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 2wdr_1_C DATA FIRST_RESID 8 DATA SEQUENCE QRPVNLDLQT IRFPITAIAS ILHRVSGVIT FVAVGILLWL LGTSLSSPEG DATA SEQUENCE FEQASAIMGS FFVKFIMWGI LTALAYHVVV GIRHMMMDFG YLEETFEAGK DATA SEQUENCE RSAKISFVIT VVLSLLAGVL VW 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.002 176.000 0.003 0.000 1.003 8 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 8 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 9 R N 2.108 122.609 120.500 0.003 0.000 2.582 9 R HA 0.461 4.801 4.340 -0.000 0.000 0.271 9 R C -1.783 174.520 176.300 0.004 0.000 1.078 9 R CA -1.015 55.087 56.100 0.003 0.000 1.127 9 R CB 0.241 30.543 30.300 0.002 0.000 1.038 9 R HN 0.429 nan 8.270 nan 0.000 0.500 10 P HA 0.229 nan 4.420 nan 0.000 0.278 10 P C -1.178 176.125 177.300 0.005 0.000 1.266 10 P CA -0.550 62.553 63.100 0.005 0.000 0.807 10 P CB 1.008 32.711 31.700 0.004 0.000 1.094 11 V N -1.226 118.692 119.914 0.007 0.000 2.888 11 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 11 V C -0.944 175.155 176.094 0.009 0.000 1.114 11 V CA -0.985 61.319 62.300 0.007 0.000 0.940 11 V CB 1.952 33.780 31.823 0.009 0.000 1.021 11 V HN 0.553 nan 8.190 nan 0.000 0.426 12 N N 4.275 122.980 118.700 0.007 0.000 2.508 12 N HA 0.312 5.051 4.740 -0.000 0.000 0.253 12 N C -0.404 175.114 175.510 0.014 0.000 1.145 12 N CA -0.175 52.880 53.050 0.008 0.000 0.973 12 N CB 0.701 39.188 38.487 0.001 0.000 1.305 12 N HN 0.759 nan 8.380 nan 0.000 0.506 13 L N 2.238 123.475 121.223 0.023 0.000 3.267 13 L HA 0.323 4.662 4.340 -0.000 0.000 0.289 13 L C -0.154 176.744 176.870 0.047 0.000 1.260 13 L CA -0.179 54.682 54.840 0.036 0.000 1.034 13 L CB -0.096 41.985 42.059 0.035 0.000 1.413 13 L HN 0.390 nan 8.230 nan 0.000 0.594 14 D N 0.719 121.142 120.400 0.039 0.000 2.422 14 D HA -0.042 4.598 4.640 -0.000 0.000 0.263 14 D C 1.500 177.842 176.300 0.070 0.000 1.334 14 D CA 0.359 54.386 54.000 0.045 0.000 1.105 14 D CB 0.353 41.172 40.800 0.031 0.000 1.107 14 D HN 0.275 nan 8.370 nan 0.000 0.522 15 L N 2.584 123.866 121.223 0.099 0.000 2.189 15 L HA -0.234 4.106 4.340 -0.000 0.000 0.214 15 L C 2.330 179.316 176.870 0.193 0.000 1.097 15 L CA 1.150 56.096 54.840 0.177 0.000 0.764 15 L CB -0.160 41.991 42.059 0.154 0.000 0.900 15 L HN 0.438 nan 8.230 nan 0.000 0.436 16 Q N -1.123 118.746 119.800 0.115 0.000 2.436 16 Q HA -0.110 4.230 4.340 -0.000 0.000 0.209 16 Q C 1.663 177.711 176.000 0.079 0.000 0.965 16 Q CA 1.488 57.351 55.803 0.100 0.000 0.910 16 Q CB 0.025 28.801 28.738 0.063 0.000 0.980 16 Q HN 0.582 nan 8.270 nan 0.000 0.491 17 T N -2.541 112.048 114.554 0.058 0.000 3.186 17 T HA 0.353 4.703 4.350 -0.000 0.000 0.257 17 T C 0.334 175.025 174.700 -0.016 0.000 1.029 17 T CA -0.215 61.898 62.100 0.021 0.000 0.916 17 T CB -0.018 68.856 68.868 0.010 0.000 1.041 17 T HN -0.038 nan 8.240 nan 0.000 0.562 18 I N 1.994 122.548 120.570 -0.027 0.000 2.465 18 I HA 0.506 4.676 4.170 -0.000 0.000 0.291 18 I C -0.191 175.756 176.117 -0.283 0.000 1.014 18 I CA -1.376 59.802 61.300 -0.204 0.000 1.093 18 I CB 1.864 39.657 38.000 -0.345 0.000 1.267 18 I HN -0.067 nan 8.210 nan 0.000 0.431 19 R N 4.598 124.930 120.500 -0.281 0.000 2.543 19 R HA 0.442 4.782 4.340 -0.000 0.000 0.277 19 R C -1.256 174.804 176.300 -0.400 0.000 1.074 19 R CA -0.054 55.936 56.100 -0.184 0.000 1.076 19 R CB 0.265 30.512 30.300 -0.088 0.000 0.993 19 R HN 0.311 nan 8.270 nan 0.000 0.459 20 F N 2.342 122.323 119.950 0.052 0.000 2.547 20 F HA 0.385 4.913 4.527 0.000 0.000 0.316 20 F C -1.521 174.335 175.800 0.093 0.000 1.121 20 F CA -2.099 55.941 58.000 0.066 0.000 0.911 20 F CB 1.510 40.547 39.000 0.063 0.000 1.179 20 F HN 0.363 nan 8.300 nan 0.000 0.443 21 P HA 0.265 nan 4.420 nan 0.000 0.275 21 P C 1.234 178.683 177.300 0.248 0.000 1.266 21 P CA -0.477 62.786 63.100 0.272 0.000 0.793 21 P CB 1.020 32.943 31.700 0.371 0.000 1.074 22 I N 0.111 120.797 120.570 0.193 0.000 2.361 22 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 22 I C 1.674 177.895 176.117 0.174 0.000 1.133 22 I CA 2.145 63.559 61.300 0.190 0.000 1.413 22 I CB -0.308 37.774 38.000 0.137 0.000 1.073 22 I HN 0.470 nan 8.210 nan 0.000 0.424 23 T N -0.947 113.684 114.554 0.128 0.000 2.833 23 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 23 T C 1.881 176.666 174.700 0.142 0.000 1.054 23 T CA 0.980 63.138 62.100 0.097 