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 2pno_1_J DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.621 176.600 0.035 0.000 0.988 2 K CA 0.000 56.312 56.287 0.042 0.000 0.838 2 K CB 0.000 32.517 32.500 0.029 0.000 1.064 3 D N 0.902 121.310 120.400 0.014 0.000 2.368 3 D HA 0.076 4.716 4.640 0.000 0.000 0.218 3 D C 0.864 177.153 176.300 -0.018 0.000 1.112 3 D CA -0.040 53.960 54.000 0.000 0.000 0.834 3 D CB 0.759 41.557 40.800 -0.003 0.000 0.953 3 D HN 0.301 nan 8.370 nan 0.000 0.505 4 E N 0.519 120.709 120.200 -0.016 0.000 2.463 4 E HA 0.051 4.401 4.350 0.000 0.000 0.193 4 E C 0.541 177.112 176.600 -0.048 0.000 1.041 4 E CA 0.118 56.493 56.400 -0.041 0.000 0.879 4 E CB 0.549 30.226 29.700 -0.037 0.000 0.997 4 E HN 0.300 nan 8.360 nan 0.000 0.478 5 V N -4.525 115.374 119.914 -0.025 0.000 3.440 5 V HA 0.439 4.559 4.120 0.000 0.000 0.301 5 V C 1.483 177.536 176.094 -0.069 0.000 1.555 5 V CA 0.261 62.522 62.300 -0.064 0.000 1.095 5 V CB 0.240 32.145 31.823 0.137 0.000 0.936 5 V HN 0.133 nan 8.190 nan 0.000 0.452 6 A N 1.008 123.811 122.820 -0.029 0.000 1.933 6 A HA -0.029 4.291 4.320 0.000 0.000 0.218 6 A C 1.964 179.522 177.584 -0.044 0.000 1.175 6 A CA 2.176 54.209 52.037 -0.007 0.000 0.628 6 A CB -0.345 18.656 19.000 0.002 0.000 0.814 6 A HN 0.453 nan 8.150 nan 0.000 0.444 7 L N -0.973 120.198 121.223 -0.086 0.000 2.027 7 L HA -0.097 4.243 4.340 0.000 0.000 0.206 7 L C 2.303 179.076 176.870 -0.160 0.000 1.074 7 L CA 1.344 56.128 54.840 -0.093 0.000 0.745 7 L CB -0.722 41.286 42.059 -0.086 0.000 0.898 7 L HN 0.285 nan 8.230 nan 0.000 0.433 8 L N -0.492 120.537 121.223 -0.324 0.000 1.990 8 L HA -0.238 4.102 4.340 0.000 0.000 0.213 8 L C 2.661 179.313 176.870 -0.363 0.000 1.072 8 L CA 2.199 56.672 54.840 -0.611 0.000 0.755 8 L CB -1.518 39.743 42.059 -1.329 0.000 0.889 8 L HN 0.318 nan 8.230 nan 0.000 0.432 9 A N -1.045 121.698 122.820 -0.127 0.000 1.917 9 A HA -0.234 4.086 4.320 0.000 0.000 0.219 9 A C 2.457 180.112 177.584 0.117 0.000 1.182 9 A CA 2.248 54.408 52.037 0.205 0.000 0.633 9 A CB -0.995 18.137 19.000 0.221 0.000 0.819 9 A HN 0.474 nan 8.150 nan 0.000 0.448 10 A N -0.681 122.162 122.820 0.037 0.000 1.845 10 A HA -0.014 4.306 4.320 0.000 0.000 0.215 10 A C 2.222 179.835 177.584 0.049 0.000 1.195 10 A CA 1.804 53.863 52.037 0.037 0.000 0.616 10 A CB -1.190 17.816 19.000 0.010 0.000 0.832 10 A HN 0.465 nan 8.150 nan 0.000 0.443 11 V N 0.036 119.964 119.914 0.022 0.000 2.317 11 V HA -0.298 3.822 4.120 0.000 0.000 0.251 11 V C 2.774 178.979 176.094 0.184 0.000 1.065 11 V CA 2.632 64.973 62.300 0.068 0.000 1.049 11 V CB -1.313 30.535 31.823 0.042 0.000 0.651 11 V HN 0.657 nan 8.190 nan 0.000 0.450 12 T N 0.154 114.818 114.554 0.184 0.000 2.652 12 T HA -0.226 4.124 4.350 0.000 0.000 0.267 12 T C 1.873 176.744 174.700 0.284 0.000 1.039 12 T CA 2.014 64.288 62.100 0.291 0.000 1.153 12 T CB -0.400 68.682 68.868 0.356 0.000 0.863 12 T HN 0.324 nan 8.240 nan 0.000 0.428 13 L N 0.693 122.032 121.223 0.194 0.000 2.042 13 L HA 0.009 4.349 4.340 0.000 0.000 0.210 13 L C 2.169 179.109 176.870 0.117 0.000 1.076 13 L CA 1.464 56.392 54.840 0.146 0.000 0.749 13 L CB -0.841 41.278 42.059 0.099 0.000 0.893 13 L HN 0.159 nan 8.230 nan 0.000 0.432 14 L N -0.287 120.992 121.223 0.095 0.000 2.017 14 L HA -0.079 4.261 4.340 0.000 0.000 0.208 14 L C 2.436 179.325 176.870 0.031 0.000 1.073 14 L CA 2.094 56.952 54.840 0.029 0.000 0.745 14 L CB -1.361 40.689 42.059 -0.014 0.000 0.894 14 L HN 0.364 nan 8.230 nan 0.000 0.432 15 G N -1.215 107.684 108.800 0.165 0.000 2.491 15 G HA2 -0.278 3.683 3.960 0.000 0.000 0.218 15 G HA3 -0.278 3.683 3.960 0.000 0.000 0.218 15 G C 1.611 176.602 174.900 0.152 0.000 1.180 15 G CA 1.264 46.542 45.100 0.297 0.000 0.774 15 G HN 0.306 nan 8.290 nan 0.000 0.562 16 V N 0.987 121.069 119.914 0.280 0.000 2.282 16 V HA -0.217 3.903 4.120 0.000 0.000 0.249 16 V C 2.963 178.995 176.094 -0.104 0.000 1.057 16 V CA 1.876 64.213 62.300 0.062 0.000 1.032 16 V CB -0.504 31.408 31.823 0.148 0.000 0.645 16 V HN 0.377 nan 8.190 nan 0.000 0.447 17 L N -1.138 120.047 121.223 -0.064 0.000 2.046 17 L HA -0.201 4.139 4.340 0.000 0.000 0.208 17 L C 2.450 179.197 176.870 -0.205 0.000 1.077 17 L CA 1.344 56.124 54.840 -0.101 0.000 0.747 17 L CB -0.550 41.471 42.059 -0.063 0.000 0.896 17 L HN 0.348 nan 8.230 nan 0.000 0.432 18 L N -0.544 120.498 121.223 -0.302 0.000 2.012 18 L HA -0.243 4.097 4.340 0.000 0.000 0.210 18 L C 2.713 179.049 176.870 -0.890 0.000 1.073 18 L CA 1.762 56.257 54.840 -0.575 0.000 0.748 18 L CB -0.542 41.189 42.059 -0.547 0.000 0.891 18 L HN 0.238 nan 8.230 nan 0.000 0.431 19 Q N -0.377 119.019 119.800 -0.674 0.000 2.124 19 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 19 Q C 2.319 178.128 176.000 -0.318 0.000 0.977 19 Q CA 1.647 57.131 55.803 -0.531 0.000 0.850 19 Q CB -0.631 27.721 28.738 -0.642 0.000 0.901 19 Q HN 0.686 nan 8.270 nan 0.000 0.429 20 A N 0.209 122.879 122.820 -0.251 0.000 1.940 20 A HA -0.227 4.093 4.320 