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 2jhn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MWRIELKHAV NWELKMKFFV LPELPTPDVV ESGVWRRAIV LDGRAVAVMA DATA SEQUENCE YPESERTIVV EGNFENREWE AVRRKLVEYL GLQNPEELYR FMDGDEKLRM DATA SEQUENCE LKNRFYGFGR AGLMSMSVFE GIAKAIIQQQ ISFVVAEKLA AKIVGRFGDE DATA SEQUENCE VEWNGLKFYG FPTQEAILKA GVEGLRECGL SRRKAELIVE IAKEENLEEL DATA SEQUENCE KEWGEEEAYE YLTSFKGIGR WTAELVLSIA LGKNVFPADD LGVRRAVSRL DATA SEQUENCE YFNGEIQSAE KVREIARERF GRFARDILFY LFLYDRFFSX XXXLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.803 176.300 -0.828 0.000 1.140 1 M CA 0.000 54.974 55.300 -0.543 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.191 0.000 1.302 2 W N 0.500 121.574 121.300 -0.378 0.000 3.031 2 W HA 0.680 5.340 4.660 -0.001 0.000 0.337 2 W C -1.088 175.196 176.519 -0.392 0.000 1.187 2 W CA -0.509 56.445 57.345 -0.651 0.000 1.166 2 W CB 2.246 30.767 29.460 -1.565 0.000 1.437 2 W HN 0.478 nan 8.180 nan 0.000 0.551 3 R N 1.516 122.008 120.500 -0.012 0.000 2.575 3 R HA 0.558 4.897 4.340 -0.002 0.000 0.293 3 R C -0.697 175.780 176.300 0.294 0.000 0.983 3 R CA -0.961 55.199 56.100 0.099 0.000 0.887 3 R CB 2.456 32.779 30.300 0.037 0.000 1.184 3 R HN 0.336 nan 8.270 nan 0.000 0.445 4 I N 2.976 123.704 120.570 0.263 0.000 2.312 4 I HA 0.185 4.354 4.170 -0.002 0.000 0.290 4 I C 0.037 176.229 176.117 0.126 0.000 1.008 4 I CA -0.541 60.903 61.300 0.240 0.000 1.226 4 I CB 1.181 39.297 38.000 0.193 0.000 1.371 4 I HN 0.301 nan 8.210 nan 0.000 0.468 5 E N 7.748 128.018 120.200 0.116 0.000 2.146 5 E HA 0.493 4.842 4.350 -0.002 0.000 0.282 5 E C -0.637 175.999 176.600 0.060 0.000 0.989 5 E CA -0.501 55.945 56.400 0.077 0.000 0.799 5 E CB 2.157 31.902 29.700 0.075 0.000 1.088 5 E HN 0.482 nan 8.360 nan 0.000 0.397 6 L N 2.220 123.475 121.223 0.053 0.000 2.334 6 L HA 0.368 4.707 4.340 -0.002 0.000 0.272 6 L C 1.522 178.426 176.870 0.057 0.000 1.020 6 L CA -0.756 54.115 54.840 0.052 0.000 0.812 6 L CB 1.196 43.291 42.059 0.060 0.000 1.264 6 L HN 0.326 nan 8.230 nan 0.000 0.439 7 K N -0.411 120.027 120.400 0.063 0.000 2.155 7 K HA -0.024 4.295 4.320 -0.002 0.000 0.203 7 K C 0.474 177.137 176.600 0.106 0.000 1.052 7 K CA 0.988 57.319 56.287 0.074 0.000 0.948 7 K CB 0.037 32.580 32.500 0.071 0.000 0.728 7 K HN 0.402 nan 8.250 nan 0.000 0.448 8 H N -0.414 118.666 119.070 0.017 0.000 2.572 8 H HA 0.394 4.949 4.556 -0.002 0.000 0.359 8 H C -1.140 174.212 175.328 0.041 0.000 1.134 8 H CA -0.886 55.183 56.048 0.034 0.000 1.187 8 H CB 1.739 31.507 29.762 0.010 0.000 1.597 8 H HN 0.074 nan 8.280 nan 0.000 0.524 9 A N 3.246 126.074 122.820 0.014 0.000 2.520 9 A HA 0.298 4.617 4.320 -0.002 0.000 0.235 9 A C -0.194 177.541 177.584 0.252 0.000 1.065 9 A CA 0.052 52.160 52.037 0.117 0.000 0.764 9 A CB 0.135 19.172 19.000 0.063 0.000 1.002 9 A HN 0.365 nan 8.150 nan 0.000 0.502 10 V N 3.079 123.092 119.914 0.166 0.000 2.735 10 V HA 0.389 4.508 4.120 -0.002 0.000 0.310 10 V C -0.344 175.847 176.094 0.161 0.000 1.061 10 V CA -1.003 61.377 62.300 0.133 0.000 0.913 10 V CB 1.917 33.797 31.823 0.094 0.000 1.005 10 V HN 0.969 nan 8.190 nan 0.000 0.428 11 N N 6.060 124.840 118.700 0.134 0.000 2.482 11 N HA 0.035 4.774 4.740 -0.002 0.000 0.242 11 N C 0.841 176.480 175.510 0.214 0.000 1.100 11 N CA -0.195 52.964 53.050 0.181 0.000 0.946 11 N CB 0.391 38.977 38.487 0.165 0.000 1.227 11 N HN 1.004 nan 8.380 nan 0.000 0.508 12 W N 3.802 125.148 121.300 0.077 0.000 2.342 12 W HA -0.219 4.440 4.660 -0.002 0.000 0.297 12 W C 0.605 177.210 176.519 0.145 0.000 1.213 12 W CA 1.243 58.645 57.345 0.095 0.000 1.251 12 W CB 0.413 29.947 29.460 0.123 0.000 1.136 12 W HN 0.572 nan 8.180 nan 0.000 0.526 13 E N 0.498 120.861 120.200 0.273 0.000 2.110 13 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 13 E C 2.207 178.888 176.600 0.136 0.000 0.988 13 E CA 1.668 58.181 56.400 0.188 0.000 0.804 13 E CB -0.962 28.863 29.700 0.208 0.000 0.745 13 E HN 0.306 nan 8.360 nan 0.000 0.458 14 L N 0.422 121.745 121.223 0.166 0.000 2.056 14 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 14 L C 2.159 179.193 176.870 0.274 0.000 1.078 14 L CA 0.906 55.896 54.840 0.250 0.000 0.749 14 L CB -0.380 41.879 42.059 0.333 0.000 0.901 14 L HN 0.067 nan 8.230 nan 0.000 0.433 15 K N -0.210 120.193 120.400 0.005 0.000 2.044 15 K HA -0.176 4.143 4.320 -0.002 0.000 0.210 15 K C 2.010 178.530 176.600 -0.133 0.000 1.049 15 K CA 1.455 57.589 56.287 -0.255 0.000 0.927 15 K CB -0.346 31.794 32.500 -0.601 0.000 0.713 15 K HN 0.230 nan 8.250 nan 0.000 0.443 16 M N 0.631 120.140 119.600 -0.151 0.000 2.319 16 M HA -0.061 4.419 4.480 -0.002 0.000 0.265 16 M C 1.931 178.411 176.300 0.300 0.000 1.068 16 M CA 1.100 56.471 55.300 0.119 0.000 1.118 16 M CB -0.672 31.942 32.600 0.023 0.000 1.395 16 M HN 0.072 nan 8.290 nan 0.000 0.435 17 K N -0.480 120.065 120.400 0.240 0.000 2.280 17 K HA -0.164 4.155 4.320 -0.002 0.000 0.202 17 K C 1.736 178.518 176.600 0.304 0.000 1.047 17 K CA 0.877 57.341 56.287 0.295 0.000 0.942 17 K CB -0.171 32.491 32.500 0.270 0.000 0.739 17 K HN 0.129 nan 8.250 nan 0.000 0.457 18 F N 0.540 120.518 119.950 0.046 0.000 2.365 18 F HA -0.017 4.508 4.527 -0.002 0.000 0.300 18 F C -0.026 175.642 175.800 -0.220 0.000 1.090 18 F CA 0.596 58.510 58.000 -0.144 0.000 1.408 18 F CB 0.142 39.028 39.000 -0.190 0.000 1.060 18 F HN -0.180 nan 8.300 nan 0.000 0.534 19 F N -0.072 119.995 119.950 0.194 0.000 2.438 19 F HA 0.195 4.721 4.527 -0.002 0.000 0.356 19 F C 1.327 177.176 175.800 0.082 0.000 1.099 19 F CA -0.362 57.728 58.000 0.149 0.000 1.185 19 F CB 0.689 39.816 39.000 0.211 0.000 1.115 19 F HN -0.195 nan 8.300 nan 0.000 0.526 20 V N 1.476 121.520 119.914 0.216 0.000 2.878 20 V HA 0.117 4.236 4.120 -0.002 0.000 0.250 20 V C 0.561 176.713 176.094 0.097 0.000 1.075 20 V CA 0.969 63.334 62.300 0.109 0.000 1.096 20 V CB -0.348 31.523 31.823 0.079 0.000 0.724 20 V HN 0.611 nan 8.190 nan 0.000 0.467 21 L N 1.862 123.146 121.223 0.102 0.000 2.529 21 L HA 0.412 4.751 4.340 -0.002 0.000 0.246 21 L C -1.607 175.303 176.870 0.067 0.000 1.394 21 L CA -1.218 53.653 54.840 0.053 0.000 0.906 21 L CB 1.643 43.693 42.059 -0.015 0.000 1.170 21 L HN 0.091 nan 8.230 nan 0.000 0.501 22 P HA -0.160 nan 4.420 nan 0.000 0.217 22 P C 0.940 178.241 177.300 0.002 0.000 1.150 22 P CA 1.307 64.457 63.100 0.083 0.000 0.832 22 P CB 0.528 32.315 31.700 0.145 0.000 0.787 23 E N -0.927 119.275 120.200 0.004 0.000 2.285 23 E HA -0.022 4.327 4.350 -0.002 0.000 0.194 23 E C 0.675 177.231 176.600 -0.073 0.000 0.997 23 E CA -0.105 56.280 56.400 -0.026 0.000 0.845 23 E CB -0.149 29.546 29.700 -0.009 0.000 0.782 23 E HN 0.145 nan 8.360 nan 0.000 0.491 24 L N 2.026 123.203 121.223 -0.077 0.000 2.331 24 L HA 0.193 4.532 4.340 -0.002 0.000 0.278 24 L C -2.520 174.251 176.870 -0.165 0.000 1.106 24 L CA -2.090 52.675 54.840 -0.125 0.000 0.824 24 L CB 0.690 42.692 42.059 -0.095 0.000 1.142 24 L HN -0.276 nan 8.230 nan 0.000 0.443 25 P HA 0.155 nan 4.420 nan 0.000 0.268 25 P C -0.278 176.925 177.300 -0.161 0.000 1.282 25 P CA 0.046 62.954 63.100 -0.321 0.000 0.880 25 P CB 0.118 31.317 31.700 -0.835 0.000 0.971 26 T N 0.250 114.774 114.554 -0.051 0.000 3.174 26 T HA 0.212 4.561 4.350 -0.002 0.000 0.269 26 T C -1.456 173.338 174.700 0.157 0.000 1.017 26 T CA -0.786 61.334 62.100 0.034 0.000 0.899 26 T CB -0.333 68.556 68.868 0.034 0.000 1.077 26 T HN 0.193 nan 8.240 nan 0.000 0.552 27 P HA 0.168 nan 4.420 nan 0.000 0.235 27 P C -0.426 176.897 177.300 0.038 0.000 1.177 27 P CA 0.167 63.342 63.100 0.124 0.000 0.785 27 P CB -0.138 31.689 31.700 0.211 0.000 0.885 28 D N 0.341 120.756 120.400 0.025 0.000 2.455 28 D HA 0.172 4.811 4.640 -0.002 0.000 0.241 28 D C -0.005 176.158 176.300 -0.229 0.000 1.138 28 D CA 0.422 54.323 54.000 -0.166 0.000 0.877 28 D CB 0.637 41.355 40.800 -0.137 0.000 1.187 28 D HN -0.119 nan 8.370 nan 0.000 0.451 29 V N 2.556 122.285 119.914 -0.307 0.000 2.540 29 V HA 0.409 4.528 4.120 -0.002 0.000 0.302 29 V C -0.255 175.724 176.094 -0.192 0.000 1.035 29 V CA -0.822 61.352 62.300 -0.211 0.000 0.873 29 V CB 2.049 33.792 31.823 -0.134 0.000 0.992 29 V HN 0.289 nan 8.190 nan 0.000 0.428 30 V N 4.416 124.282 119.914 -0.080 0.000 2.444 30 V HA 0.549 4.668 4.120 -0.002 0.000 0.294 30 V C -0.406 175.735 176.094 0.079 0.000 1.022 30 V CA -0.483 61.854 62.300 0.062 0.000 0.850 30 V CB 1.670 33.568 31.823 0.125 0.000 0.992 30 V HN 0.958 nan 8.190 nan 0.000 0.426 31 E N 2.396 122.657 120.200 0.102 0.000 2.260 31 E HA 0.434 4.783 4.350 -0.002 0.000 0.266 31 E C -0.241 176.422 176.600 0.104 0.000 0.887 31 E CA -0.558 55.887 56.400 0.075 0.000 0.777 31 E CB 1.828 31.543 29.700 0.025 0.000 1.205 31 E HN 0.661 nan 8.360 nan 0.000 0.414 32 S N 2.030 117.793 115.700 0.106 0.000 3.614 32 S HA -0.237 4.232 4.470 -0.002 0.000 0.360 32 S C 1.030 175.732 174.600 0.170 0.000 1.023 32 S CA 0.871 59.137 58.200 0.110 0.000 1.114 32 S CB -1.307 61.929 63.200 0.060 0.000 0.907 32 S HN 1.165 nan 8.310 nan 0.000 0.470 33 G N -1.702 107.251 108.800 0.255 0.000 2.155 33 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 33 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 33 G C 0.060 175.303 174.900 0.571 0.000 0.983 33 G CA 0.147 45.502 45.100 0.425 0.000 0.676 33 G HN 1.251 nan 8.290 nan 0.000 0.528 34 V N 0.216 120.376 119.914 0.409 0.000 2.370 34 V HA 0.622 4.741 4.120 -0.002 0.000 0.283 34 V C 0.126 176.522 176.094 0.504 0.000 1.023 34 V CA -0.814 61.763 62.300 0.461 0.000 0.857 34 V CB 1.435 33.388 31.823 0.216 0.000 0.985 34 V HN 0.390 nan 8.190 nan 0.000 0.443 35 W N 7.623 129.220 121.300 0.495 0.000 2.376 35 W HA 0.723 5.382 4.660 -0.002 0.000 0.322 35 W C 0.128 176.838 176.519 0.318 0.000 1.160 35 W CA -0.584 56.973 57.345 0.353 0.000 1.218 35 W CB 0.794 30.534 29.460 0.466 0.000 1.205 35 W HN 0.653 nan 8.180 nan 0.000 0.559 36 R N 4.782 124.871 120.500 -0.685 0.000 2.663 36 R HA 0.792 5.131 4.340 -0.002 0.000 0.267 36 R C -1.574 174.192 176.300 -0.889 0.000 1.038 36 R CA -1.230 54.451 56.100 -0.697 0.000 0.886 36 R CB 1.821 31.965 30.300 -0.260 0.000 1.249 36 R HN 0.806 nan 8.270 nan 0.000 0.463 37 R N 0.624 120.804 120.500 -0.533 0.000 2.733 37 R HA 0.736 5.075 4.340 -0.002 0.000 0.272 37 R C -1.659 174.715 176.300 0.125 0.000 1.029 37 R CA -0.892 55.107 56.100 -0.167 0.000 0.888 37 R CB 1.486 31.649 30.300 -0.228 0.000 1.251 37 R HN 0.676 nan 8.270 nan 0.000 0.464 38 A N 1.794 124.698 122.820 0.140 0.000 2.309 38 A HA 0.674 4.993 4.320 -0.002 0.000 0.298 38 A C 0.109 177.727 177.584 0.057 0.000 1.165 38 A CA -0.856 51.233 52.037 0.087 0.000 0.821 38 A CB 0.102 19.152 19.000 0.085 0.000 1.102 38 A HN 0.699 nan 8.150 nan 0.000 0.500 39 I N -0.307 120.276 120.570 0.022 0.000 2.785 39 I HA 0.702 4.871 4.170 -0.002 0.000 0.302 39 I C -0.804 175.314 176.117 0.002 0.000 1.069 39 I CA -1.192 60.118 61.300 0.018 0.000 1.045 39 I CB 2.085 40.084 38.000 -0.003 0.000 1.236 39 I HN 0.217 nan 8.210 nan 0.000 0.429 40 V N 5.375 125.298 119.914 0.014 0.000 2.432 40 V HA 0.381 4.500 4.120 -0.002 0.000 0.271 40 V C -0.228 175.853 176.094 -0.020 0.000 1.046 40 V CA -0.199 62.104 62.300 0.006 0.000 0.945 40 V CB 0.978 32.817 31.823 0.028 0.000 0.992 40 V HN 0.523 nan 8.190 nan 0.000 0.471 41 L N 4.623 125.828 121.223 -0.031 0.000 2.438 41 L HA 0.550 4.889 4.340 -0.002 0.000 0.270 41 L C -0.036 176.813 176.870 -0.034 0.000 0.972 41 L CA -0.104 54.705 54.840 -0.051 0.000 0.831 41 L CB 1.618 43.628 42.059 -0.082 0.000 1.273 41 L HN 0.734 nan 8.230 nan 0.000 0.405 42 D N 4.181 124.560 120.400 -0.035 0.000 2.686 42 D HA -0.176 4.463 4.640 -0.002 0.000 0.235 42 D C 1.110 177.401 176.300 -0.014 0.000 1.160 42 D CA 1.891 55.877 54.000 -0.023 0.000 0.645 42 D CB -0.845 39.944 40.800 -0.019 0.000 1.039 42 D HN 1.287 nan 8.370 nan 0.000 0.423 43 G N -0.163 108.629 108.800 -0.014 0.000 2.184 43 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.264 43 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.264 43 G C 0.199 175.096 174.900 -0.006 0.000 0.975 43 G CA 1.093 46.188 45.100 -0.009 0.000 0.642 43 G HN 0.983 nan 8.290 nan 0.000 0.536 44 R N -1.149 119.346 120.500 -0.008 0.000 2.774 44 R HA 0.849 5.188 4.340 -0.002 0.000 0.272 44 R C -0.264 176.030 176.300 -0.010 0.000 1.000 44 R CA -0.259 55.837 56.100 -0.006 0.000 0.906 44 R CB 0.722 31.018 30.300 -0.006 0.000 1.227 44 R HN 1.175 nan 8.270 nan 0.000 0.468 45 A N 1.471 124.285 122.820 -0.009 0.000 2.362 45 A HA 0.566 4.885 4.320 -0.002 0.000 0.276 45 A C 0.127 177.683 177.584 -0.046 0.000 1.153 45 A CA -0.275 51.753 52.037 -0.015 0.000 0.813 45 A CB 0.191 19.192 19.000 0.000 0.000 1.081 45 A HN 0.917 nan 8.150 nan 0.000 0.507 46 V N 0.028 119.904 119.914 -0.064 0.000 2.815 46 V HA 0.898 5.017 4.120 -0.002 0.000 0.314 46 V C 0.298 176.265 176.094 -0.213 0.000 1.064 46 V CA -0.587 61.640 62.300 -0.122 0.000 0.952 46 V CB 1.287 33.086 31.823 -0.040 0.000 1.020 46 V HN 1.455 nan 8.190 nan 0.000 0.439 47 A N 3.159 125.695 122.820 -0.472 0.000 2.366 47 A HA 0.762 5.081 4.320 -0.002 0.000 0.272 47 A C -0.316 176.940 177.584 -0.547 0.000 1.135 47 A CA -0.385 51.091 52.037 -0.935 0.000 0.804 47 A CB 0.504 18.416 19.000 -1.813 0.000 1.064 47 A HN 1.417 nan 8.150 nan 0.000 0.499 48 V N 4.093 123.912 119.914 -0.159 0.000 2.686 48 V HA 0.648 4.767 4.120 -0.002 0.000 0.306 48 V C -0.128 176.255 176.094 0.481 0.000 1.065 48 V CA -0.399 62.040 62.300 0.233 0.000 0.894 48 V CB 1.537 33.544 31.823 0.307 0.000 1.004 48 V HN 1.105 nan 8.190 nan 0.000 0.424 49 M N 3.406 123.367 119.600 0.602 0.000 2.619 49 M HA 1.046 5.526 4.480 -0.002 0.000 0.297 49 M C -1.025 175.686 176.300 0.684 0.000 1.229 49 M CA -0.673 55.027 55.300 0.667 0.000 0.860 49 M CB 2.645 35.654 32.600 0.681 0.000 1.741 49 M HN 0.726 nan 8.290 nan 0.000 0.462 50 A N 2.038 125.325 122.820 0.779 0.000 2.520 50 A HA 0.915 5.234 4.320 -0.002 0.000 0.298 50 A C -1.963 175.873 177.584 0.419 0.000 1.051 50 A CA -0.594 51.742 52.037 0.500 0.000 0.690 50 A CB 1.371 20.703 19.000 0.554 0.000 1.281 50 A HN 1.352 nan 8.150 nan 0.000 0.402 51 Y N -0.657 119.551 120.300 -0.154 0.000 2.620 51 Y HA 0.742 5.291 4.550 -0.002 0.000 0.331 51 Y C -3.317 172.210 175.900 -0.622 0.000 1.173 51 Y CA -2.439 55.349 58.100 -0.520 0.000 1.076 51 Y CB 1.121 39.519 38.460 -0.103 0.000 1.336 51 Y HN 0.453 nan 8.280 nan 0.000 0.459 52 P HA 0.167 nan 4.420 nan 0.000 0.279 52 P C -0.387 176.862 177.300 -0.084 0.000 1.239 52 P CA -0.088 62.779 63.100 -0.388 0.000 0.789 52 P CB 1.926 33.441 31.700 -0.309 0.000 0.933 53 E N 1.474 121.633 120.200 -0.069 0.000 2.431 53 E HA 0.125 4.474 4.350 -0.002 0.000 0.200 53 E C 0.193 176.805 176.600 0.020 0.000 0.995 53 E CA -0.146 56.266 56.400 0.020 0.000 0.915 53 E CB 0.219 29.932 29.700 0.023 0.000 0.930 53 E HN 0.467 nan 8.360 nan 0.000 0.496 54 S N -0.191 115.512 115.700 0.005 0.000 2.727 54 S HA 0.077 4.546 4.470 -0.002 0.000 0.278 54 S C 0.770 175.392 174.600 0.037 0.000 1.186 54 S CA -0.355 57.862 58.200 0.028 0.000 0.836 54 S CB 1.034 64.250 63.200 0.027 0.000 1.186 54 S HN 0.215 nan 8.310 nan 0.000 0.499 55 E N 0.921 121.154 120.200 0.056 0.000 2.147 55 E HA -0.194 4.155 4.350 -0.002 0.000 0.199 55 E C 1.304 177.946 176.600 0.070 0.000 1.005 55 E CA 1.236 57.681 56.400 0.075 0.000 0.810 55 E CB -0.337 29.405 29.700 0.071 0.000 0.736 55 E HN 0.594 nan 8.360 nan 0.000 0.460 56 R N 0.002 120.530 120.500 0.048 0.000 2.543 56 R HA 0.235 4.574 4.340 -0.002 0.000 0.323 56 R C -0.583 175.738 176.300 0.036 0.000 1.002 56 R CA 0.035 56.164 56.100 0.047 0.000 1.106 56 R CB 1.303 31.627 30.300 0.040 0.000 1.280 56 R HN -0.033 nan 8.270 nan 0.000 0.549 57 T N 1.482 116.046 114.554 0.016 0.000 2.949 57 T HA 0.389 4.738 4.350 -0.002 0.000 0.300 57 T C -0.710 173.953 174.700 -0.062 0.000 0.988 57 T CA -0.524 61.574 62.100 -0.003 0.000 0.993 57 T CB 1.797 70.663 68.868 -0.003 0.000 0.984 57 T HN -0.088 nan 8.240 nan 0.000 0.442 58 I N 3.731 124.263 120.570 -0.063 0.000 2.321 58 I HA 0.361 4.530 4.170 -0.002 0.000 0.291 58 I C 0.335 176.356 176.117 -0.160 0.000 0.998 58 I CA -1.040 60.155 61.300 -0.175 0.000 1.227 58 I CB 1.196 39.128 38.000 -0.114 0.000 1.368 58 I HN 0.325 nan 8.210 nan 0.000 0.466 59 V N 7.392 127.086 119.914 -0.367 0.000 2.583 59 V HA 0.303 4.422 4.120 -0.002 0.000 0.287 59 V C 0.302 176.222 176.094 -0.291 0.000 1.051 59 V CA -0.469 61.595 62.300 -0.393 0.000 1.010 59 V CB 1.817 33.204 31.823 -0.727 0.000 0.988 59 V HN 0.442 nan 8.190 nan 0.000 0.478 60 V N 5.055 124.982 119.914 0.022 0.000 2.495 60 V HA 0.497 4.616 4.120 -0.002 0.000 0.298 60 V C -0.154 176.171 176.094 0.385 0.000 1.031 60 V CA -0.650 61.816 62.300 0.277 0.000 0.871 60 V CB 1.738 33.868 31.823 0.512 0.000 0.988 60 V HN 0.946 nan 8.190 nan 0.000 0.432 61 E N 2.143 122.610 120.200 0.445 0.000 2.277 61 E HA 0.847 5.196 4.350 -0.002 0.000 0.266 61 E C -0.072 176.734 176.600 0.343 0.000 0.901 61 E CA -0.646 56.036 56.400 0.469 0.000 0.782 61 E CB 2.718 32.753 29.700 0.558 0.000 1.228 61 E HN 0.943 nan 8.360 nan 0.000 0.424 62 G N 1.117 109.869 108.800 -0.079 0.000 2.328 62 G HA2 0.058 4.017 3.960 -0.002 0.000 0.295 62 G HA3 0.058 4.017 3.960 -0.002 0.000 0.295 62 G C -0.926 173.209 174.900 -1.275 0.000 1.413 62 G CA -0.746 43.849 45.100 -0.842 0.000 0.817 62 G HN 0.526 nan 8.290 nan 0.000 0.546 63 N N -0.632 117.256 118.700 -1.354 0.000 2.279 63 N HA 0.229 4.968 4.740 -0.002 0.000 0.226 63 N C 0.294 175.548 175.510 -0.426 0.000 1.126 63 N CA -0.504 51.976 53.050 -0.950 0.000 0.846 63 N CB -0.354 37.445 38.487 -1.147 0.000 1.050 63 N HN 0.499 nan 8.380 nan 0.000 0.502 64 F N -0.063 119.741 119.950 -0.243 0.000 2.399 64 F HA 0.565 5.091 4.527 -0.001 0.000 0.313 64 F C 0.627 176.423 175.800 -0.006 0.000 1.202 64 F CA -1.148 56.768 58.000 -0.141 0.000 1.192 64 F CB 0.371 39.259 39.000 -0.187 0.000 1.256 64 F HN -0.259 nan 8.300 nan 0.000 0.558 65 E N 0.718 121.055 120.200 0.228 0.000 2.349 65 E HA 0.089 4.438 4.350 -0.002 0.000 0.262 65 E C 0.626 177.430 176.600 0.339 0.000 1.088 65 E CA -0.324 56.199 56.400 0.206 0.000 0.899 65 E CB 0.455 30.242 29.700 0.145 0.000 1.044 65 E HN 0.617 nan 8.360 nan 0.000 0.420 66 N N 1.635 120.544 118.700 0.349 0.000 2.137 66 N HA -0.219 4.520 4.740 -0.002 0.000 0.190 66 N C 1.613 177.326 175.510 0.338 0.000 1.017 66 N CA 1.305 54.621 53.050 0.443 0.000 0.859 66 N CB -0.296 38.381 38.487 0.316 0.000 1.002 66 N HN 0.468 nan 8.380 nan 0.000 0.428 67 R N 1.019 121.652 120.500 0.222 0.000 2.237 67 R HA 0.042 4.381 4.340 -0.002 0.000 0.219 67 R C 1.164 177.535 176.300 0.119 0.000 1.080 67 R CA 1.085 57.276 56.100 0.153 0.000 0.995 67 R CB -0.293 30.067 30.300 0.100 0.000 0.875 67 R HN 0.294 nan 8.270 nan 0.000 0.462 68 E N 0.216 120.501 120.200 0.143 0.000 2.474 68 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 68 E C 1.094 177.635 176.600 -0.097 0.000 1.041 68 E CA -0.083 56.330 56.400 0.022 0.000 0.874 68 E CB -0.098 29.623 29.700 0.035 0.000 0.914 68 E HN 0.470 nan 8.360 nan 0.000 0.498 69 W N 2.274 123.465 121.300 -0.181 0.000 2.333 69 W HA -0.273 4.386 4.660 -0.001 0.000 0.316 69 W C 1.760 178.105 176.519 -0.289 0.000 1.215 69 W CA 1.679 58.806 57.345 -0.364 0.000 1.278 69 W CB 0.125 29.385 29.460 -0.334 0.000 1.154 69 W HN 0.051 nan 8.180 nan 0.000 0.486 70 E N 1.101 121.057 120.200 -0.406 0.000 2.118 70 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 70 E C 2.192 178.503 176.600 -0.480 0.000 0.992 70 E CA 2.382 58.475 56.400 -0.512 0.000 0.804 70 E CB -0.804 28.758 29.700 -0.230 0.000 0.741 70 E HN 0.249 nan 8.360 nan 0.000 0.458 71 A N -0.103 122.501 122.820 -0.360 0.000 1.877 71 A HA -0.146 4.174 4.320 -0.002 0.000 0.216 71 A C 2.558 179.897 177.584 -0.408 0.000 1.186 71 A CA 1.759 53.607 52.037 -0.315 0.000 0.620 71 A CB -0.848 18.012 19.000 -0.232 0.000 0.822 71 A HN 0.188 nan 8.150 nan 0.000 0.443 72 V N 0.171 119.746 119.914 -0.565 0.000 2.295 72 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 72 V C 2.671 178.407 176.094 -0.596 0.000 1.049 72 V CA 2.322 64.247 62.300 -0.626 0.000 1.024 72 V CB -0.845 30.363 31.823 -1.025 0.000 0.648 72 V HN 0.674 nan 8.190 nan 0.000 0.447 