0.000 1.135 23 T CB -0.546 68.392 68.868 0.117 0.000 0.869 23 T HN 0.406 nan 8.240 nan 0.000 0.466 24 A N 1.608 124.548 122.820 0.200 0.000 1.930 24 A HA 0.198 4.518 4.320 -0.000 0.000 0.215 24 A C 2.386 180.054 177.584 0.140 0.000 1.176 24 A CA 0.787 52.941 52.037 0.195 0.000 0.632 24 A CB -0.553 18.642 19.000 0.325 0.000 0.819 24 A HN 0.444 nan 8.150 nan 0.000 0.445 25 I N 0.353 121.022 120.570 0.166 0.000 2.163 25 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 25 I C 2.992 179.251 176.117 0.236 0.000 1.085 25 I CA 1.557 62.943 61.300 0.144 0.000 1.347 25 I CB -1.591 36.516 38.000 0.179 0.000 1.044 25 I HN 0.373 nan 8.210 nan 0.000 0.408 26 A N 1.140 124.164 122.820 0.339 0.000 1.903 26 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 26 A C 2.523 180.315 177.584 0.346 0.000 1.191 26 A CA 3.071 55.364 52.037 0.428 0.000 0.638 26 A CB -0.910 18.183 19.000 0.155 0.000 0.823 26 A HN 0.598 nan 8.150 nan 0.000 0.451 27 S N -1.005 114.817 115.700 0.205 0.000 2.425 27 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 27 S C 1.786 176.518 174.600 0.219 0.000 1.024 27 S CA 0.846 59.169 58.200 0.207 0.000 0.951 27 S CB -0.466 62.800 63.200 0.110 0.000 0.796 27 S HN 0.403 nan 8.310 nan 0.000 0.498 28 I N 2.325 122.975 120.570 0.132 0.000 2.335 28 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 28 I C 1.992 178.164 176.117 0.092 0.000 1.129 28 I CA 0.943 62.283 61.300 0.066 0.000 1.402 28 I CB -0.585 37.389 38.000 -0.044 0.000 1.069 28 I HN 0.328 nan 8.210 nan 0.000 0.424 29 L N -0.901 120.408 121.223 0.143 0.000 2.072 29 L HA -0.212 4.128 4.340 -0.000 0.000 0.205 29 L C 2.573 179.633 176.870 0.316 0.000 1.079 29 L CA 1.499 56.391 54.840 0.086 0.000 0.752 29 L CB -0.907 41.082 42.059 -0.116 0.000 0.906 29 L HN 0.324 nan 8.230 nan 0.000 0.436 30 H N 0.444 119.795 119.070 0.468 0.000 2.353 30 H HA -0.242 4.314 4.556 0.000 0.000 0.298 30 H C 2.401 177.912 175.328 0.306 0.000 1.103 30 H CA 2.172 58.466 56.048 0.410 0.000 1.293 30 H CB 0.067 29.945 29.762 0.193 0.000 1.372 30 H HN 0.111 nan 8.280 nan 0.000 0.501 31 R N -0.272 120.354 120.500 0.210 0.000 2.062 31 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 31 R C 2.121 178.445 176.300 0.039 0.000 1.136 31 R CA 1.731 57.893 56.100 0.102 0.000 0.948 31 R CB -0.424 29.934 30.300 0.097 0.000 0.845 31 R HN 0.248 nan 8.270 nan 0.000 0.430 32 V N 1.339 121.274 119.914 0.035 0.000 2.287 32 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 32 V C 2.539 178.619 176.094 -0.024 0.000 1.053 32 V CA 2.137 64.431 62.300 -0.009 0.000 1.027 32 V CB -0.748 31.053 31.823 -0.036 0.000 0.646 32 V HN 0.674 nan 8.190 nan 0.000 0.447 33 S N 1.035 116.740 115.700 0.008 0.000 2.400 33 S HA -0.149 4.321 4.470 -0.000 0.000 0.232 33 S C 2.061 176.600 174.600 -0.101 0.000 1.025 33 S CA 1.693 59.899 58.200 0.010 0.000 0.993 33 S CB -0.988 62.337 63.200 0.208 0.000 0.808 33 S HN 0.574 nan 8.310 nan 0.000 0.478 34 G N 1.263 109.974 108.800 -0.148 0.000 2.414 34 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.215 34 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.215 34 G C 1.477 176.262 174.900 -0.192 0.000 1.188 34 G CA 0.926 45.773 45.100 -0.422 0.000 0.783 34 G HN 0.479 nan 8.290 nan 0.000 0.537 35 V N 1.183 121.049 119.914 -0.081 0.000 2.287 35 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 35 V C 2.804 178.925 176.094 0.044 0.000 1.053 35 V CA 1.607 63.904 62.300 -0.004 0.000 1.027 35 V CB -0.412 31.408 31.823 -0.005 0.000 0.646 35 V HN 0.388 nan 8.190 nan 0.000 0.447 36 I N -0.086 120.471 120.570 -0.021 0.000 2.208 36 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 36 I C 2.520 178.606 176.117 -0.052 0.000 1.097 36 I CA 2.014 63.291 61.300 -0.038 0.000 1.363 36 I CB -0.582 37.376 38.000 -0.071 0.000 1.051 36 I HN 0.321 nan 8.210 nan 0.000 0.413 37 T N 0.781 115.284 114.554 -0.084 0.000 2.833 37 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 37 T C 1.604 176.281 174.700 -0.038 0.000 1.054 37 T CA 1.288 63.330 62.100 -0.097 0.000 1.135 37 T CB -0.387 68.372 68.868 -0.181 0.000 0.869 37 T HN 0.325 nan 8.240 nan 0.000 0.466 38 F N 1.876 121.745 119.950 -0.135 0.000 2.095 38 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 38 F C 2.172 177.930 175.800 -0.071 0.000 1.104 38 F CA 0.858 58.800 58.000 -0.095 0.000 1.232 38 F CB -0.758 38.190 39.000 -0.088 