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 2p4x_1_B DATA FIRST_RESID 6 DATA SEQUENCE EWKARRFWAS VGIHKEEGGW AVLLDERPLR TPGKQPLRLP TEALALAIAE DATA SEQUENCE EWQAVQEVID PNAMPLTRSA NSAIEKVAPQ FDAVAAMLGD YGGTDLLSYR DATA SEQUENCE ADAPEALVRA QAEGWDPLID WAATELRAPL RITHGVIPVP QDPVVLLKLR DATA SEQUENCE AEVASLDPFG LTALHDLVTL PGSLILGLAV IRGRIDAPTA HALSRIDEEF DATA SEQUENCE QAERWGRDEE AEAQAASRLA AMRDSERFWH LTR 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.747 176.600 0.244 0.000 1.382 6 E CA 0.000 56.458 56.400 0.096 0.000 0.976 6 E CB 0.000 29.724 29.700 0.040 0.000 0.812 7 W N 3.400 124.730 121.300 0.049 0.000 2.338 7 W HA -0.068 4.592 4.660 -0.000 0.000 0.304 7 W C 1.758 178.330 176.519 0.088 0.000 1.212 7 W CA 2.151 59.530 57.345 0.057 0.000 1.264 7 W CB -0.687 28.797 29.460 0.041 0.000 1.142 7 W HN 0.338 nan 8.180 nan 0.000 0.512 8 K N -0.152 120.448 120.400 0.333 0.000 2.515 8 K HA 0.218 4.538 4.320 -0.000 0.000 0.196 8 K C 1.658 178.426 176.600 0.280 0.000 1.038 8 K CA 1.276 57.722 56.287 0.266 0.000 0.967 8 K CB -0.420 32.204 32.500 0.206 0.000 0.780 8 K HN -0.020 nan 8.250 nan 0.000 0.483 9 A N 1.765 124.734 122.820 0.248 0.000 2.238 9 A HA 0.037 4.357 4.320 -0.000 0.000 0.210 9 A C 0.845 178.564 177.584 0.225 0.000 1.179 9 A CA -0.341 51.829 52.037 0.223 0.000 0.827 9 A CB -0.177 18.913 19.000 0.150 0.000 0.856 9 A HN 0.279 nan 8.150 nan 0.000 0.488 10 R N 0.955 121.596 120.500 0.234 0.000 2.491 10 R HA 0.214 4.554 4.340 -0.000 0.000 0.283 10 R C 0.193 176.598 176.300 0.175 0.000 1.072 10 R CA -0.510 55.688 56.100 0.163 0.000 1.048 10 R CB 0.326 30.701 30.300 0.125 0.000 0.983 10 R HN 0.398 nan 8.270 nan 0.000 0.450 11 R N 4.155 124.593 120.500 -0.104 0.000 2.401 11 R HA -0.001 4.339 4.340 -0.000 0.000 0.299 11 R C -0.131 175.907 176.300 -0.437 0.000 1.064 11 R CA 0.169 55.878 56.100 -0.651 0.000 1.000 11 R CB 0.294 30.038 30.300 -0.927 0.000 0.973 11 R HN 0.723 nan 8.270 nan 0.000 0.438 12 F N 2.365 122.123 119.950 -0.320 0.000 2.798 12 F HA 0.384 4.911 4.527 -0.000 0.000 0.328 12 F C -0.922 174.920 175.800 0.069 0.000 1.098 12 F CA -1.359 56.622 58.000 -0.031 0.000 1.172 12 F CB -0.197 38.892 39.000 0.147 0.000 1.072 12 F HN 0.376 nan 8.300 nan 0.000 0.555 13 W N 0.125 121.223 121.300 -0.336 0.000 2.647 13 W HA 0.855 5.515 4.660 -0.000 0.000 0.353 13 W C 0.319 176.795 176.519 -0.071 0.000 1.080 13 W CA -0.727 56.506 57.345 -0.187 0.000 1.208 13 W CB 1.159 30.425 29.460 -0.322 0.000 1.396 13 W HN -0.101 nan 8.180 nan 0.000 0.573 14 A N 1.134 124.028 122.820 0.123 0.000 1.944 14 A HA 0.344 4.664 4.320 -0.000 0.000 0.207 14 A C 0.777 178.453 177.584 0.154 0.000 1.265 14 A CA 1.036 53.106 52.037 0.055 0.000 0.712 14 A CB -0.914 18.119 19.000 0.055 0.000 0.915 14 A HN 0.688 nan 8.150 nan 0.000 0.470 15 S N -1.348 114.482 115.700 0.217 0.000 2.599 15 S HA 0.720 5.190 4.470 -0.000 0.000 0.294 15 S C -1.027 173.693 174.600 0.201 0.000 1.094 15 S CA -0.632 57.684 58.200 0.194 0.000 0.931 15 S CB 1.863 65.130 63.200 0.111 0.000 1.093 15 S HN 0.411 nan 8.310 nan 0.000 0.488 16 V N 1.202 121.201 119.914 0.142 0.000 2.531 16 V HA 0.843 4.963 4.120 -0.000 0.000 0.301 16 V C 0.600 176.718 176.094 0.042 0.000 1.034 16 V CA -0.013 62.316 62.300 0.048 0.000 0.865 16 V CB 1.279 33.137 31.823 0.058 0.000 0.995 16 V HN 1.271 nan 8.190 nan 0.000 0.424 17 G N 3.634 112.444 108.800 0.016 0.000 3.015 17 G HA2 0.902 4.862 3.960 -0.000 0.000 0.281 17 G HA3 0.902 4.862 3.960 -0.000 0.000 0.281 17 G C -1.179 173.752 174.900 0.052 0.000 1.386 17 G CA -0.737 44.389 45.100 0.043 0.000 0.959 17 G HN 0.937 nan 8.290 nan 0.000 0.522 18 I N -2.820 117.814 120.570 0.107 0.000 2.828 18 I HA 0.847 5.017 4.170 -0.000 0.000 0.302 18 I C -1.311 174.975 176.117 0.281 0.000 1.101 18 I CA -1.205 60.202 61.300 0.178 0.000 1.031 18 I CB 2.710 40.817 38.000 0.179 0.000 1.231 18 I HN 0.588 nan 8.210 nan 0.000 0.427 19 H N 2.819 121.991 119.070 0.170 0.000 2.947 19 H HA 0.464 5.020 4.556 -0.000 0.000 0.354 19 H C -1.278 173.983 175.328 -0.112 0.000 1.085 19 H CA -0.790 55.289 56.048 0.051 0.000 1.253 19 H CB 1.562 31.316 29.762 -0.014 0.000 1.757 19 H HN 0.657 nan 8.280 nan 0.000 0.523 20 K N 3.804 123.618 120.400 -0.978 0.000 2.339 20 K HA 0.228 4.548 4.320 -0.000 0.000 0.286 20 K C -0.739 175.334 176.600 -0.879 0.000 1.050 20 K CA 0.149 55.656 56.287 -1.301 0.000 0.956 20 K CB 0.273 31.880 32.500 -1.488 0.000 0.990 20 K HN 0.766 nan 8.250 nan 0.000 0.475 21 E N 2.393 122.247 120.200 -0.575 0.000 2.423 21 E HA 0.071 4.421 4.350 -0.000 0.000 0.269 21 E C 0.375 176.833 176.600 -0.237 0.000 0.948 21 E CA -0.780 55.447 56.400 -0.288 0.000 0.802 21 E CB 1.096 30.732 29.700 -0.106 0.000 1.339 21 E HN 0.753 nan 8.360 nan 0.000 0.445 22 E N 1.108 121.224 120.200 -0.139 0.000 2.476 22 E HA -0.266 4.084 4.350 -0.000 0.000 0.236 22 E C 0.407 176.936 176.600 -0.119 0.000 0.891 22 E CA 2.148 58.485 56.400 -0.106 0.000 1.021 22 E CB -0.630 29.033 29.700 -0.062 0.000 1.055 22 E HN 0.558 nan 8.360 nan 0.000 0.533 23 G N 0.574 109.322 108.800 -0.087 0.000 3.444 23 G HA2 0.506 4.466 3.960 -0.000 0.000 0.315 23 G HA3 0.506 4.466 3.960 -0.000 0.000 0.315 23 G C -0.027 174.825 174.900 -0.080 0.000 1.079 23 G CA 0.377 45.433 45.100 -0.074 0.000 1.500 23 G HN 0.765 nan 8.290 nan 0.000 0.518 24 G N 0.577 109.291 108.800 -0.143 0.000 2.592 24 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.684 24 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.684 24 G C -0.508 174.264 174.900 -0.213 0.000 1.291 24 G CA -1.025 44.003 45.100 -0.120 0.000 0.891 24 G HN 0.499 nan 8.290 nan 0.000 0.544 25 W N 0.283 121.511 121.300 -0.120 0.000 2.237 25 W HA 0.687 5.347 4.660 -0.000 0.000 0.335 25 W C 0.632 177.108 176.519 -0.071 0.000 1.230 25 W CA 0.595 57.878 57.345 -0.103 0.000 1.253 25 W CB 1.433 30.825 29.460 -0.114 0.000 1.129 25 W HN 1.125 nan 8.180 nan 0.000 0.590 26 A N 1.354 124.280 122.820 0.177 0.000 2.380 26 A HA 0.835 5.154 4.320 -0.000 0.000 0.315 26 A C -1.538 176.100 177.584 0.091 0.000 1.101 26 A CA -0.797 51.297 52.037 0.095 0.000 0.771 26 A CB 1.299 20.334 19.000 0.059 0.000 1.287 26 A HN 0.401 nan 8.150 nan 0.000 0.436 27 V N 2.189 122.097 119.914 -0.011 0.000 2.417 27 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 27 V C -0.529 175.474 176.094 -0.151 0.000 1.024 27 V CA -0.212 62.039 62.300 -0.081 0.000 0.861 27 V CB 1.116 32.834 31.823 -0.176 0.000 0.985 27 V HN 0.692 nan 8.190 nan 0.000 0.436 28 L N 6.063 127.220 121.223 -0.111 0.000 2.296 28 L HA 0.554 4.894 4.340 -0.000 0.000 0.286 28 L C -0.479 176.283 176.870 -0.181 0.000 1.023 28 L CA -0.480 54.287 54.840 -0.122 0.000 0.812 28 L CB 1.427 43.459 42.059 -0.045 0.000 1.223 28 L HN 0.415 nan 8.230 nan 0.000 0.421 29 L N 4.509 125.587 121.223 -0.243 0.000 2.288 29 L HA 0.287 4.627 4.340 -0.000 0.000 0.283 29 L C 0.055 176.915 176.870 -0.015 0.000 1.072 29 L CA -0.099 54.555 54.840 -0.311 0.000 0.862 29 L CB 0.260 41.953 42.059 -0.610 0.000 1.245 29 L HN 0.764 nan 8.230 nan 0.000 0.432 30 D N 1.370 121.799 120.400 0.048 0.000 4.566 30 D HA -0.255 4.385 4.640 -0.000 0.000 0.168 30 D C 1.085 177.413 176.300 0.047 0.000 0.658 30 D CA 2.089 56.144 54.000 0.092 0.000 1.285 30 D CB -0.136 40.761 40.800 0.162 0.000 0.770 30 D HN 0.545 nan 8.370 nan 0.000 0.517 31 E N 0.825 121.059 120.200 0.058 0.000 2.372 31 E HA 0.126 4.475 4.350 -0.000 0.000 0.201 31 E C 0.551 177.154 176.600 0.006 0.000 0.938 31 E CA 0.223 56.635 56.400 0.020 0.000 0.944 31 E CB 0.499 30.215 29.700 0.026 0.000 0.937 31 E HN 0.399 nan 8.360 nan 0.000 0.495 32 R N 2.517 123.040 120.500 0.039 0.000 2.298 32 R HA 0.288 4.628 4.340 -0.000 0.000 0.310 32 R C -2.434 173.843 176.300 -0.040 0.000 1.068 32 R CA -1.775 54.339 56.100 0.023 0.000 0.957 32 R CB 0.132 30.491 30.300 0.099 0.000 1.003 32 R HN -0.144 nan 8.270 nan 0.000 0.454 33 P HA -0.026 nan 4.420 nan 0.000 0.271 33 P C -0.548 176.670 177.300 -0.137 0.000 1.220 33 P CA -0.439 62.609 63.100 -0.087 0.000 0.768 33 P CB 0.506 32.176 31.700 -0.050 0.000 0.848 34 L N 5.188 126.266 121.223 -0.241 0.000 2.485 34 L HA 0.133 4.473 4.340 -0.000 0.000 0.275 34 L C 0.357 177.105 176.870 -0.202 0.000 1.207 34 L CA 0.941 55.562 54.840 -0.364 0.000 0.855 34 L CB -0.132 41.566 