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_E 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 0.000 176.614 176.600 0.024 0.000 0.988 2 K CA 0.000 56.308 56.287 0.035 0.000 0.838 2 K CB 0.000 32.514 32.500 0.024 0.000 1.064 3 D N 0.612 121.018 120.400 0.009 0.000 2.525 3 D HA 0.039 4.679 4.640 0.000 0.000 0.248 3 D C 0.065 176.352 176.300 -0.021 0.000 1.000 3 D CA 0.722 54.718 54.000 -0.007 0.000 0.923 3 D CB 0.670 41.461 40.800 -0.015 0.000 1.101 3 D HN 0.149 nan 8.370 nan 0.000 0.493 4 E N -0.405 119.779 120.200 -0.026 0.000 2.499 4 E HA 0.232 4.583 4.350 0.000 0.000 0.207 4 E C 0.133 176.704 176.600 -0.048 0.000 1.034 4 E CA 0.007 56.374 56.400 -0.054 0.000 1.098 4 E CB 1.401 31.057 29.700 -0.073 0.000 1.148 4 E HN 0.004 nan 8.360 nan 0.000 0.447 5 V N -0.652 119.251 119.914 -0.019 0.000 3.380 5 V HA 0.197 4.317 4.120 0.000 0.000 0.277 5 V C 1.592 177.666 176.094 -0.034 0.000 1.590 5 V CA 0.810 63.111 62.300 0.001 0.000 1.019 5 V CB 0.775 32.709 31.823 0.185 0.000 0.828 5 V HN 0.389 nan 8.190 nan 0.000 0.427 6 A N -0.010 122.800 122.820 -0.017 0.000 1.930 6 A HA -0.129 4.191 4.320 0.000 0.000 0.217 6 A C 1.944 179.502 177.584 -0.043 0.000 1.175 6 A CA 1.816 53.851 52.037 -0.003 0.000 0.627 6 A CB -0.267 18.734 19.000 0.002 0.000 0.815 6 A HN 0.401 nan 8.150 nan 0.000 0.443 7 L N -0.191 120.981 121.223 -0.085 0.000 2.027 7 L HA -0.086 4.254 4.340 0.000 0.000 0.206 7 L C 2.459 179.228 176.870 -0.169 0.000 1.074 7 L CA 1.445 56.227 54.840 -0.097 0.000 0.745 7 L CB -0.516 41.489 42.059 -0.089 0.000 0.898 7 L HN 0.414 nan 8.230 nan 0.000 0.433 8 L N -1.148 119.876 121.223 -0.330 0.000 1.989 8 L HA -0.243 4.097 4.340 0.000 0.000 0.211 8 L C 2.661 179.282 176.870 -0.414 0.000 1.071 8 L CA 1.448 55.910 54.840 -0.629 0.000 0.749 8 L CB -1.184 40.059 42.059 -1.361 0.000 0.890 8 L HN 0.295 nan 8.230 nan 0.000 0.431 9 A N 0.027 122.735 122.820 -0.188 0.000 1.986 9 A HA -0.206 4.114 4.320 0.000 0.000 0.220 9 A C 2.516 180.162 177.584 0.103 0.000 1.171 9 A CA 1.958 54.095 52.037 0.167 0.000 0.640 9 A CB -0.680 18.465 19.000 0.242 0.000 0.811 9 A HN 0.464 nan 8.150 nan 0.000 0.451 10 A N -0.544 122.293 122.820 0.029 0.000 1.841 10 A HA 0.002 4.322 4.320 0.000 0.000 0.214 10 A C 2.199 179.822 177.584 0.064 0.000 1.195 10 A CA 1.746 53.809 52.037 0.043 0.000 0.611 10 A CB -1.134 17.874 19.000 0.015 0.000 0.835 10 A HN 0.459 nan 8.150 nan 0.000 0.443 11 V N 0.078 120.013 119.914 0.034 0.000 2.324 11 V HA -0.286 3.834 4.120 0.000 0.000 0.250 11 V C 2.733 178.963 176.094 0.226 0.000 1.060 11 V CA 2.577 64.937 62.300 0.100 0.000 1.042 11 V CB -1.444 30.415 31.823 0.059 0.000 0.650 11 V HN 0.630 nan 8.190 nan 0.000 0.450 12 T N 0.282 114.948 114.554 0.185 0.000 2.652 12 T HA -0.207 4.143 4.350 0.000 0.000 0.267 12 T C 1.882 176.777 174.700 0.324 0.000 1.039 12 T CA 1.975 64.259 62.100 0.307 0.000 1.153 12 T CB -0.375 68.701 68.868 0.348 0.000 0.863 12 T HN 0.317 nan 8.240 nan 0.000 0.428 13 L N 0.857 122.214 121.223 0.223 0.000 2.083 13 L HA 0.078 4.418 4.340 0.000 0.000 0.209 13 L C 2.126 179.087 176.870 0.152 0.000 1.083 13 L CA 1.372 56.318 54.840 0.176 0.000 0.752 13 L CB -0.912 41.221 42.059 0.123 0.000 0.899 13 L HN 0.169 nan 8.230 nan 0.000 0.433 14 L N -0.219 121.091 121.223 0.146 0.000 2.017 14 L HA -0.051 4.289 4.340 0.000 0.000 0.208 14 L C 2.389 179.326 176.870 0.112 0.000 1.073 14 L CA 2.091 56.996 54.840 0.107 0.000 0.745 14 L CB -1.357 40.765 42.059 0.104 0.000 0.894 14 L HN 0.328 nan 8.230 nan 0.000 0.432 15 G N -1.223 107.724 108.800 0.245 0.000 2.446 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 15 G C 1.578 176.552 174.900 0.123 0.000 1.168 15 G CA 1.162 46.455 45.100 0.323 0.000 0.771 15 G HN 0.325 nan 8.290 nan 0.000 0.551 16 V N 0.930 120.993 119.914 0.247 0.000 2.332 16 V HA -0.177 3.943 4.120 0.000 0.000 0.248 16 V C 2.953 179.000 176.094 -0.079 0.000 1.055 16 V CA 1.709 64.050 62.300 0.069 0.000 1.038 16 V CB -0.450 31.476 31.823 0.172 0.000 0.651 16 V HN 0.361 nan 8.190 nan 0.000 0.450 17 L N -1.051 120.147 121.223 -0.042 0.000 2.046 17 L HA -0.188 4.152 4.340 0.000 0.000 0.208 17 L C 2.445 179.202 176.870 -0.187 0.000 1.077 17 L CA 1.173 55.964 54.840 -0.082 0.000 0.747 17 L CB -0.614 41.417 42.059 -0.046 0.000 0.896 17 L HN 0.328 nan 8.230 nan 0.000 0.432 18 L N -0.454 120.608 121.223 -0.269 0.000 2.042 18 L HA -0.241 4.099 4.340 0.000 0.000 0.210 18 L C 2.676 179.040 176.870 -0.844 0.000 1.076 18 L CA 1.813 56.335 54.840 -0.531 0.000 0.749 18 L CB -0.701 41.074 42.059 -0.474 0.000 0.893 18 L HN 0.265 nan 8.230 nan 0.000 0.432 19 Q N -0.453 118.972 119.800 -0.625 0.000 2.084 19 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 19 Q C 2.318 178.135 176.000 -0.305 0.000 0.978 19 Q CA 1.656 57.159 55.803 -0.500 0.000 0.844 19 Q CB -0.698 27.692 28.738 -0.580 0.000 0.898 19 Q HN 0.659 nan 8.270 nan 0.000 0.426 20 A N 0.207 122.888 122.820 -0.231 0.000 1.972 20 A HA -0.216 4.104 4.320 0.000 0.000 0.219 20 A C 1.989 179.509 177.584 -0.108 