0.000 0.987 38 F HN -0.078 nan 8.300 nan 0.000 0.475 39 V N 0.803 120.555 119.914 -0.271 0.000 2.295 39 V HA -0.293 3.826 4.120 -0.000 0.000 0.246 39 V C 2.821 178.768 176.094 -0.244 0.000 1.049 39 V CA 1.861 63.964 62.300 -0.329 0.000 1.024 39 V CB -1.556 30.180 31.823 -0.145 0.000 0.648 39 V HN 0.517 nan 8.190 nan 0.000 0.447 40 A N -0.355 122.369 122.820 -0.158 0.000 1.986 40 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 40 A C 2.349 179.869 177.584 -0.108 0.000 1.171 40 A CA 2.101 54.066 52.037 -0.120 0.000 0.640 40 A CB -0.636 18.303 19.000 -0.100 0.000 0.811 40 A HN 0.379 nan 8.150 nan 0.000 0.451 41 V N -0.380 119.454 119.914 -0.133 0.000 2.427 41 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 41 V C 2.765 178.804 176.094 -0.092 0.000 1.051 41 V CA 1.835 64.076 62.300 -0.098 0.000 1.048 41 V CB -1.310 30.457 31.823 -0.093 0.000 0.666 41 V HN 0.610 nan 8.190 nan 0.000 0.456 42 G N -0.281 108.427 108.800 -0.154 0.000 2.402 42 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 42 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 42 G C 1.617 176.511 174.900 -0.010 0.000 1.162 42 G CA 0.823 45.862 45.100 -0.102 0.000 0.777 42 G HN 0.457 nan 8.290 nan 0.000 0.539 43 I N 0.395 120.940 120.570 -0.043 0.000 2.226 43 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 43 I C 2.683 178.883 176.117 0.138 0.000 1.100 43 I CA 0.689 62.006 61.300 0.028 0.000 1.374 43 I CB -0.083 37.881 38.000 -0.060 0.000 1.057 43 I HN 0.123 nan 8.210 nan 0.000 0.413 44 L N -0.097 121.154 121.223 0.047 0.000 2.131 44 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 44 L C 2.478 179.373 176.870 0.042 0.000 1.092 44 L CA 1.270 56.133 54.840 0.039 0.000 0.759 44 L CB -0.419 41.638 42.059 -0.003 0.000 0.903 44 L HN 0.319 nan 8.230 nan 0.000 0.435 45 L N -1.466 119.785 121.223 0.047 0.000 2.044 45 L HA -0.226 4.114 4.340 -0.000 0.000 0.205 45 L C 2.452 179.355 176.870 0.056 0.000 1.075 45 L CA 1.356 56.216 54.840 0.034 0.000 0.747 45 L CB -0.513 41.561 42.059 0.024 0.000 0.903 45 L HN 0.395 nan 8.230 nan 0.000 0.435 46 W N 0.655 121.919 121.300 -0.060 0.000 2.325 46 W HA -0.297 4.363 4.660 -0.000 0.000 0.299 46 W C 2.205 178.693 176.519 -0.051 0.000 1.215 46 W CA 1.824 59.137 57.345 -0.054 0.000 1.244 46 W CB -0.154 29.269 29.460 -0.061 0.000 1.140 46 W HN 0.081 nan 8.180 nan 0.000 0.523 47 L N 0.332 121.458 121.223 -0.162 0.000 2.023 47 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 47 L C 2.522 179.202 176.870 -0.317 0.000 1.073 47 L CA 1.899 56.493 54.840 -0.410 0.000 0.745 47 L CB -1.171 40.832 42.059 -0.094 0.000 0.900 47 L HN 0.144 nan 8.230 nan 0.000 0.435 48 L N -0.129 120.999 121.223 -0.158 0.000 2.079 48 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 48 L C 2.213 179.008 176.870 -0.126 0.000 1.081 48 L CA 2.131 56.905 54.840 -0.111 0.000 0.752 48 L CB -1.174 40.853 42.059 -0.053 0.000 0.896 48 L HN 0.323 nan 8.230 nan 0.000 0.433 49 G N -2.075 106.629 108.800 -0.159 0.000 2.404 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 49 G C 1.454 176.242 174.900 -0.185 0.000 1.174 49 G CA 1.062 46.076 45.100 -0.144 0.000 0.780 49 G HN 0.407 nan 8.290 nan 0.000 0.537 50 T N 1.556 115.915 114.554 -0.326 0.000 2.652 50 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 50 T C 2.574 177.165 174.700 -0.181 0.000 1.039 50 T CA 1.977 63.887 62.100 -0.316 0.000 1.153 50 T CB -0.478 68.074 68.868 -0.526 0.000 0.863 50 T HN 0.503 nan 8.240 nan 0.000 0.428 51 S N 0.533 116.126 115.700 -0.178 0.000 2.881 51 S HA 0.199 4.669 4.470 -0.000 0.000 0.228 51 S C 1.216 175.858 174.600 0.071 0.000 0.965 51 S CA 0.244 58.406 58.200 -0.064 0.000 0.998 51 S CB -0.587 62.529 63.200 -0.140 0.000 0.795 51 S HN 0.461 nan 8.310 nan 0.000 0.518 52 L N 0.023 121.252 121.223 0.011 0.000 3.154 52 L HA 0.121 4.461 4.340 -0.000 0.000 0.280 52 L C 2.326 179.198 176.870 0.003 0.000 1.134 52 L CA 0.669 55.523 54.840 0.023 0.000 1.037 52 L CB -0.283 41.777 42.059 0.001 0.000 1.571 52 L HN 0.443 nan 8.230 nan 0.000 0.576 53 S N 0.222 115.912 115.700 -0.017 0.000 2.399 53 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 53 S C 0.845 175.441 174.600 -0.008 0.000 1.022 53 S CA 0.796 58.985 58.200 -0.019 0.000 0.983 53 S CB -0.240 62.939 63.200 -0.035 0.000 0.803 53 S HN 0.493 nan 8.310 nan 0.000 0.480 54 S N -0.906 114.797 115.700 0.005 0.000 