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 2ow8_1_c DATA FIRST_RESID 7 DATA SEQUENCE VKELLEAGVH FGHERKRWNP KFARYIYAER NGIHIIDLQK TMEELERTFR DATA SEQUENCE FIEDLAMRGG TILFVGTKKQ AQDIVRMEAE RAGMPYVNQR WLGGMLTNFK DATA SEQUENCE TISQRVHRLE ELEALFASPE IEERPKKEQV RLKHELERLQ KYLSGFRLLK DATA SEQUENCE RLPDAIFVVD PTKEAIAVRE ARKLFIPVIA LADTDSDPDL VDYIIPGNDD DATA SEQUENCE AIRSIQLILS RAVDLIIQAR GGVVEPSPSY ALVQ 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.088 176.094 -0.010 0.000 1.182 7 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 7 V CB 0.000 31.831 31.823 0.013 0.000 1.184 8 K N -0.197 120.197 120.400 -0.011 0.000 2.564 8 K HA 0.480 4.800 4.320 -0.000 0.000 0.205 8 K C 0.306 176.901 176.600 -0.009 0.000 1.053 8 K CA -0.240 56.037 56.287 -0.017 0.000 1.072 8 K CB 0.443 32.931 32.500 -0.021 0.000 0.822 8 K HN 0.303 nan 8.250 nan 0.000 0.497 9 E N 1.515 121.715 120.200 -0.001 0.000 3.254 9 E HA -0.173 4.177 4.350 -0.000 0.000 0.321 9 E C 0.090 176.701 176.600 0.019 0.000 0.718 9 E CA 0.870 57.278 56.400 0.013 0.000 1.140 9 E CB 0.185 29.894 29.700 0.014 0.000 0.764 9 E HN 0.446 nan 8.360 nan 0.000 0.501 10 L N 2.521 123.760 121.223 0.026 0.000 2.769 10 L HA 0.250 4.590 4.340 -0.000 0.000 0.175 10 L C 0.842 177.741 176.870 0.048 0.000 1.099 10 L CA 0.059 54.917 54.840 0.030 0.000 0.876 10 L CB -1.223 40.845 42.059 0.015 0.000 1.498 10 L HN 0.372 nan 8.230 nan 0.000 0.499 11 L N 0.564 121.809 121.223 0.037 0.000 2.553 11 L HA 0.283 4.623 4.340 -0.000 0.000 0.185 11 L C 1.821 178.702 176.870 0.018 0.000 1.137 11 L CA 1.256 56.117 54.840 0.034 0.000 0.919 11 L CB 0.015 42.089 42.059 0.025 0.000 1.560 11 L HN 0.655 nan 8.230 nan 0.000 0.515 12 E N -0.316 119.878 120.200 -0.010 0.000 4.931 12 E HA -0.389 3.961 4.350 -0.000 0.000 0.176 12 E C 1.312 177.801 176.600 -0.186 0.000 1.336 12 E CA 2.388 58.764 56.400 -0.041 0.000 2.234 12 E CB -1.945 27.777 29.700 0.035 0.000 1.887 12 E HN 0.846 nan 8.360 nan 0.000 0.354 13 A N 0.537 123.311 122.820 -0.077 0.000 2.298 13 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 13 A C 1.807 178.892 177.584 -0.830 0.000 1.193 13 A CA 1.650 53.552 52.037 -0.224 0.000 0.697 13 A CB -1.259 17.788 19.000 0.078 0.000 0.774 13 A HN 0.721 nan 8.150 nan 0.000 0.492 14 G N -1.438 107.006 108.800 -0.594 0.000 3.352 14 G HA2 0.322 4.282 3.960 -0.000 0.000 0.236 14 G HA3 0.322 4.282 3.960 -0.000 0.000 0.236 14 G C 0.397 174.744 174.900 -0.922 0.000 1.324 14 G CA 0.784 45.531 45.100 -0.588 0.000 1.404 14 G HN 0.525 nan 8.290 nan 0.000 0.542 15 V N -0.777 118.265 119.914 -1.452 0.000 3.643 15 V HA 0.106 4.226 4.120 -0.000 0.000 0.271 15 V C 0.220 175.827 176.094 -0.812 0.000 1.698 15 V CA 0.293 62.055 62.300 -0.896 0.000 1.113 15 V CB -0.582 30.930 31.823 -0.519 0.000 0.930 15 V HN 0.627 nan 8.190 nan 0.000 0.395 16 H N -1.829 116.788 119.070 -0.754 0.000 3.204 16 H HA 0.333 4.889 4.556 -0.000 0.000 0.240 16 H C 0.225 175.375 175.328 -0.298 0.000 1.259 16 H CA -0.832 54.941 56.048 -0.458 0.000 0.991 16 H CB -1.080 28.518 29.762 -0.273 0.000 2.583 16 H HN 0.247 nan 8.280 nan 0.000 0.638 17 F N 1.239 121.155 119.950 -0.055 0.000 2.811 17 F HA 0.630 5.157 4.527 -0.000 0.000 0.292 17 F C 1.097 176.906 175.800 0.015 0.000 1.240 17 F CA -0.700 57.298 58.000 -0.002 0.000 1.422 17 F CB -0.770 38.218 39.000 -0.020 0.000 1.045 17 F HN 0.464 nan 8.300 nan 0.000 0.512 18 G N 1.090 110.013 108.800 0.206 0.000 3.307 18 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.686 18 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.686 18 G C -0.616 174.478 174.900 0.323 0.000 0.983 18 G CA -0.303 44.934 45.100 0.228 0.000 0.804 18 G HN 1.094 nan 8.290 nan 0.000 0.531 19 H N -0.365 118.873 119.070 0.279 0.000 4.172 19 H HA 0.814 5.369 4.556 -0.000 0.000 0.403 19 H C -0.011 175.531 175.328 0.356 0.000 1.417 19 H CA 0.143 56.365 56.048 0.291 0.000 0.995 19 H CB 0.848 30.759 29.762 0.249 0.000 1.285 19 H HN 1.514 nan 8.280 nan 0.000 0.811 20 E N -0.009 120.301 120.200 0.183 0.000 8.012 20 E HA -0.119 4.231 4.350 -0.000 0.000 0.496 20 E C -0.257 176.516 176.600 0.288 0.000 1.016 20 E CA 0.736 57.184 56.400 0.080 0.000 2.096 20 E CB -0.016 29.746 29.700 0.103 0.000 0.958 20 E HN 0.757 nan 8.360 nan 0.000 0.262 21 R N 2.140 122.727 120.500 0.145 0.000 1.214 21 R HA 0.058 4.398 4.340 -0.000 0.000 0.080 21 R C 0.856 177.239 176.300 0.138 0.000 0.469 21 R CA 1.810 57.966 56.100 0.092 0.000 2.004 21 R CB -0.162 30.140 30.300 0.005 0.000 0.475 21 R HN 0.582 nan 8.270 nan 0.000 0.771 22 K N -0.452 119.938 120.400 -0.017 0.000 2.558 22 K HA 0.109 4.429 4.320 -0.000 0.000 0.215 22 K C 1.534 177.510 176.600 -1.039 0.000 1.298 22 K CA -0.076 56.031 56.287 -0.299 0.000 1.008 22 K CB 0.937 33.261 32.500 -0.294 0.000 1.073 22 K HN 0.140 nan 8.250 nan 0.000 0.606 23 R N 1.139 121.298 120.500 -0.568 0.000 2.115 23 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 23 R C 0.586 176.447 176.300 -0.732 0.000 1.100 23 R CA 0.776 56.482 56.100 -0.657 0.000 0.980 23 R CB -1.545 28.587 30.300 -0.280 0.000 0.875 23 R HN 0.233 nan 8.270 nan 0.000 0.445 24 W N -0.265 121.103 121.300 0.114 0.000 2.712 24 W HA -0.337 4.323 4.660 -0.000 0.000 0.222 24 W C -0.402 176.106 176.519 -0.019 0.000 0.713 24 W CA 0.238 57.595 57.345 0.021 0.000 1.047 24 W CB -1.291 28.336 29.460 0.278 0.000 1.096 24 W HN 0.313 nan 8.180 nan 0.000 0.456 25 N N 1.179 120.164 118.700 0.475 0.000 2.875 25 N HA 0.211 4.951 4.740 -0.000 0.000 0.253 25 N C -2.443 173.142 175.510 0.124 0.000 1.296 25 N CA -1.182 52.028 53.050 0.267 0.000 0.816 25 N CB 0.956 39.525 38.487 0.136 0.000 1.504 25 N HN 0.129 nan 8.380 nan 0.000 0.582 26 P HA -0.048 nan 4.420 nan 0.000 0.280 26 P C 0.710 177.993 177.300 -0.029 0.000 1.359 26 P CA 0.700 63.758 63.100 -0.071 0.000 0.744 26 P CB 0.128 31.813 31.700 -0.026 0.000 1.236 27 K N -0.704 119.712 120.400 0.026 0.000 2.444 27 K HA 0.158 4.478 4.320 -0.000 0.000 0.193 27 K C -0.191 176.470 176.600 0.100 0.000 1.024 27 K CA -0.014 56.302 56.287 0.049 0.000 1.077 27 K CB -0.154 32.386 32.500 0.066 0.000 0.833 27 K HN 0.059 nan 8.250 nan 0.000 0.517 28 F N -1.540 118.345 119.950 -0.108 0.000 2.650 28 F HA 0.544 5.071 4.527 -0.000 0.000 0.310 28 F C -0.965 174.755 175.800 -0.133 0.000 1.112 28 F CA -0.584 57.323 58.000 -0.155 0.000 0.986 28 F CB 1.362 40.300 39.000 -0.103 0.000 1.285 28 F HN -0.165 nan 8.300 nan 0.000 0.440 29 A N 4.852 127.360 122.820 -0.521 0.000 2.552 29 A HA 0.136 4.456 4.320 -0.000 0.000 0.177 29 A C 1.167 178.619 177.584 -0.220 0.000 1.677 29 A CA 0.261 51.916 52.037 -0.638 0.000 1.096 29 A CB -0.160 18.613 19.000 -0.378 0.000 1.174 29 A HN 0.729 nan 8.150 nan 0.000 0.435 30 R N -0.684 119.837 120.500 0.034 0.000 2.173 30 R HA 0.178 4.518 4.340 -0.000 0.000 0.208 30 R C 0.908 177.474 176.300 0.443 0.000 1.035 30 R CA 1.072 57.243 56.100 0.119 0.000 1.004 30 R CB -0.443 29.837 30.300 -0.032 0.000 0.917 30 R HN 0.530 nan 8.270 nan 0.000 0.462 31 Y N 1.751 122.516 120.300 0.775 0.000 2.495 31 Y HA 0.195 4.745 4.550 -0.000 0.000 0.293 31 Y C 0.734 177.024 175.900 0.650 0.000 1.186 31 Y CA -1.313 57.086 58.100 0.500 0.000 1.266 31 Y CB 0.048 38.422 38.460 -0.144 0.000 1.101 31 Y HN 0.068 nan 8.280 nan 0.000 0.517 32 I N -4.097 116.864 120.570 0.652 0.000 3.842 32 I HA 0.249 4.419 4.170 -0.000 0.000 0.273 32 I C 0.195 176.524 176.117 0.353 0.000 1.348 32 I CA -0.717 60.810 61.300 0.378 0.000 0.948 32 I CB 0.078 38.076 38.000 -0.004 0.000 1.534 32 I HN -0.192 nan 8.210 nan 0.000 0.656 33 Y N -0.356 119.986 120.300 0.070 0.000 2.736 33 Y HA 0.751 5.301 4.550 -0.000 0.000 0.272 33 Y C 0.839 176.733 175.900 -0.010 0.000 1.118 33 Y CA 0.577 58.696 58.100 0.031 0.000 1.248 33 Y CB 0.530 39.001 38.460 0.018 0.000 1.437 33 Y HN 0.930 nan 8.280 nan 0.000 0.481 34 A N -0.294 122.584 122.820 0.098 0.000 4.928 34 A HA 0.534 4.854 4.320 -0.000 0.000 0.242 34 A C -1.503 176.069 177.584 -0.019 0.000 0.976 34 A CA -0.228 51.802 52.037 -0.011 0.000 0.612 34 A CB 0.683 19.660 19.000 -0.039 0.000 1.867 34 A HN -0.016 nan 8.150 nan 0.000 0.907 35 E N 0.104 120.281 120.200 -0.039 0.000 2.640 35 E HA 0.477 4.827 4.350 -0.000 0.000 0.360 35 E C -1.326 175.250 176.600 -0.041 0.000 1.014 35 E CA -0.451 55.918 