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 1j3y_1_H DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.131 176.094 0.061 0.000 1.182 1 V CA 0.000 62.312 62.300 0.019 0.000 1.235 1 V CB 0.000 31.839 31.823 0.026 0.000 1.184 2 H N 1.139 120.186 119.070 -0.037 0.000 2.906 2 H HA 0.661 5.217 4.556 -0.000 0.000 0.324 2 H C -1.716 173.585 175.328 -0.045 0.000 0.973 2 H CA -0.443 55.581 56.048 -0.041 0.000 1.321 2 H CB 1.798 31.540 29.762 -0.033 0.000 1.535 2 H HN 0.180 nan 8.280 nan 0.000 0.518 3 L N 3.548 124.476 121.223 -0.492 0.000 2.349 3 L HA 0.138 4.478 4.340 0.000 0.000 0.275 3 L C 1.270 177.891 176.870 -0.414 0.000 1.115 3 L CA 0.203 54.830 54.840 -0.354 0.000 0.820 3 L CB 1.410 43.302 42.059 -0.278 0.000 1.135 3 L HN 0.567 nan 8.230 nan 0.000 0.445 4 T N 4.025 118.477 114.554 -0.171 0.000 2.856 4 T HA 0.117 4.467 4.350 0.000 0.000 0.306 4 T C -1.577 173.063 174.700 -0.099 0.000 1.062 4 T CA -1.054 60.999 62.100 -0.079 0.000 1.083 4 T CB 1.013 69.864 68.868 -0.028 0.000 0.984 4 T HN 0.441 nan 8.240 nan 0.000 0.542 5 P HA -0.126 nan 4.420 nan 0.000 0.216 5 P C 1.422 178.689 177.300 -0.055 0.000 1.150 5 P CA 0.956 64.024 63.100 -0.054 0.000 0.843 5 P CB 0.137 31.822 31.700 -0.025 0.000 0.787 6 E N 0.262 120.435 120.200 -0.045 0.000 2.106 6 E HA -0.180 4.170 4.350 0.000 0.000 0.192 6 E C 1.808 178.373 176.600 -0.057 0.000 0.984 6 E CA 1.185 57.560 56.400 -0.042 0.000 0.806 6 E CB -0.957 28.724 29.700 -0.031 0.000 0.750 6 E HN 0.406 nan 8.360 nan 0.000 0.458 7 E N 1.401 121.556 120.200 -0.075 0.000 2.047 7 E HA -0.108 4.242 4.350 0.000 0.000 0.191 7 E C 2.132 178.654 176.600 -0.131 0.000 0.987 7 E CA 0.992 57.331 56.400 -0.101 0.000 0.799 7 E CB -0.019 29.614 29.700 -0.111 0.000 0.752 7 E HN 0.202 nan 8.360 nan 0.000 0.449 8 K N 0.546 120.865 120.400 -0.136 0.000 2.032 8 K HA -0.169 4.151 4.320 0.000 0.000 0.209 8 K C 2.501 179.041 176.600 -0.100 0.000 1.048 8 K CA 1.691 57.893 56.287 -0.142 0.000 0.927 8 K CB -0.223 32.194 32.500 -0.138 0.000 0.712 8 K HN 0.101 nan 8.250 nan 0.000 0.441 9 S N 0.776 116.435 115.700 -0.068 0.000 2.383 9 S HA -0.085 4.385 4.470 0.000 0.000 0.227 9 S C 2.270 176.858 174.600 -0.019 0.000 1.026 9 S CA 0.911 59.089 58.200 -0.037 0.000 0.981 9 S CB -0.209 62.974 63.200 -0.027 0.000 0.818 9 S HN 0.294 nan 8.310 nan 0.000 0.472 10 A N 1.620 124.422 122.820 -0.030 0.000 1.902 10 A HA 0.046 4.366 4.320 0.000 0.000 0.217 10 A C 2.434 180.047 177.584 0.048 0.000 1.181 10 A CA 1.766 53.804 52.037 0.000 0.000 0.623 10 A CB -1.227 17.762 19.000 -0.019 0.000 0.818 10 A HN 0.468 nan 8.150 nan 0.000 0.443 11 V N -0.358 119.516 119.914 -0.067 0.000 2.261 11 V HA -0.248 3.872 4.120 0.000 0.000 0.246 11 V C 2.773 178.935 176.094 0.113 0.000 1.047 11 V CA 2.569 64.778 62.300 -0.151 0.000 1.015 11 V CB -1.357 30.213 31.823 -0.422 0.000 0.642 11 V HN 0.608 nan 8.190 nan 0.000 0.446 12 T N 0.381 114.962 114.554 0.045 0.000 2.684 12 T HA -0.205 4.145 4.350 0.000 0.000 0.267 12 T C 2.050 176.847 174.700 0.161 0.000 1.036 12 T CA 1.747 63.910 62.100 0.105 0.000 1.148 12 T CB -0.519 68.365 68.868 0.027 0.000 0.863 12 T HN 0.576 nan 8.240 nan 0.000 0.436 13 A N 1.367 124.252 122.820 0.108 0.000 1.865 13 A HA -0.028 4.292 4.320 0.000 0.000 0.217 13 A C 2.337 179.983 177.584 0.104 0.000 1.191 13 A CA 1.235 53.325 52.037 0.088 0.000 0.623 13 A CB -0.954 18.074 19.000 0.047 0.000 0.826 13 A HN 0.442 nan 8.150 nan 0.000 0.444 14 L N -1.541 119.763 121.223 0.135 0.000 2.046 14 L HA -0.167 4.173 4.340 0.000 0.000 0.208 14 L C 2.500 179.474 176.870 0.173 0.000 1.077 14 L CA 1.691 56.553 54.840 0.036 0.000 0.747 14 L CB -0.467 41.639 42.059 0.079 0.000 0.896 14 L HN 0.800 nan 8.230 nan 0.000 0.432 15 W N 0.632 122.038 121.300 0.176 0.000 2.425 15 W HA -0.109 4.551 4.660 -0.000 0.000 0.277 15 W C 1.871 178.484 176.519 0.157 0.000 1.231 15 W CA 1.118 58.594 57.345 0.219 0.000 1.248 15 W CB -0.146 29.463 29.460 0.249 0.000 1.117 15 W HN 0.242 nan 8.180 nan 0.000 0.568 16 G N 0.692 109.624 108.800 0.219 0.000 2.498 16 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 16 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 16 G C 1.412 176.340 174.900 0.047 0.000 1.119 16 G CA 0.599 45.766 45.100 0.112 0.000 0.766 16 G HN 0.262 nan 8.290 nan 0.000 0.552 17 K N -0.305 120.136 120.400 0.069 0.000 2.358 17 K HA 0.250 4.570 4.320 0.000 0.000 0.200 17 K C -0.080 176.588 176.600 0.114 0.000 1.030 17 K CA -0.281 56.087 56.287 0.135 0.000 1.097 17 K CB 1.408 34.078 32.500 0.283 0.000 0.862 17 K HN 0.096 nan 8.250 nan 0.000 0.534 18 V N 2.962 122.811 119.914 -0.108 0.000 2.530 18 V HA 0.022 4.142 4.120 0.000 0.000 0.282 18 V C 0.219 176.074 176.094 -0.398 0.000 1.048 18 V CA -0.716 61.377 62.300 -0.345 0.000 0.997 18 V CB 0.970 32.249 31.823 -0.905 0.000 0.987 18 V HN 0.252 nan 8.190 nan 0.000 0.477 19 N N 4.777 123.243 118.700 -0.389 0.000 2.482 19 N HA 0.096 4.836 4.740 0.000 0.000 0.242 19 N C 0.807 176.141 175.510 -0.293 0.000 1.100 19 N CA -0.022 52.848 53.050 -0.300 0.000 0.946 19 N CB 