42.059 -0.602 0.000 1.114 34 L HN 0.365 nan 8.230 nan 0.000 0.485 35 R N 1.568 121.971 120.500 -0.161 0.000 2.888 35 R HA 0.542 4.882 4.340 -0.000 0.000 0.266 35 R C -0.529 175.757 176.300 -0.022 0.000 1.020 35 R CA -0.489 55.574 56.100 -0.062 0.000 0.963 35 R CB 1.510 31.794 30.300 -0.028 0.000 1.197 35 R HN 0.759 nan 8.270 nan 0.000 0.481 36 T N -1.615 112.948 114.554 0.015 0.000 2.828 36 T HA 0.149 4.499 4.350 -0.000 0.000 0.290 36 T C -1.825 172.904 174.700 0.048 0.000 1.019 36 T CA -1.407 60.718 62.100 0.042 0.000 1.031 36 T CB 0.945 69.839 68.868 0.044 0.000 1.001 36 T HN 0.214 nan 8.240 nan 0.000 0.531 37 P HA 0.017 nan 4.420 nan 0.000 0.217 37 P C 1.391 178.718 177.300 0.046 0.000 1.148 37 P CA 1.166 64.304 63.100 0.063 0.000 0.828 37 P CB -0.338 31.397 31.700 0.059 0.000 0.783 38 G N -0.995 107.827 108.800 0.036 0.000 3.234 38 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.221 38 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.221 38 G C 0.700 175.616 174.900 0.027 0.000 1.229 38 G CA 0.186 45.303 45.100 0.029 0.000 0.909 38 G HN 0.231 nan 8.290 nan 0.000 0.510 39 K N -1.696 118.721 120.400 0.029 0.000 3.572 39 K HA -0.243 4.077 4.320 -0.000 0.000 0.306 39 K C 0.727 177.338 176.600 0.018 0.000 1.286 39 K CA 1.121 57.421 56.287 0.023 0.000 1.010 39 K CB -1.095 31.418 32.500 0.021 0.000 1.268 39 K HN 0.565 nan 8.250 nan 0.000 0.438 40 Q N 1.576 121.389 119.800 0.022 0.000 2.421 40 Q HA 0.146 4.486 4.340 -0.000 0.000 0.255 40 Q C -2.269 173.744 176.000 0.022 0.000 1.013 40 Q CA -1.336 54.480 55.803 0.023 0.000 0.895 40 Q CB 0.426 29.183 28.738 0.030 0.000 1.271 40 Q HN 0.194 nan 8.270 nan 0.000 0.460 41 P HA -0.035 nan 4.420 nan 0.000 0.271 41 P C -1.060 176.262 177.300 0.037 0.000 1.216 41 P CA -0.074 63.038 63.100 0.018 0.000 0.771 41 P CB 0.533 32.242 31.700 0.016 0.000 0.864 42 L N 5.428 126.667 121.223 0.026 0.000 2.288 42 L HA 0.307 4.647 4.340 -0.000 0.000 0.283 42 L C 0.095 177.006 176.870 0.069 0.000 1.072 42 L CA -0.073 54.801 54.840 0.057 0.000 0.862 42 L CB -0.162 41.909 42.059 0.019 0.000 1.245 42 L HN 0.205 nan 8.230 nan 0.000 0.432 43 R N 5.810 126.371 120.500 0.102 0.000 2.387 43 R HA 0.536 4.876 4.340 -0.000 0.000 0.314 43 R C -1.077 175.262 176.300 0.065 0.000 0.958 43 R CA -0.673 55.472 56.100 0.076 0.000 0.846 43 R CB 1.529 31.858 30.300 0.047 0.000 1.147 43 R HN 0.585 nan 8.270 nan 0.000 0.447 44 L N 4.790 126.028 121.223 0.026 0.000 2.325 44 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 44 L C -1.005 175.741 176.870 -0.207 0.000 1.054 44 L CA -1.857 52.883 54.840 -0.166 0.000 0.804 44 L CB 1.572 43.585 42.059 -0.077 0.000 1.200 44 L HN 0.280 nan 8.230 nan 0.000 0.436 45 P HA -0.059 nan 4.420 nan 0.000 0.223 45 P C 0.315 177.520 177.300 -0.159 0.000 1.151 45 P CA 0.918 63.810 63.100 -0.346 0.000 0.787 45 P CB 0.141 31.507 31.700 -0.558 0.000 0.788 46 T N -4.789 109.594 114.554 -0.284 0.000 2.883 46 T HA 0.296 4.646 4.350 -0.000 0.000 0.296 46 T C 0.766 174.933 174.700 -0.888 0.000 1.117 46 T CA -0.751 61.105 62.100 -0.406 0.000 1.006 46 T CB 2.429 71.080 68.868 -0.362 0.000 1.191 46 T HN -0.135 nan 8.240 nan 0.000 0.508 47 E N 0.272 119.714 120.200 -1.263 0.000 2.216 47 E HA 0.032 4.382 4.350 -0.000 0.000 0.192 47 E C 2.096 178.231 176.600 -0.775 0.000 0.988 47 E CA 0.892 56.284 56.400 -1.681 0.000 0.834 47 E CB -0.360 28.343 29.700 -1.662 0.000 0.772 47 E HN 0.754 nan 8.360 nan 0.000 0.479 48 A N 1.016 123.526 122.820 -0.516 0.000 1.898 48 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 48 A C 2.072 179.506 177.584 -0.250 0.000 1.181 48 A CA 0.996 52.846 52.037 -0.312 0.000 0.620 48 A CB -0.501 18.357 19.000 -0.238 0.000 0.819 48 A HN 0.370 nan 8.150 nan 0.000 0.442 49 L N -0.233 120.822 121.223 -0.281 0.000 2.027 49 L HA 0.031 4.371 4.340 -0.000 0.000 0.206 49 L C 2.689 179.484 176.870 -0.125 0.000 1.074 49 L CA 2.053 56.785 54.840 -0.182 0.000 0.745 49 L CB -0.930 40.989 42.059 -0.232 0.000 0.898 49 L HN 0.341 nan 8.230 nan 0.000 0.433 50 A N -0.282 122.413 122.820 -0.208 0.000 1.903 50 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 50 A C 2.304 179.837 177.584 -0.085 0.000 1.191 50 A CA 2.389 54.352 52.037 -0.124 0.000 0.638 50 A CB -1.091 17.805 19.000 -0.173 0.000 0.823 50 A HN 0.512 nan 8.150 nan 0.000 0.451 51 L N -1.228 119.906 121.223 -0.148 0.000 2.141 51 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 51 L C 3.026 179.883 176.870 -0.022 0.000 1.094 51 L CA 0.929 55.719 54.840 -0.083 0.000 0.763 51 L CB -0.431 41.554 42.059 -0.123 0.000 0.908 51 L HN 0.472 nan 8.230 nan 0.000 0.437 52 A N -0.134 122.674 122.820 -0.019 0.000 1.968 52 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 52 A C 2.164 179.799 177.584 0.085 0.000 1.169 52 A CA 1.006 53.061 52.037 0.030 0.000 0.638 52 A CB -0.430 18.589 19.000 0.031 0.000 0.812 52 A HN 0.336 nan 8.150 nan 0.000 0.446 53 I N -0.376 120.258 120.570 0.107 0.000 2.439 53 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 53 I C 2.872 179.142 176.117 0.255 0.000 1.139 53 I CA 0.790 62.211 61.300 0.200 0.000 1.438 53 I CB -0.165 37.950 38.000 0.192 0.000 1.085 53 I HN 0.355 nan 8.210 nan 0.000 0.427 54 A N 0.474 123.377 122.820 0.138 0.000 1.933 54 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 54 A C 2.186 179.872 177.584 0.170 0.000 1.175 54 A CA 1.592 53.706 52.037 0.129 0.000 0.628 54 A CB -0.514 18.521 19.000 0.057 0.000 0.814 54 A HN 0.418 nan 8.150 nan 0.000 0.444 55 E N -0.339 119.935 120.200 0.123 0.000 2.110 55 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 55 E C 1.975 178.639 176.600 0.106 0.000 0.988 55 E CA 1.298 57.759 56.400 0.101 0.000 0.804 55 E CB -0.159 29.579 29.700 0.064 0.000 0.745 55 E HN 0.738 nan 8.360 nan 0.000 0.458 56 E N -0.280 119.990 120.200 0.116 0.000 2.072 56 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 56 E C 1.709 178.271 176.600 -0.063 0.000 0.985 56 E CA 0.961 57.370 56.400 0.015 0.000 0.801 56 E CB -0.092 29.601 29.700 -0.012 0.000 0.750 56 E HN 0.367 nan 8.360 nan 0.000 0.452 57 W N 0.866 122.191 121.300 0.042 0.000 2.476 57 W HA -0.067 4.593 4.660 -0.000 0.000 0.281 57 W C 2.423 179.104 176.519 0.271 0.000 1.230 57 W CA 0.461 57.848 57.345 0.070 0.000 1.287 57 W CB -0.138 29.198 29.460 -0.207 0.000 1.108 57 W HN 0.084 nan 8.180 nan 0.000 0.567 58 Q N 0.692 120.701 119.800 0.349 0.000 2.230 58 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 58 Q C 1.995 178.109 176.000 0.190 0.000 0.963 58 Q CA 1.679 57.666 55.803 0.306 0.000 0.866 58 Q CB -0.423 28.431 28.738 0.193 0.000 0.931 58 Q HN 0.128 nan 8.270 nan 0.000 0.452 59 A N -0.675 122.219 122.820 0.124 0.000 2.238 59 A HA 0.206 4.526 4.320 -0.000 0.000 0.208 59 A C 0.372 177.968 177.584 0.021 0.000 1.177 59 A CA -0.130 51.938 52.037 0.051 0.000 0.804 59 A CB 0.050 19.063 19.000 0.022 0.000 0.823 59 A HN 0.131 nan 8.150 nan 0.000 0.482 60 V N 1.585 121.533 119.914 0.056 0.000 2.655 60 V HA -0.021 4.099 4.120 -0.000 0.000 0.300 60 V C 1.023 177.087 176.094 -0.049 0.000 1.044 60 V CA -0.051 62.251 62.300 0.003 0.000 1.095 60 V CB 0.893 32.779 31.823 0.105 0.000 0.952 60 V HN 0.580 nan 8.190 nan 0.000 0.485 61 Q N 3.176 122.937 119.800 -0.064 0.000 1.367 61 Q HA 0.003 4.343 4.340 -0.000 0.000 0.686 61 Q C 1.691 177.623 176.000 -0.113 0.000 0.896 61 Q CA 0.860 56.618 55.803 -0.075 0.000 0.883 61 Q CB -0.133 28.574 28.738 -0.051 0.000 1.471 61 Q HN 0.844 nan 8.270 nan 0.000 0.308 62 E N -0.084 120.066 120.200 -0.082 0.000 2.079 62 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 62 E C -0.038 176.520 176.600 -0.070 0.000 0.961 62 E CA 0.191 56.542 56.400 -0.083 0.000 0.823 62 E CB 0.441 30.115 29.700 -0.044 0.000 0.789 62 E HN 0.080 nan 8.360 nan 0.000 0.459 63 V N 1.012 120.907 119.914 -0.031 0.000 2.715 63 V HA 0.378 4.497 4.120 -0.000 0.000 0.310 63 V C -0.344 175.751 176.094 0.002 0.000 1.054 63 V CA -0.975 61.330 62.300 0.009 0.000 0.928 63 V CB 1.517 33.359 31.823 0.033 0.000 1.007 63 V HN 0.207 nan 8.190 nan 0.000 0.437 64 I N 4.748 125.341 120.570 0.039 0.000 2.683 64 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 64 I C -0.162 175.930 176.117 -0.043 0.000 1.175 64 I CA 0.626 61.913 61.300 -0.021 0.000 1.429 64 I CB 0.368 38.379 38.000 