0.000 0.000 0.219 20 A C 1.991 179.511 177.584 -0.108 0.000 1.176 20 A CA 1.518 53.474 52.037 -0.135 0.000 0.631 20 A CB -0.854 18.095 19.000 -0.086 0.000 0.814 20 A HN 0.442 nan 8.150 nan 0.000 0.446 21 Y N -0.392 119.731 120.300 -0.294 0.000 2.089 21 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 21 Y C 2.047 177.828 175.900 -0.198 0.000 1.139 21 Y CA 1.781 59.730 58.100 -0.251 0.000 1.123 21 Y CB -0.683 37.578 38.460 -0.331 0.000 0.980 21 Y HN 0.322 nan 8.280 nan 0.000 0.493 22 F N 0.309 120.013 119.950 -0.410 0.000 2.087 22 F HA -0.369 4.158 4.527 0.000 0.000 0.299 22 F C 2.815 178.369 175.800 -0.410 0.000 1.100 22 F CA 1.302 58.855 58.000 -0.744 0.000 1.226 22 F CB -0.764 37.845 39.000 -0.653 0.000 0.983 22 F HN 0.258 nan 8.300 nan 0.000 0.479 23 S N 0.477 116.143 115.700 -0.057 0.000 2.402 23 S HA -0.118 4.352 4.470 0.000 0.000 0.229 23 S C 1.807 176.378 174.600 -0.048 0.000 1.021 23 S CA 0.679 58.860 58.200 -0.031 0.000 0.974 23 S CB -0.871 62.315 63.200 -0.025 0.000 0.800 23 S HN 0.385 nan 8.310 nan 0.000 0.484 24 L N 0.694 121.851 121.223 -0.109 0.000 2.083 24 L HA -0.098 4.242 4.340 0.000 0.000 0.209 24 L C 3.081 179.880 176.870 -0.119 0.000 1.083 24 L CA 1.174 55.951 54.840 -0.104 0.000 0.752 24 L CB -0.585 41.403 42.059 -0.118 0.000 0.899 24 L HN 0.357 nan 8.230 nan 0.000 0.433 25 Q N -0.416 119.263 119.800 -0.202 0.000 2.084 25 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 25 Q C 2.399 178.414 176.000 0.025 0.000 0.978 25 Q CA 1.224 56.964 55.803 -0.105 0.000 0.844 25 Q CB -0.581 28.139 28.738 -0.031 0.000 0.898 25 Q HN 0.363 nan 8.270 nan 0.000 0.426 26 V N 1.369 121.316 119.914 0.055 0.000 2.295 26 V HA -0.237 3.883 4.120 0.000 0.000 0.246 26 V C 2.374 178.541 176.094 0.122 0.000 1.049 26 V CA 1.330 63.680 62.300 0.082 0.000 1.024 26 V CB -0.534 31.344 31.823 0.093 0.000 0.648 26 V HN 0.299 nan 8.190 nan 0.000 0.447 27 I N -0.267 120.349 120.570 0.076 0.000 2.194 27 I HA -0.297 3.873 4.170 0.000 0.000 0.246 27 I C 2.680 178.824 176.117 0.045 0.000 1.093 27 I CA 1.963 63.304 61.300 0.068 0.000 1.355 27 I CB -0.384 37.634 38.000 0.030 0.000 1.046 27 I HN 0.341 nan 8.210 nan 0.000 0.413 28 S N 0.284 115.990 115.700 0.009 0.000 2.345 28 S HA -0.093 4.377 4.470 0.000 0.000 0.219 28 S C 2.172 176.730 174.600 -0.069 0.000 1.031 28 S CA 1.272 59.451 58.200 -0.035 0.000 0.984 28 S CB -0.150 63.018 63.200 -0.053 0.000 0.874 28 S HN 0.495 nan 8.310 nan 0.000 0.451 29 A N 1.416 124.219 122.820 -0.030 0.000 2.076 29 A HA -0.061 4.259 4.320 0.000 0.000 0.220 29 A C 2.165 179.855 177.584 0.177 0.000 1.160 29 A CA 1.073 53.081 52.037 -0.047 0.000 0.653 29 A CB -0.452 18.630 19.000 0.138 0.000 0.801 29 A HN 0.512 nan 8.150 nan 0.000 0.455 30 R N -1.208 119.437 120.500 0.242 0.000 2.073 30 R HA -0.107 4.233 4.340 0.000 0.000 0.229 30 R C 2.818 179.119 176.300 0.001 0.000 1.120 30 R CA 1.431 57.644 56.100 0.188 0.000 0.967 30 R CB -0.272 30.147 30.300 0.199 0.000 0.862 30 R HN 0.574 nan 8.270 nan 0.000 0.436 31 R N 0.831 121.313 120.500 -0.030 0.000 2.066 31 R HA 0.040 4.380 4.340 0.000 0.000 0.232 31 R C 2.244 178.472 176.300 -0.120 0.000 1.131 31 R CA 1.536 57.597 56.100 -0.064 0.000 0.955 31 R CB -1.434 28.832 30.300 -0.057 0.000 0.851 31 R HN 0.383 nan 8.270 nan 0.000 0.432 32 A N 0.050 122.724 122.820 -0.242 0.000 1.908 32 A HA 0.044 4.364 4.320 0.000 0.000 0.218 32 A C 1.881 179.243 177.584 -0.370 0.000 1.181 32 A CA 1.445 53.225 52.037 -0.428 0.000 0.627 32 A CB -0.396 18.130 19.000 -0.790 0.000 0.818 32 A HN 0.632 nan 8.150 nan 0.000 0.445 33 F N -1.483 118.478 119.950 0.019 0.000 2.708 33 F HA 0.406 4.933 4.527 0.000 0.000 0.300 33 F C 1.446 177.186 175.800 -0.100 0.000 1.118 33 F CA 0.202 58.190 58.000 -0.021 0.000 1.307 33 F CB 0.130 39.145 39.000 0.026 0.000 0.986 33 F HN 0.281 nan 8.300 nan 0.000 0.522 34 R N 0.623 121.132 120.500 0.015 0.000 3.092 34 R HA -0.137 4.203 4.340 0.000 0.000 0.245 34 R C -0.906 175.321 176.300 -0.123 0.000 0.881 34 R CA 0.880 56.952 56.100 -0.046 0.000 0.614 34 R CB -3.382 26.904 30.300 -0.024 0.000 1.128 34 R HN 0.170 nan 8.270 nan 0.000 0.483 35 V N 2.522 122.300 119.914 -0.226 0.000 2.313 35 V HA 0.401 4.521 4.120 0.000 0.000 0.278 35 V C 0.712 176.659 176.094 -0.245 0.000 1.017 35 V CA -0.511 61.558 62.300 -0.384 0.000 0.823 35 V CB 1.923 33.152 31.823 -0.991 0.000 1.010 35 V HN 0.757 nan 8.190 nan 0.000 0.443 36 S N 8.352 123.954 115.700 -0.163 0.000 2.549 36 S HA 0.115 4.585 4.470 0.000 0.000 0.286 36 S C -0.891 173.663 174.600 -0.077 0.000 1.314 36 S CA -0.650 57.493 58.200 -0.094 0.000 1.062 36 S CB 1.040 64.197 63.200 -0.072 0.000 0.865 36 S HN 0.668 nan 8.310 nan 0.000 0.498 37 P HA -0.172 nan 4.420 nan 0.000 0.217 37 P C -1.509 175.794 177.300 0.006 0.000 1.158 37 P CA 1.769 64.871 63.100 0.005 0.000 0.887 37 P CB -1.361 30.347 31.700 0.013 0.000 0.792 38 P HA 0.015 nan 4.420 nan 0.000 0.229 38 P C 0.587 177.876 177.300 -0.018 0.000 1.160 38 P CA 0.565 63.663 63.100 -0.003 0.000 0.777 38 P CB -0.188 