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 2f8a_1_B DATA FIRST_RESID 12 DATA SEQUENCE QSVYAFSARP LAGGEPVSLG SLRGKVLLIE NVASLGGTTV RDYTQMNELQ DATA SEQUENCE RRLGPRGLVV LGFPCNQFGH QENAKNEEIL NSLKYVRPGG GFEPNFMLFE DATA SEQUENCE KCEVNGAGAH PLFAFLREAL PAPSDDATAL MTDPKLITWS PVCRNDVAWN DATA SEQUENCE FEKFLVGPDG VPLRRYSRRF QTIDIEPDIE ALLS 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.101 176.000 0.168 0.000 1.003 12 Q CA 0.000 55.889 55.803 0.143 0.000 1.022 12 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 13 S N -0.734 114.923 115.700 -0.071 0.000 2.638 13 S HA 0.657 5.130 4.470 0.006 0.000 0.302 13 S C 1.164 175.534 174.600 -0.384 0.000 1.096 13 S CA 0.167 58.243 58.200 -0.205 0.000 0.953 13 S CB 1.705 64.683 63.200 -0.370 0.000 1.107 13 S HN 1.458 nan 8.310 nan 0.000 0.503 14 V N -0.501 119.231 119.914 -0.303 0.000 3.380 14 V HA 0.115 4.239 4.120 0.006 0.000 0.268 14 V C 1.211 177.279 176.094 -0.044 0.000 1.168 14 V CA 0.698 62.952 62.300 -0.077 0.000 1.156 14 V CB -1.793 30.028 31.823 -0.003 0.000 0.785 14 V HN 0.836 nan 8.190 nan 0.000 0.487 15 Y N 1.497 121.745 120.300 -0.088 0.000 2.571 15 Y HA 0.364 4.918 4.550 0.006 0.000 0.294 15 Y C 2.561 178.323 175.900 -0.229 0.000 1.141 15 Y CA 0.064 58.102 58.100 -0.103 0.000 1.308 15 Y CB -1.123 37.291 38.460 -0.077 0.000 1.002 15 Y HN 0.368 nan 8.280 nan 0.000 0.551 16 A N -0.605 121.987 122.820 -0.380 0.000 2.119 16 A HA 0.033 4.356 4.320 0.006 0.000 0.217 16 A C 0.290 177.436 177.584 -0.731 0.000 1.153 16 A CA 0.553 52.185 52.037 -0.675 0.000 0.692 16 A CB -0.758 17.577 19.000 -1.108 0.000 0.799 16 A HN 0.158 nan 8.150 nan 0.000 0.458 17 F N -0.373 119.531 119.950 -0.076 0.000 2.483 17 F HA 0.573 5.104 4.527 0.006 0.000 0.329 17 F C 0.718 176.528 175.800 0.017 0.000 1.064 17 F CA -0.477 57.502 58.000 -0.035 0.000 0.986 17 F CB 1.738 40.705 39.000 -0.055 0.000 1.218 17 F HN 0.041 nan 8.300 nan 0.000 0.484 18 S N 0.568 116.423 115.700 0.258 0.000 2.627 18 S HA 0.984 5.458 4.470 0.006 0.000 0.283 18 S C -1.175 173.543 174.600 0.196 0.000 1.127 18 S CA -0.722 57.576 58.200 0.163 0.000 0.863 18 S CB 1.986 65.255 63.200 0.116 0.000 1.121 18 S HN 1.157 nan 8.310 nan 0.000 0.479 19 A N 1.099 123.958 122.820 0.064 0.000 2.594 19 A HA 0.790 5.113 4.320 0.006 0.000 0.295 19 A C -1.009 176.692 177.584 0.194 0.000 1.071 19 A CA -1.014 51.051 52.037 0.047 0.000 0.685 19 A CB 1.318 20.059 19.000 -0.432 0.000 1.285 19 A HN 0.799 nan 8.150 nan 0.000 0.405 20 R N 1.103 121.765 120.500 0.269 0.000 2.308 20 R HA 0.434 4.777 4.340 0.006 0.000 0.305 20 R C -2.600 173.923 176.300 0.372 0.000 1.053 20 R CA -1.565 54.699 56.100 0.273 0.000 0.957 20 R CB 0.782 31.191 30.300 0.181 0.000 1.022 20 R HN 0.415 nan 8.270 nan 0.000 0.461 21 P HA -0.097 nan 4.420 nan 0.000 0.268 21 P C 0.655 177.971 177.300 0.028 0.000 1.208 21 P CA -0.170 62.955 63.100 0.043 0.000 0.777 21 P CB 0.525 32.208 31.700 -0.028 0.000 0.875 22 L N 3.461 124.652 121.223 -0.054 0.000 2.081 22 L HA -0.231 4.113 4.340 0.006 0.000 0.212 22 L C 2.011 178.878 176.870 -0.005 0.000 1.080 22 L CA 2.419 57.247 54.840 -0.019 0.000 0.754 22 L CB -1.441 40.581 42.059 -0.061 0.000 0.893 22 L HN 0.432 nan 8.230 nan 0.000 0.433 23 A N -1.207 121.599 122.820 -0.023 0.000 2.168 23 A HA 0.435 4.759 4.320 0.006 0.000 0.215 23 A C 1.307 178.896 177.584 0.009 0.000 1.152 23 A CA 0.839 52.869 52.037 -0.011 0.000 0.716 23 A CB -1.082 17.902 19.000 -0.026 0.000 0.794 23 A HN 0.851 nan 8.150 nan 0.000 0.465 24 G N -2.986 105.829 108.800 0.025 0.000 2.631 24 G HA2 0.469 4.433 3.960 0.006 0.000 0.504 24 G HA3 0.469 4.433 3.960 0.006 0.000 0.504 24 G C 0.679 175.603 174.900 0.040 0.000 1.306 24 G CA -0.022 45.102 45.100 0.040 0.000 0.897 24 G HN 2.480 nan 8.290 nan 0.000 0.520 25 G N -1.478 107.348 108.800 0.044 0.000 2.500 25 G HA2 0.379 4.343 3.960 0.006 0.000 0.209 25 G HA3 0.379 4.343 3.960 0.006 0.000 0.209 25 G C -0.328 174.606 174.900 0.056 0.000 1.283 25 G CA 0.486 45.611 45.100 0.041 0.000 0.960 25 G HN 1.468 nan 8.290 nan 0.000 0.528 26 E N 1.481 121.712 120.200 0.052 0.000 2.373 26 E HA 0.405 4.758 4.350 0.006 0.000 0.267 26 E C -1.831 174.820 176.600 0.086 0.000 1.032 26 E CA -1.174 55.262 56.400 0.059 0.000 0.889 26 E CB 0.306 30.034 29.700 0.046 0.000 0.984 26 E HN 0.292 nan 8.360 nan 0.000 0.425 27 P HA -0.019 nan 4.420 nan 0.000 0.267 27 P C -0.593 176.783 177.300 0.127 0.000 1.200 27 P CA -0.012 63.162 63.100 0.124 0.000 0.772 27 P CB 0.488 32.252 31.700 0.105 0.000 0.855 28 V N 2.555 122.578 119.914 0.182 0.000 2.383 28 V HA 0.202 4.326 4.120 0.006 0.000 0.275 28 V C 0.658 176.842 176.094 0.149 0.000 1.036 28 V CA -0.253 62.157 62.300 0.183 0.000 0.889 28 V CB 1.179 33.179 31.823 0.295 0.000 0.985 28 V HN 0.571 nan 8.190 nan 0.000 0.459 29 S N 4.448 120.212 115.700 0.107 0.000 2.548 29 S HA 0.317 4.790 4.470 0.006 0.000 0.277 29 S C 1.118 175.789 174.600 0.118 0.000 1.315 29 S CA -0.609 57.646 58.200 0.091 0.000 1.050 29 S CB 0.506 63.734 63.200 0.047 0.000 0.918 29 S HN 0.619 nan 8.310 nan 0.000 0.497 30 L N 4.553 125.867 121.223 0.152 0.000 2.362 30 L HA 0.026 4.369 4.340 0.006 0.000 0.219 30 L C 2.563 179.571 176.870 0.230 0.000 1.134 30 L CA 1.009 55.980 54.840 0.219 0.000 0.807 30 L CB -0.898 41.313 42.059 0.254 0.000 0.927 30 L HN 0.892 nan 8.230 nan 0.000 0.447 31 G N -0.875 107.993 108.800 0.114 0.000 2.498 31 G HA2 -0.191 3.772 3.960 0.006 0.000 0.219 31 G HA3 -0.191 3.772 3.960 0.006 0.000 0.219 31 G C 1.597 176.385 174.900 -0.187 0.000 1.119 31 G CA 0.630 45.640 45.100 -0.150 0.000 0.766 31 G HN 0.347 nan 8.290 nan 0.000 0.552 32 S N -0.022 115.651 115.700 -0.045 0.000 2.555 32 S HA 0.129 4.602 4.470 0.006 0.000 0.230 32 S C 1.504 176.090 174.600 -0.022 0.000 0.978 32 S CA 0.265 58.447 58.200 -0.030 0.000 0.934 32 S CB -0.032 63.182 63.200 0.023 0.000 0.766 32 S HN 0.347 nan 8.310 nan 0.000 0.533 33 L N 0.978 122.196 121.223 -0.009 0.000 2.965 33 L HA 0.281 4.625 4.340 0.006 0.000 0.254 33 L C 0.276 177.153 176.870 0.012 0.000 1.220 33 L CA -0.270 54.599 54.840 0.049 0.000 1.023 33 L CB 0.038 42.188 42.059 0.152 0.000 1.355 33 L HN -0.012 nan 8.230 nan 0.000 0.545 34 R N 0.742 121.113 120.500 -0.216 0.000 2.570 34 R HA 0.246 4.590 4.340 0.006 0.000 0.277 34 R C 1.250 177.524 176.300 -0.044 0.000 1.039 