0.018 0.000 1.371 64 I HN 0.668 nan 8.210 nan 0.000 0.569 65 D N 9.079 129.424 120.400 -0.091 0.000 2.446 65 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 65 D C -1.421 174.825 176.300 -0.090 0.000 1.137 65 D CA -2.111 51.849 54.000 -0.067 0.000 0.890 65 D CB 1.439 42.206 40.800 -0.054 0.000 1.071 65 D HN 0.158 nan 8.370 nan 0.000 0.528 66 P HA -0.195 nan 4.420 nan 0.000 0.217 66 P C 0.671 177.939 177.300 -0.053 0.000 1.148 66 P CA 0.845 63.910 63.100 -0.059 0.000 0.834 66 P CB 0.364 32.050 31.700 -0.024 0.000 0.783 67 N N 0.159 118.834 118.700 -0.043 0.000 2.519 67 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 67 N C 1.413 176.899 175.510 -0.041 0.000 1.062 67 N CA 1.182 54.211 53.050 -0.036 0.000 0.910 67 N CB -0.399 38.071 38.487 -0.027 0.000 0.958 67 N HN 0.245 nan 8.380 nan 0.000 0.445 68 A N -0.450 122.335 122.820 -0.057 0.000 2.503 68 A HA 0.345 4.665 4.320 -0.000 0.000 0.263 68 A C 0.699 178.239 177.584 -0.073 0.000 1.258 68 A CA -0.219 51.784 52.037 -0.057 0.000 0.936 68 A CB 0.138 19.101 19.000 -0.061 0.000 1.070 68 A HN 0.094 nan 8.150 nan 0.000 0.522 69 M N 0.861 120.415 119.600 -0.077 0.000 3.062 69 M HA 0.205 4.685 4.480 -0.000 0.000 0.270 69 M C -1.987 174.302 176.300 -0.018 0.000 1.270 69 M CA -1.334 53.922 55.300 -0.073 0.000 0.702 69 M CB 1.383 33.885 32.600 -0.163 0.000 1.398 69 M HN 0.054 nan 8.290 nan 0.000 0.490 70 P HA -0.137 nan 4.420 nan 0.000 0.217 70 P C 1.272 178.565 177.300 -0.011 0.000 1.150 70 P CA 1.305 64.394 63.100 -0.019 0.000 0.832 70 P CB 0.325 32.019 31.700 -0.010 0.000 0.787 71 L N -0.683 120.585 121.223 0.075 0.000 2.056 71 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 71 L C 2.679 179.661 176.870 0.187 0.000 1.078 71 L CA 1.885 56.836 54.840 0.186 0.000 0.749 71 L CB -1.697 40.511 42.059 0.248 0.000 0.901 71 L HN 0.002 nan 8.230 nan 0.000 0.433 72 T N -0.815 113.849 114.554 0.183 0.000 2.746 72 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 72 T C 2.025 176.796 174.700 0.118 0.000 1.039 72 T CA 1.191 63.429 62.100 0.230 0.000 1.142 72 T CB -0.209 68.870 68.868 0.352 0.000 0.866 72 T HN 0.242 nan 8.240 nan 0.000 0.444 73 R N 0.851 121.371 120.500 0.033 0.000 2.083 73 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 73 R C 2.519 178.735 176.300 -0.140 0.000 1.137 73 R CA 1.751 57.828 56.100 -0.038 0.000 0.951 73 R CB -0.360 29.903 30.300 -0.060 0.000 0.851 73 R HN 0.269 nan 8.270 nan 0.000 0.434 74 S N 0.276 115.803 115.700 -0.288 0.000 2.402 74 S HA -0.054 4.416 4.470 -0.000 0.000 0.229 74 S C 1.895 176.223 174.600 -0.453 0.000 1.021 74 S CA 0.926 58.751 58.200 -0.624 0.000 0.974 74 S CB -0.001 62.327 63.200 -1.453 0.000 0.800 74 S HN 0.539 nan 8.310 nan 0.000 0.484 75 A N 2.909 125.698 122.820 -0.053 0.000 1.873 75 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 75 A C 1.928 179.541 177.584 0.048 0.000 1.186 75 A CA 1.453 53.642 52.037 0.254 0.000 0.616 75 A CB -0.648 18.614 19.000 0.437 0.000 0.823 75 A HN 0.434 nan 8.150 nan 0.000 0.442 76 N N 0.469 119.187 118.700 0.029 0.000 2.120 76 N HA -0.099 4.640 4.740 -0.000 0.000 0.188 76 N C 1.933 177.406 175.510 -0.063 0.000 1.024 76 N CA 1.614 54.669 53.050 0.009 0.000 0.852 76 N CB -0.532 37.972 38.487 0.028 0.000 1.003 76 N HN 0.434 nan 8.380 nan 0.000 0.424 77 S N 0.839 116.463 115.700 -0.126 0.000 2.368 77 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 77 S C 2.114 176.602 174.600 -0.187 0.000 1.029 77 S CA 0.988 59.093 58.200 -0.158 0.000 0.988 77 S CB -0.283 62.790 63.200 -0.211 0.000 0.838 77 S HN 0.501 nan 8.310 nan 0.000 0.462 78 A N 1.511 124.158 122.820 -0.289 0.000 1.883 78 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 78 A C 2.082 179.505 177.584 -0.267 0.000 1.186 78 A CA 1.398 53.183 52.037 -0.419 0.000 0.624 78 A CB -0.716 17.621 19.000 -1.105 0.000 0.822 78 A HN 0.482 nan 8.150 nan 0.000 0.444 79 I N -0.776 119.682 120.570 -0.187 0.000 2.193 79 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 79 I C 2.478 178.593 176.117 -0.004 0.000 1.084 79 I CA 1.598 62.885 61.300 -0.022 0.000 1.365 79 I CB -0.394 37.645 38.000 0.064 0.000 1.064 79 I HN 0.405 nan 8.210 nan 0.000 0.410 80 E N 0.228 120.418 120.200 -0.018 0.000 2.230 80 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 80 E C 1.918 178.509 176.600 -0.015 0.000 0.987 80 E CA 0.683 57.079 56.400 -0.007 0.000 0.841 80 E CB 0.243 29.940 29.700 -0.004 0.000 0.783 80 E HN 0.381 nan 8.360 nan 0.000 0.481 81 K N 0.339 120.715 120.400 -0.040 0.000 2.380 81 K HA 0.052 4.372 4.320 -0.000 0.000 0.200 81 K C 1.923 178.503 176.600 -0.033 0.000 1.201 81 K CA 0.235 56.498 56.287 -0.041 0.000 0.916 81 K CB 0.664 33.121 32.500 -0.072 0.000 1.187 81 K HN -0.109 nan 8.250 nan 0.000 0.498 82 V N 1.641 121.523 119.914 -0.053 0.000 2.346 82 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 82 V C 2.411 178.550 176.094 0.075 0.000 1.037 82 V CA 1.850 64.138 62.300 -0.022 0.000 1.029 82 V CB -0.290 31.498 31.823 -0.059 0.000 0.663 82 V HN 0.422 nan 8.190 nan 0.000 0.454 83 A N 1.418 124.285 122.820 0.079 0.000 1.883 83 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 83 A C 0.826 178.500 177.584 0.150 0.000 1.186 83 A CA 2.199 54.330 52.037 0.157 0.000 0.624 83 A CB -1.971 17.096 19.000 0.112 0.000 0.822 83 A HN 0.591 nan 8.150 nan 0.000 0.444 84 P HA -0.099 nan 4.420 nan 0.000 0.226 84 P C 0.368 177.723 177.300 0.092 0.000 1.153 84 P CA 1.028 64.176 63.100 0.079 0.000 0.777 84 P CB -0.024 31.705 31.700 0.049 0.000 0.794 85 Q N -1.870 117.990 119.800 0.099 0.000 2.165 85 Q HA 0.186 4.526 4.340 -0.000 0.000 0.245 85 Q C 1.041 177.114 176.000 0.121 0.000 0.841 85 Q CA -0.548 55.309 55.803 0.089 0.000 1.078 85 Q CB -0.207 28.558 28.738 0.044 0.000 1.169 85 Q HN 0.049 nan 8.270 nan 0.000 0.475 86 F N 2.292 122.261 119.950 0.032 0.000 2.063 86 F HA -0.377 4.150 4.527 -0.000 0.000 0.298 86 F C 1.463 177.292 175.800 0.048 0.000 1.105 86 F CA 2.161 60.187 58.000 0.043 0.000 1.215 86 F CB 0.280 39.308 39.000 0.047 0.000 0.972 86 F HN 0.183 nan 8.300 nan 0.000 0.483 87 D N 0.333 120.930 120.400 0.327 0.000 2.117 87 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 87 D C 2.362 178.694 176.300 0.053 0.000 0.987 87 D CA 1.475 55.597 54.000 0.204 0.000 0.829 87 D CB -0.761 40.153 40.800 0.190 0.000 0.961 87 D HN 0.436 nan 8.370 nan 0.000 0.460 88 A N 0.795 123.643 122.820 0.046 0.000 1.902 88 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 88 A C 2.570 180.151 177.584 -0.005 0.000 1.181 88 A CA 1.132 53.182 52.037 0.023 0.000 0.623 88 A CB -0.695 18.323 19.000 0.031 0.000 0.818 88 A HN 0.136 nan 8.150 nan 0.000 0.443 89 V N -0.115 119.775 119.914 -0.040 0.000 2.261 89 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 89 V C 3.070 179.105 176.094 -0.098 0.000 1.047 89 V CA 1.949 64.220 62.300 -0.048 0.000 1.015 89 V CB -1.304 30.470 31.823 -0.083 0.000 0.642 89 V HN 0.600 nan 8.190 nan 0.000 0.446 90 A N -0.091 122.589 122.820 -0.233 0.000 1.978 90 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 90 A C 2.379 179.922 177.584 -0.068 0.000 1.170 90 A CA 2.184 54.092 52.037 -0.215 0.000 0.636 90 A CB -0.697 18.104 19.000 -0.333 0.000 0.810 90 A HN 0.588 nan 8.150 nan 0.000 0.448 91 A N -0.569 122.232 122.820 -0.032 0.000 1.898 91 A HA -0.072 4.247 4.320 -0.000 0.000 0.216 91 A C 2.265 179.858 177.584 0.015 0.000 1.181 91 A CA 1.742 53.781 52.037 0.004 0.000 0.620 91 A CB -0.538 18.470 19.000 0.013 0.000 0.819 91 A HN 0.640 nan 8.150 nan 0.000 0.442 92 M N -0.314 119.299 119.600 0.021 0.000 2.086 92 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 92 M C 1.837 178.217 176.300 0.134 0.000 1.067 92 M CA 1.795 57.128 55.300 0.055 0.000 1.116 92 M CB -0.323 32.316 32.600 0.066 0.000 1.348 92 M HN 0.390 nan 8.290 nan 0.000 0.407 93 L N -0.247 121.020 121.223 0.074 0.000 2.093 93 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 93 L C 2.683 179.629 176.870 0.127 0.000 1.085 93 L CA 1.186 56.064 54.840 0.065 0.000 0.755 93 L CB -1.356 40.653 42.059 -0.083 0.000 0.904 93 L HN 0.517 nan 8.230 nan 0.000 0.435 94 G N -0.279 108.559 108.800 0.064 0.000 2.422 94 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 94 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 94 G C 1.111 