31.508 31.700 -0.007 0.000 0.814 39 L N -0.630 120.562 121.223 -0.051 0.000 2.331 39 L HA 0.151 4.491 4.340 0.000 0.000 0.278 39 L C 1.504 178.307 176.870 -0.110 0.000 1.106 39 L CA 0.096 54.884 54.840 -0.087 0.000 0.824 39 L CB 0.754 42.735 42.059 -0.130 0.000 1.142 39 L HN -0.196 nan 8.230 nan 0.000 0.443 40 T N 0.089 114.567 114.554 -0.126 0.000 3.065 40 T HA -0.006 4.344 4.350 0.000 0.000 0.252 40 T C 0.558 175.125 174.700 -0.221 0.000 1.099 40 T CA 0.545 62.484 62.100 -0.269 0.000 1.063 40 T CB 0.058 68.804 68.868 -0.203 0.000 0.948 40 T HN 0.628 nan 8.240 nan 0.000 0.506 41 T N -0.176 114.306 114.554 -0.120 0.000 2.907 41 T HA 0.697 5.047 4.350 0.000 0.000 0.292 41 T C -0.237 174.398 174.700 -0.108 0.000 1.043 41 T CA 0.020 62.087 62.100 -0.055 0.000 1.003 41 T CB 1.629 70.470 68.868 -0.045 0.000 1.084 41 T HN 0.303 nan 8.240 nan 0.000 0.483 42 G N 2.914 111.690 108.800 -0.040 0.000 2.435 42 G HA2 0.505 4.465 3.960 0.000 0.000 0.228 42 G HA3 0.505 4.465 3.960 0.000 0.000 0.228 42 G C -3.040 171.834 174.900 -0.045 0.000 1.198 42 G CA -0.698 44.342 45.100 -0.100 0.000 0.948 42 G HN 0.673 nan 8.290 nan 0.000 0.487 43 P HA 0.210 nan 4.420 nan 0.000 0.264 43 P C -2.106 175.116 177.300 -0.132 0.000 1.183 43 P CA -0.683 62.330 63.100 -0.145 0.000 0.763 43 P CB 0.835 32.367 31.700 -0.280 0.000 0.807 44 P HA -0.202 nan 4.420 nan 0.000 0.217 44 P C 1.189 178.367 177.300 -0.203 0.000 1.148 44 P CA 1.602 64.622 63.100 -0.134 0.000 0.828 44 P CB 0.008 31.636 31.700 -0.120 0.000 0.783 45 E N -1.632 118.368 120.200 -0.333 0.000 2.110 45 E HA -0.173 4.177 4.350 0.000 0.000 0.193 45 E C 1.726 178.183 176.600 -0.239 0.000 0.988 45 E CA 0.944 57.103 56.400 -0.403 0.000 0.804 45 E CB -0.975 28.287 29.700 -0.729 0.000 0.745 45 E HN 0.291 nan 8.360 nan 0.000 0.458 46 F N 1.854 121.593 119.950 -0.352 0.000 2.098 46 F HA -0.105 4.422 4.527 0.000 0.000 0.294 46 F C 1.936 177.731 175.800 -0.008 0.000 1.107 46 F CA 1.398 59.441 58.000 0.071 0.000 1.234 46 F CB -0.014 39.083 39.000 0.161 0.000 1.002 46 F HN -0.104 nan 8.300 nan 0.000 0.472 47 E N 0.259 120.476 120.200 0.029 0.000 2.130 47 E HA -0.270 4.080 4.350 0.000 0.000 0.196 47 E C 2.301 178.761 176.600 -0.232 0.000 0.998 47 E CA 1.568 57.935 56.400 -0.054 0.000 0.806 47 E CB -0.281 29.431 29.700 0.021 0.000 0.738 47 E HN 0.520 nan 8.360 nan 0.000 0.459 48 R N 0.299 120.576 120.500 -0.372 0.000 2.073 48 R HA -0.055 4.285 4.340 0.000 0.000 0.229 48 R C 2.543 178.356 176.300 -0.811 0.000 1.120 48 R CA 0.745 56.398 56.100 -0.745 0.000 0.967 48 R CB -0.272 29.599 30.300 -0.717 0.000 0.862 48 R HN 0.009 nan 8.270 nan 0.000 0.436 49 V N 0.637 120.219 119.914 -0.553 0.000 2.255 49 V HA -0.316 3.804 4.120 0.000 0.000 0.247 49 V C 1.999 177.881 176.094 -0.353 0.000 1.051 49 V CA 1.996 63.992 62.300 -0.507 0.000 1.018 49 V CB -0.616 31.028 31.823 -0.299 0.000 0.641 49 V HN 0.320 nan 8.190 nan 0.000 0.445 50 Y N 1.218 121.184 120.300 -0.557 0.000 2.053 50 Y HA -0.283 4.267 4.550 0.000 0.000 0.277 50 Y C 2.739 178.533 175.900 -0.177 0.000 1.159 50 Y CA 1.980 59.825 58.100 -0.425 0.000 1.125 50 Y CB -0.261 37.809 38.460 -0.650 0.000 0.969 50 Y HN 0.025 nan 8.280 nan 0.000 0.492 51 R N 0.758 121.170 120.500 -0.145 0.000 2.120 51 R HA -0.127 4.213 4.340 0.000 0.000 0.234 51 R C 2.430 178.799 176.300 0.116 0.000 1.123 51 R CA 1.058 57.139 56.100 -0.031 0.000 0.975 51 R CB -1.527 28.868 30.300 0.158 0.000 0.866 51 R HN 0.578 nan 8.270 nan 0.000 0.446 52 A N 1.256 124.103 122.820 0.045 0.000 1.841 52 A HA -0.232 4.088 4.320 0.000 0.000 0.216 52 A C 2.153 179.868 177.584 0.219 0.000 1.199 52 A CA 1.641 53.842 52.037 0.274 0.000 0.621 52 A CB -0.666 18.255 19.000 -0.132 0.000 0.835 52 A HN 0.298 nan 8.150 nan 0.000 0.445 53 Q N 0.203 120.093 119.800 0.150 0.000 2.096 53 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 53 Q C 2.095 178.075 176.000 -0.032 0.000 0.993 53 Q CA 2.646 58.468 55.803 0.032 0.000 0.862 53 Q CB -0.586 28.169 28.738 0.029 0.000 0.915 53 Q HN 0.397 nan 8.270 nan 0.000 0.416 54 V N 1.976 121.796 119.914 -0.158 0.000 2.407 54 V HA -0.240 3.880 4.120 0.000 0.000 0.248 54 V C 2.452 178.559 176.094 0.021 0.000 1.055 54 V CA 1.999 64.212 62.300 -0.145 0.000 1.049 54 V CB -0.893 30.744 31.823 -0.310 0.000 0.662 54 V HN 0.492 nan 8.190 nan 0.000 0.455 55 N N -0.547 118.217 118.700 0.107 0.000 2.106 55 N HA -0.180 4.560 4.740 0.000 0.000 0.188 55 N C 1.935 177.581 175.510 0.226 0.000 1.029 55 N CA 1.856 55.022 53.050 0.193 0.000 0.848 55 N CB -0.087 38.544 38.487 0.240 0.000 1.007 55 N HN 0.480 nan 8.380 nan 0.000 0.423 56 C N 0.207 119.600 119.300 0.155 0.000 2.413 56 C HA -0.043 4.417 4.460 0.000 0.000 0.276 56 C C 3.069 178.209 174.990 0.249 0.000 1.248 56 C CA 0.697 59.820 59.018 0.175 0.000 1.742 56 C CB -1.121 26.682 27.740 0.105 0.000 2.017 56 C HN 0.471 nan 8.230 nan 0.000 0.481 57 S N 0.484 116.282 115.700 0.162 0.000 2.382 57 S HA -0.164 4.306 4.470 0.000 0.000 0.228 57 S C 1.826 176.527 174.600 0.167 0.000 1.027 