2.615 54 S HA 0.524 4.994 4.470 -0.000 0.000 0.268 54 S C -3.055 171.561 174.600 0.027 0.000 1.146 54 S CA -1.059 57.145 58.200 0.007 0.000 0.818 54 S CB 1.007 64.208 63.200 0.002 0.000 1.111 54 S HN 0.018 nan 8.310 nan 0.000 0.465 55 P HA 0.019 nan 4.420 nan 0.000 0.218 55 P C 1.260 178.599 177.300 0.064 0.000 1.149 55 P CA 1.139 64.243 63.100 0.006 0.000 0.817 55 P CB 0.115 31.801 31.700 -0.024 0.000 0.785 56 E N -0.052 120.175 120.200 0.044 0.000 2.047 56 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 56 E C 2.237 178.868 176.600 0.051 0.000 0.987 56 E CA 1.360 57.786 56.400 0.044 0.000 0.799 56 E CB -0.963 28.750 29.700 0.020 0.000 0.752 56 E HN 0.137 nan 8.360 nan 0.000 0.449 57 G N 0.421 109.243 108.800 0.036 0.000 2.442 57 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 57 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 57 G C 1.384 176.292 174.900 0.013 0.000 1.141 57 G CA 0.749 45.848 45.100 -0.001 0.000 0.763 57 G HN 0.400 nan 8.290 nan 0.000 0.554 58 F N 1.249 121.159 119.950 -0.067 0.000 2.102 58 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 58 F C 2.666 178.435 175.800 -0.051 0.000 1.105 58 F CA 2.012 59.974 58.000 -0.063 0.000 1.239 58 F CB -0.018 38.953 39.000 -0.047 0.000 0.991 58 F HN 0.217 nan 8.300 nan 0.000 0.474 59 E N -0.156 120.192 120.200 0.248 0.000 2.051 59 E HA -0.326 4.024 4.350 -0.000 0.000 0.192 59 E C 2.206 178.788 176.600 -0.030 0.000 0.991 59 E CA 1.426 57.899 56.400 0.121 0.000 0.799 59 E CB -0.391 29.385 29.700 0.125 0.000 0.748 59 E HN 0.575 nan 8.360 nan 0.000 0.449 60 Q N 0.214 119.995 119.800 -0.031 0.000 2.181 60 Q HA -0.207 4.133 4.340 -0.000 0.000 0.205 60 Q C 1.918 177.847 176.000 -0.118 0.000 0.980 60 Q CA 1.383 57.151 55.803 -0.057 0.000 0.862 60 Q CB -0.014 28.696 28.738 -0.047 0.000 0.905 60 Q HN 0.229 nan 8.270 nan 0.000 0.429 61 A N 0.441 123.135 122.820 -0.209 0.000 1.855 61 A HA -0.120 4.200 4.320 -0.000 0.000 0.213 61 A C 2.162 179.585 177.584 -0.268 0.000 1.195 61 A CA 1.376 53.246 52.037 -0.278 0.000 0.610 61 A CB -0.713 18.059 19.000 -0.380 0.000 0.837 61 A HN 0.556 nan 8.150 nan 0.000 0.444 62 S N 0.357 115.831 115.700 -0.378 0.000 2.469 62 S HA 0.089 4.559 4.470 -0.000 0.000 0.238 62 S C 1.886 176.406 174.600 -0.133 0.000 0.998 62 S CA 1.130 59.163 58.200 -0.278 0.000 0.957 62 S CB -0.477 62.530 63.200 -0.321 0.000 0.764 62 S HN 0.789 nan 8.310 nan 0.000 0.514 63 A N 2.519 125.275 122.820 -0.106 0.000 1.855 63 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 63 A C 2.172 179.735 177.584 -0.036 0.000 1.191 63 A CA 1.288 53.295 52.037 -0.049 0.000 0.613 63 A CB -0.820 18.163 19.000 -0.030 0.000 0.829 63 A HN 0.530 nan 8.150 nan 0.000 0.442 64 I N -0.557 119.989 120.570 -0.040 0.000 2.194 64 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 64 I C 2.310 178.417 176.117 -0.018 0.000 1.093 64 I CA 1.276 62.572 61.300 -0.007 0.000 1.355 64 I CB -0.365 37.645 38.000 0.016 0.000 1.046 64 I HN 0.257 nan 8.210 nan 0.000 0.413 65 M N 0.518 120.088 119.600 -0.050 0.000 2.549 65 M HA -0.059 4.421 4.480 -0.000 0.000 0.260 65 M C 2.169 178.454 176.300 -0.026 0.000 1.076 65 M CA 1.063 56.338 55.300 -0.041 0.000 1.090 65 M CB -1.610 30.949 32.600 -0.070 0.000 1.418 65 M HN 0.303 nan 8.290 nan 0.000 0.486 66 G N -0.754 108.030 108.800 -0.026 0.000 2.396 66 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 66 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 66 G C 0.787 175.692 174.900 0.008 0.000 1.166 66 G CA 0.324 45.411 45.100 -0.022 0.000 0.793 66 G HN 0.493 nan 8.290 nan 0.000 0.533 67 S N -0.003 115.715 115.700 0.030 0.000 2.642 67 S HA -0.057 4.413 4.470 -0.000 0.000 0.308 67 S C 1.150 175.825 174.600 0.125 0.000 1.255 67 S CA -0.225 58.020 58.200 0.076 0.000 1.057 67 S CB 0.046 63.286 63.200 0.067 0.000 0.785 67 S HN 0.355 nan 8.310 nan 0.000 0.500 68 F N 7.256 127.228 119.950 0.037 0.000 2.146 68 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 68 F C 1.414 177.321 175.800 0.178 0.000 1.096 68 F CA 1.475 59.507 58.000 0.053 0.000 1.275 68 F CB -0.946 38.064 39.000 0.017 0.000 1.008 68 F HN 0.768 nan 8.300 nan 0.000 0.480 69 F N 0.973 120.668 119.950 -0.424 0.000 2.126 69 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 69 F C 2.124 177.840 175.800 -0.139 0.000 1.096 69 F CA 1.747 59.481 58.000 -0.443 0.000 1.255 69 F CB -1.144 