73 R N 0.105 120.025 120.500 -0.967 0.000 2.083 73 R HA -0.220 4.119 4.340 -0.002 0.000 0.237 73 R C 2.530 178.538 176.300 -0.487 0.000 1.137 73 R CA 2.087 57.610 56.100 -0.962 0.000 0.951 73 R CB -0.312 29.091 30.300 -1.496 0.000 0.851 73 R HN 0.429 nan 8.270 nan 0.000 0.434 74 R N 0.727 120.972 120.500 -0.424 0.000 2.083 74 R HA -0.151 4.188 4.340 -0.002 0.000 0.237 74 R C 2.118 178.306 176.300 -0.187 0.000 1.137 74 R CA 2.057 58.001 56.100 -0.259 0.000 0.951 74 R CB -0.053 30.113 30.300 -0.224 0.000 0.851 74 R HN 0.198 nan 8.270 nan 0.000 0.434 75 K N 0.200 120.485 120.400 -0.192 0.000 2.063 75 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 75 K C 2.150 178.719 176.600 -0.052 0.000 1.048 75 K CA 1.663 57.883 56.287 -0.112 0.000 0.928 75 K CB -0.176 32.246 32.500 -0.130 0.000 0.713 75 K HN 0.237 nan 8.250 nan 0.000 0.442 76 L N 0.461 121.633 121.223 -0.086 0.000 2.109 76 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 76 L C 2.357 179.206 176.870 -0.036 0.000 1.086 76 L CA 0.609 55.435 54.840 -0.023 0.000 0.760 76 L CB -0.425 41.630 42.059 -0.005 0.000 0.910 76 L HN -0.026 nan 8.230 nan 0.000 0.437 77 V N 0.102 119.965 119.914 -0.084 0.000 2.332 77 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 77 V C 2.510 178.544 176.094 -0.099 0.000 1.055 77 V CA 2.142 64.388 62.300 -0.091 0.000 1.038 77 V CB -0.427 31.330 31.823 -0.110 0.000 0.651 77 V HN 0.511 nan 8.190 nan 0.000 0.450 78 E N -0.956 119.198 120.200 -0.077 0.000 2.047 78 E HA -0.251 4.098 4.350 -0.002 0.000 0.191 78 E C 2.232 178.801 176.600 -0.052 0.000 0.987 78 E CA 1.489 57.846 56.400 -0.071 0.000 0.799 78 E CB -0.233 29.443 29.700 -0.041 0.000 0.752 78 E HN 0.679 nan 8.360 nan 0.000 0.449 79 Y N 0.937 121.164 120.300 -0.121 0.000 2.200 79 Y HA -0.119 4.430 4.550 -0.002 0.000 0.290 79 Y C 1.847 177.646 175.900 -0.168 0.000 1.137 79 Y CA 1.526 59.568 58.100 -0.097 0.000 1.163 79 Y CB -0.058 38.373 38.460 -0.047 0.000 0.988 79 Y HN 0.024 nan 8.280 nan 0.000 0.518 80 L N -0.601 120.478 121.223 -0.240 0.000 2.446 80 L HA 0.195 4.534 4.340 -0.002 0.000 0.219 80 L C 1.275 177.885 176.870 -0.433 0.000 1.116 80 L CA 0.599 55.202 54.840 -0.394 0.000 0.844 80 L CB -0.571 41.343 42.059 -0.241 0.000 0.970 80 L HN 0.423 nan 8.230 nan 0.000 0.457 81 G N 0.884 109.472 108.800 -0.353 0.000 2.401 81 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.283 81 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.283 81 G C 0.310 175.014 174.900 -0.326 0.000 1.117 81 G CA -0.085 44.781 45.100 -0.390 0.000 1.051 81 G HN 0.291 nan 8.290 nan 0.000 0.510 82 L N -0.710 120.386 121.223 -0.212 0.000 2.607 82 L HA 0.205 4.544 4.340 -0.002 0.000 0.228 82 L C 1.447 178.240 176.870 -0.129 0.000 1.123 82 L CA -0.179 54.576 54.840 -0.143 0.000 0.890 82 L CB -0.030 41.993 42.059 -0.060 0.000 1.103 82 L HN 0.376 nan 8.230 nan 0.000 0.468 83 Q N 0.670 120.377 119.800 -0.155 0.000 2.395 83 Q HA 0.003 4.342 4.340 -0.002 0.000 0.271 83 Q C 0.411 176.312 176.000 -0.164 0.000 1.026 83 Q CA -0.066 55.656 55.803 -0.134 0.000 0.900 83 Q CB 0.034 28.693 28.738 -0.131 0.000 1.266 83 Q HN -0.017 nan 8.270 nan 0.000 0.430 84 N N 3.035 121.660 118.700 -0.125 0.000 2.332 84 N HA -0.060 4.679 4.740 -0.002 0.000 0.274 84 N C -1.919 173.422 175.510 -0.282 0.000 1.351 84 N CA -0.856 52.102 53.050 -0.153 0.000 0.875 84 N CB 0.576 39.023 38.487 -0.067 0.000 1.140 84 N HN 0.406 nan 8.380 nan 0.000 0.489 85 P HA 0.060 nan 4.420 nan 0.000 0.262 85 P C 0.748 177.613 177.300 -0.724 0.000 1.304 85 P CA 0.108 62.757 63.100 -0.752 0.000 0.859 85 P CB 0.375 31.325 31.700 -1.250 0.000 1.310 86 E N 1.410 121.364 120.200 -0.409 0.000 2.065 86 E HA -0.253 4.096 4.350 -0.002 0.000 0.201 86 E C 1.943 178.494 176.600 -0.081 0.000 1.016 86 E CA 1.372 57.701 56.400 -0.118 0.000 0.818 86 E CB -0.132 29.584 29.700 0.026 0.000 0.749 86 E HN 0.248 nan 8.360 nan 0.000 0.453 87 E N -0.110 120.033 120.200 -0.096 0.000 2.072 87 E HA -0.197 4.152 4.350 -0.002 0.000 0.191 87 E C 2.298 178.708 176.600 -0.316 0.000 0.985 87 E CA 0.876 57.252 56.400 -0.040 0.000 0.801 87 E CB -0.101 29.675 29.700 0.127 0.000 0.750 87 E HN 0.238 nan 8.360 nan 0.000 0.452 88 L N 0.521 121.363 121.223 -0.635 0.000 2.013 88 L HA -0.234 4.105 4.340 -0.002 0.000 0.212 88 L C 2.124 178.756 176.870 -0.398 0.000 1.073 88 L CA 1.808 56.018 54.840 -1.050 0.000 0.753 88 L CB -0.792 40.830 42.059 -0.728 0.000 0.890 88 L HN 0.197 nan 8.230 nan 0.000 0.432 89 Y N 0.105 120.243 120.300 -0.270 0.000 2.181 89 Y HA -0.178 4.371 4.550 -0.001 0.000 0.288 89 Y C 2.954 178.805 175.900 -0.082 0.000 1.146 89 Y CA 1.513 59.538 58.100 -0.125 0.000 1.164 89 Y CB -0.851 37.601 38.460 -0.013 0.000 0.982 89 Y HN 0.283 nan 8.280 nan 0.000 0.515 90 R N -0.608 119.952 120.500 0.100 0.000 2.081 90 R HA -0.213 4.126 4.340 -0.002 0.000 0.235 90 R C 2.278 178.601 176.300 0.038 0.000 1.131 90 R CA 1.556 57.693 56.100 0.061 0.000 0.960 90 R CB -0.666 29.676 30.300 0.070 0.000 0.856 90 R HN 0.293 nan 8.270 nan 0.000 0.436 91 F N 0.721 120.589 119.950 -0.137 0.000 2.102 91 F HA -0.167 4.359 4.527 -0.001 0.000 0.298 91 F C 2.062 177.808 175.800 -0.089 0.000 1.105 91 F CA 1.681 59.618 58.000 -0.105 0.000 1.239 91 F CB -0.088 38.793 39.000 -0.199 0.000 0.991 91 F HN -0.031 nan 8.300 nan 0.000 0.474 92 M N -0.031 119.599 119.600 0.050 0.000 2.213 92 M HA -0.227 4.252 4.480 -0.002 0.000 0.263 92 M C 1.579 177.817 176.300 -0.104 0.000 1.062 92 M CA 1.575 56.855 55.300 -0.034 0.000 1.105 92 M CB -0.639 31.918 32.600 -0.072 0.000 1.385 92 M HN 0.063 nan 8.290 nan 0.000 0.417 93 D N 0.421 120.770 120.400 -0.086 0.000 2.182 93 D HA -0.103 4.536 4.640 -0.002 0.000 0.201 93 D C 1.918 178.147 176.300 -0.118 0.000 0.986 93 D CA 1.383 55.329 54.000 -0.091 0.000 0.847 93 D CB -0.421 40.343 40.800 -0.059 0.000 0.942 93 D HN 0.464 nan 8.370 nan 0.000 0.467 94 G N -0.518 108.174 108.800 -0.179 0.000 2.848 94 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.208 94 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.208 94 G C 0.307 175.091 174.900 -0.193 0.000 1.152 94 G CA -0.017 44.960 45.100 -0.205 0.000 0.789 94 G HN 0.147 nan 8.290 nan 0.000 0.531 95 D N -0.512 119.793 120.400 -0.158 0.000 2.629 95 D HA 0.175 4.815 4.640 -0.002 0.000 0.250 95 D C 0.463 176.734 176.300 -0.049 0.000 1.126 95 D CA -0.500 53.459 54.000 -0.069 0.000 0.852 95 D CB 1.606 42.408 40.800 0.002 0.000 1.335 95 D HN -0.158 nan 8.370 nan 0.000 0.518 96 E N 2.313 122.491 120.200 -0.036 0.000 2.085 96 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 96 E C 1.463 178.004 176.600 -0.097 0.000 0.994 96 E CA 1.084 57.446 56.400 -0.064 0.000 0.801 96 E CB 0.257 29.923 29.700 -0.057 0.000 0.743 96 E HN 0.453 nan 8.360 nan 0.000 0.453 97 K N 0.592 120.924 120.400 -0.113 0.000 2.097 97 K HA -0.012 4.307 4.320 -0.002 0.000 0.205 97 K C 2.401 178.891 176.600 -0.184 0.000 1.050 97 K CA 0.459 56.602 56.287 -0.240 0.000 0.938 97 K CB -0.505 31.646 32.500 -0.582 0.000 0.718 97 K HN 0.194 nan 8.250 nan 0.000 0.442 98 L N 0.438 121.618 121.223 -0.072 0.000 2.093 98 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 98 L C 2.788 179.578 176.870 -0.133 0.000 1.085 98 L CA 1.020 55.805 54.840 -0.093 0.000 0.755 98 L CB -0.379 41.662 42.059 -0.031 0.000 0.904 98 L HN 0.192 nan 8.230 nan 0.000 0.435 99 R N 0.392 120.822 120.500 -0.116 0.000 2.091 99 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 99 R C 2.326 178.545 176.300 -0.135 0.000 1.136 99 R CA 1.590 57.618 56.100 -0.120 0.000 0.959 99 R CB -0.143 30.093 30.300 -0.107 0.000 0.856 99 R HN 0.292 nan 8.270 nan 0.000 0.437 100 M N 0.361 119.870 119.600 -0.151 0.000 2.117 100 M HA -0.191 4.288 4.480 -0.002 0.000 0.262 100 M C 2.354 178.534 176.300 -0.200 0.000 1.065 100 M CA 1.539 56.734 55.300 -0.176 0.000 1.114 100 M CB -0.252 32.236 32.600 -0.188 0.000 1.361 100 M HN 0.237 nan 8.290 nan 0.000 0.408 101 L N 0.174 121.275 121.223 -0.203 0.000 2.012 101 L HA -0.272 4.067 4.340 -0.002 0.000 0.210 101 L C 2.656 179.550 176.870 0.040 0.000 1.073 101 L CA 1.570 56.340 54.840 -0.118 0.000 0.748 101 L CB -0.596 41.389 42.059 -0.123 0.000 0.891 101 L HN 0.336 nan 8.230 nan 0.000 0.431 102 K N -0.015 120.348 120.400 -0.062 0.000 2.063 102 K HA -0.221 4.098 4.320 -0.002 0.000 0.208 102 K C 1.839 178.493 176.600 0.090 0.000 1.048 102 K CA 1.819 58.102 56.287 -0.006 0.000 0.928 102 K CB -0.023 32.405 32.500 -0.120 0.000 0.713 102 K HN 0.313 nan 8.250 nan 0.000 0.442 103 N N 0.762 119.443 118.700 -0.032 0.000 2.244 103 N HA -0.154 4.585 4.740 -0.002 0.000 0.183 103 N C 1.819 177.285 175.510 -0.074 0.000 1.016 103 N CA 0.909 53.929 53.050 -0.051 0.000 0.866 103 N CB -0.247 38.162 38.487 -0.130 0.000 0.980 103 N HN 0.305 nan 8.380 nan 0.000 0.430 104 R N -0.054 120.317 120.500 -0.214 0.000 2.081 104 R HA -0.032 4.307 4.340 -0.002 0.000 0.235 104 R C 0.179 176.151 176.300 -0.547 0.000 1.131 104 R CA 1.186 56.990 56.100 -0.493 0.000 0.960 104 R CB -0.058 29.759 30.300 -0.804 0.000 0.856 104 R HN 0.054 nan 8.270 nan 0.000 0.436 105 F N -0.178 119.874 119.950 0.171 0.000 2.923 105 F HA 0.199 4.725 4.527 -0.001 0.000 0.314 105 F C -0.538 175.424 175.800 0.269 0.000 1.196 105 F CA -1.140 56.975 58.000 0.191 0.000 1.320 105 F CB -0.273 38.784 39.000 0.096 0.000 0.953 105 F HN -0.055 nan 8.300 nan 0.000 0.505 106 Y N 1.119 121.535 120.300 0.193 0.000 2.620 106 Y HA 0.385 4.934 4.550 -0.002 0.000 0.330 106 Y C 1.269 177.304 175.900 0.225 0.000 1.186 106 Y CA 0.893 59.068 58.100 0.126 0.000 1.467 106 Y CB 0.607 39.047 38.460 -0.032 0.000 1.262 106 Y HN 0.502 nan 8.280 nan 0.000 0.550 107 G N 4.527 112.983 108.800 -0.573 0.000 2.195 107 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.224 107 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.224 107 G C 0.758 175.704 174.900 0.076 0.000 0.990 107 G CA 0.223 45.194 45.100 -0.215 0.000 0.639 107 G HN 0.723 nan 8.290 nan 0.000 0.514 108 F N 2.007 121.990 119.950 0.054 0.000 2.269 108 F HA 0.312 4.838 4.527 -0.002 0.000 0.301 108 F C 2.078 177.850 175.800 -0.046 0.000 1.082 108 F