57 S CA 1.682 59.964 58.200 0.137 0.000 0.991 57 S CB -0.429 62.805 63.200 0.056 0.000 0.823 57 S HN 0.867 nan 8.310 nan 0.000 0.469 58 E N -0.702 119.565 120.200 0.111 0.000 2.358 58 E HA -0.078 4.272 4.350 0.000 0.000 0.195 58 E C 1.076 177.622 176.600 -0.091 0.000 1.010 58 E CA 0.778 57.171 56.400 -0.011 0.000 0.856 58 E CB -0.290 29.346 29.700 -0.105 0.000 0.795 58 E HN 0.601 nan 8.360 nan 0.000 0.504 59 Y N -0.664 119.710 120.300 0.123 0.000 2.476 59 Y HA 0.068 4.618 4.550 0.000 0.000 0.283 59 Y C 1.779 177.813 175.900 0.223 0.000 1.109 59 Y CA 0.114 58.293 58.100 0.131 0.000 1.246 59 Y CB -0.017 38.526 38.460 0.138 0.000 1.068 59 Y HN 0.017 nan 8.280 nan 0.000 0.552 60 F N 2.038 122.145 119.950 0.262 0.000 2.063 60 F HA -0.216 4.311 4.527 0.000 0.000 0.298 60 F C -0.823 175.115 175.800 0.230 0.000 1.109 60 F CA 1.563 59.729 58.000 0.276 0.000 1.212 60 F CB -1.593 37.537 39.000 0.216 0.000 0.973 60 F HN -0.006 nan 8.300 nan 0.000 0.480 61 P HA -0.192 nan 4.420 nan 0.000 0.215 61 P C 2.232 179.471 177.300 -0.101 0.000 1.153 61 P CA 1.685 64.759 63.100 -0.044 0.000 0.853 61 P CB -0.140 31.558 31.700 -0.003 0.000 0.788 62 L N -2.207 118.986 121.223 -0.050 0.000 2.046 62 L HA -0.187 4.153 4.340 0.000 0.000 0.208 62 L C 2.431 179.214 176.870 -0.145 0.000 1.077 62 L CA 1.628 56.412 54.840 -0.094 0.000 0.747 62 L CB -0.997 41.030 42.059 -0.054 0.000 0.896 62 L HN 0.001 nan 8.230 nan 0.000 0.432 63 F N 0.843 120.617 119.950 -0.294 0.000 2.069 63 F HA -0.241 4.286 4.527 0.000 0.000 0.298 63 F C 2.263 177.864 175.800 -0.332 0.000 1.113 63 F CA 1.536 59.264 58.000 -0.453 0.000 1.214 63 F CB -0.445 38.206 39.000 -0.581 0.000 0.978 63 F HN -0.140 nan 8.300 nan 0.000 0.474 64 L N 0.371 121.176 121.223 -0.697 0.000 1.970 64 L HA -0.261 4.079 4.340 0.000 0.000 0.212 64 L C 2.931 179.607 176.870 -0.323 0.000 1.071 64 L CA 1.521 55.972 54.840 -0.649 0.000 0.751 64 L CB -1.347 40.425 42.059 -0.477 0.000 0.889 64 L HN 0.361 nan 8.230 nan 0.000 0.432 65 A N -0.589 122.077 122.820 -0.256 0.000 1.873 65 A HA -0.269 4.051 4.320 0.000 0.000 0.218 65 A C 2.333 179.824 177.584 -0.155 0.000 1.193 65 A CA 2.727 54.661 52.037 -0.172 0.000 0.629 65 A CB -1.146 17.756 19.000 -0.163 0.000 0.826 65 A HN 0.429 nan 8.150 nan 0.000 0.447 66 T N -0.127 114.295 114.554 -0.221 0.000 2.708 66 T HA -0.141 4.209 4.350 0.000 0.000 0.266 66 T C 1.864 176.433 174.700 -0.218 0.000 1.037 66 T CA 1.479 63.455 62.100 -0.207 0.000 1.146 66 T CB -0.479 68.257 68.868 -0.220 0.000 0.865 66 T HN 0.363 nan 8.240 nan 0.000 0.435 67 L N -0.355 120.645 121.223 -0.372 0.000 1.997 67 L HA -0.159 4.182 4.340 0.000 0.000 0.216 67 L C 2.068 178.758 176.870 -0.301 0.000 1.074 67 L CA 1.924 56.510 54.840 -0.423 0.000 0.763 67 L CB -0.553 41.041 42.059 -0.775 0.000 0.890 67 L HN 0.382 nan 8.230 nan 0.000 0.434 68 W N -1.443 119.703 121.300 -0.257 0.000 2.407 68 W HA -0.060 4.600 4.660 0.000 0.000 0.305 68 W C 2.536 179.021 176.519 -0.057 0.000 1.196 68 W CA 1.429 58.690 57.345 -0.139 0.000 1.311 68 W CB -0.871 28.501 29.460 -0.147 0.000 1.135 68 W HN -0.110 nan 8.180 nan 0.000 0.514 69 V N 0.767 120.749 119.914 0.113 0.000 2.287 69 V HA -0.348 3.772 4.120 0.000 0.000 0.248 69 V C 2.331 178.477 176.094 0.087 0.000 1.053 69 V CA 2.186 64.498 62.300 0.021 0.000 1.027 69 V CB -1.580 30.154 31.823 -0.148 0.000 0.646 69 V HN 0.224 nan 8.190 nan 0.000 0.447 70 A N 0.384 123.217 122.820 0.023 0.000 1.858 70 A HA -0.114 4.206 4.320 0.000 0.000 0.216 70 A C 2.453 180.125 177.584 0.146 0.000 1.190 70 A CA 2.024 54.098 52.037 0.060 0.000 0.617 70 A CB -1.369 17.599 19.000 -0.054 0.000 0.827 70 A HN 0.538 nan 8.150 nan 0.000 0.443 71 G N -0.307 108.512 108.800 0.032 0.000 2.442 71 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 71 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 71 G C 1.484 176.418 174.900 0.056 0.000 1.141 71 G CA 1.238 46.330 45.100 -0.014 0.000 0.763 71 G HN 0.494 nan 8.290 nan 0.000 0.554 72 I N -1.226 119.442 120.570 0.163 0.000 2.703 72 I HA 0.148 4.318 4.170 0.000 0.000 0.259 72 I C 1.536 177.748 176.117 0.159 0.000 1.151 72 I CA 0.423 61.834 61.300 0.184 0.000 1.470 72 I CB 0.116 38.306 38.000 0.316 0.000 1.112 72 I HN 0.042 nan 8.210 nan 0.000 0.437 73 F N -1.230 118.778 119.950 0.097 0.000 2.695 73 F HA 0.139 4.666 4.527 0.000 0.000 0.303 73 F C 1.482 177.401 175.800 0.199 0.000 1.091 73 F CA 0.197 58.273 58.000 0.127 0.000 1.300 73 F CB 0.145 39.208 39.000 0.105 0.000 1.071 73 F HN -0.055 nan 8.300 nan 0.000 0.578 74 F N -1.471 118.591 119.950 0.185 0.000 2.334 74 F HA 0.331 4.858 4.527 0.000 0.000 0.269 74 F C -0.385 175.518 175.800 0.172 0.000 0.879 74 F CA 0.034 58.126 58.000 0.154 0.000 1.102 74 F CB 0.745 39.827 39.000 0.137 0.000 1.032 74 F HN -0.155 nan 8.300 nan 0.000 0.782 75 H N 0.290 119.547 119.070 0.311 0.000 3.179 75 H HA 0.145 4.701 4.556 0.000 0.000 0.301 75 H C 0.262 175.662 175.328 0.119 0.000 1.382 75 H CA -0.120 56.019 56.048 0.153 0.000 1.605 75 H CB 0.694 30.567 29.762 