34 R CA 0.932 56.849 56.100 -0.305 0.000 1.065 34 R CB 0.301 30.282 30.300 -0.531 0.000 0.964 34 R HN 0.358 nan 8.270 nan 0.000 0.428 35 G N 1.635 110.478 108.800 0.071 0.000 2.217 35 G HA2 -0.228 3.735 3.960 0.006 0.000 0.246 35 G HA3 -0.228 3.735 3.960 0.006 0.000 0.246 35 G C -0.056 174.892 174.900 0.080 0.000 0.990 35 G CA -0.192 44.948 45.100 0.067 0.000 0.627 35 G HN 0.421 nan 8.290 nan 0.000 0.522 36 K N 0.660 121.120 120.400 0.100 0.000 2.098 36 K HA 0.634 4.957 4.320 0.006 0.000 0.261 36 K C 0.369 177.036 176.600 0.112 0.000 0.987 36 K CA -0.627 55.718 56.287 0.096 0.000 0.916 36 K CB 2.209 34.767 32.500 0.097 0.000 1.039 36 K HN 0.112 nan 8.250 nan 0.000 0.455 37 V N 3.879 123.846 119.914 0.089 0.000 2.530 37 V HA 0.221 4.345 4.120 0.006 0.000 0.282 37 V C 0.308 176.457 176.094 0.092 0.000 1.048 37 V CA -0.539 61.812 62.300 0.085 0.000 0.997 37 V CB 0.458 32.320 31.823 0.066 0.000 0.987 37 V HN 0.444 nan 8.190 nan 0.000 0.477 38 L N 5.769 127.053 121.223 0.101 0.000 2.329 38 L HA 0.594 4.938 4.340 0.006 0.000 0.279 38 L C -0.674 176.256 176.870 0.101 0.000 1.014 38 L CA -0.708 54.199 54.840 0.111 0.000 0.814 38 L CB 1.682 43.821 42.059 0.134 0.000 1.257 38 L HN 0.446 nan 8.230 nan 0.000 0.424 39 L N 4.949 126.225 121.223 0.088 0.000 2.316 39 L HA 0.570 4.914 4.340 0.006 0.000 0.280 39 L C -0.738 176.203 176.870 0.119 0.000 1.006 39 L CA 0.054 54.943 54.840 0.081 0.000 0.836 39 L CB 1.063 43.127 42.059 0.010 0.000 1.221 39 L HN 0.407 nan 8.230 nan 0.000 0.418 40 I N 4.775 125.461 120.570 0.192 0.000 2.354 40 I HA 0.438 4.611 4.170 0.006 0.000 0.292 40 I C -0.298 176.032 176.117 0.356 0.000 0.989 40 I CA -0.382 61.085 61.300 0.278 0.000 1.188 40 I CB 1.402 39.498 38.000 0.159 0.000 1.342 40 I HN 0.579 nan 8.210 nan 0.000 0.457 41 E N 5.479 125.906 120.200 0.379 0.000 2.293 41 E HA 0.258 4.612 4.350 0.006 0.000 0.270 41 E C -1.209 175.610 176.600 0.366 0.000 0.879 41 E CA -0.999 55.604 56.400 0.339 0.000 0.756 41 E CB 2.126 31.952 29.700 0.210 0.000 1.208 41 E HN 0.551 nan 8.360 nan 0.000 0.428 42 N N 1.375 120.206 118.700 0.219 0.000 2.488 42 N HA 0.207 4.951 4.740 0.006 0.000 0.274 42 N C -0.154 175.142 175.510 -0.357 0.000 1.111 42 N CA -0.288 52.743 53.050 -0.032 0.000 0.974 42 N CB 1.534 39.896 38.487 -0.208 0.000 1.089 42 N HN 0.268 nan 8.380 nan 0.000 0.465 43 V N -1.759 117.930 119.914 -0.375 0.000 3.113 43 V HA 1.029 5.153 4.120 0.006 0.000 0.316 43 V C -0.354 175.466 176.094 -0.458 0.000 1.125 43 V CA -1.072 60.775 62.300 -0.755 0.000 1.026 43 V CB 1.136 32.815 31.823 -0.239 0.000 1.080 43 V HN 1.076 nan 8.190 nan 0.000 0.444 44 A N 0.988 123.609 122.820 -0.332 0.000 2.594 44 A HA 0.737 5.060 4.320 0.006 0.000 0.295 44 A C 0.195 177.950 177.584 0.285 0.000 1.071 44 A CA 0.118 52.158 52.037 0.006 0.000 0.685 44 A CB 1.484 20.445 19.000 -0.066 0.000 1.285 44 A HN 1.047 nan 8.150 nan 0.000 0.405 45 S N 0.116 115.935 115.700 0.197 0.000 2.486 45 S HA 0.180 4.654 4.470 0.006 0.000 0.220 45 S C 0.529 175.214 174.600 0.141 0.000 1.011 45 S CA 0.680 58.981 58.200 0.169 0.000 0.921 45 S CB -0.166 63.085 63.200 0.084 0.000 0.785 45 S HN 0.511 nan 8.310 nan 0.000 0.517 46 L N 1.798 123.106 121.223 0.142 0.000 2.960 46 L HA 0.446 4.790 4.340 0.006 0.000 0.274 46 L C 0.411 177.380 176.870 0.165 0.000 1.327 46 L CA -0.608 54.309 54.840 0.129 0.000 0.860 46 L CB 0.750 42.869 42.059 0.100 0.000 1.239 46 L HN 0.155 nan 8.230 nan 0.000 0.551 47 G N -1.280 107.655 108.800 0.224 0.000 2.471 47 G HA2 0.439 4.402 3.960 0.006 0.000 0.332 47 G HA3 0.439 4.402 3.960 0.006 0.000 0.332 47 G C 0.878 175.925 174.900 0.245 0.000 1.176 47 G CA -0.015 45.253 45.100 0.281 0.000 0.949 47 G HN 0.234 nan 8.290 nan 0.000 0.488 48 G N -1.103 107.861 108.800 0.273 0.000 2.470 48 G HA2 -0.017 3.946 3.960 0.006 0.000 0.220 48 G HA3 -0.017 3.946 3.960 0.006 0.000 0.220 48 G C 1.330 176.293 174.900 0.106 0.000 1.121 48 G CA 1.809 47.015 45.100 0.176 0.000 0.766 48 G HN 1.065 nan 8.290 nan 0.000 0.553 49 T N -3.728 110.892 114.554 0.111 0.000 3.132 49 T HA 0.205 4.558 4.350 0.006 0.000 0.274 49 T C 1.872 176.388 174.700 -0.307 0.000 1.011 49 T CA 0.783 62.830 62.100 -0.089 0.000 0.899 49 T CB 0.243 69.038 68.868 -0.121 0.000 1.089 49 T HN -0.029 nan 8.240 nan 0.000 0.543 50 T N 2.256 116.783 114.554 -0.046 0.000 2.635 50 T HA -0.129 4.225 4.350 0.006 0.000 0.267 50 T C 1.973 176.647 174.700 -0.044 0.000 1.040 50 T CA 1.802 63.941 62.100 0.065 0.000 1.156 50 T CB -0.477 68.538 68.868 0.244 0.000 0.863 50 T HN 0.309 nan 8.240 nan 0.000 0.430 51 V N 1.042 120.903 119.914 -0.089 0.000 2.307 51 V HA -0.122 4.002 4.120 0.006 0.000 0.245 51 V C 2.586 178.593 176.094 -0.144 0.000 1.045 51 V CA 1.730 63.945 62.300 -0.143 0.000 1.024 51 V CB -0.594 31.160 31.823 -0.116 0.000 0.651 51 V HN 0.338 nan 8.190 nan 0.000 0.449 52 R N -0.022 120.387 120.500 -0.152 0.000 2.073 52 R HA -0.185 4.159 4.340 0.006 0.000 0.234 52 R C 2.111 178.299 176.300 -0.187 0.000 1.134 52 R CA 2.107 58.119 56.100 -0.147 0.000 0.952 52 R CB -0.324 29.892 30.300 -0.140 0.000 0.850 52 R HN 0.527 nan 8.270 nan 0.000 0.433 53 D N -0.839 119.347 120.400 -0.357 0.000 2.123 53 D HA -0.147 4.497 4.640 0.006 0.000 0.200 53 D C 1.751 177.926 176.300 -0.208 0.000 0.976 53 D CA 1.134 54.883 54.000 -0.419 0.000 0.831 53 D CB -0.185 40.031 40.800 -0.975 0.000 0.974 53 D HN 0.265 nan 8.370 nan 0.000 0.469 54 Y N 1.522 121.726 120.300 -0.160 0.000 2.200 54 Y HA -0.166 4.388 4.550 0.007 0.000 0.290 54 Y C 2.710 178.709 175.900 0.165 0.000 1.137 54 Y CA 1.266 59.423 58.100 0.095 0.000 1.163 54 Y CB -0.508 37.912 38.460 -0.068 0.000 0.988 54 Y HN -0.069 nan 8.280 nan 0.000 0.518 55 T N -0.348 114.289 114.554 0.138 0.000 2.708 55 T HA -0.232 4.122 4.350 0.006 0.000 0.266 55 T C 1.749 176.537 174.700 0.148 0.000 1.037 55 T CA 1.745 63.949 62.100 0.173 0.000 1.146 55 T CB -0.266 68.628 68.868 0.043 0.000 0.865 55 T HN 0.413 nan 8.240 nan 0.000 0.435 56 Q N 0.068 119.897 119.800 0.049 0.000 2.123 56 Q HA 0.100 4.444 4.340 0.006 0.000 0.199 56 Q C 2.420 178.425 176.000 0.008 0.000 0.966 56 Q CA 0.979 56.787 55.803 0.008 0.000 0.845 56 Q CB -0.226 28.482 28.738 -0.050 0.000 0.907 56 Q HN 0.505 nan 8.270 nan 0.000 0.439 57 M N 0.423 120.020 119.600 -0.006 0.000 2.086 57 M HA -0.179 4.305 4.480 0.006 