1.556 39.868 38.487 -0.291 0.000 1.227 19 N HN 0.405 nan 8.380 nan 0.000 0.508 20 V N 2.979 122.756 119.914 -0.229 0.000 2.392 20 V HA -0.233 3.887 4.120 0.000 0.000 0.249 20 V C 1.380 177.427 176.094 -0.078 0.000 1.059 20 V CA 1.643 63.867 62.300 -0.128 0.000 1.051 20 V CB -0.353 31.477 31.823 0.012 0.000 0.658 20 V HN 0.543 nan 8.190 nan 0.000 0.455 21 D N 0.059 120.411 120.400 -0.081 0.000 2.097 21 D HA -0.157 4.483 4.640 0.000 0.000 0.195 21 D C 2.221 178.469 176.300 -0.087 0.000 0.989 21 D CA 1.428 55.390 54.000 -0.063 0.000 0.827 21 D CB -0.225 40.540 40.800 -0.057 0.000 0.966 21 D HN 0.533 nan 8.370 nan 0.000 0.456 22 E N 0.093 120.214 120.200 -0.132 0.000 2.028 22 E HA -0.093 4.257 4.350 0.000 0.000 0.191 22 E C 2.274 178.781 176.600 -0.154 0.000 0.988 22 E CA 0.620 56.930 56.400 -0.149 0.000 0.799 22 E CB 0.072 29.645 29.700 -0.211 0.000 0.755 22 E HN 0.043 nan 8.360 nan 0.000 0.447 23 V N 0.783 120.578 119.914 -0.198 0.000 2.427 23 V HA -0.177 3.943 4.120 0.000 0.000 0.248 23 V C 2.286 178.321 176.094 -0.099 0.000 1.051 23 V CA 1.896 64.089 62.300 -0.179 0.000 1.048 23 V CB -0.870 30.813 31.823 -0.233 0.000 0.666 23 V HN 0.404 nan 8.190 nan 0.000 0.456 24 G N 0.219 108.978 108.800 -0.069 0.000 2.433 24 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 24 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 24 G C 1.639 176.516 174.900 -0.038 0.000 1.186 24 G CA 0.952 46.032 45.100 -0.033 0.000 0.779 24 G HN 0.572 nan 8.290 nan 0.000 0.543 25 G N 0.213 108.987 108.800 -0.044 0.000 2.408 25 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 25 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 25 G C 1.669 176.545 174.900 -0.040 0.000 1.150 25 G CA 1.018 46.096 45.100 -0.037 0.000 0.776 25 G HN 0.352 nan 8.290 nan 0.000 0.542 26 E N 0.813 120.981 120.200 -0.053 0.000 2.077 26 E HA -0.066 4.284 4.350 0.000 0.000 0.193 26 E C 2.945 179.521 176.600 -0.041 0.000 0.989 26 E CA 1.056 57.429 56.400 -0.045 0.000 0.800 26 E CB -0.413 29.257 29.700 -0.051 0.000 0.746 26 E HN 0.349 nan 8.360 nan 0.000 0.452 27 A N 1.103 123.895 122.820 -0.046 0.000 1.873 27 A HA -0.144 4.176 4.320 0.000 0.000 0.215 27 A C 2.249 179.820 177.584 -0.021 0.000 1.186 27 A CA 1.193 53.208 52.037 -0.037 0.000 0.616 27 A CB -0.622 18.346 19.000 -0.053 0.000 0.823 27 A HN 0.238 nan 8.150 nan 0.000 0.442 28 L N 0.120 121.330 121.223 -0.021 0.000 2.056 28 L HA 0.016 4.356 4.340 0.000 0.000 0.207 28 L C 2.413 179.259 176.870 -0.041 0.000 1.078 28 L CA 2.262 57.091 54.840 -0.019 0.000 0.749 28 L CB -1.067 40.985 42.059 -0.013 0.000 0.901 28 L HN 0.312 nan 8.230 nan 0.000 0.433 29 G N -0.777 107.999 108.800 -0.040 0.000 2.446 29 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 29 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 29 G C 1.770 176.640 174.900 -0.051 0.000 1.168 29 G CA 0.863 45.936 45.100 -0.045 0.000 0.771 29 G HN 0.385 nan 8.290 nan 0.000 0.551 30 R N -0.596 119.876 120.500 -0.047 0.000 2.115 30 R HA 0.052 4.392 4.340 0.000 0.000 0.230 30 R C 2.474 178.737 176.300 -0.061 0.000 1.111 30 R CA 0.830 56.891 56.100 -0.064 0.000 0.976 30 R CB -0.436 29.829 30.300 -0.059 0.000 0.870 30 R HN 0.367 nan 8.270 nan 0.000 0.445 31 L N 1.026 122.246 121.223 -0.004 0.000 2.012 31 L HA -0.179 4.161 4.340 0.000 0.000 0.210 31 L C 1.828 178.688 176.870 -0.017 0.000 1.073 31 L CA 1.762 56.639 54.840 0.061 0.000 0.748 31 L CB -0.243 41.857 42.059 0.068 0.000 0.891 31 L HN 0.150 nan 8.230 nan 0.000 0.431 32 L N -1.981 119.213 121.223 -0.047 0.000 2.217 32 L HA -0.127 4.213 4.340 0.000 0.000 0.211 32 L C 2.251 179.059 176.870 -0.103 0.000 1.107 32 L CA 0.478 55.281 54.840 -0.062 0.000 0.783 32 L CB -0.426 41.601 42.059 -0.053 0.000 0.919 32 L HN 0.138 nan 8.230 nan 0.000 0.442 33 V N -1.183 118.659 119.914 -0.120 0.000 2.446 33 V HA -0.126 3.994 4.120 0.000 0.000 0.244 33 V C 2.246 178.205 176.094 -0.225 0.000 1.039 33 V CA 0.960 63.179 62.300 -0.134 0.000 1.045 33 V CB 0.414 32.172 31.823 -0.108 0.000 0.681 33 V HN 0.140 nan 8.190 nan 0.000 0.459 34 V N -1.345 118.364 119.914 -0.342 0.000 2.488 34 V HA -0.082 4.038 4.120 0.000 0.000 0.246 34 V C 0.702 176.245 176.094 -0.919 0.000 1.046 34 V CA 1.247 63.174 62.300 -0.622 0.000 1.053 34 V CB -0.502 30.859 31.823 -0.769 0.000 0.679 34 V HN 0.615 nan 8.190 nan 0.000 0.458 35 Y N 0.189 120.211 120.300 -0.464 0.000 2.658 35 Y HA 0.397 4.947 4.550 0.000 0.000 0.362 35 Y C -1.799 173.487 175.900 -1.022 0.000 1.017 35 Y CA -2.932 54.482 58.100 -1.143 0.000 1.134 35 Y CB 0.401 38.163 38.460 -1.163 0.000 1.144 35 Y HN 0.150 nan 8.280 nan 0.000 0.655 36 P HA -0.163 nan 4.420 nan 0.000 0.225 36 P C 1.102 178.396 177.300 -0.011 0.000 1.148 36 P CA 1.279 64.295 63.100 -0.139 0.000 0.779 36 P CB -0.080 31.619 31.700 -0.001 0.000 0.780 37 W N 0.965 122.309 121.300 0.075 0.000 2.421 37 W HA -0.090 4.570 4.660 -0.000 0.000 0.270 37 W C 1.577 178.112 176.519 0.026 0.000 1.233 37 W CA 1.446 58.808 57.345 0.028 0.000 1.226 37 W CB -2.471 27.002 29.460 0.020 0.000 1.121 37 W HN -0.054 