0.000 1.169 20 A CA 1.442 53.406 52.037 -0.122 0.000 0.635 20 A CB -0.789 18.169 19.000 -0.071 0.000 0.810 20 A HN 0.437 nan 8.150 nan 0.000 0.446 21 Y N -0.317 119.796 120.300 -0.312 0.000 2.089 21 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 21 Y C 2.008 177.761 175.900 -0.244 0.000 1.139 21 Y CA 1.740 59.667 58.100 -0.289 0.000 1.123 21 Y CB -0.730 37.497 38.460 -0.389 0.000 0.980 21 Y HN 0.312 nan 8.280 nan 0.000 0.493 22 F N -0.666 118.966 119.950 -0.530 0.000 2.087 22 F HA -0.338 4.189 4.527 0.000 0.000 0.299 22 F C 2.885 178.425 175.800 -0.434 0.000 1.100 22 F CA 1.129 58.629 58.000 -0.832 0.000 1.226 22 F CB -0.808 37.800 39.000 -0.652 0.000 0.983 22 F HN 0.087 nan 8.300 nan 0.000 0.479 23 S N 0.642 116.299 115.700 -0.070 0.000 2.359 23 S HA -0.165 4.305 4.470 0.000 0.000 0.224 23 S C 1.950 176.527 174.600 -0.038 0.000 1.035 23 S CA 1.124 59.304 58.200 -0.033 0.000 1.018 23 S CB -0.432 62.749 63.200 -0.032 0.000 0.876 23 S HN 0.225 nan 8.310 nan 0.000 0.448 24 L N 1.122 122.292 121.223 -0.087 0.000 2.141 24 L HA -0.107 4.233 4.340 0.000 0.000 0.209 24 L C 2.797 179.627 176.870 -0.066 0.000 1.094 24 L CA 0.860 55.663 54.840 -0.061 0.000 0.763 24 L CB -0.455 41.569 42.059 -0.059 0.000 0.908 24 L HN 0.274 nan 8.230 nan 0.000 0.437 25 Q N -0.355 119.348 119.800 -0.162 0.000 2.124 25 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 25 Q C 2.439 178.485 176.000 0.075 0.000 0.977 25 Q CA 1.308 57.074 55.803 -0.062 0.000 0.850 25 Q CB -0.503 28.202 28.738 -0.055 0.000 0.901 25 Q HN 0.375 nan 8.270 nan 0.000 0.429 26 V N 1.181 121.143 119.914 0.080 0.000 2.307 26 V HA -0.233 3.888 4.120 0.000 0.000 0.245 26 V C 2.346 178.548 176.094 0.179 0.000 1.045 26 V CA 1.332 63.700 62.300 0.113 0.000 1.024 26 V CB -0.533 31.348 31.823 0.097 0.000 0.651 26 V HN 0.275 nan 8.190 nan 0.000 0.449 27 I N 0.360 121.006 120.570 0.127 0.000 2.194 27 I HA -0.295 3.875 4.170 0.000 0.000 0.246 27 I C 2.728 178.923 176.117 0.129 0.000 1.093 27 I CA 1.991 63.366 61.300 0.125 0.000 1.355 27 I CB -0.509 37.536 38.000 0.075 0.000 1.046 27 I HN 0.426 nan 8.210 nan 0.000 0.413 28 S N 1.051 116.817 115.700 0.110 0.000 2.345 28 S HA -0.154 4.316 4.470 0.000 0.000 0.220 28 S C 2.208 176.915 174.600 0.177 0.000 1.031 28 S CA 1.280 59.545 58.200 0.110 0.000 0.996 28 S CB -0.297 62.951 63.200 0.080 0.000 0.882 28 S HN 0.434 nan 8.310 nan 0.000 0.445 29 A N 1.517 124.485 122.820 0.246 0.000 2.178 29 A HA 0.032 4.352 4.320 0.000 0.000 0.218 29 A C 2.263 180.182 177.584 0.558 0.000 1.157 29 A CA 0.843 53.136 52.037 0.428 0.000 0.689 29 A CB -0.506 18.685 19.000 0.318 0.000 0.787 29 A HN 0.610 nan 8.150 nan 0.000 0.465 30 R N -0.687 120.055 120.500 0.402 0.000 2.062 30 R HA -0.012 4.328 4.340 0.000 0.000 0.229 30 R C 2.339 178.712 176.300 0.122 0.000 1.128 30 R CA 1.125 57.378 56.100 0.255 0.000 0.960 30 R CB -0.287 30.139 30.300 0.210 0.000 0.855 30 R HN 0.478 nan 8.270 nan 0.000 0.432 31 R N 0.468 121.033 120.500 0.109 0.000 2.062 31 R HA -0.050 4.291 4.340 0.000 0.000 0.231 31 R C 2.358 178.665 176.300 0.011 0.000 1.136 31 R CA 1.364 57.490 56.100 0.044 0.000 0.948 31 R CB -0.424 29.896 30.300 0.032 0.000 0.845 31 R HN 0.176 nan 8.270 nan 0.000 0.430 32 A N 0.501 123.336 122.820 0.024 0.000 1.917 32 A HA -0.160 4.160 4.320 0.000 0.000 0.219 32 A C 1.347 178.701 177.584 -0.383 0.000 1.182 32 A CA 1.474 53.404 52.037 -0.179 0.000 0.633 32 A CB -0.371 18.528 19.000 -0.167 0.000 0.819 32 A HN 0.303 nan 8.150 nan 0.000 0.448 33 F N -1.034 118.922 119.950 0.011 0.000 2.668 33 F HA 0.328 4.855 4.527 0.000 0.000 0.301 33 F C 0.493 176.234 175.800 -0.097 0.000 1.106 33 F CA -0.467 57.518 58.000 -0.026 0.000 1.289 33 F CB 0.133 39.143 39.000 0.017 0.000 1.006 33 F HN 0.066 nan 8.300 nan 0.000 0.535 34 R N 0.577 121.088 120.500 0.018 0.000 3.092 34 R HA -0.141 4.199 4.340 0.000 0.000 0.245 34 R C -1.163 175.070 176.300 -0.112 0.000 0.881 34 R CA 0.086 56.160 56.100 -0.043 0.000 0.614 34 R CB -2.084 28.191 30.300 -0.041 0.000 1.128 34 R HN 0.068 nan 8.270 nan 0.000 0.483 35 V N 1.288 121.077 119.914 -0.208 0.000 2.313 35 V HA 0.159 4.279 4.120 0.000 0.000 0.278 35 V C 0.676 176.622 176.094 -0.247 0.000 1.017 35 V CA -0.454 61.618 62.300 -0.380 0.000 0.823 35 V CB 1.891 33.117 31.823 -0.995 0.000 1.010 35 V HN 0.349 nan 8.190 nan 0.000 0.443 36 S N 7.230 122.833 115.700 -0.161 0.000 2.549 36 S HA 0.215 4.685 4.470 0.000 0.000 0.279 36 S C -1.111 173.444 174.600 -0.074 0.000 1.321 36 S CA -0.745 57.400 58.200 -0.090 0.000 1.054 36 S CB 1.311 64.473 63.200 -0.063 0.000 0.899 36 S HN 0.605 nan 8.310 nan 0.000 0.497 37 P HA -0.220 nan 4.420 nan 0.000 0.227 37 P C -1.458 175.847 177.300 0.009 0.000 1.141 37 P CA 1.885 64.992 63.100 0.011 0.000 0.964 37 P CB -1.118 30.594 31.700 0.019 0.000 0.784 38 P HA -0.018 nan 4.420 nan 0.000 0.226 38 P C 0.343 177.631 177.300 -0.020 0.000 1.153 38 P CA 0.568 63.666 63.100 -0.002 0.000 0.777 38 P CB -0.100 31.595 31.700 -0.007 0.000 0.794 39 L N -0.459 120.732 121.223 -0.053 0.000 2.305 39 L HA 0.227 4.567 4.340 0.000 0.000 0.281 39 L C 1.241 178.040 176.870 -0.118 0.000 1.085 39 L CA 0.684 55.469 54.840 -0.090 0.000 0.813 39 L CB 0.467 42.451 42.059 -0.125 0.000 1.157 39 L HN -0.247 nan 8.230 nan 0.000 0.436 40 T N 1.584 116.055 114.554 -0.138 0.000 3.040 40 T HA 0.144 4.495 4.350 0.000 0.000 0.250 40 T C 0.184 174.766 174.700 -0.197 0.000 1.058 40 T CA 0.422 62.358 62.100 -0.273 0.000 0.988 40 T CB -0.077 68.607 68.868 -0.305 0.000 0.993 40 T HN 0.766 nan 8.240 nan 0.000 0.519 41 T N -0.045 114.433 114.554 -0.127 0.000 2.887 41 T HA 0.778 5.128 4.350 0.000 0.000 0.288 41 T C 0.174 174.803 174.700 -0.118 0.000 1.021 41 T CA -0.672 61.385 62.100 -0.073 0.000 1.000 41 T CB 2.213 71.042 68.868 -0.065 0.000 1.034 41 T HN 0.220 nan 8.240 nan 0.000 0.467 42 G N 1.257 110.025 108.800 -0.054 0.000 2.435 42 G HA2 0.554 4.514 3.960 0.000 0.000 0.228 42 G HA3 0.554 4.514 3.960 0.000 0.000 0.228 42 G C -3.159 171.722 174.900 -0.032 0.000 1.198 42 G CA -0.872 44.171 45.100 -0.095 0.000 0.948 42 G HN 0.621 nan 8.290 nan 0.000 0.487 43 P HA 0.226 nan 4.420 nan 0.000 0.264 43 P C -1.925 175.315 177.300 -0.099 0.000 1.183 43 P CA -0.721 62.355 63.100 -0.040 0.000 0.763 43 P CB 0.704 32.409 31.700 0.008 0.000 0.807 44 P HA -0.223 nan 4.420 nan 0.000 0.217 44 P C 1.137 178.283 177.300 -0.257 0.000 1.148 44 P CA 1.532 64.546 63.100 -0.143 0.000 0.834 44 P CB 0.057 31.693 31.700 -0.106 0.000 0.783 45 E N -1.611 118.381 120.200 -0.347 0.000 2.085 45 E HA -0.180 4.170 4.350 0.000 0.000 0.194 45 E C 1.734 177.914 176.600 -0.700 0.000 0.994 45 E CA 1.055 57.126 56.400 -0.548 0.000 0.801 45 E CB -1.061 28.217 29.700 -0.703 0.000 0.743 45 E HN 0.302 nan 8.360 nan 0.000 0.453 46 F N 1.507 120.919 119.950 -0.897 0.000 2.113 46 F HA -0.093 4.434 4.527 0.000 0.000 0.297 46 F C 1.943 177.551 175.800 -0.320 0.000 1.103 46 F CA 1.407 59.063 58.000 -0.573 0.000 1.248 46 F CB -0.041 38.726 39.000 -0.389 0.000 0.999 46 F HN -0.070 nan 8.300 nan 0.000 0.475 47 E N 0.091 120.160 120.200 -0.218 0.000 2.118 47 E HA -0.250 4.100 4.350 0.000 0.000 0.195 47 E C 2.351 178.712 176.600 -0.398 0.000 0.992 47 E CA 1.267 57.524 56.400 -0.239 0.000 0.804 47 E CB -0.172 29.480 29.700 -0.080 0.000 0.741 47 E HN 0.433 nan 8.360 nan 0.000 0.458 48 R N 0.146 120.333 120.500 -0.521 0.000 2.081 48 R HA -0.118 4.222 4.340 0.000 0.000 0.235 48 R C 2.413 178.181 176.300 -0.887 0.000 1.131 48 R CA 1.043 56.637 56.100 -0.842 0.000 0.960 48 R CB -0.204 29.641 30.300 -0.759 0.000 0.856 48 R HN 0.052 nan 8.270 nan 0.000 0.436 49 V N 0.174 119.671 119.914 -0.694 0.000 2.261 49 V HA -0.298 3.822 4.120 0.000 0.000 0.246 49 V C 1.929 177.749 176.094 -0.457 0.000 1.047 49 V CA 1.955 63.877 62.300 -0.631 0.000 1.015 49 V CB -0.658 30.894 31.823 -0.452 0.000 0.642 49 V HN 0.348 nan 8.190 nan 0.000 0.446 50 Y N 1.248 121.136 120.300 -0.687 0.000 2.081 50 Y HA -0.289 4.261 4.550 0.000 0.000 0.280 50 Y C 2.760 178.520 175.900 -0.233 0.000 1.163 50 Y CA 1.954 59.749 58.100 -0.509 0.000 1.135 50 Y CB -0.221 37.792 38.460 -0.746 0.000 0.970 50 Y HN 0.024 nan 8.280 nan 0.000 0.498 51 R N 0.690 121.111 120.500 -0.132 0.000 2.105 51 R HA -0.144 4.196 4.340 0.000 0.000 0.239 51 R C 2.473 178.842 176.300 0.115 0.000 1.135 51 R CA 1.159 57.259 56.100 -0.000 0.000 0.967 51 R CB -1.545 28.837 30.300 0.136 0.000 0.861 51 R HN 0.573 nan 8.270 nan 0.000 0.442 52 A N 1.178 124.033 122.820 0.058 0.000 1.858 52 A HA -0.212 4.108 4.320 0.000 0.000 0.216 52 A C 2.180 179.851 177.584 0.145 0.000 1.190 52 A CA 1.517 53.688 52.037 0.224 0.000 0.617 52 A CB -0.564 18.335 19.000 -0.169 0.000 0.827 52 A HN 0.303 nan 8.150 nan 0.000 0.443 53 Q N 0.140 119.985 119.800 0.075 0.000 2.077 53 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 53 Q C 2.113 178.080 176.000 -0.056 0.000 0.989 53 Q CA 2.457 58.261 55.803 0.002 0.000 0.853 53 Q CB -0.450 28.278 28.738 -0.016 0.000 0.907 53 Q HN 0.391 nan 8.270 nan 0.000 0.418 54 V N 2.111 121.915 119.914 -0.183 0.000 2.343 54 V HA -0.231 3.889 4.120 0.000 0.000 0.247 54 V C 2.457 178.564 176.094 0.022 0.000 1.051 54 V CA 1.951 64.157 62.300 -0.157 0.000 1.036 54 V CB -0.830 30.787 31.823 -0.344 0.000 0.654 54 V HN 0.500 nan 8.190 nan 0.000 0.451 55 N N -0.598 118.150 118.700 0.080 0.000 2.188 55 N HA -0.179 4.561 4.740 0.000 0.000 0.184 55 N C 1.891 177.475 175.510 0.123 0.000 1.018 55 N CA 1.857 54.984 53.050 0.128 0.000 0.858 55 N CB -0.082 38.470 38.487 0.108 0.000 0.989 55 N HN 0.485 nan 8.380 nan 0.000 0.426 56 C N 0.019 119.369 119.300 0.083 0.000 2.429 56 C HA 0.010 4.470 4.460 0.000 0.000 0.277 56 C C 3.073 178.202 174.990 0.232 0.000 1.262 56 C CA 0.548 59.632 59.018 0.111 0.000 1.733 56 C CB -1.077 26.703 27.740 0.066 0.000 2.010 56 C HN 0.464 nan 8.230 nan 0.000 0.483 57 S N 0.515 116.318 115.700 0.172 0.000 2.382 57 S HA -0.171 4.299 4.470 0.000 0.000 0.228 57 S C 1.874 176.617 174.600 0.239 0.000 1.027 57 S CA 1.730 60.035 58.200 0.176 0.000 0.991 57 S CB -0.406 62.848 63.200 