0.000 0.261 57 M C 1.604 177.930 176.300 0.042 0.000 1.067 57 M CA 1.176 56.407 55.300 -0.115 0.000 1.116 57 M CB -0.277 32.087 32.600 -0.394 0.000 1.348 57 M HN 0.172 nan 8.290 nan 0.000 0.407 58 N N 0.396 119.273 118.700 0.296 0.000 2.104 58 N HA -0.201 4.543 4.740 0.006 0.000 0.190 58 N C 1.522 177.129 175.510 0.162 0.000 1.024 58 N CA 1.381 54.622 53.050 0.319 0.000 0.853 58 N CB -0.277 38.422 38.487 0.354 0.000 1.008 58 N HN 0.427 nan 8.380 nan 0.000 0.424 59 E N 0.362 120.633 120.200 0.119 0.000 2.047 59 E HA -0.108 4.246 4.350 0.006 0.000 0.191 59 E C 1.866 178.492 176.600 0.043 0.000 0.987 59 E CA 0.721 57.163 56.400 0.069 0.000 0.799 59 E CB -0.083 29.647 29.700 0.049 0.000 0.752 59 E HN 0.285 nan 8.360 nan 0.000 0.449 60 L N 0.539 121.776 121.223 0.023 0.000 2.046 60 L HA -0.204 4.139 4.340 0.006 0.000 0.208 60 L C 2.842 179.723 176.870 0.019 0.000 1.077 60 L CA 1.315 56.158 54.840 0.005 0.000 0.747 60 L CB -0.431 41.612 42.059 -0.027 0.000 0.896 60 L HN 0.240 nan 8.230 nan 0.000 0.432 61 Q N 0.537 120.359 119.800 0.037 0.000 2.084 61 Q HA -0.227 4.116 4.340 0.006 0.000 0.202 61 Q C 2.235 178.272 176.000 0.062 0.000 0.978 61 Q CA 1.644 57.485 55.803 0.063 0.000 0.844 61 Q CB -0.135 28.684 28.738 0.135 0.000 0.898 61 Q HN 0.258 nan 8.270 nan 0.000 0.426 62 R N -0.608 119.930 120.500 0.062 0.000 2.066 62 R HA -0.054 4.290 4.340 0.006 0.000 0.232 62 R C 2.392 178.711 176.300 0.032 0.000 1.131 62 R CA 1.378 57.505 56.100 0.045 0.000 0.955 62 R CB -0.134 30.192 30.300 0.044 0.000 0.851 62 R HN 0.160 nan 8.270 nan 0.000 0.432 63 R N 0.013 120.530 120.500 0.029 0.000 2.075 63 R HA 0.018 4.361 4.340 0.006 0.000 0.226 63 R C 1.825 178.137 176.300 0.021 0.000 1.114 63 R CA 1.133 57.246 56.100 0.021 0.000 0.972 63 R CB 0.110 30.421 30.300 0.018 0.000 0.869 63 R HN 0.286 nan 8.270 nan 0.000 0.437 64 L N -1.356 119.880 121.223 0.022 0.000 2.638 64 L HA 0.248 4.591 4.340 0.006 0.000 0.232 64 L C 2.164 179.051 176.870 0.028 0.000 1.099 64 L CA 0.193 55.047 54.840 0.022 0.000 0.883 64 L CB 0.246 42.316 42.059 0.019 0.000 1.136 64 L HN 0.273 nan 8.230 nan 0.000 0.492 65 G N 2.156 110.976 108.800 0.033 0.000 2.476 65 G HA2 -0.214 3.749 3.960 0.006 0.000 0.218 65 G HA3 -0.214 3.749 3.960 0.006 0.000 0.218 65 G C -0.667 174.252 174.900 0.032 0.000 1.164 65 G CA 0.886 46.008 45.100 0.038 0.000 0.768 65 G HN 0.296 nan 8.290 nan 0.000 0.560 66 P HA 0.002 nan 4.420 nan 0.000 0.225 66 P C 1.598 178.911 177.300 0.022 0.000 1.148 66 P CA 0.815 63.928 63.100 0.022 0.000 0.779 66 P CB 0.070 31.781 31.700 0.018 0.000 0.780 67 R N -2.084 118.430 120.500 0.024 0.000 2.334 67 R HA 0.345 4.689 4.340 0.006 0.000 0.216 67 R C 1.095 177.412 176.300 0.029 0.000 0.905 67 R CA 0.705 56.819 56.100 0.024 0.000 1.064 67 R CB 0.102 30.416 30.300 0.022 0.000 1.046 67 R HN 0.174 nan 8.270 nan 0.000 0.508 68 G N 0.731 109.551 108.800 0.033 0.000 2.198 68 G HA2 -0.181 3.782 3.960 0.006 0.000 0.156 68 G HA3 -0.181 3.782 3.960 0.006 0.000 0.156 68 G C -0.507 174.423 174.900 0.049 0.000 1.012 68 G CA -0.710 44.414 45.100 0.041 0.000 0.692 68 G HN 0.116 nan 8.290 nan 0.000 0.492 69 L N 1.935 123.184 121.223 0.045 0.000 2.305 69 L HA 0.761 5.105 4.340 0.006 0.000 0.281 69 L C -0.008 176.896 176.870 0.057 0.000 1.085 69 L CA -0.677 54.192 54.840 0.048 0.000 0.813 69 L CB 1.679 43.758 42.059 0.034 0.000 1.157 69 L HN 0.058 nan 8.230 nan 0.000 0.436 70 V N 5.972 125.929 119.914 0.071 0.000 2.444 70 V HA 0.429 4.552 4.120 0.006 0.000 0.294 70 V C -0.311 175.831 176.094 0.079 0.000 1.022 70 V CA -0.771 61.581 62.300 0.087 0.000 0.850 70 V CB 1.758 33.648 31.823 0.112 0.000 0.992 70 V HN 0.538 nan 8.190 nan 0.000 0.426 71 V N 6.644 126.587 119.914 0.049 0.000 2.509 71 V HA 0.506 4.630 4.120 0.006 0.000 0.284 71 V C -0.150 175.983 176.094 0.065 0.000 1.047 71 V CA -0.385 61.887 62.300 -0.046 0.000 0.952 71 V CB 1.475 33.110 31.823 -0.314 0.000 0.988 71 V HN 0.631 nan 8.190 nan 0.000 0.469 72 L N 4.163 125.458 121.223 0.120 0.000 2.381 72 L HA 0.783 5.127 4.340 0.006 0.000 0.274 72 L C 0.338 177.377 176.870 0.281 0.000 0.988 72 L CA -0.394 54.614 54.840 0.279 0.000 0.824 72 L CB 2.089 44.433 42.059 0.475 0.000 1.263 72 L HN 0.761 nan 8.230 nan 0.000 0.410 73 G N 1.842 110.791 108.800 0.249 0.000 2.461 73 G HA2 0.698 4.662 3.960 0.006 0.000 0.323 73 G HA3 0.698 4.662 3.960 0.006 0.000 0.323 73 G C -1.403 173.527 174.900 0.051 0.000 1.229 73 G CA -0.254 45.007 45.100 0.267 0.000 0.941 73 G HN 0.323 nan 8.290 nan 0.000 0.477 74 F N 2.543 122.648 119.950 0.258 0.000 2.434 74 F HA 0.345 4.876 4.527 0.006 0.000 0.367 74 F C -2.079 173.742 175.800 0.035 0.000 1.093 74 F CA -2.036 56.082 58.000 0.197 0.000 1.085 74 F CB 2.581 41.697 39.000 0.193 0.000 1.322 74 F HN 0.192 nan 8.300 nan 0.000 0.452 75 P HA 0.013 nan 4.420 nan 0.000 0.265 75 P C -0.719 176.591 177.300 0.018 0.000 1.193 75 P CA -0.003 63.138 63.100 0.068 0.000 0.765 75 P CB 0.716 32.466 31.700 0.083 0.000 0.823 76 C N 3.828 123.100 119.300 -0.047 0.000 2.811 76 C HA 0.394 4.858 4.460 0.006 0.000 0.352 76 C C 0.651 175.572 174.990 -0.115 0.000 1.098 76 C CA -0.399 58.559 59.018 -0.100 0.000 1.295 76 C CB 0.639 28.291 27.740 -0.146 0.000 1.758 76 C HN 0.540 nan 8.230 nan 0.000 0.488 77 N N 1.888 120.501 118.700 -0.145 0.000 2.251 77 N HA 0.168 4.912 4.740 0.006 0.000 0.217 77 N C 1.160 176.491 175.510 -0.299 0.000 1.124 77 N CA 0.246 53.212 53.050 -0.139 0.000 0.843 77 N CB 0.183 38.649 38.487 -0.035 0.000 1.024 77 N HN 0.831 nan 8.380 nan 0.000 0.501 78 Q N -0.903 118.559 119.800 -0.562 0.000 2.444 78 Q HA 0.113 4.457 4.340 0.006 0.000 0.206 78 Q C -0.663 174.712 176.000 -1.042 0.000 0.948 78 Q CA 0.538 55.827 55.803 -0.858 0.000 0.946 78 Q CB 0.305 28.353 28.738 -1.151 0.000 1.027 78 Q HN 0.277 nan 8.270 nan 0.000 0.513 79 F N 0.009 119.739 119.950 -0.367 0.000 2.443 79 F HA 0.387 4.917 4.527 0.006 0.000 0.369 79 F C 0.817 176.198 175.800 -0.698 0.000 1.090 79 F CA -0.850 56.759 58.000 -0.652 0.000 1.129 79 F CB 1.257 39.592 39.000 -1.109 0.000 1.367 79 F HN 0.009 nan 8.300 nan 0.000 0.465 80 G N 1.672 110.388 108.800 -0.140 0.000 2.198 80 G HA2 -0.370 3.594 3.960 0.006 0.000 0.260 80 G HA3 -0.370 3.594 3.960 0.006 0.000 0.260 80 G C 0.097 175.057 174.900 0.100 0.000 1.025 80 G CA 0.275 45.442 45.100 