nan 8.180 nan 0.000 0.579 38 T N -1.547 112.927 114.554 -0.134 0.000 3.051 38 T HA -0.154 4.196 4.350 0.000 0.000 0.269 38 T C 1.483 176.320 174.700 0.229 0.000 1.127 38 T CA 1.357 63.513 62.100 0.093 0.000 1.107 38 T CB -0.534 68.372 68.868 0.064 0.000 0.898 38 T HN 0.459 nan 8.240 nan 0.000 0.517 39 Q N 1.034 120.913 119.800 0.132 0.000 2.439 39 Q HA -0.064 4.276 4.340 0.000 0.000 0.211 39 Q C 2.485 178.512 176.000 0.046 0.000 0.978 39 Q CA 0.860 56.779 55.803 0.193 0.000 0.897 39 Q CB -0.303 28.493 28.738 0.097 0.000 0.956 39 Q HN 0.760 nan 8.270 nan 0.000 0.483 40 R N -0.120 120.279 120.500 -0.168 0.000 2.200 40 R HA -0.140 4.200 4.340 0.000 0.000 0.234 40 R C 0.859 176.803 176.300 -0.594 0.000 1.127 40 R CA 1.347 57.205 56.100 -0.404 0.000 0.989 40 R CB -0.372 29.599 30.300 -0.548 0.000 0.869 40 R HN 0.190 nan 8.270 nan 0.000 0.459 41 F N -0.223 119.482 119.950 -0.409 0.000 2.797 41 F HA 0.224 4.751 4.527 0.000 0.000 0.302 41 F C 0.375 175.528 175.800 -1.079 0.000 1.130 41 F CA 0.058 57.567 58.000 -0.818 0.000 1.387 41 F CB 0.269 38.581 39.000 -1.147 0.000 1.107 41 F HN -0.103 nan 8.300 nan 0.000 0.577 42 F N -0.655 119.172 119.950 -0.206 0.000 2.835 42 F HA 0.260 4.787 4.527 0.000 0.000 0.342 42 F C 1.409 177.061 175.800 -0.248 0.000 1.202 42 F CA -0.855 56.839 58.000 -0.511 0.000 1.240 42 F CB -0.414 38.143 39.000 -0.739 0.000 1.005 42 F HN -0.124 nan 8.300 nan 0.000 0.507 43 E N 0.260 120.438 120.200 -0.037 0.000 2.160 43 E HA -0.190 4.160 4.350 0.000 0.000 0.195 43 E C 2.105 178.765 176.600 0.101 0.000 0.991 43 E CA 1.749 58.165 56.400 0.028 0.000 0.810 43 E CB -0.114 29.582 29.700 -0.007 0.000 0.742 43 E HN 0.446 nan 8.360 nan 0.000 0.466 44 S N -0.063 115.721 115.700 0.139 0.000 2.561 44 S HA -0.023 4.447 4.470 0.000 0.000 0.225 44 S C 1.447 176.284 174.600 0.394 0.000 0.977 44 S CA 0.092 58.429 58.200 0.229 0.000 0.926 44 S CB -0.239 63.098 63.200 0.228 0.000 0.769 44 S HN 0.033 nan 8.310 nan 0.000 0.533 45 F N 2.668 122.681 119.950 0.106 0.000 2.780 45 F HA 0.397 4.924 4.527 -0.000 0.000 0.299 45 F C 1.958 177.790 175.800 0.054 0.000 1.146 45 F CA -0.482 57.569 58.000 0.085 0.000 1.428 45 F CB -0.722 38.338 39.000 0.100 0.000 1.115 45 F HN 0.481 nan 8.300 nan 0.000 0.583 46 G N 0.065 109.002 108.800 0.228 0.000 2.496 46 G HA2 -0.266 3.694 3.960 0.000 0.000 0.243 46 G HA3 -0.266 3.694 3.960 0.000 0.000 0.243 46 G C -0.606 174.362 174.900 0.112 0.000 1.176 46 G CA -0.238 44.940 45.100 0.129 0.000 0.940 46 G HN 0.171 nan 8.290 nan 0.000 0.573 47 D N 1.364 121.811 120.400 0.078 0.000 2.358 47 D HA 0.448 5.088 4.640 0.000 0.000 0.258 47 D C 1.075 177.413 176.300 0.064 0.000 1.223 47 D CA 0.088 54.123 54.000 0.058 0.000 0.886 47 D CB 0.196 41.018 40.800 0.037 0.000 1.120 47 D HN 0.453 nan 8.370 nan 0.000 0.482 48 L N 2.973 124.233 121.223 0.061 0.000 3.202 48 L HA 0.106 4.446 4.340 0.000 0.000 0.278 48 L C 1.542 178.430 176.870 0.030 0.000 1.268 48 L CA -0.185 54.686 54.840 0.052 0.000 1.034 48 L CB 0.307 42.408 42.059 0.069 0.000 1.407 48 L HN 0.310 nan 8.230 nan 0.000 0.581 49 S N -1.985 113.730 115.700 0.025 0.000 2.548 49 S HA 0.091 4.561 4.470 0.000 0.000 0.215 49 S C 0.843 175.448 174.600 0.007 0.000 0.976 49 S CA 0.304 58.515 58.200 0.017 0.000 0.908 49 S CB -0.143 63.068 63.200 0.018 0.000 0.781 49 S HN 0.434 nan 8.310 nan 0.000 0.519 50 T N -2.984 111.572 114.554 0.003 0.000 2.864 50 T HA 0.584 4.934 4.350 0.000 0.000 0.299 50 T C -2.800 171.893 174.700 -0.012 0.000 1.166 50 T CA -1.617 60.480 62.100 -0.005 0.000 1.007 50 T CB 1.354 70.220 68.868 -0.004 0.000 1.219 50 T HN -0.257 nan 8.240 nan 0.000 0.506 51 P HA -0.040 nan 4.420 nan 0.000 0.215 51 P C 0.874 178.161 177.300 -0.022 0.000 1.157 51 P CA 1.108 64.191 63.100 -0.029 0.000 0.868 51 P CB 0.000 31.679 31.700 -0.035 0.000 0.788 52 D N -1.082 119.308 120.400 -0.016 0.000 2.144 52 D HA -0.072 4.568 4.640 0.000 0.000 0.200 52 D C 2.004 178.299 176.300 -0.009 0.000 0.978 52 D CA 1.323 55.315 54.000 -0.014 0.000 0.833 52 D CB -0.763 40.030 40.800 -0.012 0.000 0.961 52 D HN 0.029 nan 8.370 nan 0.000 0.470 53 A N 0.427 123.245 122.820 -0.004 0.000 1.902 53 A HA -0.145 4.175 4.320 0.000 0.000 0.217 53 A C 2.485 180.073 177.584 0.007 0.000 1.181 53 A CA 1.278 53.318 52.037 0.004 0.000 0.623 53 A CB -0.718 18.288 19.000 0.010 0.000 0.818 53 A HN 0.146 nan 8.150 nan 0.000 0.443 54 V N -0.006 119.909 119.914 0.003 0.000 2.270 54 V HA -0.262 3.858 4.120 0.000 0.000 0.245 54 V C 2.674 178.764 176.094 -0.007 0.000 1.043 54 V CA 1.990 64.292 62.300 0.003 0.000 1.014 54 V CB -0.667 31.149 31.823 -0.012 0.000 0.645 54 V HN 0.500 nan 8.190 nan 0.000 0.447 55 M N 0.597 120.187 119.600 -0.016 0.000 2.159 55 M HA -0.033 4.447 4.480 0.000 0.000 0.263 55 M C 2.135 178.423 176.300 -0.020 0.000 1.063 55 M CA 1.935 57.222 55.300 -0.021 0.000 1.110 55 M CB -1.691 30.894 32.600 -0.024 0.000 1.374 55 M HN 0.438 nan 8.290 nan 0.000 0.411 56 G N 0.023 108.813 108.800 -0.016 0.000 2.985 56 G HA2 -0.084 3.876 3.960 0.000 0.000 0.209 56 G HA3 -0.084 3.876 