56.400 -0.052 0.000 0.757 35 E CB 0.690 30.325 29.700 -0.109 0.000 1.565 35 E HN 0.494 nan 8.360 nan 0.000 0.381 36 R N 1.406 121.893 120.500 -0.021 0.000 2.797 36 R HA 0.492 4.832 4.340 -0.000 0.000 0.251 36 R C 0.378 176.677 176.300 -0.002 0.000 1.107 36 R CA -0.515 55.576 56.100 -0.015 0.000 1.084 36 R CB 0.281 30.571 30.300 -0.017 0.000 1.205 36 R HN 0.636 nan 8.270 nan 0.000 0.515 37 N N -0.374 118.328 118.700 0.003 0.000 2.809 37 N HA -0.211 4.529 4.740 -0.000 0.000 0.244 37 N C 0.472 175.986 175.510 0.007 0.000 1.018 37 N CA 1.833 54.891 53.050 0.014 0.000 0.917 37 N CB -1.032 37.477 38.487 0.036 0.000 1.130 37 N HN 0.884 nan 8.380 nan 0.000 0.591 38 G N -0.890 107.907 108.800 -0.006 0.000 2.162 38 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 38 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 38 G C 0.252 175.125 174.900 -0.045 0.000 0.976 38 G CA 0.700 45.794 45.100 -0.011 0.000 0.655 38 G HN 0.876 nan 8.290 nan 0.000 0.533 39 I N -2.619 117.920 120.570 -0.051 0.000 3.076 39 I HA 0.846 5.016 4.170 -0.000 0.000 0.313 39 I C 0.556 176.585 176.117 -0.146 0.000 1.053 39 I CA -1.693 59.549 61.300 -0.097 0.000 1.048 39 I CB 0.866 38.919 38.000 0.089 0.000 1.264 39 I HN 0.035 nan 8.210 nan 0.000 0.498 40 H N 1.727 120.879 119.070 0.137 0.000 2.546 40 H HA 0.646 5.202 4.556 -0.000 0.000 0.365 40 H C -1.015 174.378 175.328 0.107 0.000 1.220 40 H CA -0.471 55.624 56.048 0.078 0.000 1.386 40 H CB 0.855 30.660 29.762 0.071 0.000 1.510 40 H HN 0.432 nan 8.280 nan 0.000 0.591 41 I N 2.049 122.731 120.570 0.186 0.000 2.503 41 I HA 0.098 4.268 4.170 -0.000 0.000 0.282 41 I C -0.354 175.903 176.117 0.233 0.000 1.059 41 I CA -0.239 61.167 61.300 0.178 0.000 1.081 41 I CB 0.949 39.019 38.000 0.117 0.000 1.210 41 I HN 0.518 nan 8.210 nan 0.000 0.450 42 I N 3.879 124.636 120.570 0.312 0.000 3.327 42 I HA 0.142 4.312 4.170 -0.000 0.000 0.280 42 I C -0.396 175.888 176.117 0.279 0.000 1.207 42 I CA 0.659 62.216 61.300 0.428 0.000 1.280 42 I CB 0.976 39.184 38.000 0.347 0.000 1.417 42 I HN 0.560 nan 8.210 nan 0.000 0.639 43 D N 2.798 123.349 120.400 0.252 0.000 2.863 43 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 43 D C 0.851 177.166 176.300 0.026 0.000 1.211 43 D CA -0.550 53.508 54.000 0.097 0.000 0.888 43 D CB 1.361 42.251 40.800 0.150 0.000 1.483 43 D HN 0.101 nan 8.370 nan 0.000 0.533 44 L N 2.173 123.379 121.223 -0.027 0.000 1.933 44 L HA -0.187 4.153 4.340 -0.000 0.000 0.220 44 L C 2.300 179.136 176.870 -0.056 0.000 1.078 44 L CA 1.666 56.485 54.840 -0.035 0.000 0.773 44 L CB -1.592 40.443 42.059 -0.040 0.000 0.890 44 L HN 0.604 nan 8.230 nan 0.000 0.434 45 Q N 0.072 119.838 119.800 -0.057 0.000 2.277 45 Q HA -0.345 3.995 4.340 -0.000 0.000 0.222 45 Q C 2.094 178.037 176.000 -0.096 0.000 1.083 45 Q CA 2.763 58.532 55.803 -0.058 0.000 0.964 45 Q CB -0.650 28.071 28.738 -0.028 0.000 1.088 45 Q HN 0.537 nan 8.270 nan 0.000 0.477 46 K N -0.329 119.990 120.400 -0.134 0.000 1.975 46 K HA -0.086 4.234 4.320 -0.000 0.000 0.217 46 K C 2.129 178.616 176.600 -0.189 0.000 1.037 46 K CA 1.542 57.682 56.287 -0.246 0.000 0.971 46 K CB -1.230 30.991 32.500 -0.463 0.000 0.749 46 K HN 0.402 nan 8.250 nan 0.000 0.444 47 T N 0.499 114.958 114.554 -0.158 0.000 2.719 47 T HA -0.383 3.967 4.350 -0.000 0.000 0.254 47 T C 1.838 176.485 174.700 -0.088 0.000 1.106 47 T CA 2.782 64.820 62.100 -0.103 0.000 1.146 47 T CB -0.355 68.483 68.868 -0.050 0.000 0.839 47 T HN 0.258 nan 8.240 nan 0.000 0.473 48 M N 0.920 120.472 119.600 -0.080 0.000 2.086 48 M HA 0.022 4.502 4.480 -0.000 0.000 0.261 48 M C 2.156 178.402 176.300 -0.091 0.000 1.067 48 M CA 2.307 57.563 55.300 -0.073 0.000 1.116 48 M CB -0.506 32.055 32.600 -0.065 0.000 1.348 48 M HN 0.485 nan 8.290 nan 0.000 0.407 49 E N -0.245 119.891 120.200 -0.108 0.000 2.114 49 E HA -0.311 4.039 4.350 -0.000 0.000 0.199 49 E C 1.779 178.309 176.600 -0.116 0.000 1.008 49 E CA 1.705 58.036 56.400 -0.116 0.000 0.810 49 E CB -0.376 29.243 29.700 -0.135 0.000 0.739 49 E HN 0.717 nan 8.360 nan 0.000 0.456 50 E N 1.998 122.124 120.200 -0.123 0.000 2.017 50 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 50 E C 2.105 178.646 176.600 -0.100 0.000 0.997 50 E CA 1.105 57.435 56.400 -0.117 0.000 0.804 50 E CB -0.891 28.745 29.700 -0.106 0.000 0.757 50 E HN 0.246 nan 8.360 nan 0.000 0.448 51 L N 0.920 122.100 121.223 -0.073 0.000 2.143 51 L HA -0.428 3.912 4.340 -0.000 0.000 0.231 51 L C 1.870 178.741 176.870 0.002 0.000 1.106 51 L CA 3.005 57.829 54.840 -0.027 0.000 0.827 51 L CB -1.116 40.927 42.059 -0.026 0.000 0.915 51 L HN 0.385 nan 8.230 nan 0.000 0.448 52 E N -0.329 119.833 120.200 -0.064 0.000 2.002 52 E HA -0.308 4.041 4.350 -0.000 0.000 0.213 52 E C 2.120 178.714 176.600 -0.010 0.000 1.024 52 E CA 1.884 58.232 56.400 -0.088 0.000 0.876 52 E CB -0.533 29.092 29.700 -0.126 0.000 0.799 52 E HN 0.489 nan 8.360 nan 0.000 0.497 53 R N 0.683 121.143 120.500 -0.067 0.000 2.206 53 R HA -0.280 4.059 4.340 -0.000 0.000 0.240 53 R C 2.139 178.328 176.300 -0.185 0.000 1.117 53 R CA 2.896 58.936 56.100 -0.101 0.000 0.915 53 R CB -1.393 28.805 30.300 -0.169 0.000 0.888 53 R HN 0.244 nan 8.270 nan 0.000 0.432 54 T N 1.232 115.549 114.554 -0.394 0.000 2.665 54 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 54 T C 1.518 176.174 174.700 -0.072 0.000 1.035 54 T CA 1.723 63.504 62.100 -0.532 0.000 1.151 54 T CB -0.633 68.000 68.868 -0.391 0.000 0.862 54 T HN 0.428 nan 8.240 nan 0.000 0.438 55 F N 2.952 122.827 119.950 -0.125 0.000 2.043 55 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 55 F C 2.244 178.042 175.800 -0.004 0.000 1.118 55 F CA 1.531 59.499 58.000 -0.053 0.000 1.202 55 F CB -0.443 38.523 39.000 -0.057 0.000 0.965 55 F HN -0.105 nan 8.300 nan 0.000 0.482 56 R N 0.035 120.865 120.500 0.549 0.000 2.132 56 R HA -0.209 4.131 4.340 -0.000 0.000 0.233 56 R C 2.092 178.499 176.300 0.179 0.000 1.125 56 R CA 2.293 58.631 56.100 0.397 0.000 0.914 56 R CB -1.704 28.789 30.300 0.322 0.000 0.845 56 R HN 0.369 nan 8.270 nan 0.000 0.431 57 F N 0.473 120.468 119.950 0.076 0.000 2.722 57 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 57 F C 1.656 177.488 175.800 0.053 0.000 1.175 57 F CA 0.061 58.118 58.000 0.096 0.000 1.462 57 F CB -0.165 38.964 39.000 0.215 0.000 1.111 57 F HN -0.022 nan 8.300 nan 0.000 0.592 58 I N 0.629 121.249 120.570 0.083 0.000 2.062 58 I HA -0.299 3.871 4.170 -0.000 0.000 0.216 58 I C 2.624 178.678 176.117 -0.104 0.000 1.036 58 I CA 1.840 63.109 61.300 -0.051 0.000 1.339 58 I CB -1.483 36.358 38.000 -0.264 0.000 1.093 58 I HN 0.130 nan 8.210 nan 0.000 0.389 59 E N 1.433 121.486 120.200 -0.245 0.000 2.147 59 E HA -0.313 4.036 4.350 -0.000 0.000 0.199 59 E C 1.578 178.106 176.600 -0.120 0.000 1.005 59 E CA 2.030 58.318 56.400 -0.187 0.000 0.810 59 E CB -0.783 28.776 29.700 -0.236 0.000 0.736 59 E HN 0.540 nan 8.360 nan 0.000 0.460 60 D N 0.118 120.436 120.400 -0.137 0.000 2.421 60 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 60 D C 1.696 177.934 176.300 -0.104 0.000 1.022 60 D CA 2.549 56.444 54.000 -0.174 0.000 0.871 60 D CB -0.197 40.387 40.800 -0.360 0.000 1.026 60 D HN 0.221 nan 8.370 nan 0.000 0.462 61 L N 0.065 121.267 121.223 -0.035 0.000 2.313 61 L HA 0.131 4.471 4.340 -0.000 0.000 0.214 61 L C 2.424 179.296 176.870 0.004 0.000 1.119 61 L CA 1.077 55.923 54.840 0.010 0.000 0.809 61 L CB -1.825 40.283 42.059 0.082 0.000 0.933 61 L HN 0.167 nan 8.230 nan 0.000 0.449 62 A N 1.749 124.565 122.820 -0.006 0.000 1.885 62 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 62 A C 2.007 179.584 177.584 -0.012 0.000 1.255 62 A CA 2.519 54.553 52.037 -0.006 0.000 0.692 62 A CB -0.750 18.232 19.000 -0.030 0.000 0.842 62 A HN 0.450 nan 8.150 nan 0.000 0.465 63 M N -0.764 118.820 119.600 -0.027 0.000 2.682 63 M HA 0.126 4.606 4.480 -0.000 0.000 0.235 63 M C 1.309 177.594 176.300 -0.025 0.000 1.114 63 M CA 1.318 56.604 55.300 -0.024 0.000 1.053 63 M CB -1.012 31.571 32.600 -0.029 0.000 1.599 63 M HN 0.473 nan 8.290 nan 0.000 0.520 64 R N 1.280 121.764 120.500 -0.026 0.000 2.193 64 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 64 R C 1.110 177.401 176.300 -0.015 0.000 1.055 64 R CA 1.505 57.590 56.100 -0.025 0.000 0.995 