176.049 174.900 0.064 0.000 1.146 94 G CA 0.676 45.807 45.100 0.053 0.000 0.769 94 G HN 0.320 nan 8.290 nan 0.000 0.547 95 D N -0.040 120.389 120.400 0.048 0.000 2.265 95 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 95 D C 1.760 178.025 176.300 -0.059 0.000 0.977 95 D CA 0.653 54.637 54.000 -0.027 0.000 0.871 95 D CB -0.218 40.523 40.800 -0.098 0.000 0.925 95 D HN 0.444 nan 8.370 nan 0.000 0.485 96 Y N 1.104 121.375 120.300 -0.047 0.000 2.497 96 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 96 Y C 2.576 178.457 175.900 -0.030 0.000 1.137 96 Y CA 0.865 58.936 58.100 -0.048 0.000 1.285 96 Y CB -0.501 37.916 38.460 -0.071 0.000 0.991 96 Y HN -0.005 nan 8.280 nan 0.000 0.556 97 G N -0.569 108.290 108.800 0.097 0.000 2.450 97 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.220 97 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.220 97 G C 1.928 176.849 174.900 0.035 0.000 1.130 97 G CA 0.939 46.071 45.100 0.052 0.000 0.760 97 G HN 0.500 nan 8.290 nan 0.000 0.557 98 G N -0.584 108.229 108.800 0.021 0.000 2.880 98 G HA2 0.231 4.191 3.960 -0.000 0.000 0.209 98 G HA3 0.231 4.191 3.960 -0.000 0.000 0.209 98 G C 1.140 176.085 174.900 0.075 0.000 1.157 98 G CA 1.320 46.438 45.100 0.029 0.000 0.779 98 G HN 0.613 nan 8.290 nan 0.000 0.539 99 T N -2.812 111.774 114.554 0.054 0.000 3.442 99 T HA 0.216 4.566 4.350 -0.000 0.000 0.295 99 T C -0.334 174.439 174.700 0.121 0.000 1.007 99 T CA -0.536 61.605 62.100 0.068 0.000 0.962 99 T CB 0.557 69.342 68.868 -0.139 0.000 1.187 99 T HN -0.016 nan 8.240 nan 0.000 0.490 100 D N 1.666 122.160 120.400 0.156 0.000 2.450 100 D HA 0.030 4.670 4.640 -0.000 0.000 0.247 100 D C 1.309 177.659 176.300 0.083 0.000 1.162 100 D CA -0.233 53.821 54.000 0.091 0.000 0.879 100 D CB 1.282 42.095 40.800 0.022 0.000 1.163 100 D HN 0.206 nan 8.370 nan 0.000 0.472 101 L N 5.582 126.786 121.223 -0.033 0.000 2.051 101 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 101 L C 2.056 178.669 176.870 -0.429 0.000 1.076 101 L CA 1.714 56.460 54.840 -0.156 0.000 0.758 101 L CB -0.194 41.715 42.059 -0.250 0.000 0.890 101 L HN 0.584 nan 8.230 nan 0.000 0.433 102 L N -1.417 119.454 121.223 -0.586 0.000 2.456 102 L HA -0.107 4.233 4.340 -0.000 0.000 0.224 102 L C 2.106 178.824 176.870 -0.254 0.000 1.148 102 L CA 0.830 55.229 54.840 -0.734 0.000 0.825 102 L CB -0.685 41.057 42.059 -0.527 0.000 0.937 102 L HN 0.230 nan 8.230 nan 0.000 0.450 103 S N -1.740 113.849 115.700 -0.185 0.000 2.558 103 S HA 0.061 4.531 4.470 -0.000 0.000 0.217 103 S C -0.043 174.241 174.600 -0.527 0.000 0.975 103 S CA 0.193 58.211 58.200 -0.304 0.000 0.912 103 S CB -0.033 62.931 63.200 -0.394 0.000 0.776 103 S HN 0.243 nan 8.310 nan 0.000 0.526 104 Y N 2.072 122.348 120.300 -0.040 0.000 2.328 104 Y HA 0.515 5.065 4.550 -0.000 0.000 0.333 104 Y C 0.333 176.281 175.900 0.080 0.000 0.958 104 Y CA -1.058 57.039 58.100 -0.005 0.000 1.167 104 Y CB 0.768 39.227 38.460 -0.003 0.000 1.151 104 Y HN -0.159 nan 8.280 nan 0.000 0.470 105 R N 1.609 122.128 120.500 0.032 0.000 2.643 105 R HA 0.773 5.113 4.340 -0.000 0.000 0.272 105 R C -0.170 176.157 176.300 0.044 0.000 0.995 105 R CA -1.124 54.979 56.100 0.006 0.000 1.032 105 R CB 1.270 31.379 30.300 -0.319 0.000 1.126 105 R HN 0.729 nan 8.270 nan 0.000 0.505 106 A N 0.697 123.537 122.820 0.033 0.000 2.332 106 A HA 0.150 4.470 4.320 -0.000 0.000 0.258 106 A C 0.353 177.977 177.584 0.067 0.000 1.087 106 A CA -0.168 51.891 52.037 0.037 0.000 0.802 106 A CB 0.251 19.230 19.000 -0.036 0.000 1.042 106 A HN 0.658 nan 8.150 nan 0.000 0.489 107 D N -0.466 119.975 120.400 0.069 0.000 2.277 107 D HA 0.386 5.026 4.640 -0.000 0.000 0.209 107 D C 0.499 176.825 176.300 0.043 0.000 0.970 107 D CA 1.715 55.761 54.000 0.076 0.000 0.874 107 D CB 0.527 41.368 40.800 0.069 0.000 0.982 107 D HN 0.771 nan 8.370 nan 0.000 0.504 108 A N 0.387 123.225 122.820 0.030 0.000 2.601 108 A HA 0.553 4.872 4.320 -0.000 0.000 0.291 108 A C -2.644 174.956 177.584 0.026 0.000 1.075 108 A CA -0.954 51.098 52.037 0.025 0.000 0.671 108 A CB 1.015 20.050 19.000 0.060 0.000 1.277 108 A HN -0.157 nan 8.150 nan 0.000 0.417 109 P HA 0.254 nan 4.420 nan 0.000 0.277 109 P C 0.478 177.746 177.300 -0.053 0.000 1.271 109 P CA -0.218 62.908 63.100 0.044 0.000 0.795 109 P CB 0.926 32.718 31.700 0.153 0.000 1.101 110 E N 0.339 120.530 120.200 -0.016 0.000 2.118 110 E HA -0.219 4.130 4.350 -0.000 0.000 0.195 110 E C 1.755 178.310 176.600 -0.074 0.000 0.992 110 E CA 1.527 57.904 56.400 -0.038 0.000 0.804 110 E CB -0.367 29.327 29.700 -0.011 0.000 0.741 110 E HN 0.500 nan 8.360 nan 0.000 0.458 111 A N 1.084 123.880 122.820 -0.040 0.000 1.940 111 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 111 A C 2.118 179.577 177.584 -0.209 0.000 1.176 111 A CA 1.347 53.375 52.037 -0.014 0.000 0.631 111 A CB -0.543 18.572 19.000 0.192 0.000 0.814 111 A HN 0.380 nan 8.150 nan 0.000 0.446 112 L N -0.159 120.700 121.223 -0.605 0.000 2.072 112 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 112 L C 2.315 178.915 176.870 -0.449 0.000 1.079 112 L CA 1.809 56.097 54.840 -0.920 0.000 0.752 112 L CB -0.556 40.720 42.059 -1.305 0.000 0.906 112 L HN 0.129 nan 8.230 nan 0.000 0.436 113 V N 0.285 120.029 119.914 -0.284 0.000 2.343 113 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 113 V C 2.810 178.818 176.094 -0.144 0.000 1.051 113 V CA 2.150 64.356 62.300 -0.156 0.000 1.036 113 V CB -0.897 30.900 31.823 -0.042 0.000 0.654 113 V HN 0.526 nan 8.190 nan 0.000 0.451 114 R N 0.124 120.546 120.500 -0.130 0.000 2.092 114 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 114 R C 2.314 178.528 176.300 -0.143 0.000 1.119 114 R CA 1.462 57.503 56.100 -0.099 0.000 0.970 114 R CB -0.358 29.903 30.300 -0.066 0.000 0.864 114 R HN 0.493 nan 8.270 nan 0.000 0.440 115 A N 0.959 123.663 122.820 -0.193 0.000 1.902 115 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 115 A C 2.049 179.413 177.584 -0.367 0.000 1.181 115 A CA 1.359 53.264 52.037 -0.222 0.000 0.623 115 A CB -0.434 18.447 19.000 -0.198 0.000 0.818 115 A HN 0.470 nan 8.150 nan 0.000 0.443 116 Q N -0.668 118.832 119.800 -0.501 0.000 2.084 116 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 116 Q C 2.438 178.160 176.000 -0.463 0.000 0.978 116 Q CA 1.307 56.600 55.803 -0.850 0.000 0.844 116 Q CB -0.396 27.839 28.738 -0.839 0.000 0.898 116 Q HN 0.684 nan 8.270 nan 0.000 0.426 117 A N 1.597 124.292 122.820 -0.209 0.000 1.902 117 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 117 A C 1.933 179.493 177.584 -0.040 0.000 1.181 117 A CA 1.408 53.412 52.037 -0.055 0.000 0.623 117 A CB -0.353 18.639 19.000 -0.013 0.000 0.818 117 A HN 0.284 nan 8.150 nan 0.000 0.443 118 E N -0.682 119.467 120.200 -0.084 0.000 2.106 118 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 118 E C 2.112 178.690 176.600 -0.036 0.000 0.984 118 E CA 1.176 57.547 56.400 -0.049 0.000 0.806 118 E CB -0.406 29.257 29.700 -0.061 0.000 0.750 118 E HN 0.603 nan 8.360 nan 0.000 0.458 119 G N 0.178 108.913 108.800 -0.109 0.000 2.426 119 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 119 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 119 G C 0.989 176.001 174.900 0.187 0.000 1.156 119 G CA 0.084 45.163 45.100 -0.036 0.000 0.802 119 G HN 0.172 nan 8.290 nan 0.000 0.534 120 W N 1.182 122.478 121.300 -0.007 0.000 2.630 120 W HA 0.254 4.914 4.660 -0.000 0.000 0.271 120 W C 1.690 178.216 176.519 0.013 0.000 1.244 120 W CA -0.119 57.225 57.345 -0.001 0.000 1.353 120 W CB -0.639 28.815 29.460 -0.010 0.000 1.080 120 W HN 0.140 nan 8.180 nan 0.000 0.594 121 D N 0.468 121.000 120.400 0.221 0.000 2.158 121 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 121 D C -0.664 175.715 176.300 0.131 0.000 0.995 121 D CA 1.594 55.681 54.000 0.144 0.000 0.846 121 D CB -1.697 39.160 40.800 0.096 0.000 0.941 121 D HN 0.113 nan 8.370 nan 0.000 0.456 122 P HA -0.063 nan 4.420 nan 0.000 0.218 122 P C 1.668 179.068 177.300 0.167 0.000 1.149 122 P CA 0.764 63.937 63.100 0.122 0.000 0.817 122 P CB 0.038 31.793 31.700 0.091 0.000 0.785 123 L N -1.692 119.632 121.223 0.169 0.000 2.179 123 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 123 L C 2.182 179.198 176.870 0.243 0.000 1.096 123 L CA 0.680 