0.112 0.000 0.769 80 G HN 1.000 nan 8.290 nan 0.000 0.507 81 H N -1.830 117.228 119.070 -0.020 0.000 2.527 81 H HA -0.186 4.373 4.556 0.006 0.000 0.321 81 H C 1.472 176.793 175.328 -0.011 0.000 1.092 81 H CA 1.409 57.441 56.048 -0.026 0.000 1.118 81 H CB -1.120 28.644 29.762 0.004 0.000 1.536 81 H HN 0.711 nan 8.280 nan 0.000 0.407 82 Q N 0.087 119.907 119.800 0.032 0.000 2.280 82 Q HA 0.051 4.394 4.340 0.006 0.000 0.202 82 Q C 0.525 176.551 176.000 0.042 0.000 0.903 82 Q CA 0.269 56.100 55.803 0.046 0.000 0.948 82 Q CB 0.633 29.384 28.738 0.021 0.000 1.058 82 Q HN 0.408 nan 8.270 nan 0.000 0.493 83 E N 0.100 120.318 120.200 0.030 0.000 4.052 83 E HA 0.140 4.493 4.350 0.006 0.000 0.219 83 E C 0.034 176.661 176.600 0.044 0.000 1.166 83 E CA -0.037 56.384 56.400 0.035 0.000 1.338 83 E CB -0.140 29.566 29.700 0.010 0.000 1.212 83 E HN 0.044 nan 8.360 nan 0.000 0.432 84 N N 0.376 119.110 118.700 0.057 0.000 2.409 84 N HA 0.026 4.770 4.740 0.006 0.000 0.179 84 N C 0.347 175.879 175.510 0.036 0.000 1.032 84 N CA 0.645 53.724 53.050 0.049 0.000 0.898 84 N CB 0.156 38.667 38.487 0.041 0.000 0.971 84 N HN 0.385 nan 8.380 nan 0.000 0.441 85 A N 1.346 124.189 122.820 0.038 0.000 2.445 85 A HA 0.125 4.448 4.320 0.006 0.000 0.242 85 A C 0.518 178.122 177.584 0.032 0.000 1.075 85 A CA -0.104 51.953 52.037 0.034 0.000 0.777 85 A CB 0.421 19.444 19.000 0.038 0.000 1.013 85 A HN 0.131 nan 8.150 nan 0.000 0.493 86 K N 1.064 121.481 120.400 0.028 0.000 2.230 86 K HA 0.038 4.362 4.320 0.006 0.000 0.253 86 K C 0.706 177.324 176.600 0.030 0.000 1.008 86 K CA -0.482 55.822 56.287 0.028 0.000 0.910 86 K CB 0.267 32.781 32.500 0.023 0.000 0.994 86 K HN 0.690 nan 8.250 nan 0.000 0.495 87 N N 2.040 120.759 118.700 0.032 0.000 2.091 87 N HA -0.187 4.557 4.740 0.006 0.000 0.193 87 N C 1.047 176.571 175.510 0.023 0.000 1.021 87 N CA 1.436 54.505 53.050 0.032 0.000 0.862 87 N CB -0.067 38.442 38.487 0.037 0.000 1.018 87 N HN 0.550 nan 8.380 nan 0.000 0.429 88 E N 0.563 120.776 120.200 0.021 0.000 2.502 88 E HA -0.016 4.338 4.350 0.006 0.000 0.194 88 E C 0.628 177.240 176.600 0.020 0.000 1.062 88 E CA 0.387 56.797 56.400 0.017 0.000 0.867 88 E CB -0.229 29.479 29.700 0.014 0.000 0.888 88 E HN 0.513 nan 8.360 nan 0.000 0.510 89 E N 0.219 120.434 120.200 0.024 0.000 2.431 89 E HA 0.208 4.562 4.350 0.006 0.000 0.200 89 E C 1.880 178.501 176.600 0.035 0.000 0.995 89 E CA -0.162 56.256 56.400 0.031 0.000 0.915 89 E CB 0.186 29.903 29.700 0.029 0.000 0.930 89 E HN 0.157 nan 8.360 nan 0.000 0.496 90 I N 1.214 121.801 120.570 0.028 0.000 2.179 90 I HA -0.287 3.886 4.170 0.006 0.000 0.242 90 I C 2.204 178.325 176.117 0.008 0.000 1.088 90 I CA 1.204 62.519 61.300 0.026 0.000 1.357 90 I CB -0.133 37.888 38.000 0.036 0.000 1.051 90 I HN 0.145 nan 8.210 nan 0.000 0.409 91 L N 0.415 121.636 121.223 -0.003 0.000 2.083 91 L HA -0.231 4.112 4.340 0.006 0.000 0.209 91 L C 2.252 179.120 176.870 -0.003 0.000 1.083 91 L CA 1.180 56.002 54.840 -0.029 0.000 0.752 91 L CB -0.772 41.260 42.059 -0.046 0.000 0.899 91 L HN 0.346 nan 8.230 nan 0.000 0.433 92 N N -0.708 118.028 118.700 0.060 0.000 2.188 92 N HA -0.164 4.579 4.740 0.006 0.000 0.184 92 N C 2.087 177.700 175.510 0.172 0.000 1.018 92 N CA 1.412 54.570 53.050 0.180 0.000 0.858 92 N CB -0.247 38.355 38.487 0.192 0.000 0.989 92 N HN 0.126 nan 8.380 nan 0.000 0.426 93 S N 0.592 116.344 115.700 0.086 0.000 2.368 93 S HA 0.039 4.513 4.470 0.006 0.000 0.225 93 S C 1.969 176.578 174.600 0.016 0.000 1.030 93 S CA 0.690 58.927 58.200 0.062 0.000 0.999 93 S CB -0.174 63.050 63.200 0.040 0.000 0.844 93 S HN 0.212 nan 8.310 nan 0.000 0.459 94 L N 0.765 121.968 121.223 -0.033 0.000 2.093 94 L HA -0.044 4.300 4.340 0.006 0.000 0.208 94 L C 2.626 179.481 176.870 -0.025 0.000 1.085 94 L CA 1.436 56.227 54.840 -0.081 0.000 0.755 94 L CB -0.379 41.609 42.059 -0.118 0.000 0.904 94 L HN 0.291 nan 8.230 nan 0.000 0.435 95 K N -0.705 119.633 120.400 -0.103 0.000 2.116 95 K HA -0.132 4.192 4.320 0.006 0.000 0.203 95 K C 1.488 177.842 176.600 -0.409 0.000 1.052 95 K CA 1.347 57.439 56.287 -0.324 0.000 0.952 95 K CB 0.130 32.248 32.500 -0.637 0.000 0.729 95 K HN 0.194 nan 8.250 nan 0.000 0.446 96 Y N -1.548 118.761 120.300 0.015 0.000 2.426 96 Y HA 0.150 4.701 4.550 0.003 0.000 0.249 96 Y C 1.314 177.217 175.900 0.005 0.000 1.103 96 Y CA -0.356 57.749 58.100 0.009 0.000 1.256 96 Y CB 1.010 39.472 38.460 0.003 0.000 1.208 96 Y HN -0.168 nan 8.280 nan 0.000 0.519 97 V N -0.845 119.141 119.914 0.120 0.000 3.097 97 V HA 0.280 4.403 4.120 0.006 0.000 0.223 97 V C 0.198 176.306 176.094 0.024 0.000 1.199 97 V CA 0.077 62.420 62.300 0.071 0.000 1.260 97 V CB 0.631 32.493 31.823 0.064 0.000 1.155 97 V HN -0.013 nan 8.190 nan 0.000 0.509 98 R N 0.321 120.815 120.500 -0.010 0.000 2.512 98 R HA 0.308 4.651 4.340 0.006 0.000 0.291 98 R C -2.597 173.613 176.300 -0.150 0.000 1.097 98 R CA -1.414 54.653 56.100 -0.054 0.000 0.940 98 R CB 2.538 32.828 30.300 -0.017 0.000 1.198 98 R HN 0.105 nan 8.270 nan 0.000 0.429 99 P HA -0.019 nan 4.420 nan 0.000 0.222 99 P C 0.464 177.713 177.300 -0.085 0.000 1.147 99 P CA 1.397 64.367 63.100 -0.216 0.000 0.790 99 P CB 0.215 31.656 31.700 -0.432 0.000 0.780 100 G N -1.219 107.553 108.800 -0.046 0.000 2.697 100 G HA2 0.033 3.997 3.960 0.006 0.000 0.240 100 G HA3 0.033 3.997 3.960 0.006 0.000 0.240 100 G C 0.717 175.622 174.900 0.009 0.000 1.346 100 G CA 0.024 45.121 45.100 -0.005 0.000 0.887 100 G HN 0.689 nan 8.290 nan 0.000 0.569 101 G N -1.641 107.165 108.800 0.010 0.000 2.203 101 G HA2 0.356 4.320 3.960 0.006 0.000 0.263 101 G HA3 0.356 4.320 3.960 0.006 0.000 0.263 101 G C 1.905 176.798 174.900 -0.011 0.000 1.012 101 G CA 0.975 46.084 45.100 0.015 0.000 0.749 101 G HN 3.139 nan 8.290 nan 0.000 0.512 102 G N -1.766 106.980 108.800 -0.090 0.000 2.157 102 G HA2 -0.058 3.905 3.960 0.006 0.000 0.239 102 G HA3 -0.058 3.905 3.960 0.006 0.000 0.239 102 G C 0.427 175.254 174.900 -0.122 0.000 0.982 102 G CA 0.279 45.288 45.100 -0.152 0.000 0.650 102 G HN 1.873 nan 8.290 nan 0.000 0.527 103 F N 2.206 122.048 119.950 -0.179 0.000 2.608 103 F HA 0.481 5.010 4.527 0.004 0.000 0.380 103 F C 0.550 176.242 175.800 -0.180 0.000 1.083 103 F CA 0.451 58.364 58.000 -0.146 0.000 1.266 103 F CB 0.501 39.422 39.000 -0.131 0.000 1.076 