0.185 0.000 2.343 75 H HN 0.219 nan 8.280 nan 0.000 0.372 76 E N 2.978 123.099 120.200 -0.132 0.000 2.038 76 E HA -0.142 4.208 4.350 0.000 0.000 0.195 76 E C 1.931 178.556 176.600 0.041 0.000 1.000 76 E CA 1.670 58.016 56.400 -0.090 0.000 0.803 76 E CB -0.202 29.396 29.700 -0.170 0.000 0.750 76 E HN 0.839 nan 8.360 nan 0.000 0.448 77 G N 0.618 109.499 108.800 0.135 0.000 2.440 77 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 77 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 77 G C 1.627 176.686 174.900 0.264 0.000 1.154 77 G CA 1.175 46.422 45.100 0.244 0.000 0.767 77 G HN 0.432 nan 8.290 nan 0.000 0.552 78 A N 1.221 124.303 122.820 0.437 0.000 1.858 78 A HA 0.280 4.600 4.320 0.000 0.000 0.216 78 A C 2.863 180.509 177.584 0.103 0.000 1.190 78 A CA 2.362 54.491 52.037 0.154 0.000 0.617 78 A CB -0.959 18.129 19.000 0.146 0.000 0.827 78 A HN 0.827 nan 8.150 nan 0.000 0.443 79 A N -0.030 122.860 122.820 0.117 0.000 1.883 79 A HA 0.088 4.408 4.320 0.000 0.000 0.217 79 A C 2.549 180.122 177.584 -0.018 0.000 1.186 79 A CA 2.480 54.521 52.037 0.007 0.000 0.624 79 A CB -1.213 17.766 19.000 -0.035 0.000 0.822 79 A HN 1.174 nan 8.150 nan 0.000 0.444 80 A N -0.450 122.356 122.820 -0.022 0.000 1.908 80 A HA -0.110 4.210 4.320 0.000 0.000 0.218 80 A C 2.214 179.809 177.584 0.018 0.000 1.181 80 A CA 1.661 53.679 52.037 -0.032 0.000 0.627 80 A CB -0.634 18.340 19.000 -0.043 0.000 0.818 80 A HN 0.496 nan 8.150 nan 0.000 0.445 81 L N -1.378 119.869 121.223 0.039 0.000 2.017 81 L HA -0.231 4.109 4.340 0.000 0.000 0.208 81 L C 2.807 179.715 176.870 0.062 0.000 1.073 81 L CA 1.342 56.212 54.840 0.050 0.000 0.745 81 L CB -0.661 41.430 42.059 0.053 0.000 0.894 81 L HN 0.559 nan 8.230 nan 0.000 0.432 82 C N 0.154 119.489 119.300 0.059 0.000 2.413 82 C HA -0.156 4.304 4.460 0.000 0.000 0.276 82 C C 2.925 177.999 174.990 0.139 0.000 1.236 82 C CA 1.082 60.148 59.018 0.079 0.000 1.735 82 C CB -1.346 26.418 27.740 0.040 0.000 2.031 82 C HN 0.723 nan 8.230 nan 0.000 0.474 83 G N -0.031 108.861 108.800 0.153 0.000 2.476 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 83 G C 1.574 176.590 174.900 0.193 0.000 1.164 83 G CA 1.004 46.303 45.100 0.332 0.000 0.768 83 G HN 0.562 nan 8.290 nan 0.000 0.560 84 L N -0.011 121.245 121.223 0.056 0.000 2.042 84 L HA -0.127 4.213 4.340 0.000 0.000 0.210 84 L C 3.054 179.873 176.870 -0.085 0.000 1.076 84 L CA 0.675 55.449 54.840 -0.111 0.000 0.749 84 L CB -0.464 41.545 42.059 -0.083 0.000 0.893 84 L HN 0.129 nan 8.230 nan 0.000 0.432 85 V N -0.938 119.018 119.914 0.070 0.000 2.295 85 V HA -0.355 3.765 4.120 0.000 0.000 0.246 85 V C 2.186 178.350 176.094 0.115 0.000 1.049 85 V CA 2.045 64.422 62.300 0.128 0.000 1.024 85 V CB -0.623 31.279 31.823 0.131 0.000 0.648 85 V HN 0.429 nan 8.190 nan 0.000 0.447 86 Y N 0.366 120.667 120.300 0.001 0.000 2.097 86 Y HA -0.264 4.287 4.550 0.000 0.000 0.282 86 Y C 2.309 178.139 175.900 -0.116 0.000 1.152 86 Y CA 1.845 59.918 58.100 -0.044 0.000 1.136 86 Y CB -0.330 38.108 38.460 -0.037 0.000 0.975 86 Y HN 0.106 nan 8.280 nan 0.000 0.498 87 L N -0.938 120.214 121.223 -0.119 0.000 2.013 87 L HA -0.302 4.038 4.340 0.000 0.000 0.212 87 L C 2.476 179.248 176.870 -0.164 0.000 1.073 87 L CA 2.001 56.683 54.840 -0.263 0.000 0.753 87 L CB -0.949 40.900 42.059 -0.349 0.000 0.890 87 L HN 0.318 nan 8.230 nan 0.000 0.432 88 F N -0.399 119.515 119.950 -0.061 0.000 2.146 88 F HA -0.166 4.361 4.527 0.000 0.000 0.298 88 F C 2.675 178.450 175.800 -0.041 0.000 1.096 88 F CA 0.453 58.431 58.000 -0.036 0.000 1.275 88 F CB -0.297 38.695 39.000 -0.012 0.000 1.008 88 F HN 0.058 nan 8.300 nan 0.000 0.480 89 A N 0.217 123.092 122.820 0.091 0.000 1.940 89 A HA -0.191 4.129 4.320 0.000 0.000 0.219 89 A C 2.239 179.797 177.584 -0.043 0.000 1.176 89 A CA 1.324 53.363 52.037 0.002 0.000 0.631 89 A CB -0.493 18.469 19.000 -0.064 0.000 0.814 89 A HN 0.167 nan 8.150 nan 0.000 0.446 90 R N -1.163 119.232 120.500 -0.174 0.000 2.090 90 R HA -0.050 4.290 4.340 0.000 0.000 0.228 90 R C 2.063 178.524 176.300 0.270 0.000 1.110 90 R CA 1.244 57.295 56.100 -0.081 0.000 0.973 90 R CB -0.989 29.148 30.300 -0.271 0.000 0.869 90 R HN 0.542 nan 8.270 nan 0.000 0.440 91 L N 1.400 122.820 121.223 0.330 0.000 2.046 91 L HA -0.152 4.188 4.340 0.000 0.000 0.208 91 L C 2.325 179.402 176.870 0.346 0.000 1.077 91 L CA 1.736 56.853 54.840 0.462 0.000 0.747 91 L CB -0.363 41.889 42.059 0.321 0.000 0.896 91 L HN -0.014 nan 8.230 nan 0.000 0.432 92 R N -1.796 118.834 120.500 0.218 0.000 2.083 92 R HA -0.252 4.089 4.340 0.000 0.000 0.237 92 R C 2.313 178.690 176.300 0.128 0.000 1.137 92 R CA 2.066 58.251 56.100 0.141 0.000 0.951 92 R CB -0.852 29.504 30.300 0.093 0.000 0.851 92 R HN 0.511 nan 8.270 nan 0.000 0.434 93 Y N 0.539 120.845 120.300 0.011 0.000 2.114 93 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 93 Y C 2.055 177.951 175.900 -0.006 0.000 1.165 93 Y CA 1.850 59.920 58.100 -0.051 0.000 1.148 93 Y CB -0.573 37.809 38.460 -0.130 0.000 0.972 