55.644 54.840 0.206 0.000 0.779 123 L CB -0.564 41.559 42.059 0.108 0.000 0.922 123 L HN -0.074 nan 8.230 nan 0.000 0.443 124 I N 0.106 120.770 120.570 0.157 0.000 2.226 124 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 124 I C 2.110 178.286 176.117 0.099 0.000 1.100 124 I CA 1.462 62.825 61.300 0.104 0.000 1.374 124 I CB -0.987 37.056 38.000 0.072 0.000 1.057 124 I HN 0.282 nan 8.210 nan 0.000 0.413 125 D N -0.317 120.153 120.400 0.117 0.000 2.104 125 D HA -0.253 4.387 4.640 -0.000 0.000 0.194 125 D C 1.894 178.255 176.300 0.101 0.000 0.994 125 D CA 1.122 55.177 54.000 0.092 0.000 0.830 125 D CB -0.502 40.358 40.800 0.100 0.000 0.959 125 D HN 0.461 nan 8.370 nan 0.000 0.452 126 W N 2.061 123.365 121.300 0.007 0.000 2.335 126 W HA -0.208 4.452 4.660 -0.000 0.000 0.311 126 W C 2.380 178.896 176.519 -0.005 0.000 1.213 126 W CA 2.585 59.931 57.345 0.002 0.000 1.274 126 W CB -0.415 29.046 29.460 0.002 0.000 1.148 126 W HN -0.026 nan 8.180 nan 0.000 0.498 127 A N 0.530 123.298 122.820 -0.087 0.000 1.933 127 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 127 A C 2.094 179.504 177.584 -0.291 0.000 1.175 127 A CA 2.417 54.252 52.037 -0.338 0.000 0.628 127 A CB -1.487 17.486 19.000 -0.045 0.000 0.814 127 A HN 0.448 nan 8.150 nan 0.000 0.444 128 A N -1.225 121.503 122.820 -0.153 0.000 1.969 128 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 128 A C 2.268 179.763 177.584 -0.148 0.000 1.169 128 A CA 2.200 54.166 52.037 -0.117 0.000 0.635 128 A CB -0.849 18.118 19.000 -0.055 0.000 0.810 128 A HN 0.433 nan 8.150 nan 0.000 0.445 129 T N -0.523 113.922 114.554 -0.183 0.000 2.739 129 T HA -0.032 4.318 4.350 -0.000 0.000 0.249 129 T C 1.826 176.374 174.700 -0.254 0.000 1.050 129 T CA 1.128 63.126 62.100 -0.170 0.000 1.165 129 T CB -0.230 68.572 68.868 -0.111 0.000 0.872 129 T HN 0.381 nan 8.240 nan 0.000 0.411 130 E N 1.326 121.253 120.200 -0.454 0.000 2.150 130 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 130 E C 1.927 178.263 176.600 -0.440 0.000 0.985 130 E CA 0.807 56.914 56.400 -0.488 0.000 0.814 130 E CB -0.209 29.016 29.700 -0.791 0.000 0.752 130 E HN 0.452 nan 8.360 nan 0.000 0.466 131 L N -0.334 120.579 121.223 -0.516 0.000 2.693 131 L HA 0.260 4.600 4.340 -0.000 0.000 0.235 131 L C 0.171 176.918 176.870 -0.205 0.000 1.127 131 L CA -0.206 54.431 54.840 -0.339 0.000 0.914 131 L CB 0.195 42.028 42.059 -0.376 0.000 1.193 131 L HN -0.080 nan 8.230 nan 0.000 0.502 132 R N 0.365 120.750 120.500 -0.192 0.000 3.422 132 R HA -0.177 4.163 4.340 -0.000 0.000 0.267 132 R C 0.076 176.315 176.300 -0.102 0.000 1.074 132 R CA 0.566 56.594 56.100 -0.121 0.000 0.718 132 R CB -1.999 28.248 30.300 -0.087 0.000 1.157 132 R HN 0.352 nan 8.270 nan 0.000 0.440 133 A N 0.977 123.725 122.820 -0.120 0.000 2.893 133 A HA 0.415 4.735 4.320 -0.000 0.000 0.333 133 A C -2.265 175.275 177.584 -0.073 0.000 1.152 133 A CA -1.220 50.765 52.037 -0.087 0.000 0.782 133 A CB 0.739 19.685 19.000 -0.090 0.000 1.108 133 A HN 0.009 nan 8.150 nan 0.000 0.469 134 P HA 0.355 nan 4.420 nan 0.000 0.287 134 P C -0.590 176.689 177.300 -0.036 0.000 1.294 134 P CA 0.090 63.165 63.100 -0.042 0.000 0.776 134 P CB 1.158 32.837 31.700 -0.035 0.000 0.889 135 L N 4.418 125.620 121.223 -0.035 0.000 2.325 135 L HA 0.439 4.779 4.340 -0.000 0.000 0.279 135 L C 1.242 178.081 176.870 -0.051 0.000 1.054 135 L CA -0.927 53.887 54.840 -0.044 0.000 0.804 135 L CB 1.221 43.250 42.059 -0.050 0.000 1.200 135 L HN 0.255 nan 8.230 nan 0.000 0.436 136 R N 2.524 122.986 120.500 -0.063 0.000 2.441 136 R HA 0.423 4.763 4.340 -0.000 0.000 0.284 136 R C -0.689 175.540 176.300 -0.119 0.000 1.070 136 R CA -0.606 55.454 56.100 -0.066 0.000 1.047 136 R CB 0.841 31.108 30.300 -0.055 0.000 1.016 136 R HN 0.333 nan 8.270 nan 0.000 0.477 137 I N 1.635 122.147 120.570 -0.096 0.000 2.385 137 I HA 0.154 4.324 4.170 -0.000 0.000 0.294 137 I C 0.719 176.740 176.117 -0.159 0.000 0.988 137 I CA -0.215 60.992 61.300 -0.155 0.000 1.265 137 I CB 1.318 39.268 38.000 -0.084 0.000 1.388 137 I HN 0.547 nan 8.210 nan 0.000 0.480 138 T N 5.185 119.557 114.554 -0.304 0.000 2.823 138 T HA 0.491 4.840 4.350 -0.000 0.000 0.279 138 T C -0.748 173.842 174.700 -0.182 0.000 0.998 138 T CA -0.457 61.532 62.100 -0.186 0.000 0.994 138 T CB 0.339 69.066 68.868 -0.235 0.000 0.960 138 T HN 0.511 nan 8.240 nan 0.000 0.448 139 H N 2.378 121.448 119.070 0.001 0.000 2.597 139 H HA 0.652 5.208 4.556 -0.000 0.000 0.303 139 H C 0.948 176.310 175.328 0.057 0.000 1.057 139 H CA 0.972 57.040 56.048 0.034 0.000 1.261 139 H CB 1.002 30.774 29.762 0.017 0.000 1.397 139 H HN 1.257 nan 8.280 nan 0.000 0.461 140 G N 0.570 109.460 108.800 0.150 0.000 2.384 140 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.204 140 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.204 140 G C 0.395 175.386 174.900 0.152 0.000 1.237 140 G CA -0.222 44.958 45.100 0.132 0.000 1.060 140 G HN 0.917 nan 8.290 nan 0.000 0.514 141 V N -1.658 118.324 119.914 0.113 0.000 3.621 141 V HA 0.539 4.658 4.120 -0.000 0.000 0.285 141 V C 1.158 177.314 176.094 0.102 0.000 1.346 141 V CA 0.551 62.910 62.300 0.097 0.000 1.104 141 V CB -0.135 31.714 31.823 0.043 0.000 0.913 141 V HN 0.628 nan 8.190 nan 0.000 0.432 142 I N 3.208 123.844 120.570 0.111 0.000 2.294 142 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 142 I C -2.139 174.059 176.117 0.135 0.000 1.098 142 I CA -1.708 59.649 61.300 0.095 0.000 1.277 142 I CB 0.586 38.626 38.000 0.066 0.000 1.434 142 I HN 0.111 nan 8.210 nan 0.000 0.498 143 P HA -0.096 nan 4.420 nan 0.000 0.260 143 P C -0.343 177.018 177.300 0.102 0.000 1.172 143 P CA 0.088 63.319 63.100 0.219 0.000 0.760 143 P CB 0.504 32.301 31.700 0.161 0.000 0.773 144 V N 6.382 126.323 119.914 0.044 0.000 2.406 144 V HA 0.357 4.477 4.120 -0.000 0.000 0.272 144 V C -1.980 174.112 176.094 -0.004 0.000 1.043 144 V CA -2.369 59.926 62.300 -0.007 0.000 0.915 144 V CB 0.808 32.591 31.823 -0.066 0.000 0.988 144 V HN 0.500 nan 8.190 nan 0.000 0.466 145 P HA 0.180 nan 4.420 nan 0.000 0.267 145 P C -0.923 176.372 177.300 -0.009 0.000 1.205 145 P CA -0.043 63.059 63.100 0.004 0.000 0.765 145 P CB 0.743 32.446 31.700 0.005 0.000 0.828 146 Q N 1.328 121.123 119.800 -0.008 0.000 2.221 146 Q HA 0.184 4.524 4.340 -0.000 0.000 0.242 146 Q C 0.131 176.124 176.000 -0.011 0.000 0.940 146 Q CA -0.384 55.409 55.803 -0.015 0.000 0.896 146 Q CB 0.994 29.724 28.738 -0.014 0.000 1.226 146 Q HN 0.507 nan 8.270 nan 0.000 0.463 147 D N 1.807 122.199 120.400 -0.014 0.000 2.401 147 D HA 0.026 4.666 4.640 -0.000 0.000 0.254 147 D C -1.687 174.608 176.300 -0.009 0.000 1.192 147 D CA -1.436 52.557 54.000 -0.011 0.000 0.885 147 D CB 1.172 41.963 40.800 -0.014 0.000 1.147 147 D HN 0.105 nan 8.370 nan 0.000 0.478 148 P HA -0.171 nan 4.420 nan 0.000 0.216 148 P C 1.550 178.847 177.300 -0.004 0.000 1.153 148 P CA 0.629 63.727 63.100 -0.004 0.000 0.858 148 P CB 0.319 32.018 31.700 -0.002 0.000 0.789 149 V N -0.855 119.055 119.914 -0.006 0.000 2.515 149 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 149 V C 2.407 178.495 176.094 -0.010 0.000 1.058 149 V CA 1.449 63.746 62.300 -0.006 0.000 1.064 149 V CB -1.005 30.814 31.823 -0.008 0.000 0.675 149 V HN -0.023 nan 8.190 nan 0.000 0.461 150 V N -0.080 119.826 119.914 -0.014 0.000 2.358 150 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 150 V C 2.251 178.336 176.094 -0.014 0.000 1.047 150 V CA 1.826 64.115 62.300 -0.019 0.000 1.035 150 V CB -0.463 31.346 31.823 -0.023 0.000 0.658 150 V HN 0.451 nan 8.190 nan 0.000 0.452 151 L N -0.891 120.328 121.223 -0.008 0.000 2.141 151 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 151 L C 2.323 179.194 176.870 0.002 0.000 1.094 151 L CA 1.267 56.106 54.840 -0.002 0.000 0.763 151 L CB -0.461 41.597 42.059 -0.001 0.000 0.908 151 L HN 0.305 nan 8.230 nan 0.000 0.437 152 L N -0.540 120.684 121.223 0.001 0.000 2.156 152 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 152 L C 2.621 179.496 176.870 0.007 0.000 1.095 152 L CA 0.964 55.807 54.840 0.007 0.000 0.770 152 L CB -0.340 41.722 42.059 0.006 0.000 0.914 152 L HN 0.184 nan 8.230 nan 0.000 0.439 153 K N 0.172 120.572 120.400 -0.000 0.000 2.148 153 K HA -0.095 4.224 4.320 -0.000 0.000 0.204 153 K