103 F HN 0.255 nan 8.300 nan 0.000 0.574 104 E N 7.221 126.819 120.200 -1.004 0.000 2.256 104 E HA 0.301 4.655 4.350 0.006 0.000 0.268 104 E C -2.540 173.449 176.600 -1.019 0.000 0.877 104 E CA -2.316 53.631 56.400 -0.755 0.000 0.757 104 E CB 1.613 31.058 29.700 -0.425 0.000 1.183 104 E HN 0.332 nan 8.360 nan 0.000 0.418 105 P HA 0.001 nan 4.420 nan 0.000 0.268 105 P C -0.163 176.866 177.300 -0.452 0.000 1.205 105 P CA -0.135 62.651 63.100 -0.523 0.000 0.771 105 P CB 0.466 31.791 31.700 -0.625 0.000 0.858 106 N N 1.675 120.225 118.700 -0.250 0.000 2.235 106 N HA 0.095 4.838 4.740 0.006 0.000 0.209 106 N C -0.368 175.156 175.510 0.023 0.000 1.122 106 N CA -0.344 52.647 53.050 -0.099 0.000 0.845 106 N CB -0.516 37.968 38.487 -0.006 0.000 1.004 106 N HN 0.357 nan 8.380 nan 0.000 0.499 107 F N -2.392 117.550 119.950 -0.013 0.000 2.654 107 F HA 0.666 5.196 4.527 0.005 0.000 0.334 107 F C 0.101 175.855 175.800 -0.076 0.000 1.078 107 F CA -2.052 55.935 58.000 -0.022 0.000 0.986 107 F CB 0.726 39.736 39.000 0.017 0.000 1.362 107 F HN -0.172 nan 8.300 nan 0.000 0.498 108 M N 2.676 122.326 119.600 0.084 0.000 2.188 108 M HA 0.434 4.917 4.480 0.006 0.000 0.354 108 M C -1.775 174.338 176.300 -0.311 0.000 1.342 108 M CA 0.161 55.327 55.300 -0.224 0.000 1.117 108 M CB 0.132 32.556 32.600 -0.292 0.000 1.670 108 M HN 0.608 nan 8.290 nan 0.000 0.466 109 L N 5.700 126.655 121.223 -0.447 0.000 2.325 109 L HA 0.593 4.937 4.340 0.006 0.000 0.278 109 L C -0.921 175.575 176.870 -0.624 0.000 1.023 109 L CA -0.636 53.970 54.840 -0.390 0.000 0.811 109 L CB 1.230 43.189 42.059 -0.167 0.000 1.249 109 L HN 0.636 nan 8.230 nan 0.000 0.431 110 F N -0.068 119.731 119.950 -0.252 0.000 2.509 110 F HA 0.362 4.893 4.527 0.007 0.000 0.334 110 F C 0.770 176.526 175.800 -0.074 0.000 1.060 110 F CA -0.830 57.045 58.000 -0.208 0.000 0.997 110 F CB 0.729 39.482 39.000 -0.412 0.000 1.271 110 F HN 0.392 nan 8.300 nan 0.000 0.488 111 E N 0.678 121.004 120.200 0.211 0.000 2.436 111 E HA -0.027 4.326 4.350 0.006 0.000 0.262 111 E C -0.198 176.498 176.600 0.160 0.000 1.063 111 E CA -0.123 56.367 56.400 0.150 0.000 0.944 111 E CB 0.500 30.289 29.700 0.149 0.000 0.950 111 E HN 0.337 nan 8.360 nan 0.000 0.444 112 K N 1.664 122.130 120.400 0.110 0.000 2.485 112 K HA 0.006 4.330 4.320 0.006 0.000 0.277 112 K C -0.458 176.203 176.600 0.100 0.000 0.990 112 K CA 0.006 56.347 56.287 0.091 0.000 0.994 112 K CB 0.076 32.608 32.500 0.054 0.000 0.906 112 K HN 0.644 nan 8.250 nan 0.000 0.488 113 C N 0.847 120.191 119.300 0.074 0.000 3.323 113 C HA 0.538 5.002 4.460 0.006 0.000 0.324 113 C C -0.963 173.992 174.990 -0.059 0.000 1.428 113 C CA -1.122 57.930 59.018 0.058 0.000 1.368 113 C CB 1.115 28.948 27.740 0.155 0.000 1.731 113 C HN 0.850 nan 8.230 nan 0.000 0.455 114 E N 0.254 120.408 120.200 -0.077 0.000 2.242 114 E HA 0.462 4.815 4.350 0.006 0.000 0.275 114 E C 0.634 177.083 176.600 -0.251 0.000 1.002 114 E CA -0.422 55.868 56.400 -0.182 0.000 0.841 114 E CB 2.040 31.658 29.700 -0.137 0.000 1.109 114 E HN 0.755 nan 8.360 nan 0.000 0.394 115 V N -0.765 118.912 119.914 -0.395 0.000 3.523 115 V HA 0.236 4.359 4.120 0.006 0.000 0.255 115 V C 0.220 176.135 176.094 -0.299 0.000 1.226 115 V CA 0.148 62.176 62.300 -0.452 0.000 1.092 115 V CB 0.153 31.531 31.823 -0.742 0.000 0.817 115 V HN 0.371 nan 8.190 nan 0.000 0.458 116 N N 0.772 119.209 118.700 -0.437 0.000 2.362 116 N HA 0.714 5.458 4.740 0.006 0.000 0.299 116 N C 0.252 175.577 175.510 -0.307 0.000 1.170 116 N CA 0.809 53.544 53.050 -0.526 0.000 0.825 116 N CB 1.668 39.343 38.487 -1.352 0.000 1.299 116 N HN 0.709 nan 8.380 nan 0.000 0.502 117 G N -0.158 108.590 108.800 -0.086 0.000 2.796 117 G HA2 -0.050 3.913 3.960 0.006 0.000 0.571 117 G HA3 -0.050 3.913 3.960 0.006 0.000 0.571 117 G C 0.656 175.578 174.900 0.037 0.000 1.370 117 G CA 0.013 45.171 45.100 0.096 0.000 0.856 117 G HN 0.722 nan 8.290 nan 0.000 0.538 118 A N -0.671 122.182 122.820 0.056 0.000 2.070 118 A HA 0.323 4.647 4.320 0.006 0.000 0.220 118 A C 2.583 180.173 177.584 0.011 0.000 1.159 118 A CA 2.446 54.502 52.037 0.032 0.000 0.656 118 A CB -0.547 18.475 19.000 0.036 0.000 0.800 118 A HN 2.338 nan 8.150 nan 0.000 0.453 119 G N -0.933 107.870 108.800 0.005 0.000 3.141 119 G HA2 0.408 4.371 3.960 0.006 0.000 0.218 119 G HA3 0.408 4.371 3.960 0.006 0.000 0.218 119 G C 0.615 175.501 174.900 -0.024 0.000 1.170 119 G CA 0.467 45.562 45.100 -0.008 0.000 0.769 119 G HN 0.745 nan 8.290 nan 0.000 0.546 120 A N 0.627 123.426 122.820 -0.035 0.000 2.531 120 A HA 0.235 4.559 4.320 0.006 0.000 0.236 120 A C 0.498 178.082 177.584 -0.000 0.000 1.062 120 A CA -0.357 51.656 52.037 -0.041 0.000 0.760 120 A CB -0.062 18.908 19.000 -0.051 0.000 0.995 120 A HN 0.440 nan 8.150 nan 0.000 0.501 121 H N 3.652 122.690 119.070 -0.053 0.000 3.001 121 H HA 0.031 4.591 4.556 0.006 0.000 0.334 121 H C -1.572 173.700 175.328 -0.093 0.000 1.034 121 H CA -0.917 55.110 56.048 -0.034 0.000 1.420 121 H CB 0.921 30.686 29.762 0.004 0.000 1.405 121 H HN 0.328 nan 8.280 nan 0.000 0.593 122 P HA -0.182 nan 4.420 nan 0.000 0.219 122 P C 1.805 178.785 177.300 -0.534 0.000 1.146 122 P CA 0.592 63.584 63.100 -0.179 0.000 0.808 122 P CB 0.164 31.853 31.700 -0.017 0.000 0.779 123 L N -1.590 119.321 121.223 -0.519 0.000 2.046 123 L HA -0.104 4.240 4.340 0.006 0.000 0.208 123 L C 2.123 178.495 176.870 -0.831 0.000 1.077 123 L CA 1.920 56.107 54.840 -1.089 0.000 0.747 123 L CB -1.296 40.262 42.059 -0.835 0.000 0.896 123 L HN -0.184 nan 8.230 nan 0.000 0.432 124 F N -0.416 119.243 119.950 -0.485 0.000 2.293 124 F HA 0.044 4.575 4.527 0.006 0.000 0.297 124 F C 2.472 178.067 175.800 -0.341 0.000 1.089 124 F CA 0.997 58.710 58.000 -0.478 0.000 1.377 124 F CB -0.910 37.843 39.000 -0.411 0.000 1.051 124 F HN 0.173 nan 8.300 nan 0.000 0.511 125 A N -0.034 122.729 122.820 -0.096 0.000 1.908 125 A HA -0.260 4.064 4.320 0.006 0.000 0.218 125 A C 2.080 179.607 177.584 -0.095 0.000 1.181 125 A CA 1.706 53.702 52.037 -0.070 0.000 0.627 125 A CB -1.353 17.630 19.000 -0.029 0.000 0.818 125 A HN 0.410 nan 8.150 nan 0.000 0.445 126 F N 0.513 120.275 119.950 -0.313 0.000 2.113 126 F HA -0.103 4.428 4.527 0.006 0.000 0.297 126 F C 1.899 177.540 175.800 -0.266 0.000 1.103 126 F CA 1.680 59.524 58.000 -0.261 0.000 1.248 126 F