0.089 0.000 0.823 57 S HN 0.870 nan 8.310 nan 0.000 0.469 58 E N -0.798 119.531 120.200 0.215 0.000 2.358 58 E HA -0.088 4.262 4.350 0.000 0.000 0.195 58 E C 1.101 177.786 176.600 0.141 0.000 1.010 58 E CA 0.792 57.286 56.400 0.157 0.000 0.856 58 E CB -0.299 29.460 29.700 0.099 0.000 0.795 58 E HN 0.561 nan 8.360 nan 0.000 0.504 59 Y N -0.553 119.826 120.300 0.133 0.000 2.517 59 Y HA 0.069 4.619 4.550 0.000 0.000 0.281 59 Y C 1.709 177.750 175.900 0.234 0.000 1.125 59 Y CA 0.091 58.273 58.100 0.136 0.000 1.283 59 Y CB -0.099 38.442 38.460 0.135 0.000 1.042 59 Y HN 0.070 nan 8.280 nan 0.000 0.547 60 F N 2.121 122.244 119.950 0.288 0.000 2.065 60 F HA -0.168 4.359 4.527 0.000 0.000 0.298 60 F C -0.812 175.144 175.800 0.261 0.000 1.112 60 F CA 1.275 59.460 58.000 0.309 0.000 1.212 60 F CB -1.556 37.597 39.000 0.255 0.000 0.975 60 F HN -0.015 nan 8.300 nan 0.000 0.476 61 P HA -0.152 nan 4.420 nan 0.000 0.220 61 P C 2.125 179.354 177.300 -0.119 0.000 1.148 61 P CA 1.473 64.517 63.100 -0.094 0.000 0.803 61 P CB -0.146 31.541 31.700 -0.020 0.000 0.782 62 L N -2.038 119.142 121.223 -0.071 0.000 2.017 62 L HA -0.179 4.161 4.340 0.000 0.000 0.208 62 L C 2.409 179.190 176.870 -0.149 0.000 1.073 62 L CA 1.632 56.397 54.840 -0.125 0.000 0.745 62 L CB -1.114 40.856 42.059 -0.148 0.000 0.894 62 L HN 0.005 nan 8.230 nan 0.000 0.432 63 F N 1.002 120.783 119.950 -0.283 0.000 2.069 63 F HA -0.239 4.288 4.527 0.000 0.000 0.298 63 F C 2.268 177.894 175.800 -0.290 0.000 1.113 63 F CA 1.538 59.294 58.000 -0.408 0.000 1.214 63 F CB -0.438 38.283 39.000 -0.465 0.000 0.978 63 F HN -0.140 nan 8.300 nan 0.000 0.474 64 L N 0.373 121.194 121.223 -0.669 0.000 1.970 64 L HA -0.258 4.082 4.340 0.000 0.000 0.212 64 L C 2.929 179.636 176.870 -0.272 0.000 1.071 64 L CA 1.561 56.031 54.840 -0.616 0.000 0.751 64 L CB -1.445 40.345 42.059 -0.448 0.000 0.889 64 L HN 0.349 nan 8.230 nan 0.000 0.432 65 A N -0.383 122.309 122.820 -0.214 0.000 1.883 65 A HA -0.236 4.084 4.320 0.000 0.000 0.217 65 A C 2.335 179.859 177.584 -0.100 0.000 1.186 65 A CA 2.587 54.552 52.037 -0.121 0.000 0.624 65 A CB -1.063 17.860 19.000 -0.128 0.000 0.822 65 A HN 0.455 nan 8.150 nan 0.000 0.444 66 T N 0.109 114.556 114.554 -0.177 0.000 2.708 66 T HA -0.158 4.192 4.350 0.000 0.000 0.266 66 T C 1.868 176.467 174.700 -0.169 0.000 1.037 66 T CA 1.491 63.494 62.100 -0.163 0.000 1.146 66 T CB -0.521 68.229 68.868 -0.196 0.000 0.865 66 T HN 0.364 nan 8.240 nan 0.000 0.435 67 L N -0.275 120.754 121.223 -0.324 0.000 1.997 67 L HA -0.130 4.210 4.340 0.000 0.000 0.216 67 L C 2.135 178.829 176.870 -0.293 0.000 1.074 67 L CA 1.853 56.459 54.840 -0.391 0.000 0.763 67 L CB -0.637 40.972 42.059 -0.750 0.000 0.890 67 L HN 0.354 nan 8.230 nan 0.000 0.434 68 W N -1.140 120.033 121.300 -0.213 0.000 2.378 68 W HA -0.105 4.555 4.660 0.000 0.000 0.313 68 W C 2.561 179.075 176.519 -0.009 0.000 1.197 68 W CA 1.619 58.901 57.345 -0.105 0.000 1.304 68 W CB -0.950 28.440 29.460 -0.116 0.000 1.148 68 W HN -0.106 nan 8.180 nan 0.000 0.494 69 V N 0.779 120.819 119.914 0.210 0.000 2.332 69 V HA -0.349 3.771 4.120 0.000 0.000 0.248 69 V C 2.281 178.502 176.094 0.212 0.000 1.055 69 V CA 2.151 64.562 62.300 0.185 0.000 1.038 69 V CB -1.635 30.197 31.823 0.014 0.000 0.651 69 V HN 0.256 nan 8.190 nan 0.000 0.450 70 A N 0.351 123.230 122.820 0.099 0.000 1.898 70 A HA -0.042 4.278 4.320 0.000 0.000 0.216 70 A C 2.438 180.122 177.584 0.167 0.000 1.181 70 A CA 1.795 53.900 52.037 0.113 0.000 0.620 70 A CB -1.217 17.785 19.000 0.002 0.000 0.819 70 A HN 0.524 nan 8.150 nan 0.000 0.442 71 G N -0.137 108.697 108.800 0.056 0.000 2.422 71 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 71 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 71 G C 1.505 176.429 174.900 0.040 0.000 1.146 71 G CA 1.186 46.287 45.100 0.002 0.000 0.769 71 G HN 0.472 nan 8.290 nan 0.000 0.547 72 I N -1.080 119.556 120.570 0.110 0.000 2.480 72 I HA 0.094 4.264 4.170 0.000 0.000 0.251 72 I C 1.805 177.875 176.117 -0.079 0.000 1.124 72 I CA 0.659 61.978 61.300 0.032 0.000 1.444 72 I CB 0.012 38.077 38.000 0.108 0.000 1.098 72 I HN 0.074 nan 8.210 nan 0.000 0.428 73 F N -1.289 118.701 119.950 0.067 0.000 2.749 73 F HA 0.086 4.613 4.527 0.000 0.000 0.300 73 F C 1.588 177.483 175.800 0.158 0.000 1.103 73 F CA 0.339 58.386 58.000 0.077 0.000 1.342 73 F CB 0.212 39.248 39.000 0.060 0.000 1.098 73 F HN -0.052 nan 8.300 nan 0.000 0.586 74 F N -1.646 118.399 119.950 0.157 0.000 2.347 74 F HA 0.325 4.852 4.527 0.000 0.000 0.266 74 F C -0.096 175.793 175.800 0.148 0.000 0.884 74 F CA 0.210 58.292 58.000 0.136 0.000 1.123 74 F CB 0.820 39.900 39.000 0.132 0.000 1.098 74 F HN -0.223 nan 8.300 nan 0.000 0.803 75 H N 0.937 120.133 119.070 0.211 0.000 3.163 75 H HA 0.127 4.683 4.556 0.000 0.000 0.298 75 H C 0.226 175.602 175.328 0.081 0.000 1.187 75 H CA 0.076 56.163 56.048 0.065 0.000 1.525 75 H CB 1.088 30.888 29.762 0.064 0.000 2.172 75 H HN 0.436 nan 8.280 nan 0.000 0.397 76 E N 2.932 123.083 120.200 -0.081 0.000 2.038 76 E HA -0.127 4.223 4.350 0.000 0.000 0.195 76 E C 1.682 178.334 176.600 0.086 0.000 1.000 76 E CA 1.684 58.056 56.400 -0.047 0.000 0.803 76 E CB -0.080 29.535 29.700 -0.141 0.000 0.750 76 E HN 0.825 nan 8.360 nan 0.000 0.448 77 G N 0.537 109.478 108.800 0.235 0.000 2.418 77 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 77 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 77 G C 1.632 176.655 174.900 0.205 0.000 1.158 77 G CA 1.065 46.319 45.100 0.256 0.000 0.771 77 G HN 0.428 nan 8.290 nan 0.000 0.545 78 A N 1.227 124.222 122.820 0.293 0.000 1.873 78 A HA 0.290 4.610 4.320 0.000 0.000 0.215 78 A C 2.851 180.484 177.584 0.082 0.000 1.186 78 A CA 2.291 54.377 52.037 0.081 0.000 0.616 78 A CB -0.923 18.131 19.000 0.091 0.000 0.823 78 A HN 0.795 nan 8.150 nan 0.000 0.442 79 A N 0.010 122.901 122.820 0.118 0.000 1.865 79 A HA 0.083 4.403 4.320 0.000 0.000 0.217 79 A C 2.544 180.114 177.584 -0.024 0.000 1.191 79 A CA 2.472 54.520 52.037 0.019 0.000 0.623 79 A CB -1.205 17.788 19.000 -0.011 0.000 0.826 79 A HN 1.168 nan 8.150 nan 0.000 0.444 80 A N -0.514 122.286 122.820 -0.034 0.000 1.940 80 A HA -0.082 4.238 4.320 0.000 0.000 0.219 80 A C 2.205 179.777 177.584 -0.020 0.000 1.176 80 A CA 1.575 53.581 52.037 -0.051 0.000 0.631 80 A CB -0.581 18.383 19.000 -0.061 0.000 0.814 80 A HN 0.495 nan 8.150 nan 0.000 0.446 81 L N -1.128 120.090 121.223 -0.008 0.000 2.027 81 L HA -0.241 4.099 4.340 0.000 0.000 0.206 81 L C 2.814 179.678 176.870 -0.011 0.000 1.074 81 L CA 1.436 56.264 54.840 -0.020 0.000 0.745 81 L CB -0.717 41.336 42.059 -0.009 0.000 0.898 81 L HN 0.517 nan 8.230 nan 0.000 0.433 82 C N 0.079 119.389 119.300 0.015 0.000 2.393 82 C HA -0.179 4.281 4.460 0.000 0.000 0.276 82 C C 2.906 177.961 174.990 0.109 0.000 1.215 82 C CA 1.086 60.133 59.018 0.049 0.000 1.743 82 C CB -1.501 26.260 27.740 0.036 0.000 2.044 82 C HN 0.735 nan 8.230 nan 0.000 0.464 83 G N -0.034 108.849 108.800 0.138 0.000 2.505 83 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 83 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 83 G C 1.561 176.575 174.900 0.190 0.000 1.145 83 G CA 0.902 46.208 45.100 0.343 0.000 0.761 83 G HN 0.560 nan 8.290 nan 0.000 0.571 84 L N -0.014 121.202 121.223 -0.012 0.000 2.017 84 L HA -0.105 4.235 4.340 0.000 0.000 0.208 84 L C 3.066 179.717 176.870 -0.365 0.000 1.073 84 L CA 0.701 55.371 54.840 -0.284 0.000 0.745 84 L CB -0.467 41.378 42.059 -0.356 0.000 0.894 84 L HN 0.132 nan 8.230 nan 0.000 0.432 85 V N -0.869 118.960 119.914 -0.141 0.000 2.295 85 V HA -0.354 3.766 4.120 0.000 0.000 0.246 85 V C 2.191 178.314 176.094 0.049 0.000 1.049 85 V CA 2.031 64.311 62.300 -0.035 0.000 1.024 85 V CB -0.737 31.106 31.823 0.034 0.000 0.648 85 V HN 0.425 nan 8.190 nan 0.000 0.447 86 Y N 0.553 120.841 120.300 -0.021 0.000 2.097 86 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 86 Y C 2.277 178.142 175.900 -0.058 0.000 1.152 86 Y CA 1.892 59.977 58.100 -0.024 0.000 1.136 86 Y CB -0.380 38.077 38.460 -0.004 0.000 0.975 86 Y HN 0.123 nan 8.280 nan 0.000 0.498 87 L N -1.186 119.984 121.223 -0.089 0.000 2.042 87 L HA -0.253 4.087 4.340 0.000 0.000 0.210 87 L C 2.340 179.261 176.870 0.085 0.000 1.076 87 L CA 1.146 55.908 54.840 -0.130 0.000 0.749 87 L CB -0.681 41.345 42.059 -0.056 0.000 0.893 87 L HN 0.238 nan 8.230 nan 0.000 0.432 88 F N 0.158 120.056 119.950 -0.087 0.000 2.113 88 F HA -0.142 4.385 4.527 0.000 0.000 0.297 88 F C 2.665 178.432 175.800 -0.055 0.000 1.103 88 F CA 0.798 58.768 58.000 -0.051 0.000 1.248 88 F CB -1.359 37.629 39.000 -0.019 0.000 0.999 88 F HN 0.025 nan 8.300 nan 0.000 0.475 89 A N -0.015 122.867 122.820 0.103 0.000 1.940 89 A HA -0.208 4.112 4.320 0.000 0.000 0.219 89 A C 2.429 179.987 177.584 -0.043 0.000 1.176 89 A CA 1.452 53.492 52.037 0.006 0.000 0.631 89 A CB -0.520 18.451 19.000 -0.048 0.000 0.814 89 A HN 0.127 nan 8.150 nan 0.000 0.446 90 R N -1.073 119.326 120.500 -0.168 0.000 2.092 90 R HA -0.061 4.279 4.340 0.000 0.000 0.231 90 R C 2.090 178.524 176.300 0.223 0.000 1.119 90 R CA 1.342 57.380 56.100 -0.104 0.000 0.970 90 R CB -1.156 28.968 30.300 -0.294 0.000 0.864 90 R HN 0.568 nan 8.270 nan 0.000 0.440 91 L N 1.295 122.679 121.223 0.268 0.000 2.046 91 L HA -0.151 4.189 4.340 0.000 0.000 0.208 91 L C 2.276 179.311 176.870 0.275 0.000 1.077 91 L CA 1.772 56.835 54.840 0.372 0.000 0.747 91 L CB -0.268 41.885 42.059 0.157 0.000 0.896 91 L HN -0.017 nan 8.230 nan 0.000 0.432 92 R N -1.824 118.767 120.500 0.152 0.000 2.096 92 R HA -0.214 4.126 4.340 0.000 0.000 0.235 92 R C 2.286 178.640 176.300 0.089 0.000 1.127 92 R CA 1.765 57.925 56.100 0.099 0.000 0.968 92 R CB -0.721 29.615 30.300 0.060 0.000 0.861 92 R HN 0.522 nan 8.270 nan 0.000 0.440 93 Y N 0.491 120.774 120.300 -0.028 0.000 2.181 93 Y HA -0.278 4.272 4.550 0.000 0.000 0.288 93 Y C 2.007 177.870 175.900 -0.062 0.000 1.146 93 Y CA 1.582 59.623 58.100 -0.099 0.000 1.164 93 Y CB -0.436 37.913 38.460 -0.186 0.000 0.982 93 Y HN 0.004 nan 8.280 nan 0.000 