37.699 39.000 -0.262 0.000 0.997 69 F HN -0.092 nan 8.300 nan 0.000 0.479 70 V N 0.566 120.338 119.914 -0.236 0.000 2.295 70 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 70 V C 2.455 178.501 176.094 -0.079 0.000 1.049 70 V CA 2.317 64.472 62.300 -0.241 0.000 1.024 70 V CB -0.690 31.066 31.823 -0.113 0.000 0.648 70 V HN 0.242 nan 8.190 nan 0.000 0.447 71 K N -0.744 119.678 120.400 0.035 0.000 2.103 71 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 71 K C 1.984 178.711 176.600 0.212 0.000 1.048 71 K CA 1.968 58.334 56.287 0.132 0.000 0.930 71 K CB -0.377 32.235 32.500 0.186 0.000 0.716 71 K HN 0.458 nan 8.250 nan 0.000 0.444 72 F N 1.614 121.602 119.950 0.063 0.000 2.051 72 F HA -0.169 4.358 4.527 -0.000 0.000 0.296 72 F C 1.857 177.775 175.800 0.197 0.000 1.122 72 F CA 1.362 59.457 58.000 0.158 0.000 1.201 72 F CB -0.284 38.728 39.000 0.019 0.000 0.978 72 F HN -0.115 nan 8.300 nan 0.000 0.472 73 I N -0.022 120.531 120.570 -0.028 0.000 2.145 73 I HA -0.382 3.788 4.170 -0.000 0.000 0.244 73 I C 2.475 178.502 176.117 -0.150 0.000 1.075 73 I CA 1.973 63.175 61.300 -0.164 0.000 1.332 73 I CB -0.554 37.311 38.000 -0.225 0.000 1.033 73 I HN 0.338 nan 8.210 nan 0.000 0.410 74 M N 0.206 119.767 119.600 -0.064 0.000 2.149 74 M HA -0.255 4.225 4.480 -0.000 0.000 0.261 74 M C 1.953 178.260 176.300 0.012 0.000 1.064 74 M CA 1.850 57.137 55.300 -0.022 0.000 1.102 74 M CB -0.720 31.894 32.600 0.024 0.000 1.369 74 M HN 0.411 nan 8.290 nan 0.000 0.408 75 W N 0.002 121.220 121.300 -0.136 0.000 2.409 75 W HA 0.120 4.780 4.660 -0.000 0.000 0.299 75 W C 1.954 178.367 176.519 -0.177 0.000 1.203 75 W CA 1.900 59.176 57.345 -0.116 0.000 1.298 75 W CB -1.002 28.413 29.460 -0.075 0.000 1.127 75 W HN 0.233 nan 8.180 nan 0.000 0.528 76 G N 1.379 109.863 108.800 -0.527 0.000 2.459 76 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 76 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 76 G C 1.583 176.189 174.900 -0.490 0.000 1.183 76 G CA 1.668 46.316 45.100 -0.753 0.000 0.776 76 G HN 0.351 nan 8.290 nan 0.000 0.552 77 I N 0.387 120.775 120.570 -0.302 0.000 2.185 77 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 77 I C 2.740 178.743 176.117 -0.190 0.000 1.088 77 I CA 0.995 62.174 61.300 -0.202 0.000 1.347 77 I CB -0.180 37.737 38.000 -0.137 0.000 1.041 77 I HN 0.159 nan 8.210 nan 0.000 0.415 78 L N -0.483 120.617 121.223 -0.204 0.000 2.156 78 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 78 L C 2.529 179.278 176.870 -0.202 0.000 1.095 78 L CA 1.172 55.922 54.840 -0.150 0.000 0.770 78 L CB -0.638 41.372 42.059 -0.081 0.000 0.914 78 L HN 0.204 nan 8.230 nan 0.000 0.439 79 T N -0.160 114.150 114.554 -0.407 0.000 2.777 79 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 79 T C 2.058 176.636 174.700 -0.203 0.000 1.040 79 T CA 1.207 63.070 62.100 -0.395 0.000 1.141 79 T CB -0.174 68.215 68.868 -0.799 0.000 0.868 79 T HN 0.412 nan 8.240 nan 0.000 0.444 80 A N 1.527 124.209 122.820 -0.230 0.000 1.892 80 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 80 A C 2.247 179.840 177.584 0.016 0.000 1.188 80 A CA 1.602 53.578 52.037 -0.102 0.000 0.631 80 A CB -0.900 18.017 19.000 -0.139 0.000 0.822 80 A HN 0.426 nan 8.150 nan 0.000 0.447 81 L N -0.409 120.798 121.223 -0.027 0.000 2.093 81 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 81 L C 2.638 179.555 176.870 0.079 0.000 1.085 81 L CA 2.130 56.984 54.840 0.023 0.000 0.755 81 L CB -0.834 41.216 42.059 -0.014 0.000 0.904 81 L HN 0.352 nan 8.230 nan 0.000 0.435 82 A N -1.038 121.811 122.820 0.048 0.000 1.865 82 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 82 A C 2.311 179.969 177.584 0.124 0.000 1.191 82 A CA 2.048 54.126 52.037 0.068 0.000 0.623 82 A CB -1.364 17.661 19.000 0.042 0.000 0.826 82 A HN 0.624 nan 8.150 nan 0.000 0.444 83 Y N -0.249 120.075 120.300 0.040 0.000 2.070 83 Y HA -0.329 4.221 4.550 -0.000 0.000 0.280 83 Y C 2.439 178.433 175.900 0.156 0.000 1.148 83 Y CA 2.628 60.784 58.100 0.093 0.000 1.125 83 Y CB -0.839 37.664 38.460 0.072 0.000 0.975 83 Y HN 0.592 nan 8.280 nan 0.000 0.492 84 H N -0.757 118.405 119.070 0.155 0.000 2.390 84 H HA -0.188 4.368 4.556 0.000 0.000 0.298 84 H C 2.046 177.428 175.328 0.090 0.000 1.106 84 H CA 2.491 58.583 56.048 0.074 0.000 1.297 84 H CB -0.381 29.365 29.762 -0.026 0.000 1.375 84 H HN 0.267 nan 8.280 nan 