64 R CB -0.126 30.155 30.300 -0.031 0.000 0.893 64 R HN 0.668 nan 8.270 nan 0.000 0.459 65 G N -1.580 107.214 108.800 -0.011 0.000 2.255 65 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.196 65 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.196 65 G C 0.464 175.359 174.900 -0.007 0.000 0.998 65 G CA -0.073 45.021 45.100 -0.010 0.000 0.656 65 G HN 0.528 nan 8.290 nan 0.000 0.490 66 G N 2.460 111.261 108.800 0.002 0.000 2.924 66 G HA2 0.518 4.478 3.960 -0.000 0.000 0.273 66 G HA3 0.518 4.478 3.960 -0.000 0.000 0.273 66 G C 0.889 175.792 174.900 0.005 0.000 0.734 66 G CA 1.102 46.208 45.100 0.009 0.000 2.065 66 G HN 1.399 nan 8.290 nan 0.000 0.580 67 T N -0.768 113.777 114.554 -0.014 0.000 2.848 67 T HA 0.238 4.588 4.350 -0.000 0.000 0.340 67 T C 0.363 175.044 174.700 -0.032 0.000 1.091 67 T CA 0.137 62.218 62.100 -0.032 0.000 1.123 67 T CB 1.034 69.863 68.868 -0.064 0.000 1.042 67 T HN 0.132 nan 8.240 nan 0.000 0.544 68 I N 0.481 121.014 120.570 -0.061 0.000 3.509 68 I HA 0.802 4.971 4.170 -0.000 0.000 0.311 68 I C -0.391 175.583 176.117 -0.238 0.000 1.178 68 I CA -1.112 60.145 61.300 -0.072 0.000 0.963 68 I CB 1.721 39.728 38.000 0.013 0.000 1.352 68 I HN 0.846 nan 8.210 nan 0.000 0.482 69 L N 0.308 121.356 121.223 -0.291 0.000 2.765 69 L HA 0.730 5.070 4.340 -0.000 0.000 0.263 69 L C -1.997 174.604 176.870 -0.448 0.000 1.068 69 L CA -0.486 53.987 54.840 -0.613 0.000 0.903 69 L CB 2.324 44.242 42.059 -0.234 0.000 1.512 69 L HN 0.594 nan 8.230 nan 0.000 0.404 70 F N 0.371 120.456 119.950 0.225 0.000 2.713 70 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 70 F C -1.106 174.829 175.800 0.224 0.000 1.141 70 F CA -1.158 56.994 58.000 0.254 0.000 0.939 70 F CB 1.151 40.343 39.000 0.320 0.000 1.325 70 F HN 0.294 nan 8.300 nan 0.000 0.453 71 V N -0.226 119.927 119.914 0.398 0.000 3.147 71 V HA 0.960 5.080 4.120 -0.000 0.000 0.299 71 V C -1.185 174.994 176.094 0.142 0.000 1.302 71 V CA 0.044 62.504 62.300 0.266 0.000 1.015 71 V CB 2.122 34.081 31.823 0.228 0.000 1.086 71 V HN 1.654 nan 8.190 nan 0.000 0.437 72 G N 0.953 109.827 108.800 0.122 0.000 2.733 72 G HA2 0.572 4.532 3.960 -0.000 0.000 0.297 72 G HA3 0.572 4.532 3.960 -0.000 0.000 0.297 72 G C -0.499 174.441 174.900 0.066 0.000 1.422 72 G CA 0.389 45.530 45.100 0.069 0.000 0.942 72 G HN 1.200 nan 8.290 nan 0.000 0.510 73 T N -0.301 114.285 114.554 0.054 0.000 4.168 73 T HA 0.181 4.531 4.350 -0.000 0.000 0.322 73 T C 0.177 174.904 174.700 0.046 0.000 0.896 73 T CA -0.329 61.805 62.100 0.056 0.000 0.949 73 T CB -0.392 68.524 68.868 0.081 0.000 1.125 73 T HN 0.629 nan 8.240 nan 0.000 0.504 74 K N 1.600 122.022 120.400 0.037 0.000 2.180 74 K HA 0.387 4.707 4.320 -0.000 0.000 0.251 74 K C 1.200 177.818 176.600 0.030 0.000 1.014 74 K CA -0.099 56.208 56.287 0.033 0.000 0.913 74 K CB 0.640 33.159 32.500 0.033 0.000 1.008 74 K HN -0.155 nan 8.250 nan 0.000 0.490 75 K N 1.444 121.860 120.400 0.028 0.000 2.418 75 K HA 0.009 4.329 4.320 -0.000 0.000 0.195 75 K C 0.721 177.333 176.600 0.019 0.000 1.035 75 K CA 0.799 57.100 56.287 0.023 0.000 1.003 75 K CB 0.270 32.783 32.500 0.022 0.000 0.793 75 K HN 0.547 nan 8.250 nan 0.000 0.494 76 Q N -0.104 119.709 119.800 0.023 0.000 2.365 76 Q HA 0.200 4.540 4.340 -0.000 0.000 0.203 76 Q C -0.051 175.961 176.000 0.019 0.000 0.929 76 Q CA 0.094 55.911 55.803 0.023 0.000 0.948 76 Q CB 0.725 29.482 28.738 0.032 0.000 1.043 76 Q HN 0.206 nan 8.270 nan 0.000 0.505 77 A N 0.280 123.110 122.820 0.017 0.000 2.942 77 A HA 0.146 4.466 4.320 -0.000 0.000 0.229 77 A C 0.558 178.147 177.584 0.008 0.000 1.326 77 A CA -0.386 51.657 52.037 0.011 0.000 1.355 77 A CB 0.174 19.184 19.000 0.016 0.000 1.231 77 A HN -0.063 nan 8.150 nan 0.000 0.851 78 Q N 0.326 120.129 119.800 0.005 0.000 1.990 78 Q HA -0.085 4.255 4.340 -0.000 0.000 0.195 78 Q C 0.735 176.727 176.000 -0.013 0.000 0.977 78 Q CA 1.855 57.659 55.803 0.002 0.000 0.828 78 Q CB -0.135 28.604 28.738 0.003 0.000 0.896 78 Q HN 0.713 nan 8.270 nan 0.000 0.447 79 D N 0.808 121.198 120.400 -0.017 0.000 2.182 79 D HA -0.120 4.519 4.640 -0.000 0.000 0.201 79 D C 1.718 177.996 176.300 -0.038 0.000 0.986 79 D CA 0.588 54.572 54.000 -0.026 0.000 0.847 79 D CB -0.082 40.707 40.800 -0.019 0.000 0.942 79 D HN 0.177 nan 8.370 nan 0.000 0.467 80 I N 0.411 120.963 120.570 -0.030 0.000 2.756 80 I HA -0.126 4.043 4.170 -0.000 0.000 0.262 80 I C 2.150 178.235 176.117 -0.053 0.000 1.225 80 I CA 0.469 61.747 61.300 -0.036 0.000 1.472 80 I CB -0.857 37.130 38.000 -0.021 0.000 1.094 80 I HN -0.054 nan 8.210 nan 0.000 0.454 81 V N 0.866 120.750 119.914 -0.049 0.000 2.273 81 V HA -0.119 4.001 4.120 -0.000 0.000 0.242 81 V C 2.215 178.216 176.094 -0.155 0.000 1.035 81 V CA 1.316 63.580 62.300 -0.060 0.000 1.013 81 V CB -0.514 31.302 31.823 -0.012 0.000 0.652 81 V HN 0.304 nan 8.190 nan 0.000 0.452 82 R N -0.591 119.806 120.500 -0.171 0.000 2.346 82 R HA 0.079 4.419 4.340 -0.000 0.000 0.208 82 R C 1.482 177.632 176.300 -0.249 0.000 1.052 82 R CA 0.206 56.116 56.100 -0.317 0.000 1.116 82 R CB -0.098 30.102 30.300 -0.166 0.000 1.003 82 R HN 0.421 nan 8.270 nan 0.000 0.482 83 M N -0.165 119.327 119.600 -0.181 0.000 2.087 83 M HA -0.064 4.416 4.480 -0.000 0.000 0.233 83 M C 1.583 177.795 176.300 -0.145 0.000 1.211 83 M CA 1.458 56.683 55.300 -0.125 0.000 1.106 83 M CB -0.744 31.807 32.600 -0.082 0.000 1.125 83 M HN 0.006 nan 8.290 nan 0.000 0.438 84 E N -0.043 120.071 120.200 -0.144 0.000 2.511 84 E HA 0.061 4.411 4.350 -0.000 0.000 0.196 84 E C 1.232 177.690 176.600 -0.236 0.000 1.066 84 E CA 0.203 56.512 56.400 -0.151 0.000 0.871 84 E CB 0.160 29.781 29.700 -0.133 0.000 0.863 84 E HN 0.458 nan 8.360 nan 0.000 0.520 85 A N 0.315 122.947 122.820 -0.314 0.000 2.195 85 A HA -0.040 4.280 4.320 -0.000 0.000 0.210 85 A C 1.818 179.113 177.584 -0.482 0.000 1.165 85 A CA 0.596 52.369 52.037 -0.440 0.000 0.806 85 A CB 0.072 18.788 19.000 -0.473 0.000 0.847 85 A HN 0.173 nan 8.150 nan 0.000 0.482 86 E N 0.626 120.606 120.200 -0.366 0.000 2.057 86 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 86 E C 2.072 178.720 176.600 0.078 0.000 0.969 86 E CA 1.154 57.492 56.400 -0.104 0.000 0.812 86 E CB -0.347 29.317 29.700 -0.061 0.000 0.777 86 E HN 0.452 nan 8.360 nan 0.000 0.455 87 R N 0.612 121.115 120.500 0.006 0.000 2.080 87 R HA 0.007 4.347 4.340 -0.000 0.000 0.236 87 R C 0.550 176.888 176.300 0.063 0.000 1.137 87 R CA 1.195 57.312 56.100 0.029 0.000 0.943 87 R CB -0.766 29.530 30.300 -0.007 0.000 0.846 87 R HN 0.186 nan 8.270 nan 0.000 0.431 88 A N 0.979 123.826 122.820 0.045 0.000 2.569 88 A HA 0.058 4.378 4.320 -0.000 0.000 0.288 88 A C 0.993 178.723 177.584 0.243 0.000 1.326 88 A CA 0.636 52.742 52.037 0.116 0.000 0.978 88 A CB -0.597 18.429 19.000 0.043 0.000 1.054 88 A HN 0.627 nan 8.150 nan 0.000 0.558 89 G N 2.057 110.959 108.800 0.170 0.000 2.843 89 G HA2 0.158 4.118 3.960 -0.000 0.000 0.205 89 G HA3 0.158 4.118 3.960 -0.000 0.000 0.205 89 G C 0.338 175.324 174.900 0.144 0.000 1.160 89 G CA 0.212 45.403 45.100 0.151 0.000 0.819 89 G HN 0.595 nan 8.290 nan 0.000 0.516 90 M N 0.595 120.336 119.600 0.235 0.000 2.113 90 M HA 0.370 4.850 4.480 -0.000 0.000 0.352 90 M C -2.339 174.013 176.300 0.086 0.000 1.170 90 M CA -3.028 52.347 55.300 0.124 0.000 1.053 90 M CB 1.580 34.271 32.600 0.151 0.000 1.601 90 M HN -0.274 nan 8.290 nan 0.000 0.459 91 P HA -0.103 nan 4.420 nan 0.000 0.266 91 P C -1.459 175.816 177.300 -0.041 0.000 1.162 91 P CA 0.794 63.815 63.100 -0.132 0.000 0.758 91 P CB 0.107 31.673 31.700 -0.224 0.000 0.774 92 Y N 1.649 122.004 120.300 0.092 0.000 3.200 92 Y HA 0.843 5.393 4.550 -0.000 0.000 0.278 92 Y C -0.761 175.243 175.900 0.173 0.000 1.960 92 Y CA -1.097 57.136 58.100 0.221 0.000 1.048 92 Y CB 0.450 39.175 38.460 0.442 0.000 1.768 92 Y HN 0.396 nan 8.280 nan 0.000 0.464 93 V N -0.291 120.132 119.914 0.848 0.000 3.087 93 V HA 0.342 4.462 4.120 -0.000 0.000 0.268 93 V C -2.193 174.129 176.094 0.381 0.000 1.914 93 V CA -0.112 62.509 62.300 0.535 0.000 0.945 93 V CB 1.667 33.638 31.823 0.247 0.000 1.353 93 V HN 1.313 nan 8.190 nan 0.000 0.445 94 N N 1.490 120.331 118.700 0.235 0.000 2.545 94 N HA 0.382 5.122 4.740 -0.000 0.000 0.283 94 N C -0.276 175.296 175.510 