0.515 94 F N 1.124 120.978 119.950 -0.159 0.000 2.171 94 F HA -0.206 4.321 4.527 0.000 0.000 0.300 94 F C 2.212 177.888 175.800 -0.207 0.000 1.090 94 F CA 2.115 59.920 58.000 -0.325 0.000 1.293 94 F CB -0.375 38.298 39.000 -0.545 0.000 1.013 94 F HN 0.157 nan 8.300 nan 0.000 0.486 95 Q N -0.410 119.389 119.800 -0.002 0.000 2.096 95 Q HA 0.010 4.350 4.340 0.000 0.000 0.197 95 Q C 2.550 178.457 176.000 -0.155 0.000 0.964 95 Q CA 1.023 56.792 55.803 -0.057 0.000 0.838 95 Q CB -0.638 28.162 28.738 0.102 0.000 0.906 95 Q HN 0.550 nan 8.270 nan 0.000 0.444 96 G N 0.242 108.958 108.800 -0.139 0.000 2.433 96 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 96 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 96 G C 1.154 175.949 174.900 -0.176 0.000 1.186 96 G CA 0.730 45.746 45.100 -0.140 0.000 0.779 96 G HN 0.288 nan 8.290 nan 0.000 0.543 97 Y N 2.178 122.177 120.300 -0.501 0.000 2.165 97 Y HA -0.099 4.451 4.550 0.000 0.000 0.286 97 Y C 2.979 178.601 175.900 -0.463 0.000 1.155 97 Y CA 0.833 58.603 58.100 -0.550 0.000 1.164 97 Y CB -0.832 37.126 38.460 -0.837 0.000 0.978 97 Y HN 0.262 nan 8.280 nan 0.000 0.513 98 A N -0.072 122.453 122.820 -0.491 0.000 1.972 98 A HA -0.190 4.130 4.320 0.000 0.000 0.219 98 A C 2.375 179.765 177.584 -0.323 0.000 1.169 98 A CA 1.668 53.388 52.037 -0.528 0.000 0.635 98 A CB -0.503 18.145 19.000 -0.587 0.000 0.810 98 A HN 0.486 nan 8.150 nan 0.000 0.446 99 R N 0.030 120.397 120.500 -0.222 0.000 2.065 99 R HA 0.045 4.385 4.340 0.000 0.000 0.224 99 R C 0.696 176.916 176.300 -0.135 0.000 1.161 99 R CA 1.359 57.374 56.100 -0.140 0.000 0.923 99 R CB -0.213 30.032 30.300 -0.092 0.000 0.822 99 R HN 0.587 nan 8.270 nan 0.000 0.437 100 S N -1.620 114.014 115.700 -0.109 0.000 2.549 100 S HA 0.529 4.999 4.470 0.000 0.000 0.280 100 S C 0.166 174.750 174.600 -0.026 0.000 1.109 100 S CA -0.520 57.633 58.200 -0.078 0.000 0.905 100 S CB 2.141 65.312 63.200 -0.048 0.000 1.081 100 S HN 0.289 nan 8.310 nan 0.000 0.477 101 A N 0.765 123.592 122.820 0.012 0.000 2.259 101 A HA -0.049 4.271 4.320 0.000 0.000 0.212 101 A C 1.927 179.539 177.584 0.046 0.000 1.178 101 A CA 1.767 53.895 52.037 0.150 0.000 0.734 101 A CB -0.772 18.314 19.000 0.142 0.000 0.774 101 A HN 0.901 nan 8.150 nan 0.000 0.481 102 Q N -0.323 119.479 119.800 0.004 0.000 2.226 102 Q HA 0.164 4.504 4.340 0.000 0.000 0.199 102 Q C 1.484 177.463 176.000 -0.035 0.000 0.945 102 Q CA 1.016 56.811 55.803 -0.012 0.000 0.861 102 Q CB -0.419 28.317 28.738 -0.004 0.000 0.953 102 Q HN 0.530 nan 8.270 nan 0.000 0.490 103 L N 1.155 122.352 121.223 -0.043 0.000 2.622 103 L HA 0.020 4.360 4.340 0.000 0.000 0.233 103 L C 1.796 178.603 176.870 -0.105 0.000 1.156 103 L CA 0.753 55.559 54.840 -0.057 0.000 0.866 103 L CB -0.194 41.832 42.059 -0.055 0.000 0.980 103 L HN 0.309 nan 8.230 nan 0.000 0.448 104 R N -0.760 119.639 120.500 -0.168 0.000 2.210 104 R HA 0.017 4.357 4.340 0.000 0.000 0.203 104 R C 1.886 178.071 176.300 -0.192 0.000 1.010 104 R CA 0.387 56.303 56.100 -0.307 0.000 1.008 104 R CB -0.467 29.415 30.300 -0.696 0.000 0.923 104 R HN 0.188 nan 8.270 nan 0.000 0.469 105 L N 1.091 122.194 121.223 -0.200 0.000 1.994 105 L HA -0.135 4.206 4.340 0.000 0.000 0.208 105 L C 2.809 179.427 176.870 -0.420 0.000 1.071 105 L CA 1.632 56.261 54.840 -0.352 0.000 0.745 105 L CB -0.738 41.229 42.059 -0.152 0.000 0.892 105 L HN 0.385 nan 8.230 nan 0.000 0.431 106 A N 0.396 123.178 122.820 -0.063 0.000 1.859 106 A HA -0.160 4.160 4.320 0.000 0.000 0.217 106 A C 0.080 177.695 177.584 0.050 0.000 1.198 106 A CA 2.082 54.181 52.037 0.103 0.000 0.629 106 A CB -2.000 17.059 19.000 0.098 0.000 0.830 106 A HN 0.288 nan 8.150 nan 0.000 0.446 107 P HA -0.137 nan 4.420 nan 0.000 0.216 107 P C 1.630 178.919 177.300 -0.018 0.000 1.150 107 P CA 0.907 64.026 63.100 0.030 0.000 0.837 107 P CB -0.103 31.633 31.700 0.061 0.000 0.786 108 L N -1.428 119.740 121.223 -0.092 0.000 2.042 108 L HA -0.191 4.149 4.340 0.000 0.000 0.210 108 L C 2.262 179.015 176.870 -0.195 0.000 1.076 108 L CA 1.843 56.523 54.840 -0.267 0.000 0.749 108 L CB -1.367 40.467 42.059 -0.376 0.000 0.893 108 L HN -0.010 nan 8.230 nan 0.000 0.432 109 Y N -0.774 119.533 120.300 0.011 0.000 2.181 109 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 109 Y C 2.551 178.485 175.900 0.057 0.000 1.146 109 Y CA 0.786 58.910 58.100 0.041 0.000 1.164 109 Y CB -0.762 37.723 38.460 0.041 0.000 0.982 109 Y HN 0.320 nan 8.280 nan 0.000 0.515 110 A N 0.439 123.369 122.820 0.184 0.000 1.892 110 A HA -0.292 4.028 4.320 0.000 0.000 0.218 110 A C 2.434 180.085 177.584 0.112 0.000 1.188 110 A CA 2.520 54.635 52.037 0.130 0.000 0.631 110 A CB -1.265 17.791 19.000 0.094 0.000 0.822 110 A HN 0.527 nan 8.150 nan 0.000 0.447 111 S N -0.025 115.699 115.700 0.039 0.000 2.402 111 S HA 0.077 4.547 4.470 0.000 0.000 0.229 111 S C 2.076 176.786 174.600 0.183 0.000 1.021 111 S CA 1.353 59.570 58.200 0.027 0.000 0.974 111 S CB -0.654 62.394 63.200 -0.255 0.000 0.800 111 S HN 0.952 nan 8.310 nan 0.000 