0.000 0.509 85 V N -0.746 119.235 119.914 0.113 0.000 2.323 85 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 85 V C 2.519 178.589 176.094 -0.040 0.000 1.041 85 V CA 1.446 63.771 62.300 0.042 0.000 1.025 85 V CB -0.568 31.289 31.823 0.057 0.000 0.656 85 V HN 0.315 nan 8.190 nan 0.000 0.451 86 V N -0.110 119.767 119.914 -0.063 0.000 2.237 86 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 86 V C 2.433 178.415 176.094 -0.187 0.000 1.046 86 V CA 2.036 64.275 62.300 -0.103 0.000 1.007 86 V CB -0.690 31.083 31.823 -0.083 0.000 0.638 86 V HN 0.390 nan 8.190 nan 0.000 0.445 87 V N 1.073 120.798 119.914 -0.315 0.000 2.490 87 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 87 V C 2.594 178.469 176.094 -0.365 0.000 1.061 87 V CA 2.042 64.112 62.300 -0.385 0.000 1.064 87 V CB -1.357 30.122 31.823 -0.574 0.000 0.670 87 V HN 0.635 nan 8.190 nan 0.000 0.461 88 G N -0.373 108.254 108.800 -0.289 0.000 2.408 88 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.217 88 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.217 88 G C 1.548 176.338 174.900 -0.183 0.000 1.150 88 G CA 0.670 45.601 45.100 -0.282 0.000 0.776 88 G HN 0.481 nan 8.290 nan 0.000 0.542 89 I N 0.242 120.730 120.570 -0.136 0.000 2.439 89 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 89 I C 2.813 178.868 176.117 -0.104 0.000 1.139 89 I CA 0.825 62.065 61.300 -0.100 0.000 1.438 89 I CB -0.225 37.737 38.000 -0.064 0.000 1.085 89 I HN 0.186 nan 8.210 nan 0.000 0.427 90 R N 0.420 120.840 120.500 -0.132 0.000 2.080 90 R HA -0.261 4.079 4.340 -0.000 0.000 0.236 90 R C 2.610 178.835 176.300 -0.124 0.000 1.137 90 R CA 1.757 57.776 56.100 -0.136 0.000 0.943 90 R CB -0.547 29.638 30.300 -0.191 0.000 0.846 90 R HN 0.322 nan 8.270 nan 0.000 0.431 91 H N 0.838 119.750 119.070 -0.263 0.000 2.265 91 H HA -0.172 4.384 4.556 0.000 0.000 0.293 91 H C 2.107 177.278 175.328 -0.261 0.000 1.089 91 H CA 2.532 58.421 56.048 -0.265 0.000 1.244 91 H CB -0.368 29.186 29.762 -0.345 0.000 1.355 91 H HN 0.274 nan 8.280 nan 0.000 0.485 92 M N -0.554 118.972 119.600 -0.123 0.000 2.202 92 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 92 M C 2.642 178.711 176.300 -0.385 0.000 1.063 92 M CA 1.336 56.409 55.300 -0.378 0.000 1.097 92 M CB -0.168 32.184 32.600 -0.413 0.000 1.382 92 M HN 0.268 nan 8.290 nan 0.000 0.413 93 M N -0.834 118.686 119.600 -0.133 0.000 2.229 93 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 93 M C 2.126 178.426 176.300 0.001 0.000 1.063 93 M CA 1.449 56.772 55.300 0.039 0.000 1.114 93 M CB -0.220 32.427 32.600 0.078 0.000 1.387 93 M HN 0.329 nan 8.290 nan 0.000 0.420 94 M N -0.308 119.254 119.600 -0.064 0.000 2.123 94 M HA -0.175 4.304 4.480 -0.000 0.000 0.263 94 M C 1.322 177.587 176.300 -0.058 0.000 1.069 94 M CA 1.271 56.535 55.300 -0.060 0.000 1.133 94 M CB -0.572 31.975 32.600 -0.090 0.000 1.356 94 M HN 0.110 nan 8.290 nan 0.000 0.415 95 D N 0.071 120.412 120.400 -0.099 0.000 2.265 95 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 95 D C 1.246 177.603 176.300 0.096 0.000 0.977 95 D CA 1.275 55.229 54.000 -0.077 0.000 0.871 95 D CB -0.040 40.630 40.800 -0.217 0.000 0.925 95 D HN 0.272 nan 8.370 nan 0.000 0.485 96 F N -0.991 118.882 119.950 -0.128 0.000 2.678 96 F HA 0.331 4.858 4.527 -0.000 0.000 0.305 96 F C 1.956 177.448 175.800 -0.515 0.000 1.090 96 F CA -0.068 57.760 58.000 -0.286 0.000 1.272 96 F CB 0.226 39.059 39.000 -0.278 0.000 1.060 96 F HN -0.003 nan 8.300 nan 0.000 0.576 97 G N -0.482 108.218 108.800 -0.166 0.000 2.176 97 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.253 97 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.253 97 G C 0.851 175.642 174.900 -0.181 0.000 0.979 97 G CA 0.366 45.354 45.100 -0.188 0.000 0.641 97 G HN 0.333 nan 8.290 nan 0.000 0.530 98 Y N -0.261 120.082 120.300 0.072 0.000 2.516 98 Y HA 0.463 5.013 4.550 -0.000 0.000 0.291 98 Y C 1.787 177.691 175.900 0.007 0.000 1.131 98 Y CA 0.420 58.543 58.100 0.039 0.000 1.281 98 Y CB 0.166 38.657 38.460 0.050 0.000 1.013 98 Y HN 0.316 nan 8.280 nan 0.000 0.554 99 L N 0.368 121.652 121.223 0.102 0.000 2.346 99 L HA 0.311 4.651 4.340 -0.000 0.000 0.274 99 L C -0.078 176.795 176.870 0.005 0.000 1.007 99 L CA -0.803 54.059 54.840 0.037 0.000 0.818 99 L CB 2.125 44.183 42.059 -0.001 0.000 1.284 99 L HN -0.022 nan 8.230 nan 0.000 0.424 100 E N 1.528 