0.103 0.000 1.596 94 N CA -0.230 52.900 53.050 0.133 0.000 0.862 94 N CB 0.562 39.092 38.487 0.071 0.000 1.422 94 N HN 0.670 nan 8.380 nan 0.000 0.489 95 Q N -0.143 119.742 119.800 0.141 0.000 3.274 95 Q HA 0.523 4.863 4.340 -0.000 0.000 0.240 95 Q C -0.434 175.664 176.000 0.162 0.000 1.075 95 Q CA -0.455 55.449 55.803 0.168 0.000 0.702 95 Q CB 0.585 29.481 28.738 0.264 0.000 3.188 95 Q HN 0.148 nan 8.270 nan 0.000 0.369 96 R N -0.700 119.901 120.500 0.170 0.000 2.664 96 R HA 0.310 4.650 4.340 -0.000 0.000 0.286 96 R C -0.656 175.751 176.300 0.178 0.000 0.967 96 R CA -0.638 55.561 56.100 0.164 0.000 0.933 96 R CB 1.122 31.502 30.300 0.133 0.000 1.146 96 R HN 0.381 nan 8.270 nan 0.000 0.468 97 W N 2.476 123.795 121.300 0.031 0.000 2.215 97 W HA -0.102 4.558 4.660 -0.000 0.000 0.355 97 W C 0.903 177.430 176.519 0.013 0.000 1.298 97 W CA 0.799 58.156 57.345 0.020 0.000 1.362 97 W CB 0.361 29.826 29.460 0.007 0.000 1.246 97 W HN 0.511 nan 8.180 nan 0.000 0.629 98 L N 1.797 122.812 121.223 -0.347 0.000 3.128 98 L HA 0.359 4.699 4.340 -0.000 0.000 0.277 98 L C 1.238 177.965 176.870 -0.238 0.000 1.171 98 L CA 1.066 55.750 54.840 -0.260 0.000 1.008 98 L CB -0.117 41.755 42.059 -0.312 0.000 1.442 98 L HN 0.821 nan 8.230 nan 0.000 0.584 99 G N 0.173 108.683 108.800 -0.483 0.000 3.597 99 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 99 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 99 G C 0.957 175.752 174.900 -0.174 0.000 1.792 99 G CA -0.076 45.072 45.100 0.081 0.000 1.219 99 G HN 0.418 nan 8.290 nan 0.000 0.577 100 G N 1.569 110.297 108.800 -0.120 0.000 2.780 100 G HA2 0.181 4.141 3.960 -0.000 0.000 0.205 100 G HA3 0.181 4.141 3.960 -0.000 0.000 0.205 100 G C 1.616 176.416 174.900 -0.167 0.000 1.158 100 G CA 1.686 46.733 45.100 -0.089 0.000 0.812 100 G HN 1.228 nan 8.290 nan 0.000 0.521 101 M N -1.917 117.440 119.600 -0.404 0.000 2.619 101 M HA 0.381 4.860 4.480 -0.000 0.000 0.251 101 M C 1.622 177.847 176.300 -0.125 0.000 1.106 101 M CA 1.230 56.306 55.300 -0.374 0.000 1.086 101 M CB -0.005 32.182 32.600 -0.689 0.000 1.465 101 M HN 0.132 nan 8.290 nan 0.000 0.506 102 L N -0.398 120.857 121.223 0.053 0.000 2.678 102 L HA 0.144 4.484 4.340 -0.000 0.000 0.211 102 L C 1.920 178.900 176.870 0.184 0.000 1.043 102 L CA 0.722 55.691 54.840 0.214 0.000 0.881 102 L CB 0.040 42.356 42.059 0.428 0.000 1.361 102 L HN 0.339 nan 8.230 nan 0.000 0.484 103 T N -3.520 111.144 114.554 0.183 0.000 3.169 103 T HA 0.117 4.467 4.350 -0.000 0.000 0.250 103 T C 0.806 175.547 174.700 0.067 0.000 1.111 103 T CA 0.269 62.443 62.100 0.125 0.000 1.010 103 T CB -0.047 68.897 68.868 0.128 0.000 0.984 103 T HN 0.052 nan 8.240 nan 0.000 0.537 104 N N -0.256 118.470 118.700 0.044 0.000 2.330 104 N HA 0.146 4.886 4.740 -0.000 0.000 0.249 104 N C 0.404 175.882 175.510 -0.053 0.000 1.413 104 N CA -0.407 52.627 53.050 -0.027 0.000 0.817 104 N CB -0.005 38.449 38.487 -0.056 0.000 1.362 104 N HN 0.219 nan 8.380 nan 0.000 0.499 105 F N 2.381 122.259 119.950 -0.120 0.000 2.063 105 F HA -0.317 4.210 4.527 -0.000 0.000 0.296 105 F C 1.707 177.387 175.800 -0.200 0.000 1.093 105 F CA 1.950 59.832 58.000 -0.197 0.000 1.229 105 F CB -0.398 38.504 39.000 -0.164 0.000 0.971 105 F HN -0.110 nan 8.300 nan 0.000 0.491 106 K N 0.561 120.485 120.400 -0.794 0.000 1.975 106 K HA -0.196 4.124 4.320 -0.000 0.000 0.225 106 K C 2.087 178.422 176.600 -0.441 0.000 1.050 106 K CA 2.860 58.663 56.287 -0.808 0.000 0.992 106 K CB -1.412 30.800 32.500 -0.479 0.000 0.738 106 K HN 0.369 nan 8.250 nan 0.000 0.446 107 T N 1.069 115.456 114.554 -0.278 0.000 2.856 107 T HA -0.245 4.105 4.350 -0.000 0.000 0.260 107 T C 1.765 176.335 174.700 -0.218 0.000 1.043 107 T CA 1.680 63.655 62.100 -0.208 0.000 1.155 107 T CB -0.388 68.390 68.868 -0.150 0.000 0.825 107 T HN 0.080 nan 8.240 nan 0.000 0.503 108 I N 1.605 122.040 120.570 -0.224 0.000 2.110 108 I HA -0.185 3.985 4.170 -0.000 0.000 0.236 108 I C 2.633 178.633 176.117 -0.194 0.000 1.068 108 I CA 1.667 62.852 61.300 -0.190 0.000 1.333 108 I CB -0.743 37.157 38.000 -0.166 0.000 1.054 108 I HN 0.341 nan 8.210 nan 0.000 0.402 109 S N 0.241 115.823 115.700 -0.197 0.000 2.453 109 S HA -0.288 4.182 4.470 -0.000 0.000 0.250 109 S C 1.168 175.540 174.600 -0.381 0.000 1.044 109 S CA 0.787 58.906 58.200 -0.135 0.000 1.010 109 S CB -1.026 62.140 63.200 -0.056 0.000 0.793 109 S HN 0.450 nan 8.310 nan 0.000 0.493 110 Q N 0.816 120.327 119.800 -0.483 0.000 2.967 110 Q HA 0.254 4.594 4.340 -0.000 0.000 0.201 110 Q C 1.352 177.205 176.000 -0.245 0.000 1.148 110 Q CA 0.136 55.623 55.803 -0.527 0.000 1.177 110 Q CB -0.070 28.479 28.738 -0.316 0.000 1.323 110 Q HN 0.391 nan 8.270 nan 0.000 0.676 111 R N -2.154 118.263 120.500 -0.137 0.000 2.351 111 R HA -0.244 4.096 4.340 -0.000 0.000 0.152 111 R C 1.613 177.919 176.300 0.009 0.000 0.888 111 R CA 1.654 57.728 56.100 -0.044 0.000 1.886 111 R CB -2.973 27.301 30.300 -0.042 0.000 0.907 111 R HN 0.450 nan 8.270 nan 0.000 0.665 112 V N 1.431 121.353 119.914 0.014 0.000 2.233 112 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 112 V C 2.284 178.480 176.094 0.170 0.000 1.050 112 V CA 2.514 64.873 62.300 0.099 0.000 1.010 112 V CB -0.715 31.198 31.823 0.150 0.000 0.637 112 V HN 0.453 nan 8.190 nan 0.000 0.444 113 H N -0.169 118.918 119.070 0.029 0.000 2.260 113 H HA -0.310 4.246 4.556 -0.000 0.000 0.288 113 H C 2.617 177.955 175.328 0.017 0.000 1.094 113 H CA 2.355 58.415 56.048 0.020 0.000 1.197 113 H CB -0.101 29.664 29.762 0.006 0.000 1.346 113 H HN 0.308 nan 8.280 nan 0.000 0.486 114 R N 0.911 121.506 120.500 0.158 0.000 2.089 114 R HA -0.154 4.186 4.340 -0.000 0.000 0.222 114 R C 2.417 178.758 176.300 0.069 0.000 1.151 114 R CA 1.403 57.554 56.100 0.084 0.000 0.908 114 R CB -0.679 29.652 30.300 0.052 0.000 0.813 114 R HN 0.237 nan 8.270 nan 0.000 0.440 115 L N 1.714 122.971 121.223 0.057 0.000 2.244 115 L HA -0.394 3.946 4.340 -0.000 0.000 0.239 115 L C 1.886 178.795 176.870 0.065 0.000 1.131 115 L CA 2.849 57.720 54.840 0.052 0.000 0.854 115 L CB -1.104 40.986 42.059 0.052 0.000 0.951 115 L HN 0.517 nan 8.230 nan 0.000 0.449 116 E N -0.536 119.707 120.200 0.072 0.000 2.082 116 E HA -0.350 4.000 4.350 -0.000 0.000 0.215 116 E C 1.939 178.574 176.600 0.058 0.000 1.048 116 E CA 2.204 58.643 56.400 0.064 0.000 0.869 116 E CB -0.516 29.222 29.700 0.063 0.000 0.773 116 E HN 0.896 nan 8.360 nan 0.000 0.466 117 E N 0.690 120.921 120.200 0.052 0.000 2.267 117 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 117 E C 1.688 178.323 176.600 0.058 0.000 0.998 117 E CA 0.932 57.358 56.400 0.045 0.000 0.830 117 E CB -0.054 29.668 29.700 0.036 0.000 0.751 117 E HN 0.216 nan 8.360 nan 0.000 0.491 118 L N 0.855 122.121 121.223 0.072 0.000 2.446 118 L HA 0.089 4.428 4.340 -0.000 0.000 0.219 118 L C 1.902 178.869 176.870 0.161 0.000 1.116 118 L CA 0.736 55.638 54.840 0.102 0.000 0.844 118 L CB -0.665 41.438 42.059 0.074 0.000 0.970 118 L HN 0.114 nan 8.230 nan 0.000 0.457 119 E N 0.577 120.850 120.200 0.122 0.000 2.418 119 E HA -0.012 4.338 4.350 -0.000 0.000 0.197 119 E C 1.899 178.545 176.600 0.077 0.000 1.026 119 E CA 0.957 57.431 56.400 0.124 0.000 0.862 119 E CB 0.375 30.125 29.700 0.083 0.000 0.799 119 E HN 0.420 nan 8.360 nan 0.000 0.518 120 A N -0.178 122.682 122.820 0.066 0.000 2.070 120 A HA 0.179 4.499 4.320 -0.000 0.000 0.202 120 A C 2.111 179.721 177.584 0.044 0.000 1.277 120 A CA -0.164 51.893 52.037 0.033 0.000 0.872 120 A CB -0.190 18.824 19.000 0.024 0.000 0.933 120 A HN 0.110 nan 8.150 nan 0.000 0.475 121 L N -1.307 119.963 121.223 0.078 0.000 2.046 121 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 121 L C 1.374 178.330 176.870 0.144 0.000 1.077 121 L CA 0.984 55.877 54.840 0.089 0.000 0.747 121 L CB -0.278 41.833 42.059 0.086 0.000 0.896 121 L HN 0.480 nan 8.230 nan 0.000 0.432 122 F N 0.430 120.380 119.950 0.000 0.000 2.669 122 F HA 0.420 4.947 4.527 -0.000 0.000 0.353 122 F C 0.655 176.455 175.800 -0.001 0.000 1.192 122 F CA -0.165 57.833 58.000 -0.002 0.000 1.317 122 F CB -0.319 38.679 39.000 -0.003 0.000 1.652 122 F HN -0.045 nan 8.300 nan 0.000 0.608 123 A N 0.236 122.966 122.820 -0.151 0.000 1.660 123 A HA 0.323 4.643 4.320 -0.000 0.000 0.204 123 A