93 Y HN 0.042 nan 8.280 nan 0.000 0.504 94 F N 1.184 121.085 119.950 -0.081 0.000 2.126 94 F HA -0.253 4.274 4.527 0.000 0.000 0.299 94 F C 2.295 177.997 175.800 -0.163 0.000 1.096 94 F CA 2.342 60.190 58.000 -0.254 0.000 1.255 94 F CB -0.537 38.175 39.000 -0.479 0.000 0.997 94 F HN 0.180 nan 8.300 nan 0.000 0.479 95 Q N -0.457 119.346 119.800 0.005 0.000 2.137 95 Q HA -0.008 4.332 4.340 0.000 0.000 0.198 95 Q C 2.537 178.455 176.000 -0.136 0.000 0.960 95 Q CA 1.038 56.809 55.803 -0.053 0.000 0.847 95 Q CB -0.635 28.175 28.738 0.120 0.000 0.915 95 Q HN 0.570 nan 8.270 nan 0.000 0.448 96 G N 0.208 108.934 108.800 -0.123 0.000 2.433 96 G HA2 -0.303 3.657 3.960 0.000 0.000 0.216 96 G HA3 -0.303 3.657 3.960 0.000 0.000 0.216 96 G C 1.150 175.960 174.900 -0.150 0.000 1.186 96 G CA 0.664 45.690 45.100 -0.122 0.000 0.779 96 G HN 0.296 nan 8.290 nan 0.000 0.543 97 Y N 2.259 122.274 120.300 -0.475 0.000 2.165 97 Y HA -0.074 4.476 4.550 0.000 0.000 0.286 97 Y C 2.955 178.612 175.900 -0.405 0.000 1.155 97 Y CA 0.726 58.523 58.100 -0.504 0.000 1.164 97 Y CB -0.830 37.162 38.460 -0.781 0.000 0.978 97 Y HN 0.264 nan 8.280 nan 0.000 0.513 98 A N 0.121 122.682 122.820 -0.431 0.000 1.940 98 A HA -0.224 4.096 4.320 0.000 0.000 0.219 98 A C 2.512 179.947 177.584 -0.249 0.000 1.176 98 A CA 2.809 54.580 52.037 -0.442 0.000 0.631 98 A CB -1.100 17.609 19.000 -0.486 0.000 0.814 98 A HN 0.462 nan 8.150 nan 0.000 0.446 99 R N -0.049 120.349 120.500 -0.169 0.000 2.051 99 R HA 0.256 4.596 4.340 0.000 0.000 0.225 99 R C 1.453 177.698 176.300 -0.092 0.000 1.155 99 R CA 1.751 57.790 56.100 -0.101 0.000 0.945 99 R CB -1.327 28.934 30.300 -0.065 0.000 0.840 99 R HN 1.252 nan 8.270 nan 0.000 0.432 100 S N -3.606 112.053 115.700 -0.069 0.000 2.564 100 S HA 0.616 5.086 4.470 0.000 0.000 0.274 100 S C 0.787 175.408 174.600 0.035 0.000 1.124 100 S CA -0.138 58.042 58.200 -0.035 0.000 0.869 100 S CB 1.877 65.062 63.200 -0.025 0.000 1.105 100 S HN 0.952 nan 8.310 nan 0.000 0.472 101 A N 0.659 123.528 122.820 0.082 0.000 2.225 101 A HA -0.043 4.278 4.320 0.000 0.000 0.215 101 A C 1.938 179.543 177.584 0.034 0.000 1.164 101 A CA 1.905 54.053 52.037 0.186 0.000 0.710 101 A CB -0.784 18.322 19.000 0.176 0.000 0.780 101 A HN 0.900 nan 8.150 nan 0.000 0.473 102 Q N -0.336 119.470 119.800 0.010 0.000 2.226 102 Q HA 0.167 4.507 4.340 0.000 0.000 0.199 102 Q C 1.512 177.495 176.000 -0.028 0.000 0.945 102 Q CA 1.042 56.840 55.803 -0.008 0.000 0.861 102 Q CB -0.539 28.202 28.738 0.004 0.000 0.953 102 Q HN 0.501 nan 8.270 nan 0.000 0.490 103 L N 1.266 122.470 121.223 -0.032 0.000 2.549 103 L HA -0.064 4.276 4.340 0.000 0.000 0.229 103 L C 2.112 178.928 176.870 -0.091 0.000 1.158 103 L CA 1.065 55.879 54.840 -0.044 0.000 0.842 103 L CB -0.231 41.803 42.059 -0.042 0.000 0.952 103 L HN 0.314 nan 8.230 nan 0.000 0.452 104 R N -0.631 119.771 120.500 -0.163 0.000 2.161 104 R HA -0.043 4.297 4.340 0.000 0.000 0.213 104 R C 1.960 178.164 176.300 -0.160 0.000 1.055 104 R CA 0.671 56.582 56.100 -0.314 0.000 0.996 104 R CB -0.547 29.335 30.300 -0.696 0.000 0.901 104 R HN 0.215 nan 8.270 nan 0.000 0.456 105 L N 1.100 122.236 121.223 -0.145 0.000 1.994 105 L HA -0.148 4.192 4.340 0.000 0.000 0.208 105 L C 2.843 179.596 176.870 -0.195 0.000 1.071 105 L CA 1.528 56.239 54.840 -0.215 0.000 0.745 105 L CB -0.749 41.307 42.059 -0.005 0.000 0.892 105 L HN 0.420 nan 8.230 nan 0.000 0.431 106 A N 0.630 123.486 122.820 0.059 0.000 1.849 106 A HA -0.183 4.137 4.320 0.000 0.000 0.217 106 A C -0.016 177.625 177.584 0.096 0.000 1.202 106 A CA 2.197 54.331 52.037 0.163 0.000 0.629 106 A CB -2.071 16.994 19.000 0.107 0.000 0.834 106 A HN 0.297 nan 8.150 nan 0.000 0.447 107 P HA -0.113 nan 4.420 nan 0.000 0.219 107 P C 1.609 178.904 177.300 -0.008 0.000 1.146 107 P CA 0.847 63.976 63.100 0.048 0.000 0.808 107 P CB -0.098 31.650 31.700 0.079 0.000 0.779 108 L N -1.515 119.662 121.223 -0.077 0.000 2.012 108 L HA -0.200 4.140 4.340 0.000 0.000 0.210 108 L C 2.279 178.989 176.870 -0.266 0.000 1.073 108 L CA 1.880 56.548 54.840 -0.286 0.000 0.748 108 L CB -1.077 40.728 42.059 -0.423 0.000 0.891 108 L HN -0.049 nan 8.230 nan 0.000 0.431 109 Y N -0.717 119.584 120.300 0.002 0.000 2.200 109 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 109 Y C 2.550 178.474 175.900 0.040 0.000 1.137 109 Y CA 0.760 58.877 58.100 0.027 0.000 1.163 109 Y CB -0.790 37.688 38.460 0.030 0.000 0.988 109 Y HN 0.334 nan 8.280 nan 0.000 0.518 110 A N -0.043 122.874 122.820 0.163 0.000 1.873 110 A HA -0.260 4.060 4.320 0.000 0.000 0.218 110 A C 2.414 180.048 177.584 0.083 0.000 1.193 110 A CA 2.381 54.484 52.037 0.110 0.000 0.629 110 A CB -1.233 17.813 19.000 0.077 0.000 0.826 110 A HN 0.399 nan 8.150 nan 0.000 0.447 111 S N -0.430 115.264 115.700 -0.011 0.000 2.359 111 S HA -0.093 4.377 4.470 0.000 0.000 0.224 111 S C 2.323 176.991 174.600 0.113 0.000 1.035 111 S CA 1.369 59.529 58.200 -0.067 0.000 1.018 111 S CB -0.565 62.417 63.200 -0.364 0.000 0.876 111 S