0.484 112 A N 2.290 125.196 122.820 0.143 0.000 1.898 112 A HA 0.079 4.399 4.320 0.000 0.000 0.216 112 A C 2.561 180.358 177.584 0.355 0.000 1.181 112 A CA 2.109 54.283 52.037 0.228 0.000 0.620 112 A CB -1.454 17.724 19.000 0.296 0.000 0.819 112 A HN 0.771 nan 8.150 nan 0.000 0.442 113 R N -0.580 120.104 120.500 0.306 0.000 2.070 113 R HA 0.107 4.448 4.340 0.000 0.000 0.233 113 R C 2.599 179.045 176.300 0.242 0.000 1.137 113 R CA 2.295 58.563 56.100 0.280 0.000 0.945 113 R CB -1.738 28.673 30.300 0.184 0.000 0.845 113 R HN 0.945 nan 8.270 nan 0.000 0.430 114 A N 0.541 123.486 122.820 0.208 0.000 1.908 114 A HA -0.009 4.311 4.320 0.000 0.000 0.218 114 A C 2.407 180.087 177.584 0.159 0.000 1.181 114 A CA 1.709 53.859 52.037 0.189 0.000 0.627 114 A CB -0.474 18.666 19.000 0.233 0.000 0.818 114 A HN 0.474 nan 8.150 nan 0.000 0.445 115 L N -1.874 119.440 121.223 0.153 0.000 2.093 115 L HA -0.041 4.299 4.340 0.000 0.000 0.208 115 L C 2.128 178.949 176.870 -0.082 0.000 1.085 115 L CA 1.521 56.334 54.840 -0.044 0.000 0.755 115 L CB -0.768 41.217 42.059 -0.123 0.000 0.904 115 L HN 0.609 nan 8.230 nan 0.000 0.435 116 W N -1.425 119.905 121.300 0.049 0.000 2.388 116 W HA -0.193 4.467 4.660 0.000 0.000 0.294 116 W C 2.358 178.870 176.519 -0.012 0.000 1.212 116 W CA 0.550 57.907 57.345 0.020 0.000 1.271 116 W CB -0.258 29.220 29.460 0.031 0.000 1.126 116 W HN 0.137 nan 8.180 nan 0.000 0.535 117 L N 0.302 121.655 121.223 0.217 0.000 2.012 117 L HA -0.204 4.136 4.340 0.000 0.000 0.210 117 L C 2.177 179.050 176.870 0.004 0.000 1.073 117 L CA 1.841 56.733 54.840 0.086 0.000 0.748 117 L CB -1.249 40.845 42.059 0.058 0.000 0.891 117 L HN 0.016 nan 8.230 nan 0.000 0.431 118 L N -1.823 119.397 121.223 -0.005 0.000 2.013 118 L HA -0.286 4.054 4.340 0.000 0.000 0.212 118 L C 2.441 179.274 176.870 -0.062 0.000 1.073 118 L CA 1.410 56.215 54.840 -0.059 0.000 0.753 118 L CB -0.601 41.412 42.059 -0.076 0.000 0.890 118 L HN 0.124 nan 8.230 nan 0.000 0.432 119 V N -0.231 119.666 119.914 -0.029 0.000 2.287 119 V HA -0.338 3.782 4.120 0.000 0.000 0.248 119 V C 2.704 178.818 176.094 0.034 0.000 1.053 119 V CA 1.851 64.150 62.300 -0.001 0.000 1.027 119 V CB -0.908 30.937 31.823 0.037 0.000 0.646 119 V HN 0.527 nan 8.190 nan 0.000 0.447 120 A N -0.231 122.626 122.820 0.061 0.000 1.883 120 A HA -0.190 4.130 4.320 0.000 0.000 0.217 120 A C 2.219 179.745 177.584 -0.097 0.000 1.186 120 A CA 2.016 54.060 52.037 0.012 0.000 0.624 120 A CB -0.581 18.426 19.000 0.012 0.000 0.822 120 A HN 0.491 nan 8.150 nan 0.000 0.444 121 L N -0.875 120.220 121.223 -0.212 0.000 1.970 121 L HA -0.241 4.100 4.340 0.000 0.000 0.212 121 L C 3.165 179.924 176.870 -0.186 0.000 1.071 121 L CA 1.347 55.906 54.840 -0.467 0.000 0.751 121 L CB -0.826 40.876 42.059 -0.594 0.000 0.889 121 L HN 0.457 nan 8.230 nan 0.000 0.432 122 A N 0.039 122.818 122.820 -0.068 0.000 1.948 122 A HA -0.252 4.068 4.320 0.000 0.000 0.220 122 A C 2.508 180.108 177.584 0.027 0.000 1.177 122 A CA 2.071 54.118 52.037 0.016 0.000 0.636 122 A CB -0.742 18.245 19.000 -0.021 0.000 0.815 122 A HN 0.474 nan 8.150 nan 0.000 0.449 123 A N -0.396 122.432 122.820 0.014 0.000 1.877 123 A HA -0.017 4.303 4.320 0.000 0.000 0.216 123 A C 2.185 179.820 177.584 0.085 0.000 1.186 123 A CA 1.521 53.582 52.037 0.040 0.000 0.620 123 A CB -0.615 18.409 19.000 0.040 0.000 0.822 123 A HN 0.474 nan 8.150 nan 0.000 0.443 124 L N -0.572 120.704 121.223 0.088 0.000 1.994 124 L HA -0.122 4.218 4.340 0.000 0.000 0.208 124 L C 2.902 179.927 176.870 0.259 0.000 1.071 124 L CA 1.323 56.262 54.840 0.164 0.000 0.745 124 L CB -1.023 41.140 42.059 0.173 0.000 0.892 124 L HN 0.463 nan 8.230 nan 0.000 0.431 125 G N -0.028 108.982 108.800 0.349 0.000 2.469 125 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 125 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 125 G C 1.641 176.739 174.900 0.331 0.000 1.136 125 G CA 0.906 46.246 45.100 0.401 0.000 0.759 125 G HN 0.248 nan 8.290 nan 0.000 0.562 126 L N -0.405 120.945 121.223 0.211 0.000 2.109 126 L HA 0.116 4.456 4.340 0.000 0.000 0.207 126 L C 2.885 179.950 176.870 0.324 0.000 1.086 126 L CA 0.226 55.173 54.840 0.178 0.000 0.760 126 L CB -0.251 41.844 42.059 0.060 0.000 0.910 126 L HN 0.195 nan 8.230 nan 0.000 0.437 127 L N -0.417 120.954 121.223 0.247 0.000 2.017 127 L HA -0.197 4.143 4.340 0.000 0.000 0.208 127 L C 2.864 179.863 176.870 0.215 0.000 1.073 127 L CA 1.235 56.212 54.840 0.229 0.000 0.745 127 L CB -0.644 41.509 42.059 0.156 0.000 0.894 127 L HN 0.241 nan 8.230 nan 0.000 0.432 128 A N -0.721 122.217 122.820 0.196 0.000 1.978 128 A HA -0.320 4.001 4.320 0.000 0.000 0.220 128 A C 2.047 179.707 177.584 0.126 0.000 1.170 128 A CA 2.173 54.298 52.037 0.148 0.000 0.636 128 A CB -0.863 18.226 19.000 0.148 0.000 0.810 128 A HN 0.608 nan 8.150 nan 0.000 0.448 129 H N -2.380 116.722 119.070 0.053 0.000 2.343 129 H HA 0.025 4.582 4.556 0.000 0.000 0.303 129 H C 1.643 176.874 175.328 -0.161 0.000 1.068 129 H CA 1.967 57.961 56.048 -0.091 