C 0.623 178.133 177.584 -0.123 0.000 1.880 123 A CA 0.633 52.538 52.037 -0.219 0.000 1.437 123 A CB -0.175 18.745 19.000 -0.133 0.000 1.444 123 A HN 0.417 nan 8.150 nan 0.000 0.360 124 S N -0.885 114.783 115.700 -0.052 0.000 2.971 124 S HA 0.556 5.026 4.470 -0.000 0.000 0.320 124 S C -2.660 171.941 174.600 0.002 0.000 1.111 124 S CA -0.595 57.589 58.200 -0.027 0.000 0.870 124 S CB 0.780 63.967 63.200 -0.022 0.000 1.331 124 S HN 0.045 nan 8.310 nan 0.000 0.635 125 P HA 0.042 nan 4.420 nan 0.000 0.261 125 P C 0.466 177.780 177.300 0.023 0.000 1.288 125 P CA 0.742 63.851 63.100 0.015 0.000 0.751 125 P CB -0.046 31.659 31.700 0.009 0.000 1.103 126 E N 0.979 121.195 120.200 0.028 0.000 2.072 126 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 126 E C 1.696 178.326 176.600 0.049 0.000 0.985 126 E CA 1.250 57.671 56.400 0.035 0.000 0.801 126 E CB -0.621 29.101 29.700 0.038 0.000 0.750 126 E HN 0.378 nan 8.360 nan 0.000 0.452 127 I N -1.979 118.635 120.570 0.073 0.000 3.941 127 I HA 0.192 4.362 4.170 -0.000 0.000 0.321 127 I C 1.330 177.486 176.117 0.065 0.000 1.284 127 I CA 0.251 61.600 61.300 0.081 0.000 1.226 127 I CB 0.090 38.174 38.000 0.139 0.000 1.045 127 I HN -0.165 nan 8.210 nan 0.000 0.420 128 E N 1.642 121.876 120.200 0.056 0.000 2.004 128 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 128 E C 0.771 177.388 176.600 0.028 0.000 0.985 128 E CA 0.669 57.093 56.400 0.041 0.000 0.832 128 E CB -0.482 29.236 29.700 0.030 0.000 0.787 128 E HN 0.504 nan 8.360 nan 0.000 0.466 129 E N 1.455 121.668 120.200 0.022 0.000 2.324 129 E HA -0.049 4.301 4.350 -0.000 0.000 0.271 129 E C 0.782 177.392 176.600 0.017 0.000 1.028 129 E CA 0.168 56.578 56.400 0.017 0.000 0.890 129 E CB 0.625 30.332 29.700 0.013 0.000 1.004 129 E HN 0.246 nan 8.360 nan 0.000 0.431 130 R N 3.546 124.055 120.500 0.015 0.000 1.187 130 R HA -0.133 4.207 4.340 -0.000 0.000 0.020 130 R C -1.981 174.328 176.300 0.015 0.000 0.960 130 R CA 1.314 57.422 56.100 0.014 0.000 1.987 130 R CB -2.265 28.043 30.300 0.014 0.000 0.137 130 R HN 0.536 nan 8.270 nan 0.000 0.732 131 P HA 0.180 nan 4.420 nan 0.000 0.218 131 P C -0.155 177.155 177.300 0.018 0.000 1.826 131 P CA 0.106 63.216 63.100 0.017 0.000 0.946 131 P CB 0.627 32.339 31.700 0.020 0.000 1.728 132 K N 1.796 122.206 120.400 0.017 0.000 1.995 132 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 132 K C 1.923 178.529 176.600 0.011 0.000 1.041 132 K CA 1.634 57.931 56.287 0.017 0.000 0.942 132 K CB -1.365 31.146 32.500 0.017 0.000 0.731 132 K HN 0.088 nan 8.250 nan 0.000 0.439 133 K N 1.280 121.686 120.400 0.010 0.000 2.211 133 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 133 K C 1.217 177.821 176.600 0.007 0.000 1.047 133 K CA 1.683 57.975 56.287 0.010 0.000 0.935 133 K CB -0.171 32.335 32.500 0.011 0.000 0.728 133 K HN 0.255 nan 8.250 nan 0.000 0.452 134 E N 0.610 120.813 120.200 0.005 0.000 2.481 134 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 134 E C 1.658 178.250 176.600 -0.013 0.000 1.047 134 E CA 0.354 56.754 56.400 0.001 0.000 0.867 134 E CB 0.175 29.878 29.700 0.004 0.000 0.858 134 E HN 0.432 nan 8.360 nan 0.000 0.513 135 Q N 0.094 119.887 119.800 -0.012 0.000 2.079 135 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 135 Q C 2.322 178.274 176.000 -0.080 0.000 0.974 135 Q CA 1.393 57.179 55.803 -0.028 0.000 0.840 135 Q CB -0.156 28.583 28.738 0.001 0.000 0.898 135 Q HN 0.291 nan 8.270 nan 0.000 0.430 136 V N 2.166 122.044 119.914 -0.060 0.000 2.233 136 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 136 V C 2.498 178.519 176.094 -0.121 0.000 1.050 136 V CA 2.357 64.600 62.300 -0.095 0.000 1.010 136 V CB -0.575 31.244 31.823 -0.006 0.000 0.637 136 V HN 0.469 nan 8.190 nan 0.000 0.444 137 R N 0.724 121.217 120.500 -0.013 0.000 2.170 137 R HA -0.184 4.155 4.340 -0.000 0.000 0.242 137 R C 2.218 178.499 176.300 -0.032 0.000 1.145 137 R CA 2.476 58.600 56.100 0.040 0.000 0.984 137 R CB -1.408 28.911 30.300 0.031 0.000 0.869 137 R HN 0.695 nan 8.270 nan 0.000 0.455 138 L N 0.893 122.053 121.223 -0.106 0.000 2.005 138 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 138 L C 2.661 179.373 176.870 -0.262 0.000 1.072 138 L CA 1.697 56.440 54.840 -0.162 0.000 0.744 138 L CB -0.503 41.453 42.059 -0.172 0.000 0.895 138 L HN 0.054 nan 8.230 nan 0.000 0.433 139 K N -0.399 119.781 120.400 -0.366 0.000 2.218 139 K HA -0.238 4.082 4.320 -0.000 0.000 0.205 139 K C 1.857 178.243 176.600 -0.355 0.000 1.046 139 K CA 1.803 57.830 56.287 -0.433 0.000 0.933 139 K CB -0.362 31.851 32.500 -0.479 0.000 0.728 139 K HN 0.631 nan 8.250 nan 0.000 0.454 140 H N -0.305 118.722 119.070 -0.072 0.000 2.547 140 H HA 0.127 4.683 4.556 -0.000 0.000 0.272 140 H C 1.333 176.639 175.328 -0.037 0.000 0.971 140 H CA 0.239 56.263 56.048 -0.040 0.000 1.245 140 H CB 0.416 30.164 29.762 -0.024 0.000 1.440 140 H HN 0.342 nan 8.280 nan 0.000 0.540 141 E N 0.606 120.816 120.200 0.017 0.000 2.546 141 E HA -0.048 4.302 4.350 -0.000 0.000 0.307 141 E C 1.876 178.456 176.600 -0.034 0.000 0.688 141 E CA -0.201 56.196 56.400 -0.005 0.000 1.855 141 E CB 0.024 29.706 29.700 -0.030 0.000 1.494 141 E HN -0.043 nan 8.360 nan 0.000 0.550 142 L N 1.460 122.637 121.223 -0.077 0.000 2.186 142 L HA -0.329 4.011 4.340 -0.000 0.000 0.221 142 L C 2.254 179.085 176.870 -0.065 0.000 1.087 142 L CA 1.962 56.755 54.840 -0.078 0.000 0.794 142 L CB -0.388 41.586 42.059 -0.142 0.000 0.893 142 L HN 0.275 nan 8.230 nan 0.000 0.442 143 E N -0.663 119.475 120.200 -0.102 0.000 2.016 143 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 143 E C 2.408 179.015 176.600 0.012 0.000 0.985 143 E CA 1.370 57.737 56.400 -0.055 0.000 0.802 143 E CB -0.301 29.346 29.700 -0.087 0.000 0.762 143 E HN 0.356 nan 8.360 nan 0.000 0.448 144 R N 0.071 120.596 120.500 0.042 0.000 2.170 144 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 144 R C 2.113 178.486 176.300 0.121 0.000 1.145 144 R CA 1.019 57.178 56.100 0.099 0.000 0.984 144 R CB -0.316 30.058 30.300 0.124 0.000 0.869 144 R HN 0.214 nan 8.270 nan 0.000 0.455 145 L N 0.262 121.529 121.223 0.074 0.000 1.924 145 L HA -0.274 4.066 4.340 -0.000 0.000 0.222 145 L C 2.463 179.379 176.870 0.077 0.000 1.081 145 L CA 1.636 56.520 54.840 0.073 0.000 0.780 145 L CB -0.955 41.126 42.059 0.036 0.000 0.891 145 L HN 0.171 nan 8.230 nan 0.000 0.434 146 Q N 0.376 120.206 119.800 0.050 0.000 2.146 146 Q HA -0.306 4.034 4.340 -0.000 0.000 0.217 146 Q C 1.976 178.003 176.000 0.044 0.000 1.023 146 Q CA 2.339 58.169 55.803 0.044 0.000 0.903 146 Q CB -0.400 28.364 28.738 0.044 0.000 0.990 146 Q HN 0.361 nan 8.270 nan 0.000 0.413 147 K N -0.979 119.434 120.400 0.023 0.000 2.013 147 K HA -0.249 4.071 4.320 -0.000 0.000 0.225 147 K C 2.058 178.588 176.600 -0.118 0.000 1.056 147 K CA 2.154 58.399 56.287 -0.070 0.000 0.971 147 K CB -0.593 31.837 32.500 -0.117 0.000 0.731 147 K HN 0.283 nan 8.250 nan 0.000 0.450 148 Y N 0.430 120.754 120.300 0.041 0.000 2.517 148 Y HA 0.140 4.690 4.550 -0.000 0.000 0.281 148 Y C 0.628 176.544 175.900 0.027 0.000 1.125 148 Y CA 0.090 58.211 58.100 0.035 0.000 1.283 148 Y CB 0.238 38.708 38.460 0.017 0.000 1.042 148 Y HN 0.050 nan 8.280 nan 0.000 0.547 149 L N -1.502 119.810 121.223 0.148 0.000 2.457 149 L HA 0.676 5.016 4.340 -0.000 0.000 0.266 149 L C -0.219 176.677 176.870 0.043 0.000 0.979 149 L CA -0.547 54.342 54.840 0.082 0.000 0.857 149 L CB 1.720 43.816 42.059 0.061 0.000 1.213 149 L HN -0.132 nan 8.230 nan 0.000 0.418 150 S N 0.096 115.798 115.700 0.004 0.000 2.703 150 S HA 0.367 4.837 4.470 -0.000 0.000 0.188 150 S C 0.126 174.554 174.600 -0.285 0.000 0.797 150 S CA -0.094 58.062 58.200 -0.074 0.000 0.888 150 S CB -0.047 63.137 63.200 -0.027 0.000 1.605 150 S HN 0.900 nan 8.310 nan 0.000 0.553 151 G N 1.439 110.115 108.800 -0.207 0.000 2.478 151 G HA2 0.326 4.286 3.960 -0.000 0.000 0.211 151 G HA3 0.326 4.286 3.960 -0.000 0.000 0.211 151 G C 0.606 175.424 174.900 -0.137 0.000 1.726 151 G CA -0.040 44.861 45.100 -0.331 0.000 0.725 151 G HN 0.366 nan 8.290 nan 0.000 0.654 152 F N 2.448 122.315 119.950 -0.138 0.000 2.481 152 F HA -0.025 4.502 4.527 -0.000 0.000 0.297 152 F C 2.466 178.220 175.800 -0.076 0.000 1.095 152 F CA 1.429 59.366 58.000 -0.105 0.000 1.465 152 F CB 0.011 38.962 39.000 -0.081 0.000 1.098 152 F HN 0.130 nan 8.300 nan 0.000 0.585 153 R N -0.162 120.380 120.500 0.071 0.000 2.246 153 R HA -0.267 4.073 4.340 -0.000 0.000 0.266 153 R C 1.054 177.306 176.300 -0.079 0.000 1.163 153 R CA 1.994 58.114 56.100 0.033 0.000 0.992 153 R CB -0.388 29.895 30.300 -0.027 0.000 0.895 153 R HN 0.341 nan 8.270 nan 0.000 0.465 154 L N -0.083 121.004 121.223 -0.226 0.000 2.564 154 L HA 0.174 4.514 4.340 -0.000 0.000 0.158 154 L C 0.882 177.402 176.870 -0.585 0.000 1.506 154 L CA 0.324 54.993 54.840 -0.285 0.000 3.117 154 L CB -0.833 41.096 42.059 -0.217 0.000 2.996 154 L HN 0.185 nan 8.230 nan 0.000 0.992 155 L N 2.003 122.882 121.223 -0.573 0.000 3.443 155 L HA -0.250 4.090 4.340 -0.000 0.000 0.564 155 L C 0.370 176.846 176.870 -0.656 0.000 1.010 155 L CA 0.091 54.514 54.840 -0.695 0.000 1.131 155 L CB -0.125 41.331 42.059 -1.005 0.000 1.030 155 L HN 0.467 nan 8.230 nan 0.000 0.641 156 K N 5.126 125.364 120.400 -0.270 0.000 3.077 156 K HA 0.010 4.330 4.320 -0.000 0.000 0.269 156 K C 0.781 177.393 176.600 0.020 0.000 0.973 156 K CA 0.536 56.775 56.287 -0.080 0.000 1.162 156 K CB -0.266 32.212 32.500 -0.036 0.000 1.079 156 K HN 0.740 nan 8.250 nan 0.000 0.456 157 R N -1.882 118.627 120.500 0.015 0.000 4.247 157 R HA 0.094 4.434 4.340 -0.000 0.000 0.109 157 R C -0.367 175.932 176.300 -0.003 0.000 0.732 157 R CA -0.593 55.549 56.100 0.069 0.000 0.440 157 R CB 0.113 30.427 30.300 0.024 0.000 1.594 157 R HN 0.021 nan 8.270 nan 0.000 0.332 158 L N 0.013 121.205 121.223 -0.052 0.000 2.286 158 L HA 0.778 5.118 4.340 -0.000 0.000 0.265 158 L C -2.467 174.396 176.870 -0.012 0.000 1.012 158 L CA -2.124 52.684 54.840 -0.053 0.000 0.818 158 L CB 2.583 44.589 42.059 -0.088 0.000 1.337 158 L HN 0.292 nan 8.230 nan 0.000 0.438 159 P HA 0.180 nan 4.420 nan 0.000 0.225 159 P C -0.492 176.807 177.300 -0.002 0.000 1.830 159 P CA -0.160 62.930 63.100 -0.018 0.000 1.051 159 P CB 0.411 32.108 31.700 -0.004 0.000 1.929 160 D N 1.349 121.747 120.400 -0.004 0.000 3.320 160 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 160 D C 0.866 177.187 176.300 0.035 0.000 1.162 160 D CA 2.100 56.109 54.000 0.016 0.000 0.971 160 D CB 0.028 40.836 40.800 0.013 0.000 0.851 160 D HN 0.480 nan 8.370 nan 0.000 0.495 161 A N -1.672 121.170 122.820 0.037 0.000 2.536 161 A HA 0.704 5.024 4.320 -0.000 0.000 0.293 161 A C -1.739 175.888 177.584 0.070 0.000 1.119 161 A CA -0.606 51.465 52.037 0.058 0.000 0.654 161 A CB 1.325 20.370 19.000 0.074 0.000 1.291 161 A HN 0.000 nan 8.150 nan 0.000 0.439 162 I N -0.833 119.802 120.570 0.108 0.000 2.828 162 I HA 0.722 4.892 4.170 -0.000 0.000 0.295 162 I C -1.817 174.449 176.117 0.248 0.000 1.459 162 I CA -0.365 61.024 61.300 0.149 0.000 1.015 162 I CB 1.995 40.059 38.000 0.106 0.000 1.345 162 I HN 0.973 nan 8.210 nan 0.000 0.449 163 F N 6.868 126.898 119.950 0.133 0.000 2.645 163 F HA 0.884 5.411 4.527 -0.000 0.000 0.310 163 F C -1.722 174.179 175.800 0.169 0.000 1.102 163 F CA -0.491 57.597 58.000 0.146 0.000 0.952 163 F CB 1.523 40.625 39.000 0.170 0.000 1.326 163 F HN 0.424 nan 8.300 nan 0.000 0.456 164 V N 3.870 122.811 119.914 -1.621 0.000 3.156 164 V HA 0.447 4.567 4.120 -0.000 0.000 0.306 164 V C -0.253 175.124 176.094 -1.194 0.000 1.468 164 V CA 0.016 61.612 62.300 -1.174 0.000 1.047 164 V CB 1.720 33.307 31.823 -0.393 0.000 1.078 164 V HN 1.052 nan 8.190 nan 0.000 0.468 165 V N -0.345 119.309 119.914 -0.434 0.000 2.251 165 V HA 0.204 4.324 4.120 -0.000 0.000 0.230 165 V C 0.619 176.654 176.094 -0.100 0.000 1.032 165 V CA 1.827 64.032 62.300 -0.158 0.000 0.997 165 V CB -0.439 31.364 31.823 -0.033 0.000 0.643 165 V HN 0.899 nan 8.190 nan 0.000 0.462 166 D N 1.292 121.653 120.400 -0.064 0.000 2.389 166 D HA 0.418 5.058 4.640 -0.000 0.000 0.256 166 D C -2.374 173.899 176.300 -0.045 0.000 1.239 166 D CA -1.998 51.983 54.000 -0.031 0.000 0.925 166 D CB 1.815 42.618 40.800 0.005 0.000 1.145 166 D HN 0.292 nan 8.370 nan 0.000 0.542 167 P HA 0.041 nan 4.420 nan 0.000 0.255 167 P C 0.743 178.013 177.300 -0.050 0.000 1.357 167 P CA 0.060 63.113 63.100 -0.078 0.000 0.839 167 P CB 0.491 32.129 31.700 -0.103 0.000 1.356 168 T N 1.581 116.120 114.554 -0.024 0.000 2.668 168 T HA -0.125 4.225 4.350 -0.000 0.000 0.262 168 T C 1.128 175.819 174.700 -0.014 0.000 1.045 168 T CA 1.763 63.857 62.100 -0.010 0.000 1.152 168 T CB -0.221 68.650 68.868 0.005 0.000 0.864 168 T HN 0.292 nan 8.240 nan 0.000 0.419 169 K N 1.191 121.585 120.400 -0.010 0.000 2.514 169 K HA 0.372 4.692 4.320 -0.000 0.000 0.207 169 K C 0.384 176.980 176.600 -0.006 0.000 1.035 169 K CA 0.021 56.305 56.287 -0.005 0.000 1.113 169 K CB 0.130 32.634 32.500 0.006 0.000 0.846 169 K HN 0.274 nan 8.250 nan 0.000 0.491 170 E N 0.155 120.337 120.200 -0.031 0.000 2.948 170 E HA 0.188 4.538 4.350 -0.000 0.000 0.186 170 E C 0.192 176.714 176.600 -0.130 0.000 0.951 170 E CA -0.032 56.341 56.400 -0.044 0.000 1.308 170 E CB 0.876 30.563 29.700 -0.021 0.000 1.037 170 E HN 0.306 nan 8.360 nan 0.000 0.469 171 A N 1.733 124.474 122.820 -0.131 0.000 2.292 171 A HA -0.124 4.196 4.320 -0.000 0.000 0.209 171 A C 1.974 179.364 177.584 -0.322 0.000 1.209 171 A CA 0.476 52.402 52.037 -0.185 0.000 0.746 171 A CB -1.154 17.771 19.000 -0.125 0.000 0.764 171 A HN 0.479 nan 8.150 nan 0.000 0.492 172 I N -1.591 118.746 120.570 -0.388 0.000 2.546 172 I HA -0.370 3.800 4.170 -0.000 0.000 0.199 172 I C 2.449 177.690 176.117 -1.459 0.000 0.936 172 I CA 1.800 62.676 61.300 -0.707 0.000 1.276 172 I CB -1.610 36.129 38.000 -0.436 0.000 0.989 172 I HN 0.227 nan 8.210 nan 0.000 0.371 173 A N 0.919 122.327 122.820 -2.353 0.000 1.869 173 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 173 A C 2.410 179.591 177.584 -0.671 0.000 1.203 173 A CA 3.460 54.573 52.037 -1.540 0.000 0.638 173 A CB -1.514 17.151 19.000 -0.559 0.000 0.831 173 A HN 0.581 nan 8.150 nan 0.000 0.450 174 V N 0.586 120.219 119.914 -0.468 0.000 2.308 174 V HA -0.489 3.631 4.120 -0.000 0.000 0.252 174 V C 2.618 178.574 176.094 -0.230 0.000 1.066 174 V CA 3.426 65.565 62.300 -0.268 0.000 1.104 174 V CB -1.302 30.387 31.823 -0.222 0.000 0.786 174 V HN 0.845 nan 8.190 nan 0.000 0.473 175 R N 0.303 120.645 120.500 -0.265 0.000 2.122 175 R HA -0.250 4.090 4.340 -0.000 0.000 0.236 175 R C 2.260 178.473 176.300 -0.145 0.000 1.129 175 R CA 2.459 58.449 56.100 -0.183 0.000 0.925 175 R CB -0.570 29.623 30.300 -0.179 0.000 0.850 175 R HN 0.641 nan 8.270 nan 0.000 0.431 176 E N 0.373 120.453 120.200 -0.199 0.000 2.187 176 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 176 E C 1.855 178.459 176.600 0.006 0.000 1.004 176 E CA 1.542 57.923 56.400 -0.032 0.000 0.813 176 E CB -0.372 29.384 29.700 0.094 0.000 0.736 176 E HN 0.601 nan 8.360 nan 0.000 0.468 177 A N 1.872 124.660 122.820 -0.054 0.000 1.831 177 A HA -0.110 4.210 4.320 -0.000 0.000 0.213 177 A C 2.116 179.689 177.584 -0.019 0.000 1.223 177 A CA 0.904 52.932 52.037 -0.014 0.000 0.604 177 A CB -0.320 18.655 19.000 -0.041 0.000 0.878 177 A HN 0.005 nan 8.150 nan 0.000 0.450 178 R N 0.545 121.002 120.500 -0.072 0.000 2.165 178 R HA -0.220 4.120 4.340 -0.000 0.000 0.254 178 R C 1.921 178.151 176.300 -0.117 0.000 1.153 178 R CA 2.093 58.123 56.100 -0.116 0.000 0.971 178 R CB -0.833 29.392 30.300 -0.124 0.000 0.878 178 R HN 0.684 nan 8.270 nan 0.000 0.449 179 K N 0.415 120.797 120.400 -0.030 0.000 2.057 179 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 179 K C 1.843 178.582 176.600 0.231 0.000 1.050 179 K CA 0.964 57.286 56.287 0.059 0.000 0.935 179 K CB -0.158 32.380 32.500 0.064 0.000 0.715 179 K HN 0.164 nan 8.250 nan 0.000 0.439 180 L N 0.816 122.151 121.223 0.187 0.000 2.682 180 L HA 0.107 4.447 4.340 -0.000 0.000 0.240 180 L C -0.059 177.015 176.870 0.340 0.000 1.178 180 L CA -0.116 54.865 54.840 0.235 0.000 0.970 180 L CB -0.628 41.513 42.059 0.137 0.000 1.179 180 L HN 0.114 nan 8.230 nan 0.000 0.435 181 F N -1.542 118.401 119.950 -0.012 0.000 2.891 181 F HA -0.331 4.196 4.527 -0.000 0.000 0.391 181 F C 1.201 176.981 175.800 -0.033 0.000 0.622 181 F CA 0.498 58.483 58.000 -0.024 0.000 0.909 181 F CB -1.736 37.254 39.000 -0.017 0.000 1.509 181 F HN 0.044 nan 8.300 nan 0.000 0.291 182 