3.960 0.000 0.000 0.209 56 G C 0.649 175.537 174.900 -0.020 0.000 1.165 56 G CA -0.244 44.845 45.100 -0.018 0.000 0.776 56 G HN 0.398 nan 8.290 nan 0.000 0.541 57 N N 1.229 119.921 118.700 -0.014 0.000 2.452 57 N HA 0.107 4.847 4.740 0.000 0.000 0.266 57 N C -1.530 173.949 175.510 -0.052 0.000 1.209 57 N CA -1.419 51.620 53.050 -0.018 0.000 0.929 57 N CB 1.976 40.473 38.487 0.016 0.000 1.063 57 N HN -0.107 nan 8.380 nan 0.000 0.472 58 P HA -0.094 nan 4.420 nan 0.000 0.218 58 P C 0.703 177.910 177.300 -0.155 0.000 1.148 58 P CA 1.535 64.582 63.100 -0.090 0.000 0.822 58 P CB 0.361 32.013 31.700 -0.080 0.000 0.784 59 K N -0.825 119.411 120.400 -0.272 0.000 2.155 59 K HA -0.028 4.292 4.320 0.000 0.000 0.203 59 K C 1.922 178.244 176.600 -0.464 0.000 1.052 59 K CA 0.816 56.750 56.287 -0.587 0.000 0.948 59 K CB -0.643 31.149 32.500 -1.180 0.000 0.728 59 K HN -0.020 nan 8.250 nan 0.000 0.448 60 V N 1.869 121.691 119.914 -0.153 0.000 2.295 60 V HA -0.273 3.847 4.120 0.000 0.000 0.246 60 V C 1.976 178.082 176.094 0.020 0.000 1.049 60 V CA 1.755 64.086 62.300 0.052 0.000 1.024 60 V CB -0.335 31.515 31.823 0.045 0.000 0.648 60 V HN 0.273 nan 8.190 nan 0.000 0.447 61 K N 0.269 120.652 120.400 -0.027 0.000 2.026 61 K HA -0.125 4.195 4.320 0.000 0.000 0.208 61 K C 2.302 178.898 176.600 -0.008 0.000 1.048 61 K CA 1.571 57.844 56.287 -0.023 0.000 0.929 61 K CB -0.463 32.015 32.500 -0.036 0.000 0.713 61 K HN 0.469 nan 8.250 nan 0.000 0.439 62 A N 0.678 123.486 122.820 -0.021 0.000 1.898 62 A HA -0.206 4.114 4.320 0.000 0.000 0.216 62 A C 1.967 179.602 177.584 0.084 0.000 1.181 62 A CA 1.734 53.775 52.037 0.008 0.000 0.620 62 A CB -0.698 18.287 19.000 -0.026 0.000 0.819 62 A HN 0.344 nan 8.150 nan 0.000 0.442 63 H N -0.329 118.754 119.070 0.023 0.000 2.357 63 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 63 H C 2.198 177.595 175.328 0.115 0.000 1.082 63 H CA 1.611 57.740 56.048 0.135 0.000 1.342 63 H CB -0.562 29.387 29.762 0.311 0.000 1.389 63 H HN 0.347 nan 8.280 nan 0.000 0.511 64 G N 0.486 109.313 108.800 0.044 0.000 2.440 64 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 64 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 64 G C 1.717 176.603 174.900 -0.023 0.000 1.154 64 G CA 0.930 46.018 45.100 -0.019 0.000 0.767 64 G HN 0.455 nan 8.290 nan 0.000 0.552 65 K N 0.685 121.084 120.400 -0.002 0.000 2.057 65 K HA -0.104 4.216 4.320 0.000 0.000 0.207 65 K C 2.411 179.031 176.600 0.033 0.000 1.049 65 K CA 1.641 57.938 56.287 0.016 0.000 0.931 65 K CB -0.203 32.305 32.500 0.014 0.000 0.714 65 K HN 0.325 nan 8.250 nan 0.000 0.440 66 K N 0.402 120.808 120.400 0.010 0.000 2.026 66 K HA -0.106 4.214 4.320 0.000 0.000 0.208 66 K C 1.885 178.497 176.600 0.020 0.000 1.048 66 K CA 1.439 57.742 56.287 0.026 0.000 0.929 66 K CB -0.086 32.442 32.500 0.047 0.000 0.713 66 K HN -0.008 nan 8.250 nan 0.000 0.439 67 V N 1.220 121.081 119.914 -0.090 0.000 2.287 67 V HA -0.236 3.884 4.120 0.000 0.000 0.248 67 V C 2.272 178.435 176.094 0.115 0.000 1.053 67 V CA 1.761 64.049 62.300 -0.020 0.000 1.027 67 V CB -0.386 31.370 31.823 -0.113 0.000 0.646 67 V HN 0.372 nan 8.190 nan 0.000 0.447 68 L N 0.557 121.846 121.223 0.111 0.000 2.313 68 L HA 0.138 4.478 4.340 0.000 0.000 0.214 68 L C 2.242 179.317 176.870 0.341 0.000 1.119 68 L CA 1.704 56.678 54.840 0.223 0.000 0.809 68 L CB -0.805 41.346 42.059 0.154 0.000 0.933 68 L HN 0.276 nan 8.230 nan 0.000 0.449 69 G N -0.975 107.965 108.800 0.234 0.000 2.418 69 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 69 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 69 G C 1.614 176.659 174.900 0.242 0.000 1.158 69 G CA 0.656 45.896 45.100 0.233 0.000 0.771 69 G HN 0.523 nan 8.290 nan 0.000 0.545 70 A N 0.340 123.300 122.820 0.234 0.000 1.930 70 A HA 0.091 4.411 4.320 0.000 0.000 0.217 70 A C 2.148 179.950 177.584 0.363 0.000 1.175 70 A CA 1.486 53.677 52.037 0.256 0.000 0.627 70 A CB -0.543 18.623 19.000 0.278 0.000 0.815 70 A HN 0.394 nan 8.150 nan 0.000 0.443 71 F N 0.856 120.935 119.950 0.215 0.000 2.095 71 F HA -0.190 4.337 4.527 0.000 0.000 0.298 71 F C 2.725 178.558 175.800 0.054 0.000 1.104 71 F CA 1.947 60.038 58.000 0.152 0.000 1.232 71 F CB -0.462 38.573 39.000 0.057 0.000 0.987 71 F HN 0.238 nan 8.300 nan 0.000 0.475 72 S N 0.038 115.927 115.700 0.315 0.000 2.359 72 S HA -0.237 4.233 4.470 0.000 0.000 0.224 72 S C 1.824 176.433 174.600 0.016 0.000 1.035 72 S CA 1.953 60.266 58.200 0.187 0.000 1.018 72 S CB -0.660 62.905 63.200 0.609 0.000 0.876 72 S HN 0.511 nan 8.310 nan 0.000 0.448 73 D N 0.627 121.075 120.400 0.080 0.000 2.144 73 D HA -0.024 4.616 4.640 0.000 0.000 0.199 73 D C 2.077 178.361 176.300 -0.027 0.000 0.984 73 D CA 1.258 55.277 54.000 0.031 0.000 0.834 73 D CB -1.064 39.761 40.800 0.041 0.000 0.955 73 D HN 0.549 nan 8.370 nan 0.000 0.465 74 G N 0.626 109.384 108.800 -0.069 0.000 2.470 74 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 74 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 74 G C 1.608 176.414 174.900 -0.157 0.000 