -0.759 119.278 120.200 -0.273 0.000 2.371 147 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 147 E C 1.253 177.726 176.600 -0.211 0.000 1.012 147 E CA 0.509 56.752 56.400 -0.262 0.000 0.860 147 E CB -0.221 29.308 29.700 -0.286 0.000 0.811 147 E HN 0.740 nan 8.360 nan 0.000 0.502 148 H N -0.750 118.265 119.070 -0.091 0.000 2.547 148 H HA 0.077 4.633 4.556 -0.000 0.000 0.272 148 H C 2.041 177.286 175.328 -0.139 0.000 0.971 148 H CA 0.340 56.344 56.048 -0.072 0.000 1.245 148 H CB -0.031 29.640 29.762 -0.152 0.000 1.440 148 H HN -0.007 nan 8.280 nan 0.000 0.540 149 V N 1.019 120.826 119.914 -0.178 0.000 2.649 149 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 149 V C 1.841 177.582 176.094 -0.589 0.000 1.054 149 V CA 1.368 63.402 62.300 -0.443 0.000 1.073 149 V CB -0.080 31.456 31.823 -0.477 0.000 0.699 149 V HN 0.190 nan 8.190 nan 0.000 0.463 150 K N -0.270 119.934 120.400 -0.327 0.000 2.155 150 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 150 K C 2.087 178.604 176.600 -0.139 0.000 1.052 150 K CA 1.421 57.585 56.287 -0.204 0.000 0.948 150 K CB -0.048 32.392 32.500 -0.099 0.000 0.728 150 K HN 0.351 nan 8.250 nan 0.000 0.448 151 E N 1.006 121.127 120.200 -0.131 0.000 2.152 151 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 151 E C 1.651 178.082 176.600 -0.282 0.000 0.983 151 E CA 1.031 57.328 56.400 -0.171 0.000 0.818 151 E CB -0.039 29.606 29.700 -0.092 0.000 0.758 151 E HN 0.268 nan 8.360 nan 0.000 0.467 152 A N -0.237 122.460 122.820 -0.205 0.000 1.930 152 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 152 A C 2.146 179.702 177.584 -0.047 0.000 1.175 152 A CA 0.995 52.929 52.037 -0.171 0.000 0.627 152 A CB -0.840 18.057 19.000 -0.172 0.000 0.815 152 A HN 0.389 nan 8.150 nan 0.000 0.443 153 F N -0.979 118.844 119.950 -0.212 0.000 2.325 153 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 153 F C 2.623 178.231 175.800 -0.320 0.000 1.090 153 F CA 0.629 58.520 58.000 -0.183 0.000 1.392 153 F CB -0.032 38.934 39.000 -0.056 0.000 1.053 153 F HN 0.203 nan 8.300 nan 0.000 0.521 154 R N 1.177 121.535 120.500 -0.237 0.000 2.115 154 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 154 R C 2.095 177.901 176.300 -0.823 0.000 1.111 154 R CA 1.012 56.685 56.100 -0.711 0.000 0.976 154 R CB -0.059 30.027 30.300 -0.357 0.000 0.870 154 R HN 0.259 nan 8.270 nan 0.000 0.445 155 R N -0.494 119.744 120.500 -0.436 0.000 2.093 155 R HA 0.048 4.388 4.340 -0.000 0.000 0.224 155 R C 2.288 178.446 176.300 -0.237 0.000 1.101 155 R CA 1.025 56.937 56.100 -0.314 0.000 0.979 155 R CB -0.184 29.967 30.300 -0.248 0.000 0.877 155 R HN 0.151 nan 8.270 nan 0.000 0.441 156 A N 1.393 124.099 122.820 -0.191 0.000 1.933 156 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 156 A C 1.931 179.537 177.584 0.037 0.000 1.175 156 A CA 1.337 53.331 52.037 -0.072 0.000 0.628 156 A CB -0.670 18.271 19.000 -0.098 0.000 0.814 156 A HN 0.561 nan 8.150 nan 0.000 0.444 157 Y N -0.688 119.632 120.300 0.033 0.000 2.616 157 Y HA 0.138 4.688 4.550 -0.000 0.000 0.296 157 Y C 1.264 177.174 175.900 0.016 0.000 1.154 157 Y CA 0.238 58.354 58.100 0.026 0.000 1.325 157 Y CB -0.995 37.476 38.460 0.019 0.000 1.007 157 Y HN 0.225 nan 8.280 nan 0.000 0.542 158 N N 1.039 119.833 118.700 0.157 0.000 2.398 158 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 158 N C 0.414 175.971 175.510 0.078 0.000 1.122 158 N CA 0.378 53.510 53.050 0.137 0.000 0.866 158 N CB 0.086 38.580 38.487 0.012 0.000 0.970 158 N HN 0.550 nan 8.380 nan 0.000 0.462 159 K N 0.515 120.961 120.400 0.075 0.000 2.536 159 K HA 0.280 4.600 4.320 -0.000 0.000 0.203 159 K C -0.047 176.592 176.600 0.065 0.000 1.063 159 K CA 0.045 56.364 56.287 0.054 0.000 1.063 159 K CB 0.975 33.493 32.500 0.031 0.000 0.843 159 K HN 0.144 nan 8.250 nan 0.000 0.521 160 I N -3.319 117.301 120.570 0.083 0.000 2.619 160 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 160 I C 0.881 177.032 176.117 