CB -0.389 38.401 39.000 -0.350 0.000 0.999 126 F HN 0.135 nan 8.300 nan 0.000 0.475 127 L N 0.009 120.894 121.223 -0.563 0.000 2.046 127 L HA -0.215 4.129 4.340 0.006 0.000 0.208 127 L C 2.669 179.316 176.870 -0.372 0.000 1.077 127 L CA 1.533 55.973 54.840 -0.667 0.000 0.747 127 L CB -0.641 40.738 42.059 -1.133 0.000 0.896 127 L HN 0.064 nan 8.230 nan 0.000 0.432 128 R N -0.261 120.089 120.500 -0.249 0.000 2.096 128 R HA -0.144 4.200 4.340 0.006 0.000 0.235 128 R C 2.201 178.450 176.300 -0.085 0.000 1.127 128 R CA 1.245 57.318 56.100 -0.045 0.000 0.968 128 R CB -0.167 30.129 30.300 -0.007 0.000 0.861 128 R HN 0.426 nan 8.270 nan 0.000 0.440 129 E N 0.047 120.150 120.200 -0.161 0.000 2.152 129 E HA -0.095 4.258 4.350 0.006 0.000 0.192 129 E C 1.928 178.406 176.600 -0.202 0.000 0.983 129 E CA 0.929 57.243 56.400 -0.143 0.000 0.818 129 E CB 0.053 29.686 29.700 -0.111 0.000 0.758 129 E HN 0.341 nan 8.360 nan 0.000 0.467 130 A N 0.841 123.443 122.820 -0.364 0.000 1.929 130 A HA -0.017 4.307 4.320 0.006 0.000 0.216 130 A C 1.335 178.800 177.584 -0.197 0.000 1.176 130 A CA 0.729 52.549 52.037 -0.362 0.000 0.628 130 A CB 0.083 18.697 19.000 -0.644 0.000 0.816 130 A HN 0.103 nan 8.150 nan 0.000 0.444 131 L N -0.263 120.878 121.223 -0.136 0.000 2.488 131 L HA 0.286 4.630 4.340 0.006 0.000 0.250 131 L C -2.213 174.635 176.870 -0.037 0.000 1.280 131 L CA -1.409 53.388 54.840 -0.073 0.000 0.929 131 L CB 1.968 44.011 42.059 -0.028 0.000 1.200 131 L HN 0.045 nan 8.230 nan 0.000 0.495 132 P HA -0.002 nan 4.420 nan 0.000 0.230 132 P C 0.217 177.504 177.300 -0.022 0.000 1.158 132 P CA 0.597 63.681 63.100 -0.026 0.000 0.769 132 P CB 0.479 32.161 31.700 -0.031 0.000 0.807 133 A N -1.168 121.619 122.820 -0.054 0.000 2.574 133 A HA 0.624 4.948 4.320 0.006 0.000 0.297 133 A C -3.041 174.467 177.584 -0.128 0.000 1.062 133 A CA -1.810 50.189 52.037 -0.064 0.000 0.686 133 A CB 0.511 19.482 19.000 -0.048 0.000 1.285 133 A HN -0.245 nan 8.150 nan 0.000 0.403 134 P HA 0.062 nan 4.420 nan 0.000 0.266 134 P C 1.140 178.307 177.300 -0.222 0.000 1.195 134 P CA 0.603 63.568 63.100 -0.225 0.000 0.768 134 P CB 0.803 32.406 31.700 -0.162 0.000 0.838 135 S N 1.261 116.755 115.700 -0.344 0.000 2.399 135 S HA -0.180 4.294 4.470 0.006 0.000 0.231 135 S C 1.231 175.719 174.600 -0.186 0.000 1.022 135 S CA 1.468 59.487 58.200 -0.301 0.000 0.983 135 S CB -0.704 62.217 63.200 -0.465 0.000 0.803 135 S HN 0.613 nan 8.310 nan 0.000 0.480 136 D N 0.096 120.402 120.400 -0.157 0.000 2.367 136 D HA 0.067 4.711 4.640 0.006 0.000 0.207 136 D C -0.143 176.166 176.300 0.016 0.000 1.034 136 D CA 0.159 54.156 54.000 -0.004 0.000 0.861 136 D CB -0.032 40.865 40.800 0.161 0.000 0.943 136 D HN 0.377 nan 8.370 nan 0.000 0.515 137 D N 0.029 120.415 120.400 -0.022 0.000 2.351 137 D HA 0.292 4.936 4.640 0.006 0.000 0.235 137 D C 0.113 176.397 176.300 -0.027 0.000 1.331 137 D CA -0.488 53.508 54.000 -0.008 0.000 0.959 137 D CB 1.192 41.999 40.800 0.013 0.000 1.432 137 D HN -0.041 nan 8.370 nan 0.000 0.544 138 A N 1.957 124.760 122.820 -0.028 0.000 2.206 138 A HA 0.075 4.399 4.320 0.006 0.000 0.211 138 A C 1.526 179.102 177.584 -0.012 0.000 1.158 138 A CA 1.122 53.142 52.037 -0.030 0.000 0.761 138 A CB 0.254 19.235 19.000 -0.031 0.000 0.801 138 A HN 0.471 nan 8.150 nan 0.000 0.473 139 T N -0.655 113.897 114.554 -0.004 0.000 3.085 139 T HA 0.423 4.776 4.350 0.006 0.000 0.241 139 T C 1.060 175.769 174.700 0.014 0.000 0.988 139 T CA 0.471 62.574 62.100 0.005 0.000 1.117 139 T CB -0.105 68.764 68.868 0.002 0.000 0.978 139 T HN 0.439 nan 8.240 nan 0.000 0.454 140 A N 1.383 124.211 122.820 0.013 0.000 2.450 140 A HA 0.574 4.898 4.320 0.006 0.000 0.255 140 A C 0.759 178.369 177.584 0.043 0.000 1.096 140 A CA -0.147 51.902 52.037 0.019 0.000 0.778 140 A CB 0.202 19.206 19.000 0.006 0.000 1.031 140 A HN 0.345 nan 8.150 nan 0.000 0.494 141 L N 1.845 123.106 121.223 0.062 0.000 2.586 141 L HA 0.646 4.989 4.340 0.006 0.000 0.204 141 L C 0.053 177.010 176.870 0.146 0.000 1.053 141 L CA 0.975 55.885 54.840 0.118 0.000 0.856 141 L CB 0.220 42.360 42.059 0.134 0.000 1.192 141 L HN 0.703 nan 8.230 nan 0.000 0.484 142 M N -1.928 117.728 119.600 0.092 0.000 2.373 142 M HA 0.279 4.762 4.480 0.006 0.000 0.290 142 M C 0.384 176.689 176.300 0.009 0.000 1.143 142 M CA 0.118 55.463 55.300 0.075 0.000 0.949 142 M CB 1.660 34.342 32.600 0.137 0.000 1.756 142 M HN -0.041 nan 8.290 nan 0.000 0.494 143 T N 0.101 114.628 114.554 -0.044 0.000 2.809 143 T HA 0.027 4.380 4.350 0.006 0.000 0.260 143 T C -0.030 174.652 174.700 -0.031 0.000 1.039 143 T CA 1.213 63.284 62.100 -0.048 0.000 1.141 143 T CB -0.086 68.733 68.868 -0.082 0.000 0.869 143 T HN 0.666 nan 8.240 nan 0.000 0.437 144 D N 1.932 122.315 120.400 -0.029 0.000 2.359 144 D HA 0.183 4.826 4.640 0.006 0.000 0.230 144 D C -1.603 174.700 176.300 0.003 0.000 1.118 144 D CA -2.651 51.343 54.000 -0.009 0.000 0.844 144 D CB 1.662 42.461 40.800 -0.001 0.000 1.059 144 D HN 0.047 nan 8.370 nan 0.000 0.493 145 P HA -0.126 nan 4.420 nan 0.000 0.222 145 P C 0.712 177.985 177.300 -0.044 0.000 1.147 145 P CA 0.727 63.808 63.100 -0.031 0.000 0.790 145 P CB 0.374 32.054 31.700 -0.034 0.000 0.780 146 K N -0.258 120.132 120.400 -0.016 0.000 2.360 146 K HA -0.012 4.312 4.320 0.006 0.000 0.201 146 K C 1.901 178.501 176.600 0.000 0.000 1.046 146 K CA 0.734 57.015 56.287 -0.011 0.000 0.945 146 K CB -0.398 32.111 32.500 0.015 0.000 0.750 146 K HN 0.259 nan 8.250 nan 0.000 0.464 147 L N 0.875 122.118 121.223 0.034 0.000 2.558 147 L HA 0.106 4.449 4.340 0.006 0.000 0.225 147 L C 0.632 177.495 176.870 -0.013 0.000 1.128 147 L CA 0.034 54.937 54.840 0.105 0.000 0.868 147 L CB 0.092 42.324 42.059 0.289 0.000 1.006 147 L HN 0.077 nan 8.230 nan 0.000 0.454 148 I N 0.655 121.095 120.570 -0.217 0.000 2.294 148 I HA 0.029 4.203 4.170 0.006 0.000 0.295 148 I C 0.943 176.672 176.117 -0.647 0.000 1.098 148 I CA 0.147 61.014 61.300 -0.722 0.000 1.277 148 I CB 0.708 38.331 38.000 -0.628 0.000 1.434 148 I HN 0.108 nan 8.210 nan 0.000 0.498 149 T N 0.221 114.394 114.554 -0.636 0.000 3.058 149 T HA 0.113 4.467 4.350 0.006 0.000 0.278 149 T C -0.169 174.434 174.700 -0.161 0.000 0.974 149 T CA -0.622 61.307 62.100 -0.284 0.000 0.893 149 T CB -0.198 68.606 68.868 -0.107 0.000 1.138 149 T HN 0.551 