121.727 120.200 -0.001 0.000 2.383 100 E HA 0.014 4.364 4.350 -0.000 0.000 0.264 100 E C -0.281 176.309 176.600 -0.017 0.000 1.050 100 E CA 0.074 56.470 56.400 -0.006 0.000 0.896 100 E CB 0.844 30.543 29.700 -0.002 0.000 0.982 100 E HN 0.506 nan 8.360 nan 0.000 0.424 101 E N 0.991 121.185 120.200 -0.010 0.000 2.394 101 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 101 E C -0.013 176.599 176.600 0.020 0.000 1.044 101 E CA -0.155 56.240 56.400 -0.008 0.000 0.939 101 E CB 0.361 30.055 29.700 -0.011 0.000 1.089 101 E HN 0.477 nan 8.360 nan 0.000 0.456 102 T N -2.382 112.188 114.554 0.026 0.000 2.788 102 T HA 0.059 4.409 4.350 -0.000 0.000 0.287 102 T C 0.821 175.588 174.700 0.111 0.000 1.007 102 T CA -0.684 61.454 62.100 0.062 0.000 1.005 102 T CB 0.808 69.702 68.868 0.044 0.000 1.012 102 T HN -0.016 nan 8.240 nan 0.000 0.530 103 F N 1.239 121.176 119.950 -0.022 0.000 2.113 103 F HA 0.053 4.580 4.527 -0.000 0.000 0.297 103 F C 2.338 178.125 175.800 -0.022 0.000 1.103 103 F CA 1.412 59.399 58.000 -0.021 0.000 1.248 103 F CB -0.643 38.349 39.000 -0.013 0.000 0.999 103 F HN 0.603 nan 8.300 nan 0.000 0.475 104 E N 0.660 120.820 120.200 -0.066 0.000 2.049 104 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 104 E C 2.391 178.891 176.600 -0.166 0.000 1.007 104 E CA 1.515 57.820 56.400 -0.158 0.000 0.809 104 E CB -1.146 28.523 29.700 -0.052 0.000 0.749 104 E HN 0.430 nan 8.360 nan 0.000 0.450 105 A N 0.769 123.532 122.820 -0.095 0.000 2.019 105 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 105 A C 2.401 179.912 177.584 -0.122 0.000 1.164 105 A CA 1.808 53.792 52.037 -0.087 0.000 0.644 105 A CB -0.837 18.135 19.000 -0.047 0.000 0.805 105 A HN 0.329 nan 8.150 nan 0.000 0.449 106 G N -0.134 108.580 108.800 -0.144 0.000 2.404 106 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.214 106 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.214 106 G C 1.665 176.427 174.900 -0.230 0.000 1.189 106 G CA 0.952 45.956 45.100 -0.160 0.000 0.789 106 G HN 0.542 nan 8.290 nan 0.000 0.533 107 K N -0.015 120.179 120.400 -0.344 0.000 2.009 107 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 107 K C 2.589 179.054 176.600 -0.225 0.000 1.049 107 K CA 1.251 57.348 56.287 -0.318 0.000 0.929 107 K CB -0.215 32.046 32.500 -0.399 0.000 0.714 107 K HN 0.125 nan 8.250 nan 0.000 0.440 108 R N 1.013 121.399 120.500 -0.191 0.000 2.096 108 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 108 R C 2.513 178.722 176.300 -0.152 0.000 1.139 108 R CA 2.342 58.358 56.100 -0.140 0.000 0.952 108 R CB -0.208 30.028 30.300 -0.106 0.000 0.854 108 R HN 0.320 nan 8.270 nan 0.000 0.436 109 S N -0.429 115.173 115.700 -0.164 0.000 2.406 109 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 109 S C 2.124 176.567 174.600 -0.261 0.000 1.020 109 S CA 0.712 58.807 58.200 -0.174 0.000 0.965 109 S CB -0.094 63.018 63.200 -0.147 0.000 0.798 109 S HN 0.436 nan 8.310 nan 0.000 0.488 110 A N 2.227 124.853 122.820 -0.323 0.000 1.972 110 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 110 A C 2.239 179.324 177.584 -0.833 0.000 1.169 110 A CA 1.473 53.182 52.037 -0.546 0.000 0.635 110 A CB -0.483 18.257 19.000 -0.434 0.000 0.810 110 A HN 0.587 nan 8.150 nan 0.000 0.446 111 K N -0.457 119.677 120.400 -0.442 0.000 2.007 111 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 111 K C 1.764 178.274 176.600 -0.151 0.000 1.047 111 K CA 1.368 57.506 56.287 -0.248 0.000 0.937 111 K CB -0.340 32.111 32.500 -0.081 0.000 0.718 111 K HN 0.467 nan 8.250 nan 0.000 0.438 112 I N 1.254 121.743 120.570 -0.136 0.000 2.315 112 I HA -0.312 3.858 4.170 -0.000 0.000 0.251 112 I C 2.196 178.267 176.117 -0.077 0.000 1.125 112 I CA 0.991 62.245 61.300 -0.076 0.000 1.392 112 I CB -0.226 37.728 38.000 -0.077 0.000 1.065 112 I HN 0.105 nan 8.210 nan 0.000 0.424 113 S N 0.482 116.075 115.700 -0.178 0.000 2.356 113 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 113 S C 1.805 176.444 174.600 0.065 0.000 1.032 113 S CA 1.341 59.455 58.200 -0.144 0.000 1.005 113 S CB -0.265 62.755 63.200 -0.300 0.000 0.867 113 S HN 0.271 nan 8.310 nan 0.000 0.449 114 F N 1.342 121.329 119.950 0.061 0.000 2.102 114 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 114 F C 2.435 178.287 175.800 0.087 0.000 1.105 114 F CA -0.056 58.014 58.000 0.117 0.000 1.239 114 F CB -1.467 37.596 39.000 