I N 2.821 123.478 120.570 0.144 0.000 2.996 182 I HA -0.112 4.058 4.170 -0.000 0.000 0.310 182 I C -1.570 174.555 176.117 0.014 0.000 1.225 182 I CA -0.889 60.456 61.300 0.074 0.000 1.442 182 I CB -0.122 37.917 38.000 0.066 0.000 1.334 182 I HN -0.241 nan 8.210 nan 0.000 0.550 183 P HA -0.062 nan 4.420 nan 0.000 0.257 183 P C -0.673 176.599 177.300 -0.048 0.000 1.162 183 P CA 0.141 63.189 63.100 -0.087 0.000 0.762 183 P CB 0.091 31.757 31.700 -0.057 0.000 0.753 184 V N 4.380 124.238 119.914 -0.094 0.000 2.350 184 V HA 0.706 4.826 4.120 -0.000 0.000 0.276 184 V C -0.080 176.036 176.094 0.038 0.000 1.028 184 V CA -0.558 61.726 62.300 -0.027 0.000 0.860 184 V CB 1.130 32.917 31.823 -0.059 0.000 0.990 184 V HN 0.439 nan 8.190 nan 0.000 0.453 185 I N 2.439 123.099 120.570 0.150 0.000 2.722 185 I HA 1.019 5.189 4.170 -0.000 0.000 0.292 185 I C -0.660 175.765 176.117 0.513 0.000 1.267 185 I CA -0.198 61.278 61.300 0.294 0.000 1.036 185 I CB 1.336 39.542 38.000 0.345 0.000 1.281 185 I HN 1.080 nan 8.210 nan 0.000 0.423 186 A N 6.036 129.137 122.820 0.469 0.000 2.799 186 A HA 0.817 5.137 4.320 -0.000 0.000 0.308 186 A C -2.357 175.484 177.584 0.427 0.000 1.108 186 A CA -0.542 51.809 52.037 0.522 0.000 0.600 186 A CB 1.198 20.087 19.000 -0.187 0.000 1.452 186 A HN 0.986 nan 8.150 nan 0.000 0.617 187 L N -1.022 120.374 121.223 0.287 0.000 2.424 187 L HA 0.917 5.257 4.340 -0.000 0.000 0.258 187 L C -0.296 176.637 176.870 0.104 0.000 0.995 187 L CA 0.415 55.373 54.840 0.195 0.000 0.821 187 L CB 1.453 43.650 42.059 0.229 0.000 1.383 187 L HN 2.206 nan 8.230 nan 0.000 0.410 188 A N 2.800 125.678 122.820 0.097 0.000 2.375 188 A HA 0.691 5.011 4.320 -0.000 0.000 0.299 188 A C -1.909 175.736 177.584 0.101 0.000 1.044 188 A CA 0.176 52.264 52.037 0.085 0.000 0.585 188 A CB 1.011 20.046 19.000 0.058 0.000 1.438 188 A HN 0.807 nan 8.150 nan 0.000 0.574 189 D N -2.628 117.833 120.400 0.101 0.000 4.243 189 D HA 0.224 4.864 4.640 -0.000 0.000 0.333 189 D C 0.949 177.296 176.300 0.077 0.000 1.611 189 D CA 0.769 54.840 54.000 0.118 0.000 0.979 189 D CB -1.040 39.858 40.800 0.163 0.000 1.457 189 D HN 1.389 nan 8.370 nan 0.000 0.646 190 T N -1.510 113.059 114.554 0.025 0.000 3.323 190 T HA -0.183 4.167 4.350 -0.000 0.000 0.260 190 T C -0.616 174.107 174.700 0.039 0.000 1.252 190 T CA 1.689 63.766 62.100 -0.039 0.000 1.218 190 T CB -1.451 67.345 68.868 -0.120 0.000 0.652 190 T HN 0.508 nan 8.240 nan 0.000 0.701 191 D N -0.662 119.769 120.400 0.051 0.000 3.118 191 D HA 0.544 5.184 4.640 -0.000 0.000 0.259 191 D C -0.594 175.732 176.300 0.042 0.000 1.292 191 D CA -0.538 53.489 54.000 0.046 0.000 0.784 191 D CB 0.831 41.648 40.800 0.029 0.000 1.413 191 D HN 0.255 nan 8.370 nan 0.000 0.583 192 S N 0.091 115.821 115.700 0.050 0.000 2.654 192 S HA 0.470 4.940 4.470 -0.000 0.000 0.267 192 S C -2.036 172.588 174.600 0.039 0.000 1.151 192 S CA -1.031 57.191 58.200 0.037 0.000 0.873 192 S CB 1.542 64.763 63.200 0.035 0.000 1.181 192 S HN 0.266 nan 8.310 nan 0.000 0.489 193 D N 1.441 121.856 120.400 0.026 0.000 2.542 193 D HA 0.550 5.190 4.640 -0.000 0.000 0.252 193 D C -1.694 174.619 176.300 0.021 0.000 1.222 193 D CA -1.964 52.049 54.000 0.022 0.000 0.895 193 D CB 1.550 42.354 40.800 0.007 0.000 1.207 193 D HN 0.086 nan 8.370 nan 0.000 0.558 194 P HA -0.045 nan 4.420 nan 0.000 0.203 194 P C 0.533 177.849 177.300 0.025 0.000 1.202 194 P CA 0.806 63.926 63.100 0.033 0.000 0.917 194 P CB 0.235 31.957 31.700 0.037 0.000 0.750 195 D N -0.071 120.343 120.400 0.023 0.000 2.346 195 D HA -0.206 4.434 4.640 -0.000 0.000 0.202 195 D C 1.883 178.182 176.300 -0.001 0.000 1.007 195 D CA 0.716 54.725 54.000 0.016 0.000 0.923 195 D CB -1.108 39.698 40.800 0.010 0.000 0.891 195 D HN 0.094 nan 8.370 nan 0.000 0.460 196 L N 0.441 121.660 121.223 -0.006 0.000 1.976 196 L HA -0.186 4.154 4.340 -0.000 0.000 0.223 196 L C 1.009 177.856 176.870 -0.038 0.000 1.081 196 L CA 1.782 56.607 54.840 -0.025 0.000 0.784 196 L CB -0.734 41.311 42.059 -0.024 0.000 0.896 196 L HN 0.113 nan 8.230 nan 0.000 0.438 197 V N -3.521 116.379 119.914 -0.024 0.000 3.406 197 V HA 0.389 4.509 4.120 -0.000 0.000 0.305 197 V C 0.913 176.991 176.094 -0.027 0.000 1.136 197 V CA -0.085 62.193 62.300 -0.038 0.000 1.011 197 V CB 0.751 32.561 31.823 -0.022 0.000 1.221 197 V HN 0.335 nan 8.190 nan 0.000 0.454 198 D N -0.976 119.380 120.400 -0.074 0.000 2.092 198 D HA 0.076 4.716 4.640 -0.000 0.000 0.203 198 D C -0.047 176.324 176.300 0.118 0.000 0.978 198 D CA 1.782 55.709 54.000 -0.121 0.000 0.861 198 D CB -0.144 40.405 40.800 -0.419 0.000 1.005 198 D HN 0.660 nan 8.370 nan 0.000 0.450 199 Y N 0.844 121.154 120.300 0.016 0.000 2.331 199 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 199 Y C 0.081 176.016 175.900 0.058 0.000 0.976 199 Y CA -1.334 56.785 58.100 0.031 0.000 1.137 199 Y CB 1.064 39.549 38.460 0.042 0.000 1.172 199 Y HN -0.010 nan 8.280 nan 0.000 0.478 200 I N 1.165 121.857 120.570 0.202 0.000 3.191 200 I HA 0.685 4.855 4.170 -0.000 0.000 0.313 200 I C -1.630 174.541 176.117 0.089 0.000 1.193 200 I CA -1.742 59.642 61.300 0.141 0.000 0.968 200 I CB 1.916 39.977 38.000 0.102 0.000 1.262 200 I HN 0.419 nan 8.210 nan 0.000 0.456 201 I N 2.609 123.228 120.570 0.083 0.000 2.722 201 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 201 I C -2.494 173.646 176.117 0.039 0.000 1.161 201 I CA -1.427 59.898 61.300 0.041 0.000 1.032 201 I CB 2.708 40.730 38.000 0.037 0.000 1.244 201 I HN 0.424 nan 8.210 nan 0.000 0.421 202 P HA 0.261 nan 4.420 nan 0.000 0.225 202 P C 0.035 177.374 177.300 0.066 0.000 1.830 202 P CA -0.024 63.089 63.100 0.021 0.000 1.051 202 P CB 0.524 32.178 31.700 -0.076 0.000 1.929 203 G N 2.656 111.502 108.800 0.077 0.000 3.223 203 G HA2 0.243 4.203 3.960 -0.000 0.000 0.198 203 G HA3 0.243 4.203 3.960 -0.000 0.000 0.198 203 G C -0.284 174.674 174.900 0.097 0.000 1.980 203 G CA -0.429 44.711 45.100 0.065 0.000 0.828 203 G HN 0.547 nan 8.290 nan 0.000 0.680 204 N N -0.837 117.929 118.700 0.110 0.000 2.331 204 N HA 0.216 4.956 4.740 -0.000 0.000 0.280 204 N C -0.652 174.971 175.510 0.187 0.000 1.155 204 N CA -0.556 52.619 53.050 0.208 0.000 0.822 204 N CB 2.664 41.299 38.487 0.247 0.000 1.619 204 N HN 0.035 nan 8.380 nan 0.000 0.476 205 D N 0.203 120.719 120.400 0.194 0.000 2.133 205 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 205 D C -0.714 175.652 176.300 0.109 0.000 0.997 205 D CA 2.108 56.178 54.000 0.117 0.000 0.840 205 D CB -0.037 40.810 40.800 0.079 0.000 0.947 205 D HN 0.784 nan 8.370 nan 0.000 0.452 206 D N -2.750 117.738 120.400 0.146 0.000 2.654 206 D HA 0.618 5.258 4.640 -0.000 0.000 0.231 206 D C -1.324 175.067 176.300 0.152 0.000 1.239 206 D CA -0.936 53.133 54.000 0.115 0.000 0.790 206 D CB 1.460 42.304 40.800 0.074 0.000 1.480 206 D HN -0.035 nan 8.370 nan 0.000 0.442 207 A N 1.018 123.899 122.820 0.103 0.000 1.475 207 A HA 0.247 4.567 4.320 -0.000 0.000 0.233 207 A C 0.522 178.138 177.584 0.054 0.000 1.498 207 A CA -0.700 51.396 52.037 0.099 0.000 1.499 207 A CB -1.291 17.796 19.000 0.145 0.000 0.718 207 A HN 0.591 nan 8.150 nan 0.000 0.704 208 I N 0.058 120.646 120.570 0.031 0.000 2.091 208 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 208 I C 1.890 178.005 176.117 -0.004 0.000 1.046 208 I CA 1.504 62.807 61.300 0.005 0.000 1.306 208 I CB -0.067 37.927 38.000 -0.010 0.000 1.018 208 I HN 0.607 nan 8.210 nan 0.000 0.404 209 R N 0.785 121.284 120.500 -0.002 0.000 5.015 209 R HA 0.001 4.341 4.340 -0.000 0.000 0.181 209 R C 0.679 177.019 176.300 0.067 0.000 2.160 209 R CA 0.668 56.765 56.100 -0.006 0.000 1.752 209 R CB -0.399 29.883 30.300 -0.030 0.000 1.324 209 R HN 0.415 nan 8.270 nan 0.000 0.820 210 S N -1.392 114.326 115.700 0.030 0.000 4.199 210 S HA 0.014 4.484 4.470 -0.000 0.000 0.180 210 S C 1.260 175.787 174.600 -0.122 0.000 1.034 210 S CA -0.060 58.108 58.200 -0.054 0.000 1.276 210 S CB -0.346 62.823 63.200 -0.052 0.000 1.471 210 S HN 0.163 nan 8.310 nan 0.000 0.439 211 I N 3.670 124.199 120.570 -0.069 0.000 2.181 211 I HA -0.259 3.911 4.170 -0.000 0.000 0.247 211 I C 2.428 178.513 176.117 -0.054 0.000 1.081 211 I CA 1.855 63.123 61.300 -0.054 0.000 1.340 211 I CB -2.071 35.919 38.000 -0.017 0.000 1.036 211 