nan 8.240 nan 0.000 0.529 150 W N 2.319 123.578 121.300 -0.069 0.000 2.260 150 W HA 0.786 5.449 4.660 0.005 0.000 0.366 150 W C -0.526 175.974 176.519 -0.032 0.000 1.315 150 W CA -0.803 56.501 57.345 -0.068 0.000 1.458 150 W CB 0.469 29.870 29.460 -0.100 0.000 1.255 150 W HN 0.170 nan 8.180 nan 0.000 0.671 151 S N 0.522 116.362 115.700 0.233 0.000 2.543 151 S HA 0.560 5.034 4.470 0.006 0.000 0.271 151 S C -2.654 172.037 174.600 0.152 0.000 1.148 151 S CA -1.397 56.880 58.200 0.128 0.000 0.914 151 S CB 1.488 64.715 63.200 0.044 0.000 1.096 151 S HN 0.517 nan 8.310 nan 0.000 0.471 152 P HA 0.429 nan 4.420 nan 0.000 0.274 152 P C -0.783 176.648 177.300 0.219 0.000 1.256 152 P CA -0.570 62.601 63.100 0.119 0.000 0.795 152 P CB 0.517 32.267 31.700 0.084 0.000 1.038 153 V N 0.657 120.660 119.914 0.148 0.000 2.427 153 V HA 0.313 4.437 4.120 0.006 0.000 0.286 153 V C 0.391 176.595 176.094 0.182 0.000 1.034 153 V CA -0.152 62.281 62.300 0.222 0.000 0.893 153 V CB 1.028 32.873 31.823 0.036 0.000 0.982 153 V HN 0.694 nan 8.190 nan 0.000 0.452 154 C N 3.866 123.304 119.300 0.229 0.000 2.779 154 C HA 0.448 4.912 4.460 0.006 0.000 0.314 154 C C 1.741 176.814 174.990 0.139 0.000 1.231 154 C CA -0.806 58.297 59.018 0.143 0.000 1.652 154 C CB 2.156 29.965 27.740 0.114 0.000 2.198 154 C HN 0.936 nan 8.230 nan 0.000 0.483 155 R N 1.305 121.860 120.500 0.091 0.000 2.189 155 R HA -0.110 4.233 4.340 0.006 0.000 0.223 155 R C 0.983 177.329 176.300 0.077 0.000 1.092 155 R CA 1.584 57.730 56.100 0.078 0.000 0.989 155 R CB -0.201 30.128 30.300 0.048 0.000 0.876 155 R HN 0.829 nan 8.270 nan 0.000 0.457 156 N N 0.125 118.869 118.700 0.073 0.000 2.322 156 N HA -0.026 4.718 4.740 0.006 0.000 0.194 156 N C -0.566 174.997 175.510 0.088 0.000 1.126 156 N CA 0.007 53.094 53.050 0.062 0.000 0.845 156 N CB 0.086 38.594 38.487 0.035 0.000 0.976 156 N HN -0.109 nan 8.380 nan 0.000 0.475 157 D N 0.482 120.955 120.400 0.122 0.000 2.423 157 D HA 0.024 4.667 4.640 0.006 0.000 0.238 157 D C 0.071 176.435 176.300 0.108 0.000 1.142 157 D CA -0.199 53.869 54.000 0.114 0.000 0.884 157 D CB 1.310 42.256 40.800 0.244 0.000 1.199 157 D HN -0.138 nan 8.370 nan 0.000 0.438 158 V N 1.870 121.816 119.914 0.054 0.000 2.599 158 V HA 0.151 4.275 4.120 0.006 0.000 0.300 158 V C 1.320 177.434 176.094 0.033 0.000 1.034 158 V CA 0.396 62.715 62.300 0.033 0.000 1.115 158 V CB 1.111 32.941 31.823 0.011 0.000 0.934 158 V HN 0.741 nan 8.190 nan 0.000 0.485 159 A N 5.182 128.000 122.820 -0.002 0.000 2.044 159 A HA 0.208 4.532 4.320 0.006 0.000 0.213 159 A C 0.567 178.235 177.584 0.141 0.000 1.169 159 A CA 0.401 52.532 52.037 0.157 0.000 0.724 159 A CB 0.273 19.351 19.000 0.131 0.000 0.840 159 A HN 0.837 nan 8.150 nan 0.000 0.463 160 W N -0.832 120.022 121.300 -0.744 0.000 2.799 160 W HA 0.180 4.843 4.660 0.004 0.000 0.416 160 W C -1.653 174.219 176.519 -1.077 0.000 1.108 160 W CA -0.895 55.929 57.345 -0.868 0.000 1.169 160 W CB 0.190 29.514 29.460 -0.228 0.000 1.471 160 W HN 0.002 nan 8.180 nan 0.000 0.586 161 N N 1.508 119.605 118.700 -1.004 0.000 2.441 161 N HA 0.102 4.845 4.740 0.006 0.000 0.251 161 N C -0.429 175.013 175.510 -0.112 0.000 1.242 161 N CA 1.032 53.731 53.050 -0.585 0.000 0.898 161 N CB -0.098 38.130 38.487 -0.431 0.000 1.100 161 N HN 0.380 nan 8.380 nan 0.000 0.443 162 F N -1.498 118.389 119.950 -0.104 0.000 3.040 162 F HA -0.224 4.307 4.527 0.007 0.000 0.298 162 F C 0.723 176.515 175.800 -0.013 0.000 0.948 162 F CA 0.438 58.423 58.000 -0.026 0.000 1.022 162 F CB -1.955 37.043 39.000 -0.003 0.000 1.023 162 F HN 0.457 nan 8.300 nan 0.000 0.742 163 E N 0.278 120.512 120.200 0.056 0.000 2.371 163 E HA 0.494 4.847 4.350 0.006 0.000 0.257 163 E C 0.008 176.647 176.600 0.064 0.000 1.134 163 E CA -0.491 55.919 56.400 0.017 0.000 0.919 163 E CB 0.801 30.459 29.700 -0.070 0.000 1.025 163 E HN 0.160 nan 8.360 nan 0.000 0.438 164 K N 1.062 121.407 120.400 -0.093 0.000 2.427 164 K HA 0.446 4.769 4.320 0.006 0.000 0.252 164 K C -1.359 175.118 176.600 -0.204 0.000 0.931 164 K CA -0.362 55.935 56.287 0.016 0.000 0.793 164 K CB 1.312 33.844 32.500 0.053 0.000 1.211 164 K HN 0.270 nan 8.250 nan 0.000 0.426 165 F N 2.310 122.329 119.950 0.115 0.000 2.507 165 F HA 0.410 4.940 4.527 0.006 0.000 0.328 165 F C -0.767 175.076 175.800 0.071 0.000 1.136 165 F CA -1.083 56.950 58.000 0.054 0.000 0.930 165 F CB 1.379 40.344 39.000 -0.058 0.000 1.166 165 F HN 0.211 nan 8.300 nan 0.000 0.436 166 L N 5.175 126.541 121.223 0.239 0.000 2.282 166 L HA 0.764 5.108 4.340 0.006 0.000 0.288 166 L C -1.060 175.882 176.870 0.121 0.000 1.033 166 L CA -0.483 54.467 54.840 0.184 0.000 0.807 166 L CB 1.188 43.392 42.059 0.242 0.000 1.209 166 L HN 0.380 nan 8.230 nan 0.000 0.423 167 V N 5.087 125.060 119.914 0.098 0.000 2.495 167 V HA 0.695 4.818 4.120 0.006 0.000 0.298 167 V C 0.814 176.945 176.094 0.062 0.000 1.031 167 V CA -0.427 61.911 62.300 0.063 0.000 0.871 167 V CB 1.284 33.136 31.823 0.048 0.000 0.988 167 V HN 0.919 nan 8.190 nan 0.000 0.432 168 G N 4.167 112.994 108.800 0.046 0.000 2.651 168 G HA2 0.351 4.315 3.960 0.006 0.000 0.260 168 G HA3 0.351 4.315 3.960 0.006 0.000 0.260 168 G C -1.220 173.727 174.900 0.078 0.000 1.216 168 G CA -0.863 44.270 45.100 0.055 0.000 0.913 168 G HN 0.589 nan 8.290 nan 0.000 0.535 169 P HA -0.040 nan 4.420 nan 0.000 0.230 169 P C 0.541 177.948 177.300 0.178 0.000 1.158 169 P CA 1.074 64.249 63.100 0.126 0.000 0.769 169 P CB 0.203 31.957 31.700 0.089 0.000 0.807 170 D N -1.608 118.873 120.400 0.137 0.000 2.339 170 D HA 0.115 4.759 4.640 0.006 0.000 0.217 170 D C 1.459 177.796 176.300 0.062 0.000 1.050 170 D CA 0.349 54.444 54.000 0.158 0.000 0.856 170 D CB -0.811 40.041 40.800 0.087 0.000 0.922 170 D HN 0.205 nan 8.370 nan 0.000 0.518 171 G N -0.325 108.426 108.800 -0.083 0.000 2.176 171 G HA2 -0.254 3.710 3.960 0.006 0.000 0.253 171 G HA3 -0.254 3.710 3.960 0.006 0.000 0.253 171 G C 0.098 174.829 174.900 -0.282 0.000 0.979 171 G CA 0.216 44.969 45.100 -0.578 0.000 0.641 171 G HN 0.379 nan 8.290 nan 0.000 0.530 172 V N 2.115 121.972 119.914 -0.095 0.000 2.432 172 V HA 0.405 4.529 4.120 0.006 0.000 0.271 172 V C -1.603 174.494 176.094 0.004 0.000 1.046 172 V CA -1.527 60.767 62.300 -0.010 0.000 0.945 172 V CB 1.431 33.257 31.823 0.005 0.000 0.992 172 V HN 0.090 