0.057 0.000 1.100 160 I CA -0.862 60.477 61.300 0.066 0.000 1.043 160 I CB 2.001 40.039 38.000 0.063 0.000 1.239 160 I HN -0.229 nan 8.210 nan 0.000 0.420 161 T N 3.013 117.592 114.554 0.042 0.000 2.635 161 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 161 T C -1.030 173.680 174.700 0.017 0.000 1.058 161 T CA 2.053 64.171 62.100 0.031 0.000 1.162 161 T CB -1.552 67.334 68.868 0.029 0.000 0.859 161 T HN 0.673 nan 8.240 nan 0.000 0.449 162 P HA 0.341 nan 4.420 nan 0.000 0.276 162 P C -0.784 176.492 177.300 -0.039 0.000 1.252 162 P CA -0.193 62.898 63.100 -0.014 0.000 0.802 162 P CB 0.710 32.400 31.700 -0.016 0.000 1.035 163 S N -0.021 115.634 115.700 -0.074 0.000 2.548 163 S HA 0.307 4.777 4.470 -0.000 0.000 0.277 163 S C 0.086 174.596 174.600 -0.151 0.000 1.315 163 S CA -0.310 57.799 58.200 -0.152 0.000 1.050 163 S CB -0.158 62.959 63.200 -0.137 0.000 0.918 163 S HN 0.447 nan 8.310 nan 0.000 0.497 164 C N 2.798 121.948 119.300 -0.250 0.000 2.614 164 C HA 0.640 5.100 4.460 -0.000 0.000 0.320 164 C C 0.370 175.284 174.990 -0.128 0.000 1.200 164 C CA -0.947 57.995 59.018 -0.128 0.000 1.700 164 C CB 1.251 29.001 27.740 0.016 0.000 2.275 164 C HN 0.812 nan 8.230 nan 0.000 0.492 165 R N 1.369 121.853 120.500 -0.027 0.000 2.494 165 R HA 0.666 5.006 4.340 -0.000 0.000 0.305 165 R C -1.315 175.034 176.300 0.081 0.000 0.959 165 R CA -0.442 55.665 56.100 0.012 0.000 0.864 165 R CB 0.910 31.210 30.300 -0.000 0.000 1.159 165 R HN 0.723 nan 8.270 nan 0.000 0.446 166 I N 4.249 124.898 120.570 0.132 0.000 2.297 166 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 166 I C 0.034 176.229 176.117 0.130 0.000 1.033 166 I CA -0.180 61.237 61.300 0.195 0.000 1.253 166 I CB 1.130 39.277 38.000 0.245 0.000 1.396 166 I HN 0.298 nan 8.210 nan 0.000 0.476 167 K N 6.486 126.960 120.400 0.123 0.000 2.358 167 K HA 0.473 4.793 4.320 -0.000 0.000 0.260 167 K C -1.168 175.483 176.600 0.085 0.000 0.956 167 K CA -0.611 55.727 56.287 0.084 0.000 0.834 167 K CB 1.874 34.411 32.500 0.061 0.000 1.102 167 K HN 0.335 nan 8.250 nan 0.000 0.431 168 V N 4.545 124.496 119.914 0.063 0.000 2.405 168 V HA 0.029 4.149 4.120 -0.000 0.000 0.264 168 V C 0.951 177.077 176.094 0.053 0.000 1.048 168 V CA 0.087 62.419 62.300 0.052 0.000 0.966 168 V CB 0.936 32.781 31.823 0.037 0.000 1.015 168 V HN 0.900 nan 8.190 nan 0.000 0.477 169 E N 3.974 124.210 120.200 0.060 0.000 2.190 169 E HA 0.147 4.497 4.350 -0.000 0.000 0.191 169 E C 0.666 177.309 176.600 0.072 0.000 0.978 169 E CA 0.754 57.194 56.400 0.066 0.000 0.839 169 E CB 0.379 30.124 29.700 0.076 0.000 0.787 169 E HN 0.609 nan 8.360 nan 0.000 0.473 170 R N -1.315 119.231 120.500 0.077 0.000 2.574 170 R HA 0.606 4.946 4.340 -0.000 0.000 0.288 170 R C -1.162 175.180 176.300 0.069 0.000 1.004 170 R CA -0.123 56.026 56.100 0.082 0.000 0.895 170 R CB 2.198 32.568 30.300 0.116 0.000 1.191 170 R HN 0.111 nan 8.270 nan 0.000 0.444 171 G N 2.360 111.194 108.800 0.057 0.000 2.491 171 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.508 171 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.508 171 G C -0.430 174.489 174.900 0.032 0.000 1.143 171 G CA -0.813 44.314 45.100 0.046 0.000 1.277 171 G HN 0.685 nan 8.290 nan 0.000 0.599 172 E N 0.352 120.569 120.200 0.029 0.000 2.338 172 E HA 0.239 4.589 4.350 -0.000 0.000 0.231 172 E C 0.007 176.617 176.600 0.017 0.000 1.231 172 E CA -0.121 56.292 56.400 0.022 0.000 1.490 172 E CB 0.522 30.235 29.700 0.022 0.000 1.360 172 E HN 0.438 nan 8.360 nan 0.000 0.435 173 E N 1.310 121.519 120.200 0.015 0.000 3.351 173 E HA 0.170 4.520 4.350 -0.000 0.000 0.220 173 E C -0.876 175.725 176.600 0.002 0.000 1.150 173 E CA -0.240 56.166 56.400 0.010 0.000 1.359 173 E CB 0.459 30.166 29.700 0.012 0.000 1.365 173 E HN 0.119 nan 8.360 nan 0.000 0.434 174 L N 0.000 121.224 121.223 0.002 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 174 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502