1.121 74 G CA 0.094 45.134 45.100 -0.100 0.000 0.766 74 G HN 0.280 nan 8.290 nan 0.000 0.553 75 L N 0.455 121.485 121.223 -0.322 0.000 2.456 75 L HA 0.057 4.397 4.340 0.000 0.000 0.224 75 L C 2.886 179.582 176.870 -0.291 0.000 1.148 75 L CA 0.520 55.126 54.840 -0.389 0.000 0.825 75 L CB -0.127 41.595 42.059 -0.561 0.000 0.937 75 L HN 0.298 nan 8.230 nan 0.000 0.450 76 A N -1.423 121.216 122.820 -0.302 0.000 2.251 76 A HA -0.013 4.307 4.320 0.000 0.000 0.209 76 A C 0.583 177.734 177.584 -0.720 0.000 1.187 76 A CA 0.348 52.106 52.037 -0.465 0.000 0.823 76 A CB -0.531 18.167 19.000 -0.503 0.000 0.846 76 A HN 0.514 nan 8.150 nan 0.000 0.486 77 H N -1.407 117.573 119.070 -0.150 0.000 2.790 77 H HA 0.261 4.818 4.556 0.000 0.000 0.232 77 H C 0.661 175.915 175.328 -0.123 0.000 1.313 77 H CA -0.576 55.392 56.048 -0.134 0.000 1.011 77 H CB 0.496 30.162 29.762 -0.159 0.000 2.105 77 H HN 0.156 nan 8.280 nan 0.000 0.580 78 L N 0.614 121.785 121.223 -0.087 0.000 2.187 78 L HA -0.130 4.210 4.340 0.000 0.000 0.213 78 L C 1.130 177.959 176.870 -0.070 0.000 1.100 78 L CA 1.623 56.399 54.840 -0.107 0.000 0.765 78 L CB -0.240 41.718 42.059 -0.169 0.000 0.904 78 L HN 0.462 nan 8.230 nan 0.000 0.437 79 D N -1.533 118.842 120.400 -0.041 0.000 2.340 79 D HA -0.015 4.625 4.640 0.000 0.000 0.220 79 D C 0.665 176.969 176.300 0.007 0.000 1.039 79 D CA 0.356 54.353 54.000 -0.005 0.000 0.866 79 D CB 0.069 40.876 40.800 0.011 0.000 0.913 79 D HN 0.195 nan 8.370 nan 0.000 0.523 80 N N 0.247 118.951 118.700 0.007 0.000 2.628 80 N HA 0.127 4.867 4.740 0.000 0.000 0.299 80 N C 0.867 176.368 175.510 -0.015 0.000 1.834 80 N CA -0.040 53.004 53.050 -0.009 0.000 0.871 80 N CB 0.052 38.532 38.487 -0.012 0.000 1.377 80 N HN -0.080 nan 8.380 nan 0.000 0.493 81 L N 0.090 121.320 121.223 0.011 0.000 2.056 81 L HA -0.069 4.271 4.340 0.000 0.000 0.207 81 L C 1.996 178.936 176.870 0.118 0.000 1.078 81 L CA 1.104 56.002 54.840 0.097 0.000 0.749 81 L CB -0.100 42.015 42.059 0.094 0.000 0.901 81 L HN 0.251 nan 8.230 nan 0.000 0.433 82 K N 0.043 120.430 120.400 -0.021 0.000 2.032 82 K HA -0.138 4.182 4.320 0.000 0.000 0.209 82 K C 2.142 178.760 176.600 0.029 0.000 1.048 82 K CA 1.402 57.606 56.287 -0.137 0.000 0.927 82 K CB -0.556 31.626 32.500 -0.529 0.000 0.712 82 K HN 0.391 nan 8.250 nan 0.000 0.441 83 G N 0.555 109.340 108.800 -0.026 0.000 2.421 83 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 83 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 83 G C 1.457 176.309 174.900 -0.080 0.000 1.171 83 G CA 1.430 46.517 45.100 -0.023 0.000 0.775 83 G HN 0.252 nan 8.290 nan 0.000 0.543 84 T N 0.628 115.077 114.554 -0.175 0.000 2.867 84 T HA -0.016 4.334 4.350 0.000 0.000 0.268 84 T C 1.639 176.063 174.700 -0.460 0.000 1.057 84 T CA 0.729 62.585 62.100 -0.408 0.000 1.136 84 T CB -0.211 68.302 68.868 -0.592 0.000 0.874 84 T HN 0.221 nan 8.240 nan 0.000 0.466 85 F N 0.705 120.631 119.950 -0.040 0.000 2.695 85 F HA 0.547 5.074 4.527 0.000 0.000 0.303 85 F C 2.112 177.930 175.800 0.031 0.000 1.091 85 F CA -0.845 57.142 58.000 -0.022 0.000 1.300 85 F CB -0.456 38.508 39.000 -0.059 0.000 1.071 85 F HN 0.090 nan 8.300 nan 0.000 0.578 86 A N -0.070 122.859 122.820 0.183 0.000 1.883 86 A HA -0.193 4.127 4.320 0.000 0.000 0.217 86 A C 2.324 179.947 177.584 0.063 0.000 1.186 86 A CA 2.529 54.657 52.037 0.152 0.000 0.624 86 A CB -1.150 17.939 19.000 0.148 0.000 0.822 86 A HN 0.290 nan 8.150 nan 0.000 0.444 87 T N 0.032 114.612 114.554 0.042 0.000 2.746 87 T HA -0.111 4.239 4.350 0.000 0.000 0.267 87 T C 1.750 176.495 174.700 0.075 0.000 1.039 87 T CA 1.469 63.588 62.100 0.031 0.000 1.142 87 T CB -0.287 68.584 68.868 0.006 0.000 0.866 87 T HN 0.187 nan 8.240 nan 0.000 0.444 88 L N 1.085 122.387 121.223 0.132 0.000 2.141 88 L HA 0.048 4.388 4.340 0.000 0.000 0.209 88 L C 2.679 179.713 176.870 0.273 0.000 1.094 88 L CA 1.292 56.272 54.840 0.233 0.000 0.763 88 L CB -1.313 40.926 42.059 0.300 0.000 0.908 88 L HN 0.218 nan 8.230 nan 0.000 0.437 89 S N -0.711 115.089 115.700 0.167 0.000 2.348 89 S HA -0.206 4.264 4.470 0.000 0.000 0.221 89 S C 1.876 176.515 174.600 0.065 0.000 1.033 89 S CA 1.447 59.742 58.200 0.158 0.000 1.010 89 S CB -0.096 63.169 63.200 0.109 0.000 0.891 89 S HN 0.523 nan 8.310 nan 0.000 0.442 90 E N 0.252 120.453 120.200 0.002 0.000 2.097 90 E HA -0.198 4.152 4.350 0.000 0.000 0.196 90 E C 2.105 178.666 176.600 -0.066 0.000 1.000 90 E CA 1.455 57.823 56.400 -0.054 0.000 0.804 90 E CB -0.319 29.362 29.700 -0.031 0.000 0.740 90 E HN 0.453 nan 8.360 nan 0.000 0.454 91 L N 0.338 121.561 121.223 -0.000 0.000 2.017 91 L HA -0.178 4.162 4.340 0.000 0.000 0.208 91 L C 2.034 178.843 176.870 -0.103 0.000 1.073 91 L CA 1.926 56.737 54.840 -0.048 0.000 0.745 91 L CB -0.273 41.771 42.059 -0.024 0.000 0.894 91 L HN 0.074 nan 8.230 nan 0.000 0.432 92 H N -2.127 116.936 119.070 -0.011 0.000 2.423 92 H HA -0.161 4.395 4.556 0.000 0.000 0.297 92 H C 2.329 177.600 175.328 -0.095 0.000 1.075 92 H CA 1.676 57.768 56.048 0.072 0.000 1.342 92 H CB -0.476 29.536 