C 2.072 178.671 176.600 -0.002 0.000 1.050 153 K CA 1.065 57.349 56.287 -0.004 0.000 0.942 153 K CB -0.027 32.463 32.500 -0.018 0.000 0.724 153 K HN 0.290 nan 8.250 nan 0.000 0.446 154 L N 0.183 121.404 121.223 -0.002 0.000 2.072 154 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 154 L C 2.410 179.290 176.870 0.015 0.000 1.079 154 L CA 1.089 55.930 54.840 0.002 0.000 0.752 154 L CB -0.322 41.739 42.059 0.003 0.000 0.906 154 L HN 0.098 nan 8.230 nan 0.000 0.436 155 R N 0.179 120.690 120.500 0.019 0.000 2.081 155 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 155 R C 2.464 178.788 176.300 0.040 0.000 1.131 155 R CA 1.338 57.454 56.100 0.027 0.000 0.960 155 R CB -0.573 29.742 30.300 0.026 0.000 0.856 155 R HN 0.343 nan 8.270 nan 0.000 0.436 156 A N 1.332 124.175 122.820 0.038 0.000 1.902 156 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 156 A C 2.087 179.708 177.584 0.060 0.000 1.181 156 A CA 1.740 53.808 52.037 0.051 0.000 0.623 156 A CB -0.424 18.598 19.000 0.037 0.000 0.818 156 A HN 0.305 nan 8.150 nan 0.000 0.443 157 E N 0.085 120.310 120.200 0.042 0.000 2.085 157 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 157 E C 1.731 178.372 176.600 0.069 0.000 0.994 157 E CA 1.889 58.318 56.400 0.047 0.000 0.801 157 E CB -0.438 29.275 29.700 0.022 0.000 0.743 157 E HN 0.270 nan 8.360 nan 0.000 0.453 158 V N 0.613 120.560 119.914 0.055 0.000 2.379 158 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 158 V C 2.320 178.470 176.094 0.093 0.000 1.044 158 V CA 1.635 63.965 62.300 0.050 0.000 1.036 158 V CB -0.821 31.006 31.823 0.006 0.000 0.664 158 V HN 0.454 nan 8.190 nan 0.000 0.453 159 A N 0.530 123.422 122.820 0.119 0.000 2.216 159 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 159 A C 2.286 180.071 177.584 0.334 0.000 1.160 159 A CA 1.458 53.643 52.037 0.246 0.000 0.725 159 A CB -0.475 18.650 19.000 0.208 0.000 0.784 159 A HN 0.664 nan 8.150 nan 0.000 0.472 160 S N -0.862 114.972 115.700 0.223 0.000 2.593 160 S HA 0.342 4.812 4.470 -0.000 0.000 0.217 160 S C 0.448 175.186 174.600 0.229 0.000 0.966 160 S CA -0.415 57.899 58.200 0.190 0.000 0.914 160 S CB -0.549 62.728 63.200 0.128 0.000 0.776 160 S HN 0.364 nan 8.310 nan 0.000 0.523 161 L N 2.664 124.078 121.223 0.319 0.000 2.439 161 L HA 0.396 4.736 4.340 -0.000 0.000 0.259 161 L C 0.423 177.530 176.870 0.395 0.000 1.129 161 L CA -1.013 54.029 54.840 0.337 0.000 0.803 161 L CB 0.419 42.684 42.059 0.344 0.000 1.161 161 L HN 0.339 nan 8.230 nan 0.000 0.462 162 D N 0.355 120.936 120.400 0.301 0.000 2.358 162 D HA 0.104 4.744 4.640 -0.000 0.000 0.244 162 D C -2.187 174.364 176.300 0.419 0.000 1.163 162 D CA -1.568 52.590 54.000 0.263 0.000 0.945 162 D CB 0.767 41.663 40.800 0.159 0.000 1.152 162 D HN 0.185 nan 8.370 nan 0.000 0.451 163 P HA -0.105 nan 4.420 nan 0.000 0.215 163 P C 1.250 178.730 177.300 0.300 0.000 1.153 163 P CA 1.038 64.397 63.100 0.431 0.000 0.853 163 P CB -0.040 31.864 31.700 0.340 0.000 0.788 164 F N -0.404 119.658 119.950 0.188 0.000 2.186 164 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 164 F C 2.521 178.461 175.800 0.233 0.000 1.090 164 F CA 1.838 59.958 58.000 0.199 0.000 1.307 164 F CB -1.454 37.553 39.000 0.011 0.000 1.019 164 F HN -0.081 nan 8.300 nan 0.000 0.489 165 G N -0.275 108.727 108.800 0.337 0.000 2.402 165 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 165 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 165 G C 1.665 176.844 174.900 0.465 0.000 1.162 165 G CA 0.785 46.135 45.100 0.417 0.000 0.777 165 G HN 0.304 nan 8.290 nan 0.000 0.539 166 L N 1.126 122.546 121.223 0.329 0.000 2.079 166 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 166 L C 2.882 179.848 176.870 0.160 0.000 1.081 166 L CA 2.464 57.411 54.840 0.177 0.000 0.752 166 L CB -0.867 41.200 42.059 0.013 0.000 0.896 166 L HN 0.187 nan 8.230 nan 0.000 0.433 167 T N -0.303 114.359 114.554 0.181 0.000 2.746 167 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 167 T C 1.901 176.710 174.700 0.182 0.000 1.039 167 T CA 1.351 63.520 62.100 0.114 0.000 1.142 167 T CB -0.507 68.396 68.868 0.059 0.000 0.866 167 T HN 0.538 nan 8.240 nan 0.000 0.444 168 A N 1.211 124.257 122.820 0.376 0.000 1.898 168 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 168 A C 2.222 179.931 177.584 0.208 0.000 1.181 168 A CA 1.163 53.434 52.037 0.392 0.000 0.620 168 A CB -0.805 18.568 19.000 0.621 0.000 0.819 168 A HN 0.406 nan 8.150 nan 0.000 0.442 169 L N -0.604 120.724 121.223 0.174 0.000 2.131 169 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 169 L C 2.311 179.174 176.870 -0.011 0.000 1.092 169 L CA 2.370 57.219 54.840 0.016 0.000 0.759 169 L CB -0.770 41.280 42.059 -0.015 0.000 0.903 169 L HN 0.632 nan 8.230 nan 0.000 0.435 170 H N 0.011 119.050 119.070 -0.052 0.000 2.255 170 H HA -0.229 4.327 4.556 -0.000 0.000 0.290 170 H C 1.592 176.845 175.328 -0.125 0.000 1.087 170 H CA 2.492 58.483 56.048 -0.095 0.000 1.213 170 H CB -0.078 29.639 29.762 -0.076 0.000 1.349 170 H HN 0.387 nan 8.280 nan 0.000 0.487 171 D N 0.431 120.898 120.400 0.112 0.000 2.178 171 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 171 D C 2.587 178.840 176.300 -0.078 0.000 0.974 171 D CA 0.443 54.457 54.000 0.024 0.000 0.841 171 D CB -0.300 40.526 40.800 0.043 0.000 0.953 171 D HN 0.378 nan 8.370 nan 0.000 0.478 172 L N -0.025 121.149 121.223 -0.082 0.000 2.362 172 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 172 L C 2.075 178.837 176.870 -0.180 0.000 1.134 172 L CA 0.354 55.127 54.840 -0.112 0.000 0.807 172 L CB 0.060 42.049 42.059 -0.116 0.000 0.927 172 L HN -0.035 nan 8.230 nan 0.000 0.447 173 V N -1.248 118.504 119.914 -0.271 0.000 2.627 173 V HA -0.133 3.987 4.120 -0.000 0.000 0.239 173 V C 2.572 178.302 176.094 -0.606 0.000 1.077 173 V CA 1.701 63.749 62.300 -0.420 0.000 1.103 173 V CB 0.042 31.562 31.823 -0.505 0.000 0.802 173 V HN 0.555 nan 8.190 nan 0.000 0.482 174 T N -1.131 113.046 114.554 -0.629 0.000 2.904 174 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 174 T C 1.875 176.450 174.700 -0.210 0.000 1.059 174 T CA 1.229 62.998 62.100 -0.551 0.000 1.137 174 T CB -0.346 68.264 68.868 -0.430 0.000 0.879 174 T HN 0.297 nan 8.240 nan 0.000 0.467 175 L N 1.435 122.574 121.223 -0.139 0.000 2.023 175 L HA 0.069 4.409 4.340 -0.000 0.000 0.205 175 L C 0.164 177.024 176.870 -0.016 0.000 1.073 175 L CA 1.236 56.052 54.840 -0.039 0.000 0.745 175 L CB -1.657 40.395 42.059 -0.012 0.000 0.900 175 L HN 0.273 nan 8.230 nan 0.000 0.435 176 P HA -0.028 nan 4.420 nan 0.000 0.231 176 P C 0.863 178.143 177.300 -0.033 0.000 1.168 176 P CA 1.435 64.525 63.100 -0.017 0.000 0.779 176 P CB 0.247 31.927 31.700 -0.033 0.000 0.844 177 G N -0.142 108.620 108.800 -0.062 0.000 2.212 177 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.255 177 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.255 177 G C -0.094 174.841 174.900 0.058 0.000 1.062 177 G CA 0.130 45.266 45.100 0.060 0.000 0.815 177 G HN 0.682 nan 8.290 nan 0.000 0.497 178 S N -1.065 114.586 115.700 -0.081 0.000 2.668 178 S HA 0.514 4.984 4.470 -0.000 0.000 0.277 178 S C 0.774 175.311 174.600 -0.105 0.000 1.170 178 S CA -0.009 58.150 58.200 -0.068 0.000 0.994 178 S CB 1.255 64.367 63.200 -0.147 0.000 1.051 178 S HN 1.207 nan 8.310 nan 0.000 0.484 179 L N 6.180 127.387 121.223 -0.027 0.000 2.156 179 L HA 0.184 4.524 4.340 -0.000 0.000 0.208 179 L C 1.577 178.432 176.870 -0.025 0.000 1.095 179 L CA 1.646 56.462 54.840 -0.040 0.000 0.770 179 L CB -0.441 41.639 42.059 0.034 0.000 0.914 179 L HN 0.790 nan 8.230 nan 0.000 0.439 180 I N -0.681 119.885 120.570 -0.007 0.000 2.252 180 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 180 I C 2.469 178.594 176.117 0.013 0.000 1.102 180 I CA 1.236 62.570 61.300 0.057 0.000 1.385 180 I CB -1.188 36.843 38.000 0.052 0.000 1.064 180 I HN 0.271 nan 8.210 nan 0.000 0.414 181 L N 0.320 121.496 121.223 -0.078 0.000 2.141 181 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 181 L C 2.589 179.380 176.870 -0.132 0.000 1.094 181 L CA 1.320 56.090 54.840 -0.118 0.000 0.763 181 L CB -0.978 41.005 42.059 -0.127 0.000 0.908 181 L HN 0.283 nan 8.230 nan 0.000 0.437 182 G N 0.098 108.820 108.800 -0.130 0.000 2.404 182 