HN 0.845 nan 8.310 nan 0.000 0.448 112 A N 1.762 124.624 122.820 0.070 0.000 1.908 112 A HA -0.138 4.182 4.320 0.000 0.000 0.218 112 A C 2.308 180.097 177.584 0.342 0.000 1.181 112 A CA 2.278 54.414 52.037 0.165 0.000 0.627 112 A CB -1.179 17.968 19.000 0.246 0.000 0.818 112 A HN 0.535 nan 8.150 nan 0.000 0.445 113 R N -0.734 119.945 120.500 0.298 0.000 2.070 113 R HA 0.081 4.421 4.340 0.000 0.000 0.232 113 R C 2.657 179.101 176.300 0.240 0.000 1.138 113 R CA 2.449 58.715 56.100 0.276 0.000 0.936 113 R CB -1.777 28.628 30.300 0.176 0.000 0.839 113 R HN 1.040 nan 8.270 nan 0.000 0.429 114 A N 0.660 123.602 122.820 0.203 0.000 1.892 114 A HA -0.086 4.234 4.320 0.000 0.000 0.218 114 A C 2.487 180.171 177.584 0.166 0.000 1.188 114 A CA 1.835 53.988 52.037 0.193 0.000 0.631 114 A CB -0.603 18.544 19.000 0.245 0.000 0.822 114 A HN 0.571 nan 8.150 nan 0.000 0.447 115 L N -1.942 119.380 121.223 0.165 0.000 2.017 115 L HA -0.116 4.224 4.340 0.000 0.000 0.208 115 L C 2.318 179.150 176.870 -0.062 0.000 1.073 115 L CA 1.841 56.660 54.840 -0.035 0.000 0.745 115 L CB -0.436 41.549 42.059 -0.123 0.000 0.894 115 L HN 0.613 nan 8.230 nan 0.000 0.432 116 W N -1.236 120.080 121.300 0.027 0.000 2.358 116 W HA -0.212 4.448 4.660 0.000 0.000 0.303 116 W C 2.354 178.857 176.519 -0.027 0.000 1.208 116 W CA 0.637 57.983 57.345 0.002 0.000 1.274 116 W CB -0.327 29.141 29.460 0.014 0.000 1.138 116 W HN 0.172 nan 8.180 nan 0.000 0.515 117 L N 0.286 121.633 121.223 0.207 0.000 1.989 117 L HA -0.225 4.115 4.340 0.000 0.000 0.211 117 L C 2.210 179.071 176.870 -0.015 0.000 1.071 117 L CA 1.877 56.761 54.840 0.074 0.000 0.749 117 L CB -1.305 40.789 42.059 0.058 0.000 0.890 117 L HN 0.017 nan 8.230 nan 0.000 0.431 118 L N -1.852 119.356 121.223 -0.024 0.000 2.043 118 L HA -0.270 4.071 4.340 0.000 0.000 0.212 118 L C 2.415 179.227 176.870 -0.097 0.000 1.075 118 L CA 1.209 55.996 54.840 -0.088 0.000 0.752 118 L CB -0.564 41.439 42.059 -0.095 0.000 0.891 118 L HN 0.132 nan 8.230 nan 0.000 0.432 119 V N -0.289 119.591 119.914 -0.056 0.000 2.343 119 V HA -0.294 3.826 4.120 0.000 0.000 0.247 119 V C 2.689 178.779 176.094 -0.007 0.000 1.051 119 V CA 1.747 64.022 62.300 -0.040 0.000 1.036 119 V CB -0.797 31.015 31.823 -0.017 0.000 0.654 119 V HN 0.502 nan 8.190 nan 0.000 0.451 120 A N -0.245 122.590 122.820 0.025 0.000 1.877 120 A HA -0.160 4.160 4.320 0.000 0.000 0.216 120 A C 2.219 179.736 177.584 -0.111 0.000 1.186 120 A CA 1.781 53.813 52.037 -0.007 0.000 0.620 120 A CB -0.521 18.483 19.000 0.006 0.000 0.822 120 A HN 0.468 nan 8.150 nan 0.000 0.443 121 L N -0.820 120.256 121.223 -0.245 0.000 1.955 121 L HA -0.258 4.082 4.340 0.000 0.000 0.213 121 L C 3.162 179.901 176.870 -0.218 0.000 1.072 121 L CA 1.506 56.025 54.840 -0.535 0.000 0.755 121 L CB -0.887 40.745 42.059 -0.711 0.000 0.888 121 L HN 0.463 nan 8.230 nan 0.000 0.432 122 A N -0.136 122.615 122.820 -0.115 0.000 1.986 122 A HA -0.243 4.077 4.320 0.000 0.000 0.220 122 A C 2.469 180.043 177.584 -0.017 0.000 1.171 122 A CA 2.026 54.044 52.037 -0.031 0.000 0.640 122 A CB -0.671 18.278 19.000 -0.084 0.000 0.811 122 A HN 0.505 nan 8.150 nan 0.000 0.451 123 A N -0.343 122.461 122.820 -0.026 0.000 1.855 123 A HA 0.011 4.331 4.320 0.000 0.000 0.215 123 A C 2.180 179.794 177.584 0.050 0.000 1.191 123 A CA 1.419 53.450 52.037 -0.010 0.000 0.613 123 A CB -0.607 18.392 19.000 -0.000 0.000 0.829 123 A HN 0.466 nan 8.150 nan 0.000 0.442 124 L N -0.550 120.729 121.223 0.093 0.000 1.989 124 L HA -0.156 4.184 4.340 0.000 0.000 0.211 124 L C 2.906 179.941 176.870 0.274 0.000 1.071 124 L CA 1.315 56.269 54.840 0.189 0.000 0.749 124 L CB -1.060 41.158 42.059 0.265 0.000 0.890 124 L HN 0.488 nan 8.230 nan 0.000 0.431 125 G N 0.035 109.068 108.800 0.389 0.000 2.505 125 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 125 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 125 G C 1.626 176.763 174.900 0.395 0.000 1.145 125 G CA 0.951 46.307 45.100 0.428 0.000 0.761 125 G HN 0.251 nan 8.290 nan 0.000 0.571 126 L N -0.760 120.611 121.223 0.247 0.000 2.109 126 L HA 0.061 4.401 4.340 0.000 0.000 0.207 126 L C 2.688 179.687 176.870 0.215 0.000 1.086 126 L CA 0.223 55.163 54.840 0.166 0.000 0.760 126 L CB -0.321 41.639 42.059 -0.165 0.000 0.910 126 L HN 0.205 nan 8.230 nan 0.000 0.437 127 L N 0.296 121.609 121.223 0.151 0.000 2.046 127 L HA -0.142 4.198 4.340 0.000 0.000 0.208 127 L C 2.673 179.682 176.870 0.231 0.000 1.077 127 L CA 1.996 56.932 54.840 0.160 0.000 0.747 127 L CB -0.752 41.372 42.059 0.108 0.000 0.896 127 L HN 0.157 nan 8.230 nan 0.000 0.432 128 A N -1.636 121.323 122.820 0.231 0.000 1.978 128 A HA -0.331 3.989 4.320 0.000 0.000 0.220 128 A C 2.260 179.985 177.584 0.235 0.000 1.170 128 A CA 2.066 54.222 52.037 0.199 0.000 0.636 128 A CB -0.994 18.108 19.000 0.170 0.000 0.810 128 A HN 0.734 nan 8.150 nan 0.000 0.448 129 H N -2.668 116.567 119.070 0.274 0.000 2.372 129 H HA 0.027 4.583 4.556 0.000 0.000 0.301 129 H C 1.548 177.046 175.328 0.283 