CA 2.936 60.917 58.000 -0.032 0.000 1.360 108 F CB -0.054 38.818 39.000 -0.214 0.000 1.041 108 F HN 1.269 nan 8.300 nan 0.000 0.512 109 G N 0.799 109.688 108.800 0.149 0.000 2.562 109 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.250 109 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.250 109 G C -0.161 174.666 174.900 -0.122 0.000 1.269 109 G CA -0.113 44.874 45.100 -0.188 0.000 0.919 109 G HN 0.489 nan 8.290 nan 0.000 0.574 110 R N 0.403 120.726 120.500 -0.294 0.000 2.615 110 R HA 0.568 4.907 4.340 -0.002 0.000 0.270 110 R C 0.847 176.933 176.300 -0.357 0.000 1.081 110 R CA 0.006 55.965 56.100 -0.234 0.000 1.154 110 R CB 0.558 30.705 30.300 -0.254 0.000 1.063 110 R HN 1.142 nan 8.270 nan 0.000 0.519 111 A N 1.133 123.713 122.820 -0.400 0.000 2.477 111 A HA 0.354 4.674 4.320 -0.002 0.000 0.246 111 A C 0.696 177.783 177.584 -0.828 0.000 1.078 111 A CA 0.280 51.765 52.037 -0.920 0.000 0.770 111 A CB 0.361 18.501 19.000 -1.434 0.000 1.011 111 A HN 0.825 nan 8.150 nan 0.000 0.494 112 G N 0.579 108.847 108.800 -0.887 0.000 2.975 112 G HA2 0.539 4.498 3.960 -0.002 0.000 0.159 112 G HA3 0.539 4.498 3.960 -0.002 0.000 0.159 112 G C -0.095 174.562 174.900 -0.404 0.000 1.525 112 G CA -0.590 44.175 45.100 -0.558 0.000 1.075 112 G HN 0.708 nan 8.290 nan 0.000 0.574 113 L N -0.973 120.122 121.223 -0.214 0.000 2.303 113 L HA 0.443 4.782 4.340 -0.002 0.000 0.256 113 L C 0.546 177.458 176.870 0.070 0.000 1.034 113 L CA -0.686 54.191 54.840 0.061 0.000 0.832 113 L CB 2.439 44.575 42.059 0.128 0.000 1.403 113 L HN 0.374 nan 8.230 nan 0.000 0.419 114 M N 0.702 120.432 119.600 0.217 0.000 2.419 114 M HA 0.172 4.651 4.480 -0.002 0.000 0.252 114 M C -0.389 176.104 176.300 0.322 0.000 1.143 114 M CA 0.082 55.521 55.300 0.232 0.000 0.985 114 M CB 0.312 33.005 32.600 0.156 0.000 1.489 114 M HN 0.659 nan 8.290 nan 0.000 0.484 115 S N -1.190 114.753 115.700 0.404 0.000 2.565 115 S HA 0.507 4.976 4.470 -0.002 0.000 0.269 115 S C -0.097 174.673 174.600 0.283 0.000 1.153 115 S CA -0.967 57.407 58.200 0.290 0.000 0.835 115 S CB 1.367 64.578 63.200 0.017 0.000 1.122 115 S HN 0.213 nan 8.310 nan 0.000 0.462 116 M N 1.722 121.352 119.600 0.050 0.000 2.383 116 M HA 0.236 4.715 4.480 -0.002 0.000 0.247 116 M C 0.271 176.574 176.300 0.005 0.000 1.117 116 M CA 0.051 55.319 55.300 -0.054 0.000 0.995 116 M CB -0.131 32.347 32.600 -0.203 0.000 1.480 116 M HN 0.913 nan 8.290 nan 0.000 0.485 117 S N -1.754 113.958 115.700 0.021 0.000 2.565 117 S HA 0.398 4.867 4.470 -0.002 0.000 0.269 117 S C 0.436 175.046 174.600 0.016 0.000 1.153 117 S CA -0.961 57.261 58.200 0.038 0.000 0.835 117 S CB 1.837 65.093 63.200 0.094 0.000 1.122 117 S HN -0.105 nan 8.310 nan 0.000 0.462 118 V N 1.183 121.112 119.914 0.025 0.000 2.332 118 V HA -0.092 4.027 4.120 -0.002 0.000 0.248 118 V C 2.026 178.125 176.094 0.009 0.000 1.055 118 V CA 2.531 64.831 62.300 -0.001 0.000 1.038 118 V CB -1.169 30.645 31.823 -0.016 0.000 0.651 118 V HN 0.840 nan 8.190 nan 0.000 0.450 119 F N 1.363 121.276 119.950 -0.062 0.000 2.069 119 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 119 F C 2.528 178.270 175.800 -0.096 0.000 1.113 119 F CA 2.295 60.266 58.000 -0.047 0.000 1.214 119 F CB -0.515 38.493 39.000 0.015 0.000 0.978 119 F HN 0.275 nan 8.300 nan 0.000 0.474 120 E N -0.213 119.778 120.200 -0.348 0.000 2.070 120 E HA -0.206 4.143 4.350 -0.002 0.000 0.197 120 E C 2.460 178.654 176.600 -0.676 0.000 1.004 120 E CA 1.468 57.352 56.400 -0.860 0.000 0.805 120 E CB -0.865 28.422 29.700 -0.688 0.000 0.744 120 E HN 0.525 nan 8.360 nan 0.000 0.451 121 G N 1.229 109.820 108.800 -0.349 0.000 2.421 121 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.216 121 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.216 121 G C 1.630 176.374 174.900 -0.261 0.000 1.171 121 G CA 1.045 46.007 45.100 -0.229 0.000 0.775 121 G HN 0.280 nan 8.290 nan 0.000 0.543 122 I N 1.400 121.807 120.570 -0.273 0.000 2.179 122 I HA -0.172 3.997 4.170 -0.002 0.000 0.242 122 I C 3.328 179.255 176.117 -0.316 0.000 1.088 122 I CA 1.016 62.154 61.300 -0.269 0.000 1.357 122 I CB -0.307 37.556 38.000 -0.228 0.000 1.051 122 I HN 0.245 nan 8.210 nan 0.000 0.409 123 A N 0.931 123.482 122.820 -0.447 0.000 1.883 123 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 123 A C 2.327 179.778 177.584 -0.222 0.000 1.186 123 A CA 1.791 53.610 52.037 -0.363 0.000 0.624 123 A CB -0.503 18.226 19.000 -0.452 0.000 0.822 123 A HN 0.334 nan 8.150 nan 0.000 0.444 124 K N -0.465 119.766 120.400 -0.283 0.000 2.097 124 K HA -0.015 4.304 4.320 -0.002 0.000 0.205 124 K C 2.267 178.787 176.600 -0.134 0.000 1.050 124 K CA 0.984 57.168 56.287 -0.171 0.000 0.938 124 K CB -0.288 32.097 32.500 -0.192 0.000 0.718 124 K HN 0.452 nan 8.250 nan 0.000 0.442 125 A N 1.395 124.100 122.820 -0.192 0.000 1.930 125 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 125 A C 2.080 179.534 177.584 -0.218 0.000 1.175 125 A CA 1.174 53.066 52.037 -0.241 0.000 0.627 125 A CB -0.497 18.317 19.000 -0.310 0.000 0.815 125 A HN 0.153 nan 8.150 nan 0.000 0.443 126 I N -0.268 120.197 120.570 -0.176 0.000 2.179 126 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 126 I C 2.286 178.374 176.117 -0.048 0.000 1.088 126 I CA 1.358 62.590 61.300 -0.114 0.000 1.357 126 I CB -0.355 37.575 38.000 -0.116 0.000 1.051 126 I HN 0.293 nan 8.210 nan 0.000 0.409 127 I N 0.256 120.799 120.570 -0.045 0.000 2.194 127 I HA -0.370 3.799 4.170 -0.002 0.000 0.246 127 I C 2.577 178.703 176.117 0.015 0.000 1.093 127 I CA 1.560 62.854 61.300 -0.011 0.000 1.355 127 I CB -0.442 37.553 38.000 -0.008 0.000 1.046 127 I HN 0.374 nan 8.210 nan 0.000 0.413 128 Q N 0.923 120.739 119.800 0.027 0.000 2.437 128 Q HA -0.128 4.211 4.340 -0.002 0.000 0.210 128 Q C 0.411 176.548 176.000 0.229 0.000 0.972 128 Q CA 0.374 56.246 55.803 0.116 0.000 0.903 128 Q CB 0.135 28.966 28.738 0.155 0.000 0.967 128 Q HN 0.533 nan 8.270 nan 0.000 0.486 129 Q N 0.977 120.895 119.800 0.196 0.000 2.274 129 Q HA -0.069 4.270 4.340 -0.002 0.000 0.280 129 Q C -0.185 175.923 176.000 0.180 0.000 1.047 129 Q CA 0.106 56.099 55.803 0.317 0.000 0.907 129 Q CB 0.650 29.518 28.738 0.217 0.000 1.171 129 Q HN 0.201 nan 8.270 nan 0.000 0.381 130 Q N -0.789 119.093 119.800 0.136 0.000 2.452 130 Q HA -0.224 4.115 4.340 -0.002 0.000 0.248 130 Q C -0.233 175.779 176.000 0.021 0.000 0.874 130 Q CA 1.488 57.308 55.803 0.029 0.000 1.208 130 Q CB -2.539 26.215 28.738 0.026 0.000 1.569 130 Q HN 0.798 nan 8.270 nan 0.000 0.579 131 I N -3.719 116.879 120.570 0.047 0.000 3.239 131 I HA 0.766 4.935 4.170 -0.002 0.000 0.314 131 I C 0.502 176.640 176.117 0.035 0.000 1.126 131 I CA -0.917 60.399 61.300 0.026 0.000 0.973 131 I CB 2.073 40.085 38.000 0.020 0.000 1.252 131 I HN 0.021 nan 8.210 nan 0.000 0.463 132 S N 1.244 116.953 115.700 0.015 0.000 2.593 132 S HA 0.211 4.680 4.470 -0.002 0.000 0.269 132 S C 0.622 175.256 174.600 0.057 0.000 1.334 132 S CA -0.303 57.914 58.200 0.028 0.000 1.015 132 S CB 0.836 64.037 63.200 0.001 0.000 0.912 132 S HN 0.707 nan 8.310 nan 0.000 0.541 133 F N 1.987 121.886 119.950 -0.086 0.000 2.171 133 F HA -0.030 4.496 4.527 -0.002 0.000 0.300 133 F C 2.043 177.781 175.800 -0.102 0.000 1.090 133 F CA 1.405 59.335 58.000 -0.117 0.000 1.293 133 F CB -0.663 38.211 39.000 -0.210 0.000 1.013 133 F HN 0.438 nan 8.300 nan 0.000 0.486 134 V N -0.517 119.331 119.914 -0.110 0.000 2.295 134 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 134 V C 2.414 178.401 176.094 -0.179 0.000 1.049 134 V CA 1.723 63.915 62.300 -0.179 0.000 1.024 134 V CB -0.740 31.039 31.823 -0.074 0.000 0.648 134 V HN 0.240 nan 8.190 nan 0.000 0.447 135 V N 0.281 120.127 119.914 -0.113 0.000 2.407 135 V HA -0.268 3.852 4.120 -0.002 0.000 0.248 135 V C 2.674 178.699 176.094 -0.116 0.000 1.055 135 V CA 2.006 64.252 62.300 -0.090 0.000 1.049 135 V CB -1.108 30.685 31.823 -0.049 0.000 0.662 135 V HN 0.570 nan 8.190 nan 0.000 0.455 136 A N -0.642 122.088 122.820 -0.151 0.000 1.902 136 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 136 A C 2.224 179.675 177.584 -0.223 0.000 1.181 136 A CA 1.549 53.493 52.037 -0.156 0.000 0.623 136 A CB -0.380 18.540 19.000 -0.134 0.000 0.818 136 A HN 0.514 nan 8.150 nan 0.000 0.443 137 E N 0.257 120.227 120.200 -0.383 0.000 2.106 137 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 137 E C 1.955 178.451 176.600 -0.175 0.000 0.984 137 E CA 1.216 57.408 56.400 -0.345 0.000 0.806 137 E CB -0.270 29.136 29.700 -0.490 0.000 0.750 137 E HN 0.654 nan 8.360 nan 0.000 0.458 138 K N 0.481 120.790 120.400 -0.152 0.000 2.057 138 K HA -0.068 4.251 4.320 -0.002 0.000 0.207 138 K C 2.382 178.939 176.600 -0.072 0.000 1.049 138 K CA 0.748 56.976 56.287 -0.098 0.000 0.931 138 K CB -0.163 32.287 32.500 -0.084 0.000 0.714 138 K HN 0.066 nan 8.250 nan 0.000 0.440 139 L N 0.553 121.737 121.223 -0.064 0.000 2.046 139 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 139 L C 2.592 179.456 176.870 -0.010 0.000 1.077 139 L CA 1.155 55.976 54.840 -0.032 0.000 0.747 139 L CB -0.586 41.459 42.059 -0.023 0.000 0.896 139 L HN 0.210 nan 8.230 nan 0.000 0.432 140 A N 0.051 122.869 122.820 -0.004 0.000 1.908 140 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 140 A C 2.528 180.130 177.584 0.030 0.000 1.181 140 A CA 1.882 53.963 52.037 0.074 0.000 0.627 140 A CB -0.772 18.294 19.000 0.110 0.000 0.818 140 A HN 0.414 nan 8.150 nan 0.000 0.445 141 A N -0.431 122.375 122.820 -0.023 0.000 1.933 141 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 141 A C 2.117 179.653 177.584 -0.080 0.000 1.175 141 A CA 1.709 53.707 52.037 -0.066 0.000 0.628 141 A CB -0.354 18.590 19.000 -0.094 0.000 0.814 141 A HN 0.419 nan 8.150 nan 0.000 0.444 142 K N -0.255 120.108 120.400 -0.061 0.000 2.009 142 K HA -0.106 4.213 4.320 -0.002 0.000 0.210 142 K C 1.870 178.436 176.600 -0.057 0.000 1.049 142 K CA 1.588 57.838 56.287 -0.061 0.000 0.929 142 K CB -0.574 31.904 32.500 -0.037 0.000 0.714 142 K HN 0.586 nan 8.250 nan 0.000 0.440 143 I N 0.820 121.380 120.570 -0.016 0.000 2.226 143 