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 182 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 182 G C 1.606 176.402 174.900 -0.172 0.000 1.174 182 G CA 0.328 45.332 45.100 -0.160 0.000 0.780 182 G HN 0.207 nan 8.290 nan 0.000 0.537 183 L N 0.752 121.921 121.223 -0.089 0.000 2.131 183 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 183 L C 3.360 180.217 176.870 -0.022 0.000 1.092 183 L CA 0.863 55.687 54.840 -0.028 0.000 0.759 183 L CB -0.341 41.791 42.059 0.122 0.000 0.903 183 L HN 0.311 nan 8.230 nan 0.000 0.435 184 A N -0.425 122.312 122.820 -0.138 0.000 1.969 184 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 184 A C 2.323 179.674 177.584 -0.388 0.000 1.169 184 A CA 1.508 53.215 52.037 -0.551 0.000 0.635 184 A CB -0.589 18.007 19.000 -0.673 0.000 0.810 184 A HN 0.198 nan 8.150 nan 0.000 0.445 185 V N 0.860 120.604 119.914 -0.284 0.000 2.323 185 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 185 V C 2.465 178.349 176.094 -0.349 0.000 1.041 185 V CA 1.852 64.000 62.300 -0.253 0.000 1.025 185 V CB -0.757 30.942 31.823 -0.207 0.000 0.656 185 V HN 0.772 nan 8.190 nan 0.000 0.451 186 I N -1.612 118.630 120.570 -0.546 0.000 2.830 186 I HA -0.078 4.091 4.170 -0.000 0.000 0.263 186 I C 2.174 177.984 176.117 -0.512 0.000 1.230 186 I CA 1.417 62.084 61.300 -1.055 0.000 1.480 186 I CB -0.435 36.509 38.000 -1.760 0.000 1.095 186 I HN 0.108 nan 8.210 nan 0.000 0.455 187 R N 1.523 121.899 120.500 -0.206 0.000 2.317 187 R HA 0.240 4.580 4.340 -0.000 0.000 0.208 187 R C 1.293 177.626 176.300 0.055 0.000 0.914 187 R CA 0.561 56.683 56.100 0.037 0.000 1.060 187 R CB 0.395 30.834 30.300 0.231 0.000 1.015 187 R HN 0.638 nan 8.270 nan 0.000 0.498 188 G N 1.886 110.670 108.800 -0.025 0.000 2.148 188 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.254 188 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.254 188 G C 0.888 175.737 174.900 -0.085 0.000 0.981 188 G CA 0.666 45.771 45.100 0.009 0.000 0.670 188 G HN 0.299 nan 8.290 nan 0.000 0.528 189 R N 0.714 121.058 120.500 -0.260 0.000 2.119 189 R HA 0.364 4.704 4.340 -0.000 0.000 0.222 189 R C 1.380 177.484 176.300 -0.327 0.000 1.088 189 R CA 1.857 57.697 56.100 -0.433 0.000 0.984 189 R CB -0.203 29.406 30.300 -1.152 0.000 0.884 189 R HN 1.096 nan 8.270 nan 0.000 0.447 190 I N -2.574 117.834 120.570 -0.272 0.000 3.102 190 I HA 0.486 4.656 4.170 -0.000 0.000 0.310 190 I C -1.485 174.572 176.117 -0.100 0.000 1.246 190 I CA -1.465 59.735 61.300 -0.166 0.000 0.979 190 I CB 2.136 40.032 38.000 -0.173 0.000 1.267 190 I HN -0.083 nan 8.210 nan 0.000 0.451 191 D N 2.440 122.812 120.400 -0.045 0.000 2.487 191 D HA 0.578 5.218 4.640 -0.000 0.000 0.262 191 D C 0.946 177.242 176.300 -0.007 0.000 1.130 191 D CA -0.280 53.718 54.000 -0.002 0.000 1.038 191 D CB 1.374 42.190 40.800 0.026 0.000 1.142 191 D HN 0.714 nan 8.370 nan 0.000 0.575 192 A N -0.383 122.446 122.820 0.015 0.000 1.902 192 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 192 A C -0.505 177.106 177.584 0.045 0.000 1.181 192 A CA 1.363 53.409 52.037 0.015 0.000 0.623 192 A CB -1.685 17.326 19.000 0.019 0.000 0.818 192 A HN 0.567 nan 8.150 nan 0.000 0.443 193 P HA -0.055 nan 4.420 nan 0.000 0.218 193 P C 1.380 178.738 177.300 0.097 0.000 1.149 193 P CA 1.534 64.683 63.100 0.081 0.000 0.817 193 P CB -0.107 31.626 31.700 0.054 0.000 0.785 194 T N -0.732 113.854 114.554 0.052 0.000 2.812 194 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 194 T C 1.890 176.616 174.700 0.044 0.000 1.042 194 T CA 1.478 63.601 62.100 0.037 0.000 1.140 194 T CB -0.852 68.019 68.868 0.004 0.000 0.870 194 T HN 0.011 nan 8.240 nan 0.000 0.445 195 A N 1.084 123.922 122.820 0.029 0.000 1.933 195 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 195 A C 2.009 179.636 177.584 0.071 0.000 1.175 195 A CA 2.252 54.301 52.037 0.020 0.000 0.628 195 A CB -0.910 18.078 19.000 -0.020 0.000 0.814 195 A HN 0.647 nan 8.150 nan 0.000 0.444 196 H N 0.055 119.130 119.070 0.008 0.000 2.321 196 H HA 0.039 4.595 4.556 -0.000 0.000 0.300 196 H C 2.184 177.543 175.328 0.053 0.000 1.087 196 H CA 2.010 58.072 56.048 0.024 0.000 1.319 196 H CB -0.373 29.399 29.762 0.017 0.000 1.379 196 H HN 0.367 nan 8.280 nan 0.000 0.501 197 A N 0.666 123.478 122.820 -0.012 0.000 1.908 197 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 197 A C 2.615 180.201 177.584 0.003 0.000 1.181 197 A CA 1.635 53.643 52.037 -0.048 0.000 0.627 197 A CB -0.966 18.049 19.000 0.024 0.000 0.818 197 A HN 0.486 nan 8.150 nan 0.000 0.445 198 L N 0.342 121.614 121.223 0.082 0.000 2.046 198 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 198 L C 3.018 180.128 176.870 0.399 0.000 1.077 198 L CA 1.654 56.640 54.840 0.243 0.000 0.747 198 L CB -0.483 41.730 42.059 0.258 0.000 0.896 198 L HN 0.627 nan 8.230 nan 0.000 0.432 199 S N 0.557 116.367 115.700 0.184 0.000 2.447 199 S HA -0.183 4.287 4.470 -0.000 0.000 0.233 199 S C 1.683 176.383 174.600 0.167 0.000 1.006 199 S CA 0.669 58.967 58.200 0.164 0.000 0.957 199 S CB -0.379 62.837 63.200 0.026 0.000 0.773 199 S HN 0.579 nan 8.310 nan 0.000 0.507 200 R N 0.360 120.879 120.500 0.033 0.000 2.515 200 R HA 0.452 4.792 4.340 -0.000 0.000 0.294 200 R C 1.176 177.499 176.300 0.040 0.000 1.021 200 R CA -0.150 55.954 56.100 0.007 0.000 1.081 200 R CB -0.649 29.570 30.300 -0.134 0.000 1.263 200 R HN 0.352 nan 8.270 nan 0.000 0.557 201 I N 1.488 122.097 120.570 0.065 0.000 2.208 201 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 201 I C 2.206 178.324 176.117 0.003 0.000 1.097 201 I CA 1.643 62.922 61.300 -0.035 0.000 1.363 201 I CB -0.229 37.624 38.000 -0.245 0.000 1.051 201 I HN 0.299 nan 8.210 nan 0.000 0.413 202 D N 0.720 121.142 120.400 0.037 0.000 2.084 202 D HA -0.241 4.399 4.640 -0.000 0.000 0.196 202 D C 2.045 178.438 176.300 0.156 0.000 0.985 202 D CA 1.477 55.524 54.000 0.078 0.000 0.826 202 D CB -0.000 40.865 40.800 0.109 0.000 0.978 202 D HN 0.339 nan 8.370 nan 0.000 0.456 203 E N -0.047 120.227 120.200 0.125 0.000 2.085 203 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 203 E C 1.879 178.539 176.600 0.100 0.000 0.994 203 E CA 1.425 57.893 56.400 0.115 0.000 0.801 203 E CB -0.007 29.740 29.700 0.078 0.000 0.743 203 E HN 0.080 nan 8.360 nan 0.000 0.453 204 E N -0.098 120.145 120.200 0.072 0.000 2.072 204 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 204 E C 1.682 178.299 176.600 0.027 0.000 0.985 204 E CA 1.111 57.533 56.400 0.036 0.000 0.801 204 E CB -0.482 29.227 29.700 0.014 0.000 0.750 204 E HN 0.377 nan 8.360 nan 0.000 0.452 205 F N 1.226 121.132 119.950 -0.074 0.000 2.095 205 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 205 F C 2.149 177.851 175.800 -0.162 0.000 1.104 205 F CA 2.017 59.940 58.000 -0.129 0.000 1.232 205 F CB -0.210 38.712 39.000 -0.129 0.000 0.987 205 F HN 0.071 nan 8.300 nan 0.000 0.475 206 Q N 0.077 119.963 119.800 0.144 0.000 2.124 206 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 206 Q C 2.477 178.502 176.000 0.040 0.000 0.977 206 Q CA 1.361 57.261 55.803 0.161 0.000 0.850 206 Q CB -0.518 28.463 28.738 0.404 0.000 0.901 206 Q HN 0.560 nan 8.270 nan 0.000 0.429 207 A N 1.213 124.045 122.820 0.021 0.000 1.877 207 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 207 A C 1.990 179.522 177.584 -0.086 0.000 1.186 207 A CA 1.727 53.766 52.037 0.004 0.000 0.620 207 A CB -0.450 18.557 19.000 0.012 0.000 0.822 207 A HN 0.277 nan 8.150 nan 0.000 0.443 208 E N -0.134 119.956 120.200 -0.183 0.000 2.153 208 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 208 E C 2.112 178.506 176.600 -0.344 0.000 0.988 208 E CA 1.557 57.811 56.400 -0.243 0.000 0.811 208 E CB -0.195 29.338 29.700 -0.279 0.000 0.746 208 E HN 0.587 nan 8.360 nan 0.000 0.466 209 R N -1.340 118.821 120.500 -0.564 0.000 2.090 209 R HA 0.011 4.351 4.340 -0.000 0.000 0.219 209 R C 0.914 176.900 176.300 -0.522 0.000 1.100 209 R CA 1.107 56.747 56.100 -0.767 0.000 0.991 209 R CB 0.002 29.414 30.300 -1.480 0.000 0.893 209 R HN 0.252 nan 8.270 nan 0.000 0.443 210 W N 0.420 121.664 121.300 -0.095 0.000 3.008 210 W HA 0.440 5.100 4.660 -0.000 0.000 0.355 210 W C -0.073 176.426 176.519 -0.033 0.000 1.095 210 W CA 0.479 57.797 57.345 -0.046 0.000 1.738 210 W CB 0.362 29.811 