29.762 0.416 0.000 1.395 92 H HN 0.552 nan 8.280 nan 0.000 0.530 93 C N 0.422 119.502 119.300 -0.368 0.000 2.541 93 C HA -0.107 4.353 4.460 0.000 0.000 0.282 93 C C 2.262 177.017 174.990 -0.392 0.000 1.263 93 C CA 1.218 59.783 59.018 -0.755 0.000 1.709 93 C CB -0.489 26.478 27.740 -1.288 0.000 2.097 93 C HN 0.554 nan 8.230 nan 0.000 0.480 94 D N -0.001 120.218 120.400 -0.302 0.000 2.123 94 D HA -0.069 4.571 4.640 0.000 0.000 0.200 94 D C 2.138 178.231 176.300 -0.345 0.000 0.976 94 D CA 1.263 55.135 54.000 -0.214 0.000 0.831 94 D CB -0.354 40.405 40.800 -0.069 0.000 0.974 94 D HN 0.509 nan 8.370 nan 0.000 0.469 95 K N -0.300 119.894 120.400 -0.344 0.000 2.168 95 K HA 0.213 4.533 4.320 0.000 0.000 0.201 95 K C 1.904 178.216 176.600 -0.480 0.000 1.049 95 K CA 0.268 56.355 56.287 -0.332 0.000 0.974 95 K CB 0.301 32.693 32.500 -0.179 0.000 0.792 95 K HN -0.006 nan 8.250 nan 0.000 0.463 96 L N -0.198 120.767 121.223 -0.429 0.000 2.513 96 L HA 0.120 4.460 4.340 0.000 0.000 0.222 96 L C -0.306 176.480 176.870 -0.140 0.000 1.096 96 L CA -0.096 54.581 54.840 -0.271 0.000 0.857 96 L CB -0.130 41.770 42.059 -0.264 0.000 1.026 96 L HN 0.341 nan 8.230 nan 0.000 0.469 97 H N -0.555 118.531 119.070 0.026 0.000 2.692 97 H HA -0.113 4.443 4.556 -0.000 0.000 0.316 97 H C -0.254 175.179 175.328 0.176 0.000 1.176 97 H CA 0.141 56.248 56.048 0.098 0.000 1.142 97 H CB -2.066 27.754 29.762 0.097 0.000 1.475 97 H HN 0.063 nan 8.280 nan 0.000 0.423 98 V N 1.746 121.732 119.914 0.121 0.000 2.368 98 V HA 0.014 4.134 4.120 0.000 0.000 0.266 98 V C 0.995 177.075 176.094 -0.024 0.000 1.045 98 V CA -0.565 61.622 62.300 -0.189 0.000 0.899 98 V CB 1.559 33.122 31.823 -0.434 0.000 1.006 98 V HN 0.317 nan 8.190 nan 0.000 0.470 99 D N 7.928 128.349 120.400 0.035 0.000 2.586 99 D HA 0.005 4.645 4.640 0.000 0.000 0.234 99 D C -1.511 174.517 176.300 -0.453 0.000 1.132 99 D CA -1.299 52.643 54.000 -0.096 0.000 0.860 99 D CB 1.714 42.530 40.800 0.026 0.000 1.159 99 D HN 0.250 nan 8.370 nan 0.000 0.490 100 P HA -0.114 nan 4.420 nan 0.000 0.225 100 P C 0.939 177.968 177.300 -0.452 0.000 1.148 100 P CA 0.647 63.309 63.100 -0.730 0.000 0.779 100 P CB 0.277 31.696 31.700 -0.468 0.000 0.780 101 E N 0.680 120.714 120.200 -0.278 0.000 2.171 101 E HA -0.227 4.123 4.350 0.000 0.000 0.197 101 E C 1.456 177.950 176.600 -0.176 0.000 0.997 101 E CA 1.635 57.944 56.400 -0.150 0.000 0.810 101 E CB -1.098 28.564 29.700 -0.063 0.000 0.738 101 E HN 0.271 nan 8.360 nan 0.000 0.467 102 N N -0.987 117.536 118.700 -0.295 0.000 2.149 102 N HA -0.151 4.589 4.740 0.000 0.000 0.188 102 N C 1.208 176.600 175.510 -0.197 0.000 1.019 102 N CA 1.479 54.377 53.050 -0.253 0.000 0.857 102 N CB -0.249 38.051 38.487 -0.311 0.000 0.997 102 N HN 0.180 nan 8.380 nan 0.000 0.426 103 F N 0.963 120.869 119.950 -0.075 0.000 2.186 103 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 103 F C 2.165 177.923 175.800 -0.070 0.000 1.090 103 F CA 0.707 58.653 58.000 -0.090 0.000 1.307 103 F CB -0.557 38.361 39.000 -0.138 0.000 1.019 103 F HN -0.046 nan 8.300 nan 0.000 0.489 104 R N 0.360 120.907 120.500 0.079 0.000 2.075 104 R HA -0.085 4.255 4.340 0.000 0.000 0.232 104 R C 2.236 178.525 176.300 -0.017 0.000 1.126 104 R CA 1.277 57.394 56.100 0.030 0.000 0.963 104 R CB -0.843 29.458 30.300 0.002 0.000 0.858 104 R HN 0.306 nan 8.270 nan 0.000 0.435 105 L N 0.581 121.751 121.223 -0.088 0.000 2.046 105 L HA -0.201 4.139 4.340 0.000 0.000 0.208 105 L C 2.470 179.304 176.870 -0.061 0.000 1.077 105 L CA 0.830 55.554 54.840 -0.194 0.000 0.747 105 L CB -0.452 41.376 42.059 -0.386 0.000 0.896 105 L HN 0.178 nan 8.230 nan 0.000 0.432 106 L N 0.168 121.390 121.223 -0.002 0.000 2.046 106 L HA -0.065 4.275 4.340 0.000 0.000 0.208 106 L C 2.355 179.236 176.870 0.018 0.000 1.077 106 L CA 2.028 56.888 54.840 0.034 0.000 0.747 106 L CB -1.002 41.097 42.059 0.067 0.000 0.896 106 L HN 0.135 nan 8.230 nan 0.000 0.432 107 G N -0.668 108.152 108.800 0.033 0.000 2.446 107 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 107 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 107 G C 1.439 176.373 174.900 0.057 0.000 1.168 107 G CA 0.905 46.029 45.100 0.041 0.000 0.771 107 G HN 0.450 nan 8.290 nan 0.000 0.551 108 N N 0.322 119.056 118.700 0.058 0.000 2.120 108 N HA -0.097 4.644 4.740 0.000 0.000 0.188 108 N C 2.336 177.896 175.510 0.082 0.000 1.024 108 N CA 1.104 54.202 53.050 0.080 0.000 0.852 108 N CB -0.601 37.930 38.487 0.074 0.000 1.003 108 N HN 0.194 nan 8.380 nan 0.000 0.424 109 V N 1.324 121.287 119.914 0.082 0.000 2.343 109 V HA -0.176 3.944 4.120 0.000 0.000 0.247 109 V C 2.341 178.441 176.094 0.009 0.000 1.051 109 V CA 1.049 63.390 62.300 0.067 0.000 1.036 109 V CB -0.547 31.328 31.823 0.087 0.000 0.654 109 V HN 0.213 nan 8.190 nan 0.000 0.451 110 L N 0.119 121.334 121.223 -0.013 0.000 2.046 110 L HA -0.118 4.222 4.340 0.000 0.000 0.208 110 L C 2.358 179.195 176.870 -0.054 0.000 1.077 110 L CA 1.884 56.689 54.840 -0.060 0.000 0.747 110 L CB -0.604 41.377 42.059 -0.130 0.000 0.896 