0.000 1.359 129 H CB -0.167 29.500 29.762 -0.159 0.000 1.402 129 H HN 0.457 nan 8.280 nan 0.000 0.515 130 F N -0.906 119.185 119.950 0.234 0.000 2.262 130 F HA -0.006 4.521 4.527 0.000 0.000 0.292 130 F C 2.208 178.041 175.800 0.055 0.000 1.081 130 F CA 0.158 58.249 58.000 0.152 0.000 1.355 130 F CB -0.208 38.894 39.000 0.169 0.000 1.069 130 F HN 0.151 nan 8.300 nan 0.000 0.506 131 L N 1.608 122.972 121.223 0.236 0.000 2.021 131 L HA -0.181 4.159 4.340 0.000 0.000 0.215 131 L C -0.512 176.408 176.870 0.083 0.000 1.074 131 L CA 2.276 57.199 54.840 0.138 0.000 0.760 131 L CB -1.755 40.371 42.059 0.110 0.000 0.889 131 L HN -0.075 nan 8.230 nan 0.000 0.433 132 P HA -0.234 nan 4.420 nan 0.000 0.213 132 P C 1.444 178.754 177.300 0.017 0.000 1.170 132 P CA 2.390 65.499 63.100 0.015 0.000 0.902 132 P CB -0.284 31.403 31.700 -0.022 0.000 0.789 133 A N -0.101 122.725 122.820 0.011 0.000 2.024 133 A HA -0.061 4.259 4.320 0.000 0.000 0.220 133 A C 2.418 180.036 177.584 0.056 0.000 1.164 133 A CA 2.143 54.193 52.037 0.022 0.000 0.643 133 A CB -1.392 17.616 19.000 0.013 0.000 0.806 133 A HN 0.274 nan 8.150 nan 0.000 0.451 134 A N -0.140 122.728 122.820 0.081 0.000 1.840 134 A HA 0.071 4.391 4.320 0.000 0.000 0.214 134 A C 2.097 179.707 177.584 0.044 0.000 1.198 134 A CA 1.269 53.348 52.037 0.071 0.000 0.608 134 A CB -0.649 18.400 19.000 0.083 0.000 0.839 134 A HN 0.429 nan 8.150 nan 0.000 0.443 135 L N -0.409 120.838 121.223 0.040 0.000 2.079 135 L HA -0.209 4.131 4.340 0.000 0.000 0.210 135 L C 2.800 179.682 176.870 0.021 0.000 1.081 135 L CA 1.598 56.455 54.840 0.028 0.000 0.752 135 L CB -0.559 41.516 42.059 0.027 0.000 0.896 135 L HN 0.495 nan 8.230 nan 0.000 0.433 136 R N 0.971 121.483 120.500 0.020 0.000 2.094 136 R HA -0.227 4.113 4.340 0.000 0.000 0.239 136 R C 2.218 178.527 176.300 0.014 0.000 1.137 136 R CA 1.972 58.080 56.100 0.013 0.000 0.943 136 R CB -0.372 29.934 30.300 0.009 0.000 0.850 136 R HN 0.335 nan 8.270 nan 0.000 0.433 137 A N 0.630 123.462 122.820 0.020 0.000 1.969 137 A HA -0.022 4.298 4.320 0.000 0.000 0.218 137 A C 2.374 179.967 177.584 0.016 0.000 1.169 137 A CA 1.587 53.635 52.037 0.019 0.000 0.635 137 A CB -0.559 18.456 19.000 0.026 0.000 0.810 137 A HN 0.594 nan 8.150 nan 0.000 0.445 138 A N -0.191 122.639 122.820 0.017 0.000 1.873 138 A HA -0.023 4.298 4.320 0.000 0.000 0.215 138 A C 2.154 179.745 177.584 0.011 0.000 1.186 138 A CA 1.414 53.459 52.037 0.014 0.000 0.616 138 A CB -0.569 18.439 19.000 0.015 0.000 0.823 138 A HN 0.446 nan 8.150 nan 0.000 0.442 139 L N -0.548 120.682 121.223 0.011 0.000 2.083 139 L HA -0.156 4.184 4.340 0.000 0.000 0.209 139 L C 2.537 179.411 176.870 0.007 0.000 1.083 139 L CA 1.007 55.852 54.840 0.008 0.000 0.752 139 L CB -0.525 41.539 42.059 0.008 0.000 0.899 139 L HN 0.406 nan 8.230 nan 0.000 0.433 140 L N -0.581 120.647 121.223 0.008 0.000 2.127 140 L HA -0.185 4.155 4.340 0.000 0.000 0.211 140 L C 2.594 179.468 176.870 0.006 0.000 1.089 140 L CA 1.369 56.213 54.840 0.007 0.000 0.757 140 L CB -1.037 41.026 42.059 0.007 0.000 0.899 140 L HN 0.323 nan 8.230 nan 0.000 0.434 141 G N -0.372 108.432 108.800 0.007 0.000 2.402 141 G HA2 -0.295 3.666 3.960 0.000 0.000 0.216 141 G HA3 -0.295 3.666 3.960 0.000 0.000 0.216 141 G C 1.911 176.814 174.900 0.005 0.000 1.162 141 G CA 0.967 46.070 45.100 0.006 0.000 0.777 141 G HN 0.401 nan 8.290 nan 0.000 0.539 142 R N -0.107 120.396 120.500 0.005 0.000 2.280 142 R HA 0.398 4.738 4.340 0.000 0.000 0.207 142 R C 2.276 178.578 176.300 0.004 0.000 1.043 142 R CA 1.258 57.360 56.100 0.004 0.000 1.006 142 R CB -0.818 29.485 30.300 0.004 0.000 0.885 142 R HN 0.435 nan 8.270 nan 0.000 0.467 143 L N -0.480 120.746 121.223 0.004 0.000 2.209 143 L HA 0.100 4.440 4.340 0.000 0.000 0.207 143 L C 3.052 179.924 176.870 0.003 0.000 1.094 143 L CA 1.676 56.518 54.840 0.003 0.000 0.790 143 L CB -0.180 41.881 42.059 0.003 0.000 0.932 143 L HN 0.388 nan 8.230 nan 0.000 0.447 144 R N -0.987 119.515 120.500 0.003 0.000 2.152 144 R HA -0.120 4.220 4.340 0.000 0.000 0.232 144 R C 1.990 178.292 176.300 0.002 0.000 1.117 144 R CA 2.086 58.188 56.100 0.003 0.000 0.981 144 R CB -2.259 28.043 30.300 0.003 0.000 0.870 144 R HN 0.523 nan 8.270 nan 0.000 0.451 145 T N 0.925 115.480 114.554 0.002 0.000 2.701 145 T HA -0.082 4.268 4.350 0.000 0.000 0.263 145 T C 2.006 176.707 174.700 0.002 0.000 1.040 145 T CA 1.321 63.422 62.100 0.002 0.000 1.147 145 T CB -0.334 68.536 68.868 0.002 0.000 0.865 145 T HN 0.281 nan 8.240 nan 0.000 0.426 146 L N -0.030 121.194 121.223 0.002 0.000 2.127 146 L HA 0.089 4.430 4.340 0.000 0.000 0.211 146 L C 0.593 177.464 176.870 0.001 0.000 1.089 146 L CA 1.408 56.249 54.840 0.002 0.000 0.757 146 L CB -0.206 41.854 42.059 0.002 0.000 0.899 146 L HN 0.192 nan 8.230 nan 0.000 0.434 147 L N 0.000 121.224 121.223 0.002 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.841 54.840 0.001 0.000 0.813 147 L CB 0.000 42.060 42.059 0.001 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502