0.000 1.065 129 H CA 1.877 58.105 56.048 0.300 0.000 1.364 129 H CB -0.061 30.002 29.762 0.502 0.000 1.406 129 H HN 0.430 nan 8.280 nan 0.000 0.521 130 F N -0.837 119.266 119.950 0.255 0.000 2.262 130 F HA 0.013 4.540 4.527 0.000 0.000 0.292 130 F C 2.079 177.929 175.800 0.083 0.000 1.081 130 F CA 0.195 58.300 58.000 0.175 0.000 1.355 130 F CB -0.638 38.461 39.000 0.165 0.000 1.069 130 F HN 0.165 nan 8.300 nan 0.000 0.506 131 L N 1.657 123.043 121.223 0.271 0.000 2.012 131 L HA -0.120 4.220 4.340 0.000 0.000 0.210 131 L C -0.476 176.447 176.870 0.088 0.000 1.073 131 L CA 2.264 57.198 54.840 0.156 0.000 0.748 131 L CB -1.953 40.181 42.059 0.125 0.000 0.891 131 L HN -0.060 nan 8.230 nan 0.000 0.431 132 P HA -0.212 nan 4.420 nan 0.000 0.213 132 P C 1.511 178.810 177.300 -0.003 0.000 1.170 132 P CA 2.295 65.405 63.100 0.017 0.000 0.898 132 P CB -0.252 31.443 31.700 -0.008 0.000 0.787 133 A N 0.270 123.071 122.820 -0.031 0.000 1.948 133 A HA -0.164 4.156 4.320 0.000 0.000 0.220 133 A C 2.476 180.047 177.584 -0.020 0.000 1.177 133 A CA 2.609 54.613 52.037 -0.055 0.000 0.636 133 A CB -1.542 17.385 19.000 -0.122 0.000 0.815 133 A HN 0.284 nan 8.150 nan 0.000 0.449 134 A N -0.393 122.436 122.820 0.016 0.000 1.840 134 A HA 0.055 4.375 4.320 0.000 0.000 0.214 134 A C 2.135 179.736 177.584 0.028 0.000 1.198 134 A CA 1.348 53.407 52.037 0.037 0.000 0.608 134 A CB -0.668 18.381 19.000 0.081 0.000 0.839 134 A HN 0.444 nan 8.150 nan 0.000 0.443 135 L N -0.564 120.677 121.223 0.031 0.000 2.079 135 L HA -0.208 4.132 4.340 0.000 0.000 0.210 135 L C 2.821 179.698 176.870 0.011 0.000 1.081 135 L CA 1.538 56.391 54.840 0.023 0.000 0.752 135 L CB -0.508 41.566 42.059 0.025 0.000 0.896 135 L HN 0.417 nan 8.230 nan 0.000 0.433 136 R N 0.797 121.299 120.500 0.004 0.000 2.080 136 R HA -0.185 4.155 4.340 0.000 0.000 0.236 136 R C 2.160 178.458 176.300 -0.003 0.000 1.137 136 R CA 1.953 58.050 56.100 -0.004 0.000 0.943 136 R CB -0.409 29.882 30.300 -0.015 0.000 0.846 136 R HN 0.357 nan 8.270 nan 0.000 0.431 137 A N 0.396 123.214 122.820 -0.003 0.000 2.067 137 A HA 0.043 4.363 4.320 0.000 0.000 0.219 137 A C 2.308 179.894 177.584 0.004 0.000 1.158 137 A CA 1.411 53.446 52.037 -0.002 0.000 0.661 137 A CB -0.428 18.570 19.000 -0.003 0.000 0.801 137 A HN 0.520 nan 8.150 nan 0.000 0.452 138 A N -0.094 122.731 122.820 0.009 0.000 1.873 138 A HA 0.001 4.321 4.320 0.000 0.000 0.215 138 A C 2.113 179.702 177.584 0.008 0.000 1.186 138 A CA 1.400 53.443 52.037 0.011 0.000 0.616 138 A CB -0.605 18.405 19.000 0.016 0.000 0.823 138 A HN 0.431 nan 8.150 nan 0.000 0.442 139 L N -0.367 120.860 121.223 0.006 0.000 2.042 139 L HA -0.192 4.148 4.340 0.000 0.000 0.210 139 L C 2.495 179.367 176.870 0.002 0.000 1.076 139 L CA 1.157 55.999 54.840 0.004 0.000 0.749 139 L CB -0.438 41.622 42.059 0.003 0.000 0.893 139 L HN 0.383 nan 8.230 nan 0.000 0.432 140 L N -0.797 120.426 121.223 0.000 0.000 2.189 140 L HA -0.201 4.139 4.340 0.000 0.000 0.214 140 L C 2.538 179.408 176.870 0.000 0.000 1.097 140 L CA 1.156 55.995 54.840 -0.001 0.000 0.764 140 L CB -1.183 40.874 42.059 -0.003 0.000 0.900 140 L HN 0.393 nan 8.230 nan 0.000 0.436 141 G N -0.104 108.698 108.800 0.002 0.000 2.453 141 G HA2 -0.335 3.625 3.960 0.000 0.000 0.215 141 G HA3 -0.335 3.625 3.960 0.000 0.000 0.215 141 G C 1.898 176.800 174.900 0.003 0.000 1.201 141 G CA 1.109 46.211 45.100 0.003 0.000 0.784 141 G HN 0.397 nan 8.290 nan 0.000 0.545 142 R N 0.009 120.511 120.500 0.004 0.000 2.285 142 R HA 0.357 4.697 4.340 0.000 0.000 0.213 142 R C 2.358 178.660 176.300 0.002 0.000 1.068 142 R CA 1.382 57.483 56.100 0.003 0.000 1.004 142 R CB -0.927 29.376 30.300 0.004 0.000 0.873 142 R HN 0.487 nan 8.270 nan 0.000 0.467 143 L N -0.819 120.405 121.223 0.001 0.000 2.249 143 L HA 0.062 4.402 4.340 0.000 0.000 0.207 143 L C 3.161 180.031 176.870 0.000 0.000 1.090 143 L CA 1.240 56.080 54.840 0.000 0.000 0.802 143 L CB -0.149 41.910 42.059 -0.001 0.000 0.947 143 L HN 0.417 nan 8.230 nan 0.000 0.453 144 R N -0.787 119.713 120.500 0.000 0.000 2.152 144 R HA -0.129 4.211 4.340 0.000 0.000 0.232 144 R C 1.916 178.216 176.300 0.001 0.000 1.117 144 R CA 2.084 58.184 56.100 0.000 0.000 0.981 144 R CB -2.179 28.121 30.300 0.000 0.000 0.870 144 R HN 0.472 nan 8.270 nan 0.000 0.451 145 T N 1.213 115.768 114.554 0.001 0.000 2.737 145 T HA 0.028 4.378 4.350 0.000 0.000 0.265 145 T C 2.073 176.773 174.700 0.001 0.000 1.038 145 T CA 1.299 63.400 62.100 0.001 0.000 1.144 145 T CB -0.213 68.656 68.868 0.002 0.000 0.866 145 T HN 0.338 nan 8.240 nan 0.000 0.434 146 L N 0.630 121.853 121.223 0.001 0.000 2.131 146 L HA 0.043 4.383 4.340 0.000 0.000 0.210 146 L C 1.423 178.293 176.870 0.000 0.000 1.092 146 L CA 0.653 55.494 54.840 0.000 0.000 0.759 146 L CB -0.918 41.141 42.059 0.000 0.000 0.903 146 L HN 0.274 nan 8.230 nan 0.000 0.435 147 L N 0.000 121.223 121.223 -0.000 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 147 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502