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 143 I C 2.375 178.466 176.117 -0.044 0.000 1.100 143 I CA 0.763 62.080 61.300 0.027 0.000 1.374 143 I CB -0.233 37.767 38.000 -0.000 0.000 1.057 143 I HN -0.136 nan 8.210 nan 0.000 0.413 144 V N 0.886 120.745 119.914 -0.093 0.000 2.295 144 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 144 V C 2.603 178.669 176.094 -0.047 0.000 1.049 144 V CA 2.246 64.499 62.300 -0.077 0.000 1.024 144 V CB -1.406 30.403 31.823 -0.024 0.000 0.648 144 V HN 0.569 nan 8.190 nan 0.000 0.447 145 G N -0.370 108.377 108.800 -0.088 0.000 2.442 145 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.219 145 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.219 145 G C 1.723 176.538 174.900 -0.141 0.000 1.141 145 G CA 1.207 46.251 45.100 -0.093 0.000 0.763 145 G HN 0.435 nan 8.290 nan 0.000 0.554 146 R N -0.835 119.502 120.500 -0.271 0.000 2.112 146 R HA 0.245 4.584 4.340 -0.002 0.000 0.216 146 R C 1.216 177.100 176.300 -0.694 0.000 1.080 146 R CA 0.816 56.561 56.100 -0.592 0.000 0.996 146 R CB -0.196 29.545 30.300 -0.932 0.000 0.902 146 R HN 0.347 nan 8.270 nan 0.000 0.449 147 F N -1.357 118.563 119.950 -0.050 0.000 2.798 147 F HA 0.493 5.019 4.527 -0.001 0.000 0.328 147 F C 0.993 176.755 175.800 -0.062 0.000 1.098 147 F CA -0.211 57.755 58.000 -0.056 0.000 1.172 147 F CB 0.285 39.239 39.000 -0.076 0.000 1.072 147 F HN 0.014 nan 8.300 nan 0.000 0.555 148 G N -0.032 108.808 108.800 0.067 0.000 2.504 148 G HA2 0.218 4.177 3.960 -0.002 0.000 0.288 148 G HA3 0.218 4.177 3.960 -0.002 0.000 0.288 148 G C -0.442 174.504 174.900 0.078 0.000 1.182 148 G CA -0.442 44.688 45.100 0.050 0.000 0.894 148 G HN -0.091 nan 8.290 nan 0.000 0.521 149 D N -0.229 120.219 120.400 0.080 0.000 2.399 149 D HA 0.142 4.781 4.640 -0.002 0.000 0.241 149 D C -0.045 176.289 176.300 0.057 0.000 1.133 149 D CA 0.899 54.937 54.000 0.063 0.000 0.890 149 D CB 1.559 42.392 40.800 0.055 0.000 1.201 149 D HN 0.403 nan 8.370 nan 0.000 0.432 150 E N 0.926 121.132 120.200 0.009 0.000 2.246 150 E HA 0.400 4.749 4.350 -0.002 0.000 0.266 150 E C -1.639 174.929 176.600 -0.053 0.000 0.880 150 E CA -0.699 55.652 56.400 -0.082 0.000 0.762 150 E CB 1.763 31.404 29.700 -0.099 0.000 1.180 150 E HN 0.049 nan 8.360 nan 0.000 0.416 151 V N 3.875 123.766 119.914 -0.038 0.000 2.540 151 V HA 0.305 4.424 4.120 -0.002 0.000 0.302 151 V C -0.421 175.748 176.094 0.125 0.000 1.035 151 V CA -0.719 61.597 62.300 0.028 0.000 0.873 151 V CB 1.768 33.580 31.823 -0.018 0.000 0.992 151 V HN 0.693 nan 8.190 nan 0.000 0.428 152 E N 3.506 123.777 120.200 0.119 0.000 2.134 152 E HA 0.434 4.783 4.350 -0.002 0.000 0.278 152 E C -1.785 174.977 176.600 0.270 0.000 0.959 152 E CA -0.582 55.924 56.400 0.177 0.000 0.783 152 E CB 1.240 30.991 29.700 0.084 0.000 1.095 152 E HN 0.633 nan 8.360 nan 0.000 0.399 153 W N 5.788 127.170 121.300 0.137 0.000 3.211 153 W HA 0.306 4.965 4.660 -0.001 0.000 0.335 153 W C -0.896 175.719 176.519 0.159 0.000 1.113 153 W CA -0.579 56.808 57.345 0.070 0.000 1.235 153 W CB 0.845 30.239 29.460 -0.109 0.000 1.365 153 W HN 0.590 nan 8.180 nan 0.000 0.476 154 N N 3.829 122.230 118.700 -0.500 0.000 2.740 154 N HA -0.161 4.578 4.740 -0.002 0.000 0.248 154 N C 0.881 176.273 175.510 -0.197 0.000 1.062 154 N CA 2.414 55.156 53.050 -0.515 0.000 0.704 154 N CB -1.279 36.660 38.487 -0.913 0.000 0.968 154 N HN 1.481 nan 8.380 nan 0.000 0.547 155 G N -1.649 107.100 108.800 -0.085 0.000 2.203 155 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.263 155 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.263 155 G C -0.014 174.879 174.900 -0.012 0.000 1.012 155 G CA 0.780 45.857 45.100 -0.038 0.000 0.749 155 G HN 0.483 nan 8.290 nan 0.000 0.512 156 L N -0.673 120.580 121.223 0.049 0.000 2.354 156 L HA 0.550 4.889 4.340 -0.002 0.000 0.269 156 L C 0.277 177.179 176.870 0.053 0.000 1.005 156 L CA -1.071 53.770 54.840 0.002 0.000 0.819 156 L CB 1.788 43.794 42.059 -0.088 0.000 1.311 156 L HN -0.028 nan 8.230 nan 0.000 0.423 157 K N 2.753 123.077 120.400 -0.127 0.000 2.211 157 K HA 0.509 4.828 4.320 -0.002 0.000 0.275 157 K C -1.400 174.920 176.600 -0.466 0.000 1.024 157 K CA -0.282 55.873 56.287 -0.220 0.000 0.887 157 K CB 1.362 33.667 32.500 -0.326 0.000 1.084 157 K HN 0.242 nan 8.250 nan 0.000 0.463 158 F N 2.301 122.028 119.950 -0.372 0.000 2.458 158 F HA 0.354 4.880 4.527 -0.002 0.000 0.336 158 F C -0.322 175.254 175.800 -0.374 0.000 1.114 158 F CA -0.967 56.883 58.000 -0.250 0.000 0.987 158 F CB 1.054 40.000 39.000 -0.091 0.000 1.130 158 F HN 0.383 nan 8.300 nan 0.000 0.458 159 Y N 0.873 121.226 120.300 0.088 0.000 2.409 159 Y HA 0.705 5.254 4.550 -0.002 0.000 0.339 159 Y C 0.515 176.450 175.900 0.059 0.000 1.033 159 Y CA -1.180 56.951 58.100 0.052 0.000 1.094 159 Y CB 2.008 40.468 38.460 0.001 0.000 1.210 159 Y HN 0.662 nan 8.280 nan 0.000 0.456 160 G N 1.335 110.259 108.800 0.208 0.000 2.498 160 G HA2 0.469 4.428 3.960 -0.002 0.000 0.312 160 G HA3 0.469 4.428 3.960 -0.002 0.000 0.312 160 G C -1.849 173.175 174.900 0.206 0.000 1.230 160 G CA -0.723 44.486 45.100 0.182 0.000 0.968 160 G HN 0.478 nan 8.290 nan 0.000 0.481 161 F N 1.688 121.700 119.950 0.104 0.000 2.518 161 F HA 0.393 4.919 4.527 -0.002 0.000 0.359 161 F C -1.539 174.347 175.800 0.143 0.000 1.118 161 F CA -1.549 56.517 58.000 0.109 0.000 1.287 161 F CB 0.898 39.951 39.000 0.088 0.000 1.132 161 F HN 0.147 nan 8.300 nan 0.000 0.587 162 P HA 0.031 nan 4.420 nan 0.000 0.265 162 P C -0.620 176.797 177.300 0.195 0.000 1.187 162 P CA -0.054 63.005 63.100 -0.068 0.000 0.766 162 P CB 0.181 31.782 31.700 -0.164 0.000 0.820 163 T N -0.409 114.227 114.554 0.137 0.000 2.813 163 T HA 0.047 4.396 4.350 -0.002 0.000 0.297 163 T C 1.274 175.951 174.700 -0.039 0.000 1.036 163 T CA -0.289 61.866 62.100 0.092 0.000 1.044 163 T CB 0.347 69.226 68.868 0.019 0.000 0.993 163 T HN 0.386 nan 8.240 nan 0.000 0.535 164 Q N 0.400 119.994 119.800 -0.344 0.000 2.112 164 Q HA -0.195 4.144 4.340 -0.002 0.000 0.206 164 Q C 2.279 178.120 176.000 -0.265 0.000 0.987 164 Q CA 2.041 57.476 55.803 -0.614 0.000 0.858 164 Q CB -0.245 28.075 28.738 -0.695 0.000 0.905 164 Q HN 0.785 nan 8.270 nan 0.000 0.420 165 E N 0.754 120.857 120.200 -0.162 0.000 2.085 165 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 165 E C 1.867 178.422 176.600 -0.076 0.000 0.994 165 E CA 1.335 57.677 56.400 -0.097 0.000 0.801 165 E CB -0.304 29.360 29.700 -0.062 0.000 0.743 165 E HN 0.407 nan 8.360 nan 0.000 0.453 166 A N 0.854 123.644 122.820 -0.051 0.000 1.902 166 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 166 A C 2.093 179.598 177.584 -0.131 0.000 1.181 166 A CA 1.177 53.194 52.037 -0.033 0.000 0.623 166 A CB -0.468 18.551 19.000 0.033 0.000 0.818 166 A HN 0.146 nan 8.150 nan 0.000 0.443 167 I N -0.154 120.350 120.570 -0.111 0.000 2.315 167 I HA -0.177 3.992 4.170 -0.002 0.000 0.248 167 I C 2.387 178.403 176.117 -0.168 0.000 1.117 167 I CA 1.096 62.308 61.300 -0.146 0.000 1.404 167 I CB -1.219 36.827 38.000 0.076 0.000 1.071 167 I HN 0.301 nan 8.210 nan 0.000 0.419 168 L N 0.253 121.400 121.223 -0.126 0.000 2.093 168 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 168 L C 2.546 179.348 176.870 -0.112 0.000 1.085 168 L CA 1.017 55.795 54.840 -0.103 0.000 0.755 168 L CB -0.530 41.479 42.059 -0.084 0.000 0.904 168 L HN 0.146 nan 8.230 nan 0.000 0.435 169 K N 0.770 121.097 120.400 -0.123 0.000 2.025 169 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 169 K C 2.070 178.569 176.600 -0.169 0.000 1.049 169 K CA 1.555 57.782 56.287 -0.101 0.000 0.933 169 K CB -0.452 32.017 32.500 -0.051 0.000 0.714 169 K HN 0.166 nan 8.250 nan 0.000 0.438 170 A N 0.199 122.787 122.820 -0.387 0.000 1.892 170 A HA 0.080 4.399 4.320 -0.002 0.000 0.218 170 A C 1.371 178.748 177.584 -0.346 0.000 1.188 170 A CA 1.920 53.526 52.037 -0.719 0.000 0.631 170 A CB -1.516 16.523 19.000 -1.601 0.000 0.822 170 A HN 0.663 nan 8.150 nan 0.000 0.447 171 G N -2.799 105.851 108.800 -0.250 0.000 2.804 171 G HA2 -0.133 3.827 3.960 -0.002 0.000 0.230 171 G HA3 -0.133 3.827 3.960 -0.002 0.000 0.230 171 G C 0.669 175.503 174.900 -0.109 0.000 1.386 171 G CA 0.096 45.117 45.100 -0.132 0.000 0.875 171 G HN 0.958 nan 8.290 nan 0.000 0.557 172 V N 0.414 120.294 119.914 -0.056 0.000 2.287 172 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 172 V C 2.790 178.871 176.094 -0.022 0.000 1.053 172 V CA 2.916 65.197 62.300 -0.032 0.000 1.027 172 V CB -0.561 31.254 31.823 -0.014 0.000 0.646 172 V HN 0.719 nan 8.190 nan 0.000 0.447 173 E N 0.522 120.713 120.200 -0.015 0.000 2.106 173 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 173 E C 2.350 178.970 176.600 0.033 0.000 0.984 173 E CA 1.409 57.815 56.400 0.009 0.000 0.806 173 E CB -0.753 28.956 29.700 0.015 0.000 0.750 173 E HN 0.622 nan 8.360 nan 0.000 0.458 174 G N 1.253 110.063 108.800 0.017 0.000 2.418 174 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 174 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 174 G C 1.754 176.746 174.900 0.154 0.000 1.158 174 G CA 0.429 45.605 45.100 0.126 0.000 0.771 174 G HN 0.164 nan 8.290 nan 0.000 0.545 175 L N -0.329 120.899 121.223 0.008 0.000 2.056 175 L HA -0.028 4.311 4.340 -0.002 0.000 0.207 175 L C 3.190 180.091 176.870 0.053 0.000 1.078 175 L CA 0.911 55.773 54.840 0.037 0.000 0.749 175 L CB -0.346 41.700 42.059 -0.021 0.000 0.901 175 L HN 0.161 nan 8.230 nan 0.000 0.433 176 R N 0.153 120.674 120.500 0.035 0.000 2.081 176 R HA -0.175 4.164 4.340 -0.002 0.000 0.235 176 R C 2.110 178.435 176.300 0.042 0.000 1.131 176 R CA 1.436 57.555 56.100 0.031 0.000 0.960 176 R CB -0.286 30.026 30.300 0.021 0.000 0.856 176 R HN 0.457 nan 8.270 nan 0.000 0.436 177 E N -0.152 120.084 120.200 0.060 0.000 2.204 177 E HA -0.181 4.169 4.350 -0.002 0.000 0.195 177 E C 1.779 178.410 176.600 0.051 0.000 0.990 177 E CA 0.927 57.361 56.400 0.057 0.000 0.821 177 E CB -0.057 29.685 29.700 0.071 0.000 0.750 177 E HN 0.352 nan 8.360 nan 0.000 0.477 178 C N -0.479 118.868 119.300 0.078 0.000 2.500 178 C HA 0.149 4.608 4.460 -0.002 0.000 0.273 178 C C 1.788 176.795 174.990 0.028 0.000 1.428 178 C CA 0.702 59.754 59.018 0.056 0.000 1.766 178 C CB -0.589 27.216 27.740 0.107 0.000 1.817 178 C HN 0.738 nan 8.230 nan 0.000 0.543 179 G N -0.641 108.176 108.800 0.027 0.000 2.273 179 G HA2 -0.103 3.857 3.960 -0.002 0.000 0.162 179 G HA3 -0.103 3.857 3.960 -0.002 0.000 0.162 179 G C -0.009 174.898 174.900 0.013 0.000 1.006 179 G CA -0.569 44.538 45.100 0.013 0.000 0.704 179 G HN 0.387 nan 8.290 nan 0.000 0.487 180 L N 2.707 123.942 121.223 0.020 0.000 2.397 180 L HA 0.495 4.834 4.340 -0.002 0.000 0.271 180 L C 1.590 178.468 176.870 0.013 0.000 1.148 180 L CA -0.022 54.827 54.840 0.015 0.000 0.825 180 L CB 1.149 43.218 42.059 0.016 0.000 1.117 180 L HN 0.447 nan 8.230 nan 0.000 0.456 181 S N 2.312 118.019 115.700 0.012 0.000 2.566 181 S HA -0.011 4.458 4.470 -0.002 0.000 0.280 181 S C 1.131 175.737 174.600 0.011 0.000 1.343 181 S CA -0.291 57.916 58.200 0.011 0.000 1.036 181 S CB 0.830 64.037 63.200 0.012 0.000 0.866 181 S HN 0.766 nan 8.310 nan 0.000 0.526 182 R N 1.422 121.929 120.500 0.010 0.000 2.103 182 R HA -0.179 4.160 4.340 -0.002 0.000 0.242 182 R C 2.557 178.863 176.300 0.010 0.000 1.142 182 R CA 1.762 57.867 56.100 0.009 0.000 0.960 182 R CB -0.329 29.976 30.300 0.009 0.000 0.858 182 R HN 0.848 nan 8.270 nan 0.000 0.439 183 R N 0.676 121.183 120.500 0.012 0.000 2.083 183 R HA -0.153 4.186 4.340 -0.002 0.000 0.237 183 R C 2.008 178.315 176.300 0.011 0.000 1.137 183 R CA 2.021 58.130 56.100 0.014 0.000 0.951 183 R CB -0.058 30.253 30.300 0.017 0.000 0.851 183 R HN 0.228 nan 8.270 nan 0.000 0.434 184 K N -0.227 120.179 120.400 0.009 0.000 2.057 184 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 184 K C 2.138 178.737 176.600 -0.001 0.000 1.050 184 K CA 1.231 57.520 56.287 0.002 0.000 0.935 184 K CB -0.148 32.355 32.500 0.005 0.000 0.715 184 K HN 0.206 nan 8.250 nan 0.000 0.439 185 A N 1.901 124.723 122.820 0.003 0.000 1.865 185 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 185 A C 1.948 179.532 177.584 0.000 0.000 1.191 185 A CA 1.758 53.795 52.037 -0.000 0.000 0.623 185 A CB -0.512 18.487 19.000 -0.001 0.000 0.826 185 A HN 0.316 nan 8.150 nan 0.000 0.444 186 E N -0.979 119.224 120.200 0.005 0.000 2.110 186 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 186 E C 1.946 178.557 176.600 0.017 0.000 0.988 186 E CA 1.186 57.593 56.400 0.011 0.000 0.804 186 E CB -0.227 29.483 29.700 0.016 0.000 0.745 186 E HN 0.503 nan 8.360 nan 0.000 0.458 187 L N 0.976 122.205 121.223 0.010 0.000 2.072 187 L HA -0.098 4.241 4.340 -0.002 0.000 0.205 187 L C 2.012 178.866 176.870 -0.027 0.000 1.079 187 L CA 1.424 56.263 54.840 -0.002 0.000 0.752 187 L CB -0.231 41.819 42.059 -0.014 0.000 0.906 187 L HN 0.079 nan 8.230 nan 0.000 0.436 188 I N -1.539 119.022 120.570 -0.015 0.000 2.226 188 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 188 I C 2.353 178.521 176.117 0.085 0.000 1.100 188 I CA 1.128 62.440 61.300 0.019 0.000 1.374 188 I CB -0.421 37.589 38.000 0.015 0.000 1.057 188 I HN 0.068 nan 8.210 nan 0.000 0.413 189 V N 0.632 120.573 119.914 0.044 0.000 2.287 189 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 189 V C 2.503 178.621 176.094 0.040 0.000 1.053 189 V CA 1.812 64.132 62.300 0.034 0.000 1.027 189 V CB -0.633 31.191 31.823 0.002 0.000 0.646 189 V HN 0.414 nan 8.190 nan 0.000 0.447 190 E N -0.310 119.915 120.200 0.043 0.000 2.153 190 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 190 E C 2.197 178.833 176.600 0.060 0.000 0.988 190 E CA 0.984 57.430 56.400 0.077 0.000 0.811 190 E CB -0.213 29.564 29.700 0.128 0.000 0.746 190 E HN 0.452 nan 8.360 nan 0.000 0.466 191 I N 0.839 121.389 120.570 -0.033 0.000 2.286 191 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 191 I C 2.329 178.492 176.117 0.077 0.000 1.104 191 I CA 0.838 62.087 61.300 -0.085 0.000 1.397 191 I CB -1.281 36.637 38.000 -0.136 0.000 1.072 191 I HN -0.064 nan 8.210 nan 0.000 0.417 192 A N 0.915 123.808 122.820 0.121 0.000 2.024 192 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 192 A C 2.235 179.734 177.584 -0.143 0.000 1.164 192 A CA 1.499 53.449 52.037 -0.146 0.000 0.643 192 A CB -0.545 18.400 19.000 -0.091 0.000 0.806 192 A HN 0.394 nan 8.150 nan 0.000 0.451 193 K N 0.174 120.556 120.400 -0.031 0.000 2.365 193 K HA -0.017 4.302 4.320 -0.002 0.000 0.199 193 K C -0.057 176.557 176.600 0.025 0.000 1.045 193 K CA 0.383 56.668 56.287 -0.004 0.000 0.962 193 K CB 0.066 32.587 32.500 0.036 0.000 0.759 193 K HN 0.458 nan 8.250 nan 0.000 0.469 194 E N 1.958 122.191 120.200 0.055 0.000 2.360 194 E HA 0.037 4.386 4.350 -0.002 0.000 0.269 194 E C -0.026 176.601 176.600 0.044 0.000 1.022 194 E CA 0.265 56.734 56.400 0.116 0.000 0.887 194 E CB 0.812 30.644 29.700 0.220 0.000 0.990 194 E HN 0.094 nan 8.360 nan 0.000 0.426 195 E N 1.736 121.970 120.200 0.057 0.000 2.283 195 E HA 0.142 4.491 4.350 -0.002 0.000 0.267 195 E C 0.111 176.722 176.600 0.019 0.000 1.045 195 E CA -0.553 55.860 56.400 0.022 0.000 0.884 195 E CB 0.665 30.382 29.700 0.028 0.000 1.106 195 E HN 0.368 nan 8.360 nan 0.000 0.408 196 N N 0.855 119.555 118.700 -0.000 0.000 2.747 196 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 196 N C 0.915 176.402 175.510 -0.039 0.000 1.107 196 N CA 0.399 53.449 53.050 -0.001 0.000 0.707 196 N CB -1.574 36.932 38.487 0.032 0.000 1.054 196 N HN 0.468 nan 8.380 nan 0.000 0.555 197 L N 0.201 121.399 121.223 -0.041 0.000 2.083 197 L HA -0.161 4.179 4.340 -0.002 0.000 0.209 197 L C 2.367 179.183 176.870 -0.089 0.000 1.083 197 L CA 1.493 56.291 54.840 -0.070 0.000 0.752 197 L CB -0.212 41.859 42.059 0.021 0.000 0.899 197 L HN 0.147 nan 8.230 nan 0.000 0.433 198 E N 0.793 120.969 120.200 -0.040 0.000 2.219 198 E HA -0.244 4.105 4.350 -0.002 0.000 0.198 198 E C 1.841 178.408 176.600 -0.056 0.000 0.998 198 E CA 1.242 57.621 56.400 -0.035 0.000 0.818 198 E CB -0.013 29.679 29.700 -0.012 0.000 0.741 198 E HN 0.464 nan 8.360 nan 0.000 0.477 199 E N -0.207 119.959 120.200 -0.056 0.000 2.338 199 E HA -0.130 4.219 4.350 -0.002 0.000 0.197 199 E C 1.942 178.478 176.600 -0.105 0.000 1.007 199 E CA 0.381 56.777 56.400 -0.006 0.000 0.849 199 E CB -0.111 29.652 29.700 0.105 0.000 0.774 199 E HN 0.341 nan 8.360 nan 0.000 0.506 200 L N 1.041 122.030 121.223 -0.390 0.000 2.127 200 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 200 L C 2.152 178.884 176.870 -0.230 0.000 1.089 200 L CA 1.289 55.725 54.840 -0.673 0.000 0.757 200 L CB -0.373 41.326 42.059 -0.600 0.000 0.899 200 L HN 0.106 nan 8.230 nan 0.000 0.434 201 K N 0.084 120.424 120.400 -0.100 0.000 2.281 201 K HA -0.186 4.133 4.320 -0.002 0.000 0.203 201 K C 1.298 177.925 176.600 0.046 0.000 1.046 201 K CA 1.192 57.469 56.287 -0.016 0.000 0.938 201 K CB -0.042 32.450 32.500 -0.012 0.000 0.737 201 K HN 0.424 nan 8.250 nan 0.000 0.458 202 E N -1.012 119.249 120.200 0.102 0.000 2.501 202 E HA 0.014 4.363 4.350 -0.002 0.000 0.201 202 E C -0.485 176.279 176.600 0.273 0.000 1.016 202 E CA -0.474 56.017 56.400 0.151 0.000 0.920 202 E CB 0.318 30.082 29.700 0.108 0.000 1.023 202 E HN 0.142 nan 8.360 nan 0.000 0.474 203 W N 1.394 122.684 121.300 -0.017 0.000 2.086 203 W HA 0.369 5.029 4.660 -0.001 0.000 0.355 203 W C 1.252 177.775 176.519 0.006 0.000 1.313 203 W CA -0.685 56.653 57.345 -0.011 0.000 1.358 203 W CB -0.029 29.422 29.460 -0.016 0.000 1.166 203 W HN -0.092 nan 8.180 nan 0.000 0.630 204 G N 0.601 109.540 108.800 0.232 0.000 2.544 204 G HA2 0.046 4.005 3.960 -0.002 0.000 0.242 204 G HA3 0.046 4.005 3.960 -0.002 0.000 0.242 204 G C 0.549 175.570 174.900 0.201 0.000 1.247 204 G CA -0.338 44.851 45.100 0.149 0.000 0.840 204 G HN 0.626 nan 8.290 nan 0.000 0.578 205 E N 0.526 120.811 120.200 0.142 0.000 2.049 205 E HA -0.177 4.172 4.350 -0.002 0.000 0.198 205 E C 2.300 179.018 176.600 0.196 0.000 1.007 205 E CA 1.895 58.385 56.400 0.150 0.000 0.809 205 E CB 0.071 29.827 29.700 0.093 0.000 0.749 205 E HN 0.764 nan 8.360 nan 0.000 0.450 206 E N 0.395 120.687 120.200 0.154 0.000 2.106 206 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 206 E C 2.004 178.762 176.600 0.263 0.000 0.984 206 E CA 0.915 57.419 56.400 0.173 0.000 0.806 206 E CB 0.002 29.756 29.700 0.090 0.000 0.750 206 E HN 0.280 nan 8.360 nan 0.000 0.458 207 E N 0.743 121.093 120.200 0.250 0.000 2.085 207 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 207 E C 2.109 179.056 176.600 0.579 0.000 0.994 207 E CA 1.084 57.688 56.400 0.339 0.000 0.801 207 E CB -0.158 29.677 29.700 0.226 0.000 0.743 207 E HN 0.255 nan 8.360 nan 0.000 0.453 208 A N 0.622 123.759 122.820 0.529 0.000 1.930 208 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 208 A C 2.021 179.795 177.584 0.315 0.000 1.175 208 A CA 1.255 53.511 52.037 0.365 0.000 0.627 208 A CB -0.713 18.405 19.000 0.197 0.000 0.815 208 A HN 0.407 nan 8.150 nan 0.000 0.443 209 Y N 0.651 121.069 120.300 0.196 0.000 2.145 209 Y HA -0.184 4.364 4.550 -0.002 0.000 0.286 209 Y C 2.371 178.369 175.900 0.162 0.000 1.145 209 Y CA 2.115 60.302 58.100 0.145 0.000 1.148 209 Y CB -0.007 38.521 38.460 0.113 0.000 0.981 209 Y HN 0.289 nan 8.280 nan 0.000 0.507 210 E N -0.465 119.945 120.200 0.350 0.000 2.077 210 E HA -0.261 4.088 4.350 -0.002 0.000 0.193 210 E C 1.996 178.703 176.600 0.178 0.000 0.989 210 E CA 1.522 58.066 56.400 0.240 0.000 0.800 210 E CB -0.960 28.900 29.700 0.266 0.000 0.746 210 E HN 0.679 nan 8.360 nan 0.000 0.452 211 Y N 1.470 121.873 120.300 0.172 0.000 2.097 211 Y HA -0.216 4.333 4.550 -0.002 0.000 0.282 211 Y C 2.278 178.263 175.900 0.142 0.000 1.152 211 Y CA 1.619 59.816 58.100 0.161 0.000 1.136 211 Y CB -0.502 38.072 38.460 0.191 0.000 0.975 211 Y HN -0.064 nan 8.280 nan 0.000 0.498 212 L N -0.372 120.876 121.223 0.042 0.000 2.012 212 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 212 L C 2.513 179.345 176.870 -0.063 0.000 1.073 212 L CA 2.185 56.990 54.840 -0.058 0.000 0.748 212 L CB -1.097 40.905 42.059 -0.096 0.000 0.891 212 L HN 0.423 nan 8.230 nan 0.000 0.431 213 T N -4.076 110.353 114.554 -0.208 0.000 