29.460 -0.018 0.000 1.091 210 W HN 0.281 nan 8.180 nan 0.000 0.574 211 G N 1.891 110.760 108.800 0.115 0.000 2.770 211 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 211 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 211 G C -0.352 174.589 174.900 0.068 0.000 1.180 211 G CA -1.210 43.934 45.100 0.073 0.000 0.767 211 G HN -0.110 nan 8.290 nan 0.000 0.646 212 R N 0.893 121.416 120.500 0.039 0.000 2.590 212 R HA 0.260 4.600 4.340 -0.000 0.000 0.274 212 R C -0.235 176.091 176.300 0.045 0.000 1.061 212 R CA -0.359 55.764 56.100 0.038 0.000 1.081 212 R CB 1.030 31.344 30.300 0.024 0.000 0.984 212 R HN 0.642 nan 8.270 nan 0.000 0.448 213 D N 2.130 122.560 120.400 0.049 0.000 2.373 213 D HA 0.033 4.673 4.640 -0.000 0.000 0.227 213 D C 0.681 177.004 176.300 0.038 0.000 1.091 213 D CA -0.170 53.857 54.000 0.045 0.000 0.840 213 D CB 0.993 41.824 40.800 0.052 0.000 1.060 213 D HN 0.487 nan 8.370 nan 0.000 0.502 214 E N 2.635 122.853 120.200 0.030 0.000 2.070 214 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 214 E C 1.060 177.676 176.600 0.028 0.000 1.004 214 E CA 1.358 57.774 56.400 0.026 0.000 0.805 214 E CB 0.386 30.098 29.700 0.021 0.000 0.744 214 E HN 0.605 nan 8.360 nan 0.000 0.451 215 E N -0.355 119.861 120.200 0.027 0.000 2.106 215 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 215 E C 1.978 178.598 176.600 0.034 0.000 0.984 215 E CA 0.723 57.139 56.400 0.027 0.000 0.806 215 E CB -0.068 29.646 29.700 0.023 0.000 0.750 215 E HN 0.281 nan 8.360 nan 0.000 0.458 216 A N 1.529 124.373 122.820 0.040 0.000 1.933 216 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 216 A C 1.960 179.578 177.584 0.056 0.000 1.175 216 A CA 1.183 53.250 52.037 0.050 0.000 0.628 216 A CB -0.221 18.812 19.000 0.055 0.000 0.814 216 A HN 0.065 nan 8.150 nan 0.000 0.444 217 E N -0.011 120.220 120.200 0.051 0.000 2.106 217 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 217 E C 2.322 178.953 176.600 0.053 0.000 0.984 217 E CA 1.175 57.608 56.400 0.056 0.000 0.806 217 E CB -0.575 29.152 29.700 0.045 0.000 0.750 217 E HN 0.577 nan 8.360 nan 0.000 0.458 218 A N 1.268 124.112 122.820 0.039 0.000 1.898 218 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 218 A C 2.146 179.751 177.584 0.034 0.000 1.181 218 A CA 1.392 53.448 52.037 0.031 0.000 0.620 218 A CB -0.479 18.534 19.000 0.022 0.000 0.819 218 A HN 0.199 nan 8.150 nan 0.000 0.442 219 Q N -0.652 119.173 119.800 0.042 0.000 2.084 219 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 219 Q C 2.412 178.452 176.000 0.067 0.000 0.978 219 Q CA 1.435 57.265 55.803 0.046 0.000 0.844 219 Q CB -0.377 28.390 28.738 0.047 0.000 0.898 219 Q HN 0.695 nan 8.270 nan 0.000 0.426 220 A N 0.946 123.825 122.820 0.099 0.000 1.898 220 A HA -0.096 4.223 4.320 -0.000 0.000 0.216 220 A C 2.285 179.932 177.584 0.104 0.000 1.181 220 A CA 1.477 53.627 52.037 0.188 0.000 0.620 220 A CB -0.744 18.389 19.000 0.221 0.000 0.819 220 A HN 0.400 nan 8.150 nan 0.000 0.442 221 A N -0.762 122.090 122.820 0.054 0.000 1.933 221 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 221 A C 2.468 180.021 177.584 -0.051 0.000 1.175 221 A CA 2.180 54.212 52.037 -0.009 0.000 0.628 221 A CB -0.841 18.164 19.000 0.008 0.000 0.814 221 A HN 0.568 nan 8.150 nan 0.000 0.444 222 S N -0.799 114.888 115.700 -0.022 0.000 2.387 222 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 222 S C 2.174 176.744 174.600 -0.050 0.000 1.026 222 S CA 1.147 59.330 58.200 -0.028 0.000 0.972 222 S CB -0.312 62.885 63.200 -0.006 0.000 0.814 222 S HN 0.625 nan 8.310 nan 0.000 0.477 223 R N 0.174 120.650 120.500 -0.041 0.000 2.075 223 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 223 R C 2.312 178.508 176.300 -0.172 0.000 1.126 223 R CA 1.383 57.456 56.100 -0.046 0.000 0.963 223 R CB -0.666 29.667 30.300 0.056 0.000 0.858 223 R HN 0.385 nan 8.270 nan 0.000 0.435 224 L N 1.080 122.056 121.223 -0.412 0.000 2.012 224 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 224 L C 2.277 179.011 176.870 -0.226 0.000 1.073 224 L CA 2.106 56.612 54.840 -0.556 0.000 0.748 224 L CB -0.801 40.828 42.059 -0.717 0.000 0.891 224 L HN 0.131 nan 8.230 nan 0.000 0.431 225 A N -0.488 122.242 122.820 -0.150 0.000 1.908 225 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 225 A C 2.451 180.002 177.584 -0.056 0.000 1.181 225 A CA 2.063 54.053 52.037 -0.078 0.000 0.627 225 A CB -1.255 17.712 19.000 -0.055 0.000 0.818 225 A HN 0.623 nan 8.150 nan 0.000 0.445 226 A N -0.682 122.103 122.820 -0.058 0.000 1.933 226 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 226 A C 2.240 179.807 177.584 -0.028 0.000 1.175 226 A CA 1.778 53.792 52.037 -0.038 0.000 0.628 226 A CB -0.521 18.460 19.000 -0.031 0.000 0.814 226 A HN 0.545 nan 8.150 nan 0.000 0.444 227 M N -1.074 118.500 119.600 -0.043 0.000 2.175 227 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 227 M C 2.312 178.610 176.300 -0.004 0.000 1.063 227 M CA 1.382 56.666 55.300 -0.026 0.000 1.119 227 M CB -0.282 32.298 32.600 -0.034 0.000 1.377 227 M HN 0.330 nan 8.290 nan 0.000 0.415 228 R N 0.300 120.793 120.500 -0.012 0.000 2.092 228 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 228 R C 1.665 177.996 176.300 0.051 0.000 1.119 228 R CA 1.180 57.292 56.100 0.021 0.000 0.970 228 R CB -0.445 29.858 30.300 0.006 0.000 0.864 228 R HN 0.362 nan 8.270 nan 0.000 0.440 229 D N 0.251 120.671 120.400 0.033 0.000 2.117 229 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 229 D C 1.896 178.257 176.300 0.101 0.000 0.987 229 D CA 1.315 55.347 54.000 0.053 0.000 0.829 229 D CB -0.142 40.661 40.800 0.006 0.000 0.961 229 D HN 0.036 nan 8.370 nan 0.000 0.460 230 S N 0.328 116.074 115.700 0.077 0.000 2.383 230 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 230 S C 1.833 176.552 174.600 0.199 0.000 1.026 230 S CA 0.928 59.208 58.200 0.132 0.000 0.981 230 S CB -0.042 63.202 63.200 0.073 0.000 0.818 230 S HN 0.365 nan 8.310 nan 0.000 0.472 231 E N 1.242 121.518 120.200 0.127 0.000 2.051 231 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 231 E C 2.228 178.949 176.600 0.201 0.000 0.991 231 E CA 1.136 57.605 56.400 0.115 0.000 0.799 231 E CB -0.070 29.691 29.700 0.101 0.000 0.748 231 E HN 0.282 nan 8.360 nan 0.000 0.449 232 R N -0.344 120.290 120.500 0.224 0.000 2.091 232 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 232 R C 2.138 178.596 176.300 0.262 0.000 1.136 232 R CA 1.698 57.944 56.100 0.243 0.000 0.959 232 R CB -0.700 29.711 30.300 0.185 0.000 0.856 232 R HN 0.263 nan 8.270 nan 0.000 0.437 233 F N 0.323 120.345 119.950 0.118 0.000 2.102 233 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 233 F C 2.084 177.956 175.800 0.119 0.000 1.105 233 F CA 1.881 59.952 58.000 0.118 0.000 1.239 233 F CB -0.578 38.494 39.000 0.121 0.000 0.991 233 F HN 0.201 nan 8.300 nan 0.000 0.474 234 W N 0.881 122.212 121.300 0.052 0.000 2.317 234 W HA -0.296 4.364 4.660 -0.000 0.000 0.318 234 W C 2.401 178.824 176.519 -0.159 0.000 1.227 234 W CA 2.410 59.693 57.345 -0.103 0.000 1.269 234 W CB -0.996 28.346 29.460 -0.196 0.000 1.155 234 W HN 0.139 nan 8.180 nan 0.000 0.484 235 H N 0.478 119.567 119.070 0.031 0.000 2.353 235 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 235 H C 2.495 177.696 175.328 -0.211 0.000 1.090 235 H CA 1.910 57.904 56.048 -0.090 0.000 1.327 235 H CB -0.842 28.966 29.762 0.077 0.000 1.383 235 H HN 0.258 nan 8.280 nan 0.000 0.508 236 L N 0.762 121.944 121.223 -0.067 0.000 2.191 236 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 236 L C 2.105 178.792 176.870 -0.305 0.000 1.103 236 L CA 1.634 56.376 54.840 -0.162 0.000 0.769 236 L CB -0.336 41.644 42.059 -0.132 0.000 0.908 236 L HN 0.364 nan 8.230 nan 0.000 0.438 237 T N -3.780 110.515 114.554 -0.432 0.000 3.144 237 T HA 0.145 4.495 4.350 -0.000 0.000 0.249 237 T C 0.997 175.425 174.700 -0.453 0.000 1.089 237 T CA -0.457 61.355 62.100 -0.480 0.000 0.989 237 T CB 0.084 68.629 68.868 -0.538 0.000 0.992 237 T HN -0.037 nan 8.240 nan 0.000 0.540 238 R N 0.000 120.243 120.500 -0.429 0.000 2.786 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 238 R CA 0.000 55.881 56.100 -0.364 0.000 0.921 238 R CB 0.000 30.109 30.300 -0.318 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535