I HN 0.558 nan 8.210 nan 0.000 0.417 212 Q N 0.877 120.655 119.800 -0.037 0.000 1.906 212 Q HA -0.221 4.119 4.340 -0.000 0.000 0.221 212 Q C 2.364 178.345 176.000 -0.031 0.000 1.021 212 Q CA 1.663 57.453 55.803 -0.020 0.000 0.880 212 Q CB -0.514 28.232 28.738 0.013 0.000 0.966 212 Q HN 0.467 nan 8.270 nan 0.000 0.418 213 L N 1.068 122.275 121.223 -0.026 0.000 2.450 213 L HA -0.136 4.204 4.340 -0.000 0.000 0.224 213 L C 2.419 179.250 176.870 -0.065 0.000 1.149 213 L CA 0.329 55.149 54.840 -0.033 0.000 0.816 213 L CB -0.696 41.353 42.059 -0.016 0.000 0.932 213 L HN 0.427 nan 8.230 nan 0.000 0.449 214 I N -1.666 118.849 120.570 -0.091 0.000 2.133 214 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 214 I C 2.414 178.466 176.117 -0.108 0.000 1.074 214 I CA 1.278 62.514 61.300 -0.107 0.000 1.342 214 I CB -0.764 37.163 38.000 -0.121 0.000 1.053 214 I HN 0.141 nan 8.210 nan 0.000 0.404 215 L N 0.857 122.013 121.223 -0.111 0.000 2.261 215 L HA -0.015 4.325 4.340 -0.000 0.000 0.216 215 L C 2.238 179.040 176.870 -0.113 0.000 1.114 215 L CA 1.405 56.164 54.840 -0.134 0.000 0.777 215 L CB -1.753 40.225 42.059 -0.134 0.000 0.910 215 L HN 0.187 nan 8.230 nan 0.000 0.440 216 S N 0.557 116.208 115.700 -0.083 0.000 2.404 216 S HA -0.166 4.304 4.470 -0.000 0.000 0.216 216 S C 2.029 176.592 174.600 -0.062 0.000 1.039 216 S CA 1.698 59.861 58.200 -0.063 0.000 1.062 216 S CB -0.367 62.808 63.200 -0.041 0.000 1.046 216 S HN 0.474 nan 8.310 nan 0.000 0.415 217 R N 0.947 121.416 120.500 -0.053 0.000 2.185 217 R HA -0.138 4.202 4.340 -0.000 0.000 0.247 217 R C 2.373 178.635 176.300 -0.064 0.000 1.159 217 R CA 1.084 57.158 56.100 -0.043 0.000 0.988 217 R CB -0.531 29.755 30.300 -0.025 0.000 0.871 217 R HN 0.434 nan 8.270 nan 0.000 0.458 218 A N 0.376 123.143 122.820 -0.089 0.000 1.828 218 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 218 A C 2.290 179.812 177.584 -0.103 0.000 1.203 218 A CA 1.648 53.616 52.037 -0.115 0.000 0.614 218 A CB -0.831 18.075 19.000 -0.157 0.000 0.844 218 A HN 0.125 nan 8.150 nan 0.000 0.445 219 V N 0.785 120.638 119.914 -0.102 0.000 2.332 219 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 219 V C 2.067 178.128 176.094 -0.056 0.000 1.055 219 V CA 2.540 64.793 62.300 -0.078 0.000 1.038 219 V CB -1.152 30.619 31.823 -0.086 0.000 0.651 219 V HN 0.580 nan 8.190 nan 0.000 0.450 220 D N -0.163 120.204 120.400 -0.055 0.000 2.311 220 D HA -0.152 4.488 4.640 -0.000 0.000 0.212 220 D C 1.913 178.183 176.300 -0.050 0.000 0.972 220 D CA 0.604 54.578 54.000 -0.043 0.000 0.887 220 D CB -0.200 40.578 40.800 -0.036 0.000 0.915 220 D HN 0.315 nan 8.370 nan 0.000 0.497 221 L N 0.936 122.117 121.223 -0.071 0.000 2.109 221 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 221 L C 1.989 178.807 176.870 -0.087 0.000 1.086 221 L CA 1.285 56.064 54.840 -0.102 0.000 0.760 221 L CB -0.715 41.255 42.059 -0.150 0.000 0.910 221 L HN 0.113 nan 8.230 nan 0.000 0.437 222 I N -0.830 119.705 120.570 -0.058 0.000 2.264 222 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 222 I C 2.247 178.345 176.117 -0.032 0.000 1.111 222 I CA 1.650 62.930 61.300 -0.034 0.000 1.382 222 I CB -0.671 37.327 38.000 -0.003 0.000 1.060 222 I HN 0.108 nan 8.210 nan 0.000 0.418 223 I N 0.681 121.232 120.570 -0.032 0.000 2.233 223 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 223 I C 2.546 178.646 176.117 -0.030 0.000 1.093 223 I CA 1.368 62.653 61.300 -0.025 0.000 1.380 223 I CB -1.363 36.625 38.000 -0.021 0.000 1.067 223 I HN 0.510 nan 8.210 nan 0.000 0.413 224 Q N 0.330 120.106 119.800 -0.039 0.000 2.541 224 Q HA -0.069 4.271 4.340 -0.000 0.000 0.215 224 Q C 1.651 177.621 176.000 -0.051 0.000 0.977 224 Q CA 0.927 56.707 55.803 -0.038 0.000 0.934 224 Q CB 0.253 28.965 28.738 -0.042 0.000 0.988 224 Q HN 0.512 nan 8.270 nan 0.000 0.521 225 A N -0.451 122.337 122.820 -0.053 0.000 1.993 225 A HA 0.126 4.446 4.320 -0.000 0.000 0.202 225 A C 1.778 179.340 177.584 -0.035 0.000 1.461 225 A CA 0.224 52.229 52.037 -0.054 0.000 0.824 225 A CB 0.063 19.024 19.000 -0.065 0.000 1.024 225 A HN 0.240 nan 8.150 nan 0.000 0.507 226 R N -1.358 119.126 120.500 -0.027 0.000 2.064 226 R HA 0.423 4.763 4.340 -0.000 0.000 0.210 226 R C 0.570 176.861 176.300 -0.015 0.000 1.221 226 R CA 1.070 57.159 56.100 -0.019 0.000 1.055 226 R CB 0.484 30.776 30.300 -0.013 0.000 0.946 226 R HN 0.944 nan 8.270 nan 0.000 0.459 227 G N -2.012 106.779 108.800 -0.014 0.000 2.674 227 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 227 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 227 G C 0.138 175.032 174.900 -0.009 0.000 1.195 227 G CA -0.362 44.731 45.100 -0.012 0.000 0.776 227 G HN 0.681 nan 8.290 nan 0.000 0.654 228 G N -1.578 107.217 108.800 -0.008 0.000 4.080 228 G HA2 0.517 4.476 3.960 -0.000 0.000 0.219 228 G HA3 0.517 4.476 3.960 -0.000 0.000 0.219 228 G C 0.424 175.320 174.900 -0.007 0.000 0.843 228 G CA 1.365 46.462 45.100 -0.006 0.000 0.856 228 G HN 2.464 nan 8.290 nan 0.000 0.616 229 V N -0.252 119.657 119.914 -0.009 0.000 3.344 229 V HA -0.168 3.951 4.120 -0.000 0.000 0.473 229 V C 0.289 176.377 176.094 -0.010 0.000 0.682 229 V CA 0.146 62.441 62.300 -0.010 0.000 2.007 229 V CB -1.354 30.463 31.823 -0.009 0.000 2.460 229 V HN 0.762 nan 8.190 nan 0.000 0.499 230 V N 5.280 125.186 119.914 -0.013 0.000 2.732 230 V HA 0.757 4.877 4.120 -0.000 0.000 0.310 230 V C 0.230 176.315 176.094 -0.016 0.000 1.053 230 V CA -0.005 62.286 62.300 -0.014 0.000 0.957 230 V CB 2.188 34.001 31.823 -0.017 0.000 1.018 230 V HN 1.061 nan 8.190 nan 0.000 0.452 231 E N 3.837 124.028 120.200 -0.016 0.000 2.224 231 E HA 0.610 4.960 4.350 -0.000 0.000 0.265 231 E C -2.913 173.675 176.600 -0.020 0.000 0.878 231 E CA -1.907 54.483 56.400 -0.018 0.000 0.759 231 E CB 1.966 31.657 29.700 -0.015 0.000 1.164 231 E HN 0.365 nan 8.360 nan 0.000 0.414 232 P HA 0.086 nan 4.420 nan 0.000 0.280 232 P C -0.618 176.672 177.300 -0.017 0.000 1.278 232 P CA -0.418 62.669 63.100 -0.022 0.000 0.787 232 P CB 0.593 32.280 31.700 -0.022 0.000 1.163 233 S N -0.311 115.382 115.700 -0.012 0.000 2.739 233 S HA 0.563 5.033 4.470 -0.000 0.000 0.306 233 S C -2.371 172.237 174.600 0.013 0.000 1.115 233 S CA -0.930 57.267 58.200 -0.005 0.000 0.985 233 S CB 0.241 63.434 63.200 -0.012 0.000 1.133 233 S HN 0.440 nan 8.310 nan 0.000 0.541 234 P HA 0.257 nan 4.420 nan 0.000 0.276 234 P C -0.272 177.071 177.300 0.071 0.000 1.243 234 P CA -0.156 62.971 63.100 0.044 0.000 0.768 234 P CB 0.977 32.696 31.700 0.031 0.000 0.856 235 S N 1.086 116.875 115.700 0.149 0.000 2.820 235 S HA 0.121 4.591 4.470 -0.000 0.000 0.265 235 S C 0.583 175.293 174.600 0.184 0.000 1.043 235 S CA -0.295 57.998 58.200 0.155 0.000 1.245 235 S CB -0.330 62.965 63.200 0.159 0.000 1.187 235 S HN 0.264 nan 8.310 nan 0.000 0.673 236 Y N 1.757 122.052 120.300 -0.007 0.000 2.506 236 Y HA 0.593 5.143 4.550 -0.000 0.000 0.287 236 Y C 2.765 178.664 175.900 -0.003 0.000 1.147 236 Y CA 0.347 58.445 58.100 -0.005 0.000 1.241 236 Y CB -0.657 37.800 38.460 -0.005 0.000 1.279 236 Y HN 0.385 nan 8.280 nan 0.000 0.527 237 A N -0.037 122.874 122.820 0.152 0.000 1.969 237 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 237 A C 2.008 179.617 177.584 0.042 0.000 1.169 237 A CA 1.290 53.374 52.037 0.077 0.000 0.635 237 A CB -0.990 18.046 19.000 0.060 0.000 0.810 237 A HN 0.440 nan 8.150 nan 0.000 0.445 238 L N -0.864 120.384 121.223 0.042 0.000 2.395 238 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 238 L C 1.744 178.610 176.870 -0.006 0.000 1.130 238 L CA 0.298 55.148 54.840 0.017 0.000 0.826 238 L CB 0.019 42.090 42.059 0.020 0.000 0.941 238 L HN 0.250 nan 8.230 nan 0.000 0.451 239 V N 0.187 120.084 119.914 -0.028 0.000 3.416 239 V HA 0.050 4.170 4.120 -0.000 0.000 0.334 239 V C 0.454 176.511 176.094 -0.062 0.000 1.271 239 V CA 0.249 62.504 62.300 -0.075 0.000 1.274 239 V CB -0.270 31.445 31.823 -0.179 0.000 1.153 239 V HN 0.400 nan 8.190 nan 0.000 0.433 240 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 240 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 240 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 240 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 240 Q HN 0.000 nan 8.270 nan 0.000 0.481