3.085 213 T HA -0.073 4.276 4.350 -0.002 0.000 0.263 213 T C 1.899 176.533 174.700 -0.110 0.000 1.127 213 T CA 0.726 62.703 62.100 -0.204 0.000 1.103 213 T CB -0.292 68.357 68.868 -0.365 0.000 0.921 213 T HN 0.413 nan 8.240 nan 0.000 0.510 214 S N 0.478 116.092 115.700 -0.143 0.000 2.474 214 S HA 0.102 4.572 4.470 -0.002 0.000 0.235 214 S C 0.284 174.662 174.600 -0.370 0.000 0.997 214 S CA -0.332 57.721 58.200 -0.245 0.000 0.949 214 S CB -0.995 62.017 63.200 -0.314 0.000 0.766 214 S HN 0.470 nan 8.310 nan 0.000 0.517 215 F N 2.729 122.561 119.950 -0.198 0.000 2.427 215 F HA 0.374 4.901 4.527 -0.001 0.000 0.352 215 F C 0.893 176.632 175.800 -0.101 0.000 1.100 215 F CA -0.761 57.147 58.000 -0.153 0.000 1.191 215 F CB 0.629 39.518 39.000 -0.185 0.000 1.128 215 F HN -0.121 nan 8.300 nan 0.000 0.533 216 K N 2.117 122.560 120.400 0.071 0.000 2.412 216 K HA 0.336 4.655 4.320 -0.002 0.000 0.284 216 K C 0.897 177.535 176.600 0.063 0.000 1.046 216 K CA 0.764 57.078 56.287 0.046 0.000 0.999 216 K CB 0.233 32.749 32.500 0.026 0.000 0.941 216 K HN 0.983 nan 8.250 nan 0.000 0.474 217 G N 2.961 111.788 108.800 0.045 0.000 2.231 217 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.206 217 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.206 217 G C 0.056 174.971 174.900 0.026 0.000 0.996 217 G CA -0.666 44.456 45.100 0.038 0.000 0.645 217 G HN 0.544 nan 8.290 nan 0.000 0.498 218 I N 2.045 122.627 120.570 0.020 0.000 2.330 218 I HA 0.595 4.764 4.170 -0.002 0.000 0.289 218 I C 0.988 177.090 176.117 -0.026 0.000 1.001 218 I CA -0.190 61.096 61.300 -0.024 0.000 1.193 218 I CB 1.350 39.317 38.000 -0.054 0.000 1.345 218 I HN 0.180 nan 8.210 nan 0.000 0.461 219 G N 4.552 113.353 108.800 0.002 0.000 3.107 219 G HA2 0.322 4.281 3.960 -0.002 0.000 0.232 219 G HA3 0.322 4.281 3.960 -0.002 0.000 0.232 219 G C 0.606 175.533 174.900 0.044 0.000 1.339 219 G CA -0.518 44.603 45.100 0.036 0.000 1.033 219 G HN 0.612 nan 8.290 nan 0.000 0.567 220 R N -1.496 119.099 120.500 0.158 0.000 2.083 220 R HA -0.140 4.200 4.340 -0.002 0.000 0.237 220 R C 2.167 178.629 176.300 0.269 0.000 1.137 220 R CA 2.188 58.456 56.100 0.279 0.000 0.951 220 R CB -0.418 30.071 30.300 0.315 0.000 0.851 220 R HN 0.596 nan 8.270 nan 0.000 0.434 221 W N 1.200 122.546 121.300 0.077 0.000 2.355 221 W HA -0.122 4.537 4.660 -0.001 0.000 0.309 221 W C 1.854 178.394 176.519 0.034 0.000 1.206 221 W CA 2.068 59.444 57.345 0.052 0.000 1.284 221 W CB -0.788 28.689 29.460 0.028 0.000 1.145 221 W HN -0.027 nan 8.180 nan 0.000 0.502 222 T N 0.881 115.248 114.554 -0.312 0.000 2.746 222 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 222 T C 1.985 176.482 174.700 -0.338 0.000 1.039 222 T CA 2.154 63.904 62.100 -0.584 0.000 1.142 222 T CB -0.913 67.742 68.868 -0.355 0.000 0.866 222 T HN 0.258 nan 8.240 nan 0.000 0.444 223 A N 1.584 124.296 122.820 -0.180 0.000 1.898 223 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 223 A C 2.202 179.786 177.584 -0.000 0.000 1.181 223 A CA 1.486 53.444 52.037 -0.131 0.000 0.620 223 A CB -0.473 18.338 19.000 -0.315 0.000 0.819 223 A HN 0.549 nan 8.150 nan 0.000 0.442 224 E N -0.804 119.444 120.200 0.079 0.000 2.106 224 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 224 E C 1.917 178.522 176.600 0.009 0.000 0.984 224 E CA 0.923 57.394 56.400 0.117 0.000 0.806 224 E CB -0.216 29.584 29.700 0.166 0.000 0.750 224 E HN 0.455 nan 8.360 nan 0.000 0.458 225 L N 0.786 121.932 121.223 -0.129 0.000 1.989 225 L HA -0.187 4.152 4.340 -0.002 0.000 0.211 225 L C 2.294 179.100 176.870 -0.107 0.000 1.071 225 L CA 1.448 56.185 54.840 -0.171 0.000 0.749 225 L CB -0.522 41.258 42.059 -0.465 0.000 0.890 225 L HN -0.045 nan 8.230 nan 0.000 0.431 226 V N -0.452 119.373 119.914 -0.148 0.000 2.282 226 V HA -0.348 3.771 4.120 -0.002 0.000 0.249 226 V C 2.591 178.673 176.094 -0.021 0.000 1.057 226 V CA 2.127 64.369 62.300 -0.096 0.000 1.032 226 V CB -0.558 31.190 31.823 -0.125 0.000 0.645 226 V HN 0.433 nan 8.190 nan 0.000 0.447 227 L N 0.496 121.727 121.223 0.014 0.000 2.042 227 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 227 L C 2.668 179.579 176.870 0.068 0.000 1.076 227 L CA 2.147 57.021 54.840 0.056 0.000 0.749 227 L CB -0.511 41.612 42.059 0.107 0.000 0.893 227 L HN 0.596 nan 8.230 nan 0.000 0.432 228 S N -0.223 115.525 115.700 0.081 0.000 2.388 228 S HA -0.083 4.386 4.470 -0.002 0.000 0.223 228 S C 1.832 176.544 174.600 0.186 0.000 1.034 228 S CA 0.790 59.066 58.200 0.127 0.000 0.963 228 S CB -0.478 62.803 63.200 0.136 0.000 0.827 228 S HN 0.561 nan 8.310 nan 0.000 0.481 229 I N -1.607 119.063 120.570 0.166 0.000 3.427 229 I HA 0.514 4.683 4.170 -0.002 0.000 0.288 229 I C 1.999 178.206 176.117 0.150 0.000 1.249 229 I CA 0.569 62.005 61.300 0.227 0.000 1.421 229 I CB -0.026 38.058 38.000 0.139 0.000 1.086 229 I HN 0.328 nan 8.210 nan 0.000 0.448 230 A N 1.320 124.182 122.820 0.070 0.000 2.026 230 A HA 0.413 4.732 4.320 -0.002 0.000 0.201 230 A C 2.015 179.618 177.584 0.030 0.000 1.318 230 A CA 0.085 52.146 52.037 0.038 0.000 0.857 230 A CB -0.180 18.806 19.000 -0.023 0.000 0.939 230 A HN 0.391 nan 8.150 nan 0.000 0.476 231 L N -0.996 120.242 121.223 0.025 0.000 2.554 231 L HA 0.263 4.602 4.340 -0.002 0.000 0.225 231 L C 1.577 178.460 176.870 0.021 0.000 1.104 231 L CA 0.599 55.447 54.840 0.014 0.000 0.866 231 L CB -0.014 42.049 42.059 0.007 0.000 1.047 231 L HN 0.532 nan 8.230 nan 0.000 0.468 232 G N 0.898 109.718 108.800 0.033 0.000 2.160 232 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.251 232 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.251 232 G C 0.180 175.087 174.900 0.012 0.000 1.008 232 G CA 0.140 45.247 45.100 0.011 0.000 0.724 232 G HN 0.181 nan 8.290 nan 0.000 0.514 233 K N -0.009 120.413 120.400 0.037 0.000 2.118 233 K HA 0.294 4.613 4.320 -0.002 0.000 0.267 233 K C 0.243 176.876 176.600 0.056 0.000 0.991 233 K CA -1.089 55.223 56.287 0.041 0.000 0.916 233 K CB 0.928 33.464 32.500 0.059 0.000 1.041 233 K HN 0.124 nan 8.250 nan 0.000 0.455 234 N N 1.759 120.482 118.700 0.039 0.000 3.178 234 N HA 0.046 4.785 4.740 -0.002 0.000 0.300 234 N C -1.377 174.192 175.510 0.100 0.000 1.242 234 N CA -0.026 53.058 53.050 0.057 0.000 1.192 234 N CB -0.192 38.292 38.487 -0.006 0.000 1.463 234 N HN 0.163 nan 8.380 nan 0.000 0.539 235 V N 2.964 122.958 119.914 0.134 0.000 2.378 235 V HA 0.352 4.471 4.120 -0.002 0.000 0.288 235 V C -0.488 175.738 176.094 0.220 0.000 1.016 235 V CA -0.948 61.443 62.300 0.152 0.000 0.840 235 V CB 0.717 32.614 31.823 0.125 0.000 0.994 235 V HN 0.244 nan 8.190 nan 0.000 0.431 236 F N 8.721 128.724 119.950 0.088 0.000 2.391 236 F HA 0.571 5.097 4.527 -0.002 0.000 0.359 236 F C -1.875 174.006 175.800 0.135 0.000 1.122 236 F CA -2.549 55.521 58.000 0.118 0.000 1.120 236 F CB 1.750 40.828 39.000 0.130 0.000 1.142 236 F HN 0.329 nan 8.300 nan 0.000 0.483 237 P HA 0.165 nan 4.420 nan 0.000 0.238 237 P C -0.133 177.118 177.300 -0.081 0.000 1.794 237 P CA 0.103 63.167 63.100 -0.060 0.000 1.088 237 P CB 0.683 32.396 31.700 0.023 0.000 1.923 238 A N 2.613 125.464 122.820 0.051 0.000 2.119 238 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 238 A C 1.710 179.358 177.584 0.106 0.000 1.153 238 A CA 1.036 53.154 52.037 0.135 0.000 0.692 238 A CB -0.561 18.600 19.000 0.269 0.000 0.799 238 A HN 0.267 nan 8.150 nan 0.000 0.458 239 D N 0.597 121.071 120.400 0.124 0.000 2.310 239 D HA -0.084 4.555 4.640 -0.002 0.000 0.212 239 D C 0.309 176.552 176.300 -0.095 0.000 0.965 239 D CA 0.425 54.452 54.000 0.045 0.000 0.879 239 D CB -0.214 40.642 40.800 0.093 0.000 0.921 239 D HN 0.487 nan 8.370 nan 0.000 0.510 240 D N 1.488 121.905 120.400 0.028 0.000 2.434 240 D HA -0.089 4.550 4.640 -0.002 0.000 0.252 240 D C 1.374 177.630 176.300 -0.072 0.000 1.185 240 D CA -0.292 53.685 54.000 -0.037 0.000 0.886 240 D CB 1.062 42.047 40.800 0.308 0.000 1.148 240 D HN -0.095 nan 8.370 nan 0.000 0.483 241 L N 4.578 125.692 121.223 -0.183 0.000 2.191 241 L HA -0.077 4.262 4.340 -0.002 0.000 0.212 241 L C 2.282 179.144 176.870 -0.012 0.000 1.103 241 L CA 1.608 56.386 54.840 -0.105 0.000 0.769 241 L CB -1.130 40.835 42.059 -0.156 0.000 0.908 241 L HN 0.633 nan 8.230 nan 0.000 0.438 242 G N -1.156 107.657 108.800 0.022 0.000 2.402 242 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.216 242 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.216 242 G C 1.710 176.700 174.900 0.149 0.000 1.162 242 G CA 0.797 45.945 45.100 0.080 0.000 0.777 242 G HN 0.253 nan 8.290 nan 0.000 0.539 243 V N 0.738 120.749 119.914 0.162 0.000 2.343 243 V HA -0.192 3.927 4.120 -0.002 0.000 0.247 243 V C 2.953 179.170 176.094 0.204 0.000 1.051 243 V CA 2.092 64.487 62.300 0.157 0.000 1.036 243 V CB -0.476 31.366 31.823 0.032 0.000 0.654 243 V HN 0.312 nan 8.190 nan 0.000 0.451 244 R N -0.417 120.168 120.500 0.141 0.000 2.081 244 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 244 R C 2.559 178.948 176.300 0.148 0.000 1.131 244 R CA 1.443 57.622 56.100 0.132 0.000 0.960 244 R CB -0.348 29.984 30.300 0.054 0.000 0.856 244 R HN 0.475 nan 8.270 nan 0.000 0.436 245 R N 0.209 120.784 120.500 0.124 0.000 2.073 245 R HA -0.086 4.253 4.340 -0.002 0.000 0.234 245 R C 2.358 178.787 176.300 0.215 0.000 1.134 245 R CA 1.470 57.648 56.100 0.129 0.000 0.952 245 R CB -0.372 29.976 30.300 0.080 0.000 0.850 245 R HN 0.212 nan 8.270 nan 0.000 0.433 246 A N 0.628 123.607 122.820 0.266 0.000 1.873 246 A HA -0.096 4.223 4.320 -0.002 0.000 0.215 246 A C 2.347 180.205 177.584 0.457 0.000 1.186 246 A CA 1.297 53.581 52.037 0.412 0.000 0.616 246 A CB -0.482 18.771 19.000 0.422 0.000 0.823 246 A HN 0.118 nan 8.150 nan 0.000 0.442 247 V N 0.006 120.184 119.914 0.440 0.000 2.515 247 V HA -0.191 3.928 4.120 -0.002 0.000 0.250 247 V C 2.733 179.179 176.094 0.586 0.000 1.058 247 V CA 2.186 64.817 62.300 0.552 0.000 1.064 247 V CB -0.692 31.454 31.823 0.538 0.000 0.675 247 V HN 0.547 nan 8.190 nan 0.000 0.461 248 S N -0.489 115.474 115.700 0.438 0.000 2.368 248 S HA -0.198 4.271 4.470 -0.002 0.000 0.224 248 S C 2.118 