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 V N -1.050 118.873 119.914 0.015 0.000 2.332 111 V HA -0.361 3.759 4.120 0.000 0.000 0.248 111 V C 2.651 178.690 176.094 -0.091 0.000 1.055 111 V CA 1.898 64.221 62.300 0.039 0.000 1.038 111 V CB -0.952 30.997 31.823 0.210 0.000 0.651 111 V HN 0.653 nan 8.190 nan 0.000 0.450 112 C N -0.772 118.513 119.300 -0.026 0.000 2.425 112 C HA -0.095 4.365 4.460 0.000 0.000 0.277 112 C C 2.752 177.693 174.990 -0.081 0.000 1.280 112 C CA 0.738 59.731 59.018 -0.042 0.000 1.744 112 C CB -0.851 26.882 27.740 -0.012 0.000 1.989 112 C HN 0.444 nan 8.230 nan 0.000 0.491 113 V N 0.865 120.730 119.914 -0.083 0.000 2.427 113 V HA -0.184 3.936 4.120 0.000 0.000 0.248 113 V C 2.319 178.335 176.094 -0.130 0.000 1.051 113 V CA 1.712 63.975 62.300 -0.062 0.000 1.048 113 V CB -0.531 31.253 31.823 -0.066 0.000 0.666 113 V HN 0.554 nan 8.190 nan 0.000 0.456 114 L N -0.009 121.051 121.223 -0.272 0.000 2.056 114 L HA -0.128 4.212 4.340 0.000 0.000 0.207 114 L C 2.749 179.296 176.870 -0.539 0.000 1.078 114 L CA 1.536 56.148 54.840 -0.380 0.000 0.749 114 L CB -0.827 40.846 42.059 -0.644 0.000 0.901 114 L HN 0.349 nan 8.230 nan 0.000 0.433 115 A N -0.952 121.369 122.820 -0.833 0.000 1.908 115 A HA -0.294 4.026 4.320 0.000 0.000 0.218 115 A C 2.228 179.794 177.584 -0.030 0.000 1.181 115 A CA 1.810 53.624 52.037 -0.373 0.000 0.627 115 A CB -1.044 17.895 19.000 -0.101 0.000 0.818 115 A HN 0.529 nan 8.150 nan 0.000 0.445 116 H N -2.142 116.846 119.070 -0.137 0.000 2.352 116 H HA -0.247 4.309 4.556 -0.000 0.000 0.299 116 H C 2.196 177.462 175.328 -0.104 0.000 1.097 116 H CA 2.036 58.031 56.048 -0.089 0.000 1.311 116 H CB -0.041 29.671 29.762 -0.083 0.000 1.377 116 H HN 0.762 nan 8.280 nan 0.000 0.504 117 H N -0.581 118.315 119.070 -0.289 0.000 2.333 117 H HA -0.087 4.469 4.556 0.000 0.000 0.302 117 H C 1.634 176.688 175.328 -0.457 0.000 1.075 117 H CA 1.964 57.716 56.048 -0.495 0.000 1.348 117 H CB -0.270 29.098 29.762 -0.657 0.000 1.393 117 H HN 0.222 nan 8.280 nan 0.000 0.509 118 F N 0.294 120.138 119.950 -0.177 0.000 2.615 118 F HA 0.189 4.716 4.527 -0.000 0.000 0.297 118 F C 2.114 177.877 175.800 -0.061 0.000 1.124 118 F CA 0.774 58.697 58.000 -0.128 0.000 1.451 118 F CB -0.348 38.686 39.000 0.057 0.000 1.103 118 F HN 0.507 nan 8.300 nan 0.000 0.569 119 G N 0.792 109.655 108.800 0.105 0.000 2.611 119 G HA2 -0.486 3.474 3.960 0.000 0.000 0.301 119 G HA3 -0.486 3.474 3.960 0.000 0.000 0.301 119 G C 1.307 176.307 174.900 0.167 0.000 1.233 119 G CA 0.697 45.857 45.100 0.099 0.000 0.993 119 G HN 0.315 nan 8.290 nan 0.000 0.553 120 K N 0.973 121.441 120.400 0.113 0.000 2.280 120 K HA -0.079 4.241 4.320 0.000 0.000 0.202 120 K C 2.368 179.040 176.600 0.121 0.000 1.047 120 K CA 1.891 58.241 56.287 0.106 0.000 0.942 120 K CB -0.190 32.348 32.500 0.065 0.000 0.739 120 K HN 0.607 nan 8.250 nan 0.000 0.457 121 E N -0.295 119.996 120.200 0.152 0.000 2.268 121 E HA -0.168 4.182 4.350 0.000 0.000 0.195 121 E C -0.091 176.598 176.600 0.148 0.000 0.995 121 E CA 0.308 56.788 56.400 0.133 0.000 0.836 121 E CB 0.024 29.817 29.700 0.156 0.000 0.763 121 E HN 0.199 nan 8.360 nan 0.000 0.491 122 F N 3.019 123.006 119.950 0.061 0.000 2.659 122 F HA 0.084 4.611 4.527 -0.000 0.000 0.360 122 F C 0.209 176.037 175.800 0.046 0.000 1.218 122 F CA -0.222 57.800 58.000 0.038 0.000 1.317 122 F CB -0.537 38.522 39.000 0.098 0.000 1.697 122 F HN -0.158 nan 8.300 nan 0.000 0.637 123 T N 1.429 115.925 114.554 -0.097 0.000 2.748 123 T HA 0.129 4.479 4.350 0.000 0.000 0.304 123 T C -1.507 173.084 174.700 -0.181 0.000 1.041 123 T CA -1.243 60.804 62.100 -0.088 0.000 1.033 123 T CB 0.807 69.638 68.868 -0.062 0.000 0.995 123 T HN 0.167 nan 8.240 nan 0.000 0.536 124 P HA -0.026 nan 4.420 nan 0.000 0.215 124 P C -1.447 175.787 177.300 -0.111 0.000 1.157 124 P CA 1.272 64.321 63.100 -0.086 0.000 0.874 124 P CB -1.178 30.504 31.700 -0.029 0.000 0.790 125 P HA -0.099 nan 4.420 nan 0.000 0.217 125 P C 1.588 178.820 177.300 -0.114 0.000 1.150 125 P CA 1.013 64.064 63.100 -0.081 0.000 0.832 125 P CB -0.450 31.216 31.700 -0.057 0.000 0.787 126 V N 0.116 119.921 119.914 -0.182 0.000 2.307 126 V HA -0.271 3.849 4.120 0.000 0.000 0.245 126 V C 2.753 178.666 176.094 -0.302 0.000 1.045 126 V CA 1.973 64.148 62.300 -0.209 0.000 1.024 126 V CB -1.288 30.377 31.823 -0.264 0.000 0.651 126 V HN 0.190 nan 8.190 nan 0.000 0.449 127 Q N 0.174 119.588 119.800 -0.643 0.000 2.061 127 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 127 Q C 2.247 178.226 176.000 -0.034 0.000 0.984 127 Q CA 2.237 57.764 55.803 -0.461 0.000 0.846 127 Q CB -0.322 28.239 28.738 -0.295 0.000 0.902 127 Q HN 0.612 nan 8.270 nan 0.000 0.421 128 A N 0.860 123.648 122.820 -0.055 0.000 1.908 128 A HA -0.169 4.151 4.320 0.000 0.000 0.218 128 A C 2.310 179.897 177.584 0.005 0.000 1.181 128 A CA 1.903 53.938 52.037 -0.003 0.000 0.627 128 A CB -1.065 17.923 19.000 -0.021 0.000 0.818 128 A HN 0.603 nan 8.150 nan 0.000 0.445 129 A N -1.503 121.303 122.820 -0.023 0.000 1.877 