nan 8.190 nan 0.000 0.471 173 P HA 0.053 nan 4.420 nan 0.000 0.263 173 P C 0.195 177.482 177.300 -0.021 0.000 1.195 173 P CA 0.093 63.189 63.100 -0.007 0.000 0.762 173 P CB 0.838 32.494 31.700 -0.073 0.000 0.799 174 L N 4.065 125.283 121.223 -0.007 0.000 2.362 174 L HA 0.378 4.722 4.340 0.006 0.000 0.204 174 L C 0.553 177.374 176.870 -0.082 0.000 1.060 174 L CA 1.263 56.087 54.840 -0.028 0.000 0.827 174 L CB 0.075 42.135 42.059 0.002 0.000 1.027 174 L HN 0.232 nan 8.230 nan 0.000 0.474 175 R N -0.443 119.994 120.500 -0.105 0.000 2.594 175 R HA 0.429 4.773 4.340 0.006 0.000 0.265 175 R C -1.291 174.757 176.300 -0.419 0.000 1.070 175 R CA -0.649 55.264 56.100 -0.311 0.000 0.909 175 R CB 1.347 31.397 30.300 -0.416 0.000 1.243 175 R HN 0.080 nan 8.270 nan 0.000 0.455 176 R N 2.967 123.094 120.500 -0.622 0.000 2.637 176 R HA 0.451 4.795 4.340 0.006 0.000 0.291 176 R C -1.594 174.196 176.300 -0.850 0.000 0.963 176 R CA -0.425 55.273 56.100 -0.671 0.000 0.901 176 R CB 1.130 31.098 30.300 -0.552 0.000 1.160 176 R HN 0.579 nan 8.270 nan 0.000 0.457 177 Y N 0.891 120.902 120.300 -0.482 0.000 2.477 177 Y HA 0.254 4.808 4.550 0.007 0.000 0.347 177 Y C 0.394 176.143 175.900 -0.252 0.000 0.981 177 Y CA -0.841 57.006 58.100 -0.421 0.000 1.033 177 Y CB 2.295 40.452 38.460 -0.506 0.000 1.245 177 Y HN 0.716 nan 8.280 nan 0.000 0.455 178 S N 2.153 117.866 115.700 0.023 0.000 2.634 178 S HA 0.200 4.674 4.470 0.006 0.000 0.261 178 S C 1.311 175.977 174.600 0.109 0.000 1.271 178 S CA -0.431 57.791 58.200 0.037 0.000 0.985 178 S CB 0.821 64.050 63.200 0.048 0.000 0.968 178 S HN 0.888 nan 8.310 nan 0.000 0.568 179 R N 0.339 120.896 120.500 0.096 0.000 2.170 179 R HA -0.064 4.279 4.340 0.006 0.000 0.242 179 R C 1.343 177.723 176.300 0.134 0.000 1.145 179 R CA 1.054 57.242 56.100 0.146 0.000 0.984 179 R CB -0.394 30.013 30.300 0.179 0.000 0.869 179 R HN 0.439 nan 8.270 nan 0.000 0.455 180 R N 0.141 120.710 120.500 0.115 0.000 2.280 180 R HA 0.127 4.471 4.340 0.006 0.000 0.195 180 R C -0.048 176.311 176.300 0.098 0.000 0.935 180 R CA 0.017 56.166 56.100 0.082 0.000 1.033 180 R CB -0.234 30.101 30.300 0.058 0.000 0.964 180 R HN 0.195 nan 8.270 nan 0.000 0.489 181 F N 2.954 122.912 119.950 0.014 0.000 2.404 181 F HA 0.173 4.705 4.527 0.007 0.000 0.358 181 F C 0.377 176.153 175.800 -0.040 0.000 1.120 181 F CA -0.542 57.463 58.000 0.009 0.000 1.144 181 F CB 0.691 39.738 39.000 0.079 0.000 1.133 181 F HN -0.132 nan 8.300 nan 0.000 0.495 182 Q N 4.050 123.704 119.800 -0.244 0.000 2.364 182 Q HA 0.007 4.350 4.340 0.006 0.000 0.267 182 Q C 1.424 177.378 176.000 -0.077 0.000 0.999 182 Q CA 0.271 55.985 55.803 -0.150 0.000 0.886 182 Q CB 1.177 29.791 28.738 -0.206 0.000 1.243 182 Q HN 0.783 nan 8.270 nan 0.000 0.415 183 T N 2.329 116.847 114.554 -0.059 0.000 2.653 183 T HA -0.221 4.133 4.350 0.006 0.000 0.268 183 T C 1.606 176.255 174.700 -0.084 0.000 1.035 183 T CA 1.501 63.560 62.100 -0.069 0.000 1.154 183 T CB -0.125 68.689 68.868 -0.089 0.000 0.862 183 T HN 0.495 nan 8.240 nan 0.000 0.441 184 I N 1.363 121.878 120.570 -0.091 0.000 2.493 184 I HA -0.106 4.067 4.170 0.006 0.000 0.254 184 I C 1.358 177.425 176.117 -0.084 0.000 1.160 184 I CA 1.251 62.504 61.300 -0.079 0.000 1.445 184 I CB -0.234 37.723 38.000 -0.072 0.000 1.086 184 I HN 0.068 nan 8.210 nan 0.000 0.433 185 D N 0.073 120.394 120.400 -0.132 0.000 2.371 185 D HA 0.005 4.649 4.640 0.006 0.000 0.221 185 D C 2.075 178.417 176.300 0.069 0.000 0.986 185 D CA 0.838 54.751 54.000 -0.144 0.000 0.899 185 D CB -0.024 40.473 40.800 -0.506 0.000 0.902 185 D HN 0.416 nan 8.370 nan 0.000 0.530 186 I N 0.369 120.953 120.570 0.024 0.000 3.251 186 I HA -0.093 4.080 4.170 0.006 0.000 0.277 186 I C 2.249 178.342 176.117 -0.041 0.000 1.268 186 I CA 0.298 61.534 61.300 -0.107 0.000 1.449 186 I CB -0.023 37.743 38.000 -0.390 0.000 1.083 186 I HN -0.063 nan 8.210 nan 0.000 0.464 187 E N 2.055 122.241 120.200 -0.023 0.000 2.070 187 E HA -0.225 4.128 4.350 0.006 0.000 0.197 187 E C -0.612 175.996 176.600 0.014 0.000 1.004 187 E CA 1.691 58.086 56.400 -0.009 0.000 0.805 187 E CB -0.570 29.122 29.700 -0.013 0.000 0.744 187 E HN 0.295 nan 8.360 nan 0.000 0.451 188 P HA -0.134 nan 4.420 nan 0.000 0.216 188 P C 0.527 177.857 177.300 0.049 0.000 1.150 188 P CA 1.483 64.606 63.100 0.039 0.000 0.837 188 P CB -0.008 31.722 31.700 0.049 0.000 0.786 189 D N -0.983 119.457 120.400 0.067 0.000 2.144 189 D HA -0.071 4.572 4.640 0.006 0.000 0.200 189 D C 1.993 178.328 176.300 0.059 0.000 0.978 189 D CA 0.870 54.917 54.000 0.079 0.000 0.833 189 D CB -0.567 40.317 40.800 0.139 0.000 0.961 189 D HN 0.199 nan 8.370 nan 0.000 0.470 190 I N 0.720 121.314 120.570 0.041 0.000 2.202 190 I HA -0.248 3.926 4.170 0.006 0.000 0.242 190 I C 2.404 178.540 176.117 0.032 0.000 1.091 190 I CA 0.952 62.273 61.300 0.034 0.000 1.368 190 I CB -0.107 37.904 38.000 0.017 0.000 1.058 190 I HN -0.102 nan 8.210 nan 0.000 0.410 191 E N 1.556 121.772 120.200 0.027 0.000 2.070 191 E HA -0.262 4.091 4.350 0.006 0.000 0.197 191 E C 2.097 178.713 176.600 0.027 0.000 1.004 191 E CA 1.942 58.356 56.400 0.025 0.000 0.805 191 E CB -0.239 29.474 29.700 0.022 0.000 0.744 191 E HN 0.431 nan 8.360 nan 0.000 0.451 192 A N 0.267 123.106 122.820 0.031 0.000 1.908 192 A HA -0.150 4.174 4.320 0.006 0.000 0.218 192 A C 2.343 179.946 177.584 0.031 0.000 1.181 192 A CA 1.603 53.658 52.037 0.030 0.000 0.627 192 A CB -0.710 18.311 19.000 0.034 0.000 0.818 192 A HN 0.361 nan 8.150 nan 0.000 0.445 193 L N -0.848 120.397 121.223 0.036 0.000 2.156 193 L HA -0.072 4.271 4.340 0.006 0.000 0.208 193 L C 2.405 179.297 176.870 0.036 0.000 1.095 193 L CA 0.556 55.419 54.840 0.037 0.000 0.770 193 L CB -0.383 41.703 42.059 0.045 0.000 0.914 193 L HN 0.361 nan 8.230 nan 0.000 0.439 194 L N -0.844 120.399 121.223 0.034 0.000 2.141 194 L HA -0.078 4.265 4.340 0.006 0.000 0.209 194 L C 1.493 178.379 176.870 0.027 0.000 1.094 194 L CA 0.576 55.434 54.840 0.031 0.000 0.763 194 L CB -0.334 41.743 42.059 0.029 0.000 0.908 194 L HN 0.354 nan 8.230 nan 0.000 0.437 195 S N 0.000 115.715 115.700 0.025 0.000 2.498 195 S HA 0.000 4.474 4.470 0.006 0.000 0.327 195 S CA 0.000 58.213 58.200 0.021 0.000 1.107 195 S CB 0.000 63.211 63.200 0.019 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517