0.105 0.000 0.991 114 F HN 0.009 nan 8.300 nan 0.000 0.474 115 V N 0.609 120.667 119.914 0.239 0.000 2.237 115 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 115 V C 2.483 178.645 176.094 0.114 0.000 1.046 115 V CA 1.839 64.226 62.300 0.146 0.000 1.007 115 V CB -0.693 31.186 31.823 0.092 0.000 0.638 115 V HN 0.242 nan 8.190 nan 0.000 0.445 116 I N -0.104 120.516 120.570 0.083 0.000 2.300 116 I HA -0.315 3.855 4.170 -0.000 0.000 0.252 116 I C 2.448 178.619 176.117 0.091 0.000 1.119 116 I CA 1.987 63.326 61.300 0.064 0.000 1.384 116 I CB -0.637 37.380 38.000 0.028 0.000 1.062 116 I HN 0.358 nan 8.210 nan 0.000 0.426 117 T N 0.092 114.729 114.554 0.139 0.000 2.770 117 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 117 T C 2.019 176.809 174.700 0.149 0.000 1.039 117 T CA 1.040 63.240 62.100 0.167 0.000 1.142 117 T CB -0.138 68.906 68.868 0.294 0.000 0.868 117 T HN 0.093 nan 8.240 nan 0.000 0.435 118 V N 1.386 121.393 119.914 0.156 0.000 2.392 118 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 118 V C 2.613 178.784 176.094 0.128 0.000 1.059 118 V CA 1.333 63.718 62.300 0.142 0.000 1.051 118 V CB -0.592 31.308 31.823 0.129 0.000 0.658 118 V HN 0.305 nan 8.190 nan 0.000 0.455 119 V N -0.307 119.670 119.914 0.105 0.000 2.343 119 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 119 V C 2.252 178.400 176.094 0.091 0.000 1.051 119 V CA 1.955 64.307 62.300 0.086 0.000 1.036 119 V CB -0.457 31.406 31.823 0.066 0.000 0.654 119 V HN 0.455 nan 8.190 nan 0.000 0.451 120 L N -0.387 120.890 121.223 0.091 0.000 2.093 120 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 120 L C 2.691 179.629 176.870 0.114 0.000 1.085 120 L CA 1.746 56.638 54.840 0.086 0.000 0.755 120 L CB -0.720 41.381 42.059 0.070 0.000 0.904 120 L HN 0.368 nan 8.230 nan 0.000 0.435 121 S N 0.112 115.894 115.700 0.137 0.000 2.383 121 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 121 S C 1.963 176.784 174.600 0.367 0.000 1.030 121 S CA 1.111 59.440 58.200 0.215 0.000 1.002 121 S CB -0.115 63.223 63.200 0.229 0.000 0.829 121 S HN 0.268 nan 8.310 nan 0.000 0.467 122 L N 0.835 122.203 121.223 0.242 0.000 1.988 122 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 122 L C 2.378 179.338 176.870 0.151 0.000 1.071 122 L CA 1.264 56.211 54.840 0.178 0.000 0.744 122 L CB -0.819 41.301 42.059 0.101 0.000 0.893 122 L HN 0.310 nan 8.230 nan 0.000 0.433 123 L N -0.044 121.250 121.223 0.118 0.000 2.357 123 L HA -0.246 4.094 4.340 -0.000 0.000 0.220 123 L C 2.688 179.636 176.870 0.130 0.000 1.123 123 L CA 0.912 55.812 54.840 0.100 0.000 0.782 123 L CB -0.781 41.325 42.059 0.078 0.000 0.910 123 L HN 0.306 nan 8.230 nan 0.000 0.442 124 A N 0.133 123.063 122.820 0.184 0.000 1.878 124 A HA 0.033 4.352 4.320 -0.000 0.000 0.213 124 A C 2.453 180.215 177.584 0.298 0.000 1.192 124 A CA 1.156 53.325 52.037 0.220 0.000 0.619 124 A CB -1.069 18.059 19.000 0.214 0.000 0.837 124 A HN 0.374 nan 8.150 nan 0.000 0.446 125 G N -0.360 108.659 108.800 0.366 0.000 2.440 125 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 125 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 125 G C 1.499 176.523 174.900 0.207 0.000 1.154 125 G CA 1.277 46.523 45.100 0.243 0.000 0.767 125 G HN 0.295 nan 8.290 nan 0.000 0.552 126 V N 0.520 120.519 119.914 0.141 0.000 2.469 126 V HA -0.083 4.037 4.120 -0.000 0.000 0.251 126 V C 2.668 178.855 176.094 0.154 0.000 1.064 126 V CA 1.534 63.903 62.300 0.115 0.000 1.066 126 V CB -0.167 31.690 31.823 0.056 0.000 0.667 126 V HN 0.396 nan 8.190 nan 0.000 0.461 127 L N -0.778 120.535 121.223 0.151 0.000 2.395 127 L HA -0.021 4.319 4.340 -0.000 0.000 0.218 127 L C 1.767 178.725 176.870 0.147 0.000 1.130 127 L CA 0.845 55.765 54.840 0.132 0.000 0.826 127 L CB 0.236 42.361 42.059 0.110 0.000 0.941 127 L HN 0.203 nan 8.230 nan 0.000 0.451 128 V N -2.432 117.597 119.914 0.192 0.000 3.645 128 V HA 0.018 4.138 4.120 -0.000 0.000 0.275 128 V C 0.629 176.841 176.094 0.196 0.000 1.356 128 V CA -0.295 62.110 62.300 0.176 0.000 1.051 128 V CB -0.254 31.687 31.823 0.196 0.000 0.828 128 V HN 0.344 nan 8.190 nan 0.000 0.441 129 W N 0.000 121.335 121.300 0.058 0.000 2.388 129 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 129 W CA 0.000 57.370 57.345 0.042 0.000 1.226 129 W CB 0.000 29.470 29.460 0.017 0.000 1.126 129 W HN 0.000 nan 8.180 nan 0.000 0.535