129 A HA -0.102 4.218 4.320 0.000 0.000 0.216 129 A C 2.097 179.626 177.584 -0.092 0.000 1.186 129 A CA 1.596 53.585 52.037 -0.079 0.000 0.620 129 A CB -0.861 18.066 19.000 -0.123 0.000 0.822 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 Y N 0.268 120.593 120.300 0.042 0.000 2.274 130 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 130 Y C 2.872 178.855 175.900 0.138 0.000 1.145 130 Y CA 1.712 59.901 58.100 0.148 0.000 1.203 130 Y CB -0.067 38.579 38.460 0.309 0.000 0.984 130 Y HN 0.334 nan 8.280 nan 0.000 0.533 131 Q N 0.512 120.446 119.800 0.223 0.000 2.084 131 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 131 Q C 2.044 178.099 176.000 0.092 0.000 0.978 131 Q CA 1.410 57.306 55.803 0.156 0.000 0.844 131 Q CB -0.306 28.502 28.738 0.116 0.000 0.898 131 Q HN 0.528 nan 8.270 nan 0.000 0.426 132 K N 0.062 120.487 120.400 0.043 0.000 2.032 132 K HA -0.103 4.217 4.320 0.000 0.000 0.209 132 K C 2.240 178.833 176.600 -0.011 0.000 1.048 132 K CA 1.328 57.616 56.287 0.002 0.000 0.927 132 K CB -0.160 32.319 32.500 -0.036 0.000 0.712 132 K HN -0.007 nan 8.250 nan 0.000 0.441 133 V N 0.948 120.843 119.914 -0.030 0.000 2.295 133 V HA -0.206 3.914 4.120 0.000 0.000 0.246 133 V C 2.245 178.367 176.094 0.047 0.000 1.049 133 V CA 1.459 63.724 62.300 -0.058 0.000 1.024 133 V CB -0.235 31.500 31.823 -0.147 0.000 0.648 133 V HN 0.111 nan 8.190 nan 0.000 0.447 134 V N -0.084 119.930 119.914 0.166 0.000 2.515 134 V HA -0.195 3.925 4.120 0.000 0.000 0.250 134 V C 2.602 178.757 176.094 0.101 0.000 1.058 134 V CA 1.799 64.228 62.300 0.216 0.000 1.064 134 V CB -0.595 31.370 31.823 0.237 0.000 0.675 134 V HN 0.556 nan 8.190 nan 0.000 0.461 135 A N 0.147 123.009 122.820 0.069 0.000 1.873 135 A HA -0.072 4.248 4.320 0.000 0.000 0.215 135 A C 2.403 179.991 177.584 0.007 0.000 1.186 135 A CA 1.853 53.913 52.037 0.038 0.000 0.616 135 A CB -1.192 17.829 19.000 0.035 0.000 0.823 135 A HN 0.519 nan 8.150 nan 0.000 0.442 136 G N -0.537 108.257 108.800 -0.011 0.000 2.418 136 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 136 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 136 G C 1.503 176.356 174.900 -0.077 0.000 1.158 136 G CA 1.297 46.375 45.100 -0.037 0.000 0.771 136 G HN 0.321 nan 8.290 nan 0.000 0.545 137 V N 1.535 121.377 119.914 -0.120 0.000 2.358 137 V HA -0.110 4.010 4.120 0.000 0.000 0.246 137 V C 3.324 179.230 176.094 -0.314 0.000 1.047 137 V CA 1.968 64.086 62.300 -0.304 0.000 1.035 137 V CB -0.893 30.735 31.823 -0.326 0.000 0.658 137 V HN 0.472 nan 8.190 nan 0.000 0.452 138 A N 0.432 123.172 122.820 -0.133 0.000 1.902 138 A HA -0.285 4.035 4.320 0.000 0.000 0.217 138 A C 2.047 179.617 177.584 -0.024 0.000 1.181 138 A CA 2.375 54.383 52.037 -0.049 0.000 0.623 138 A CB -0.898 18.147 19.000 0.074 0.000 0.818 138 A HN 0.702 nan 8.150 nan 0.000 0.443 139 N N 0.008 118.699 118.700 -0.015 0.000 2.120 139 N HA -0.070 4.670 4.740 0.000 0.000 0.188 139 N C 1.971 177.510 175.510 0.047 0.000 1.024 139 N CA 1.023 54.086 53.050 0.021 0.000 0.852 139 N CB -0.255 38.239 38.487 0.011 0.000 1.003 139 N HN 0.507 nan 8.380 nan 0.000 0.424 140 A N 1.255 124.071 122.820 -0.006 0.000 1.902 140 A HA -0.075 4.245 4.320 0.000 0.000 0.217 140 A C 2.103 179.767 177.584 0.134 0.000 1.181 140 A CA 1.052 53.139 52.037 0.084 0.000 0.623 140 A CB -0.705 18.340 19.000 0.075 0.000 0.818 140 A HN 0.178 nan 8.150 nan 0.000 0.443 141 L N -0.932 120.186 121.223 -0.176 0.000 2.275 141 L HA -0.113 4.227 4.340 0.000 0.000 0.215 141 L C 2.793 179.694 176.870 0.051 0.000 1.119 141 L CA 0.778 55.423 54.840 -0.325 0.000 0.790 141 L CB -0.290 41.010 42.059 -1.265 0.000 0.919 141 L HN 0.436 nan 8.230 nan 0.000 0.443 142 A N -0.831 122.063 122.820 0.124 0.000 2.123 142 A HA -0.152 4.168 4.320 0.000 0.000 0.214 142 A C 2.166 179.919 177.584 0.282 0.000 1.152 142 A CA 0.670 52.792 52.037 0.142 0.000 0.728 142 A CB -0.677 18.347 19.000 0.041 0.000 0.814 142 A HN 0.591 nan 8.150 nan 0.000 0.464 143 H N -0.628 118.552 119.070 0.183 0.000 2.502 143 H HA 0.108 4.664 4.556 -0.000 0.000 0.283 143 H C 0.453 175.900 175.328 0.198 0.000 1.015 143 H CA 1.244 57.386 56.048 0.156 0.000 1.298 143 H CB 0.004 29.822 29.762 0.093 0.000 1.411 143 H HN 0.203 nan 8.280 nan 0.000 0.556 144 K N 0.845 121.114 120.400 -0.218 0.000 2.417 144 K HA 0.038 4.358 4.320 0.000 0.000 0.196 144 K C -0.481 176.194 176.600 0.125 0.000 1.023 144 K CA -0.306 55.892 56.287 -0.149 0.000 1.122 144 K CB -0.229 32.144 32.500 -0.213 0.000 0.850 144 K HN 0.241 nan 8.250 nan 0.000 0.521 145 Y N 1.780 122.123 120.300 0.071 0.000 2.411 145 Y HA 0.033 4.583 4.550 0.000 0.000 0.333 145 Y C 1.097 177.076 175.900 0.133 0.000 1.186 145 Y CA 0.107 58.261 58.100 0.089 0.000 1.381 145 Y CB 0.429 38.928 38.460 0.065 0.000 1.273 145 Y HN 0.291 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.135 119.070 0.108 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.091 56.048 0.071 0.000 1.023 146 H CB 0.000 29.776 29.762 0.023 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496