176.955 174.600 0.394 0.000 1.029 248 S CA 1.556 60.008 58.200 0.420 0.000 0.988 248 S CB -0.339 62.984 63.200 0.204 0.000 0.838 248 S HN 0.535 nan 8.310 nan 0.000 0.462 249 R N 0.811 121.512 120.500 0.335 0.000 2.096 249 R HA 0.015 4.354 4.340 -0.002 0.000 0.235 249 R C 2.142 178.625 176.300 0.305 0.000 1.127 249 R CA 0.974 57.264 56.100 0.316 0.000 0.968 249 R CB -0.285 30.220 30.300 0.342 0.000 0.861 249 R HN 0.353 nan 8.270 nan 0.000 0.440 250 L N -0.936 120.451 121.223 0.273 0.000 2.005 250 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 250 L C 1.462 178.160 176.870 -0.287 0.000 1.072 250 L CA 1.428 56.219 54.840 -0.081 0.000 0.744 250 L CB -0.198 41.686 42.059 -0.291 0.000 0.895 250 L HN 0.273 nan 8.230 nan 0.000 0.433 251 Y N -3.092 117.246 120.300 0.064 0.000 2.445 251 Y HA 0.159 4.708 4.550 -0.002 0.000 0.247 251 Y C 0.679 176.222 175.900 -0.596 0.000 1.129 251 Y CA -0.175 57.748 58.100 -0.296 0.000 1.251 251 Y CB 0.555 38.732 38.460 -0.473 0.000 1.176 251 Y HN -0.015 nan 8.280 nan 0.000 0.522 252 F N -0.931 119.134 119.950 0.192 0.000 2.837 252 F HA 0.253 4.779 4.527 -0.002 0.000 0.328 252 F C 0.575 176.435 175.800 0.100 0.000 1.173 252 F CA -0.819 57.262 58.000 0.134 0.000 1.160 252 F CB 0.054 39.130 39.000 0.127 0.000 1.115 252 F HN -0.157 nan 8.300 nan 0.000 0.512 253 N N 1.534 120.351 118.700 0.195 0.000 2.714 253 N HA -0.215 4.524 4.740 -0.002 0.000 0.250 253 N C 1.132 176.729 175.510 0.145 0.000 1.117 253 N CA 1.349 54.484 53.050 0.141 0.000 0.719 253 N CB -0.999 37.551 38.487 0.104 0.000 1.081 253 N HN 0.808 nan 8.380 nan 0.000 0.557 254 G N -1.600 107.310 108.800 0.182 0.000 2.176 254 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.253 254 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.253 254 G C -0.291 174.679 174.900 0.117 0.000 0.979 254 G CA 0.316 45.499 45.100 0.139 0.000 0.641 254 G HN 0.595 nan 8.290 nan 0.000 0.530 255 E N 0.248 120.532 120.200 0.140 0.000 2.166 255 E HA 0.392 4.741 4.350 -0.002 0.000 0.279 255 E C 0.371 177.004 176.600 0.054 0.000 1.095 255 E CA -0.718 55.736 56.400 0.091 0.000 0.888 255 E CB 1.238 30.998 29.700 0.100 0.000 1.041 255 E HN 0.364 nan 8.360 nan 0.000 0.414 256 I N 4.072 124.654 120.570 0.020 0.000 2.741 256 I HA -0.159 4.010 4.170 -0.002 0.000 0.288 256 I C -0.035 176.032 176.117 -0.083 0.000 1.192 256 I CA 0.659 61.953 61.300 -0.010 0.000 1.426 256 I CB 0.147 38.143 38.000 -0.007 0.000 1.367 256 I HN 0.375 nan 8.210 nan 0.000 0.563 257 Q N 5.312 125.030 119.800 -0.138 0.000 2.248 257 Q HA 0.413 4.752 4.340 -0.002 0.000 0.263 257 Q C -0.098 175.823 176.000 -0.132 0.000 1.007 257 Q CA -0.653 55.004 55.803 -0.243 0.000 0.877 257 Q CB 1.582 30.000 28.738 -0.534 0.000 1.315 257 Q HN 0.774 nan 8.270 nan 0.000 0.454 258 S N -0.482 115.143 115.700 -0.125 0.000 2.584 258 S HA 0.274 4.743 4.470 -0.002 0.000 0.270 258 S C 1.185 175.764 174.600 -0.035 0.000 1.346 258 S CA 0.007 58.167 58.200 -0.067 0.000 1.018 258 S CB 0.918 64.083 63.200 -0.059 0.000 0.899 258 S HN 0.691 nan 8.310 nan 0.000 0.542 259 A N 1.200 124.017 122.820 -0.005 0.000 1.927 259 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 259 A C 2.158 179.765 177.584 0.039 0.000 1.185 259 A CA 2.062 54.120 52.037 0.035 0.000 0.639 259 A CB -1.319 17.706 19.000 0.041 0.000 0.820 259 A HN 1.037 nan 8.150 nan 0.000 0.451 260 E N -0.533 119.675 120.200 0.012 0.000 2.077 260 E HA -0.282 4.067 4.350 -0.002 0.000 0.193 260 E C 2.042 178.637 176.600 -0.009 0.000 0.989 260 E CA 1.682 58.086 56.400 0.007 0.000 0.800 260 E CB -0.094 29.604 29.700 -0.004 0.000 0.746 260 E HN 0.453 nan 8.360 nan 0.000 0.452 261 K N 0.388 120.766 120.400 -0.038 0.000 2.057 261 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 261 K C 1.932 178.512 176.600 -0.033 0.000 1.050 261 K CA 1.395 57.645 56.287 -0.063 0.000 0.935 261 K CB -0.526 31.873 32.500 -0.169 0.000 0.715 261 K HN 0.074 nan 8.250 nan 0.000 0.439 262 V N 0.950 120.863 119.914 -0.001 0.000 2.407 262 V HA -0.182 3.937 4.120 -0.002 0.000 0.248 262 V C 2.553 178.677 176.094 0.051 0.000 1.055 262 V CA 2.056 64.404 62.300 0.079 0.000 1.049 262 V CB -0.485 31.443 31.823 0.174 0.000 0.662 262 V HN 0.340 nan 8.190 nan 0.000 0.455 263 R N -0.415 120.127 120.500 0.071 0.000 2.096 263 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 263 R C 2.436 178.692 176.300 -0.075 0.000 1.127 263 R CA 1.688 57.820 56.100 0.053 0.000 0.968 263 R CB -0.176 30.171 30.300 0.078 0.000 0.861 263 R HN 0.660 nan 8.270 nan 0.000 0.440 264 E N 0.431 120.586 120.200 -0.075 0.000 2.051 264 E HA -0.200 4.150 4.350 -0.002 0.000 0.192 264 E C 1.881 178.356 176.600 -0.209 0.000 0.991 264 E CA 1.040 57.375 56.400 -0.107 0.000 0.799 264 E CB 0.090 29.754 29.700 -0.060 0.000 0.748 264 E HN 0.186 nan 8.360 nan 0.000 0.449 265 I N 1.408 121.824 120.570 -0.257 0.000 2.151 265 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 265 I C 2.605 178.219 176.117 -0.838 0.000 1.080 265 I CA 1.521 62.529 61.300 -0.487 0.000 1.339 265 I CB -1.501 36.227 38.000 -0.452 0.000 1.039 265 I HN 0.180 nan 8.210 nan 0.000 0.409 266 A N 0.456 122.725 122.820 -0.917 0.000 1.930 266 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 266 A C 2.464 179.713 177.584 -0.558 0.000 1.175 266 A CA 1.195 52.504 52.037 -1.212 0.000 0.627 266 A CB -0.550 17.706 19.000 -1.240 0.000 0.815 266 A HN 0.321 nan 8.150 nan 0.000 0.443 267 R N -0.566 119.732 120.500 -0.336 0.000 2.091 267 R HA -0.122 4.217 4.340 -0.002 0.000 0.238 267 R C 1.991 178.204 176.300 -0.144 0.000 1.136 267 R CA 1.496 57.490 56.100 -0.175 0.000 0.959 267 R CB -0.207 30.024 30.300 -0.116 0.000 0.856 267 R HN 0.483 nan 8.270 nan 0.000 0.437 268 E N -0.099 119.982 120.200 -0.198 0.000 2.112 268 E HA -0.088 4.261 4.350 -0.002 0.000 0.190 268 E C 1.794 178.336 176.600 -0.096 0.000 0.979 268 E CA 1.115 57.432 56.400 -0.138 0.000 0.814 268 E CB 0.133 29.738 29.700 -0.160 0.000 0.762 268 E HN 0.309 nan 8.360 nan 0.000 0.460 269 R N -1.314 119.078 120.500 -0.179 0.000 2.316 269 R HA 0.170 4.509 4.340 -0.002 0.000 0.201 269 R C 1.477 178.049 176.300 0.453 0.000 0.888 269 R CA 0.009 56.109 56.100 0.001 0.000 1.041 269 R CB 0.422 30.620 30.300 -0.169 0.000 1.115 269 R HN 0.052 nan 8.270 nan 0.000 0.559 270 F N 0.250 120.261 119.950 0.102 0.000 2.622 270 F HA 0.365 4.891 4.527 -0.002 0.000 0.288 270 F C 1.854 177.681 175.800 0.044 0.000 1.120 270 F CA 0.178 58.265 58.000 0.145 0.000 1.423 270 F CB -0.932 37.999 39.000 -0.114 0.000 1.127 270 F HN 0.115 nan 8.300 nan 0.000 0.588 271 G N 2.466 111.376 108.800 0.183 0.000 2.684 271 G HA2 -0.428 3.531 3.960 -0.002 0.000 0.332 271 G HA3 -0.428 3.531 3.960 -0.002 0.000 0.332 271 G C 1.509 176.311 174.900 -0.164 0.000 1.306 271 G CA 1.236 46.337 45.100 0.002 0.000 1.002 271 G HN 0.480 nan 8.290 nan 0.000 0.545 272 R N -0.040 120.232 120.500 -0.381 0.000 2.280 272 R HA 0.186 4.525 4.340 -0.002 0.000 0.207 272 R C 1.748 177.624 176.300 -0.706 0.000 1.043 272 R CA 1.878 57.654 56.100 -0.540 0.000 1.006 272 R CB -0.233 29.670 30.300 -0.661 0.000 0.885 272 R HN 0.399 nan 8.270 nan 0.000 0.467 273 F N 0.773 120.479 119.950 -0.406 0.000 2.641 273 F HA 0.425 4.952 4.527 -0.001 0.000 0.302 273 F C 2.078 177.778 175.800 -0.166 0.000 1.098 273 F CA -0.300 57.494 58.000 -0.343 0.000 1.318 273 F CB 0.531 39.195 39.000 -0.560 0.000 1.035 273 F HN 0.088 nan 8.300 nan 0.000 0.551 274 A N 0.338 123.187 122.820 0.049 0.000 1.940 274 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 274 A C 2.470 180.206 177.584 0.254 0.000 1.176 274 A CA 1.526 53.661 52.037 0.164 0.000 0.631 274 A CB -0.533 18.571 19.000 0.174 0.000 0.814 274 A HN 0.335 nan 8.150 nan 0.000 0.446 275 R N -0.387 120.220 120.500 0.178 0.000 2.092 275 R HA -0.121 4.218 4.340 -0.002 0.000 0.231 275 R C 1.364 177.745 176.300 0.135 0.000 1.119 275 R CA 1.545 57.751 56.100 0.178 0.000 0.970 275 R CB -0.266 30.088 30.300 0.090 0.000 0.864 275 R HN 0.586 nan 8.270 nan 0.000 0.440 276 D N 0.403 120.852 120.400 0.082 0.000 2.097 276 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 276 D C 1.955 178.390 176.300 0.225 0.000 0.984 276 D CA 1.273 55.325 54.000 0.086 0.000 0.826 276 D CB -0.108 40.747 40.800 0.092 0.000 0.973 276 D HN 0.286 nan 8.370 nan 0.000 0.460 277 I N 1.037 121.665 120.570 0.097 0.000 2.361 277 I HA -0.243 3.926 4.170 -0.002 0.000 0.251 277 I C 2.453 178.618 176.117 0.080 0.000 1.133 277 I CA 0.286 61.569 61.300 -0.029 0.000 1.413 277 I CB -0.126 37.605 38.000 -0.448 0.000 1.073 277 I HN -0.018 nan 8.210 nan 0.000 0.424 278 L N 0.480 121.803 121.223 0.167 0.000 2.043 278 L HA -0.251 4.088 4.340 -0.002 0.000 0.212 278 L C 2.177 178.861 176.870 -0.311 0.000 1.075 278 L CA 2.107 56.928 54.840 -0.033 0.000 0.752 278 L CB -0.693 41.361 42.059 -0.008 0.000 0.891 278 L HN 0.043 nan 8.230 nan 0.000 0.432 279 F N -1.575 118.244 119.950 -0.219 0.000 2.186 279 F HA -0.158 4.368 4.527 -0.002 0.000 0.299 279 F C 2.217 177.863 175.800 -0.256 0.000 1.090 279 F CA 1.258 59.176 58.000 -0.137 0.000 1.307 279 F CB -1.006 37.921 39.000 -0.122 0.000 1.019 279 F HN 0.080 nan 8.300 nan 0.000 0.489 280 Y N -0.066 120.180 120.300 -0.090 0.000 2.181 280 Y HA -0.209 4.340 4.550 -0.002 0.000 0.288 280 Y C 2.356 178.199 175.900 -0.094 0.000 1.146 280 Y CA 1.248 59.243 58.100 -0.174 0.000 1.164 280 Y CB -0.924 37.512 38.460 -0.040 0.000 0.982 280 Y HN -0.020 nan 8.280 nan 0.000 0.515 281 L N -1.885 119.381 121.223 0.072 0.000 2.083 281 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 281 L C 2.091 179.022 176.870 0.102 0.000 1.083 281 L CA 1.022 55.923 54.840 0.101 0.000 0.752 281 L CB -0.664 41.434 42.059 0.064 0.000 0.899 281 L HN 0.147 nan 8.230 nan 0.000 0.433 282 F N 0.252 120.168 119.950 -0.056 0.000 2.102 282 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 282 F C 2.365 177.965 175.800 -0.334 0.000 1.105 282 F CA 1.030 58.886 58.000 -0.240 0.000 1.239 282 F CB -1.080 37.690 39.000 -0.382 0.000 0.991 282 F HN -0.069 nan 8.300 nan 0.000 0.474 283 L N -1.591 119.514 121.223 -0.197 0.000 2.012 283 L HA -0.297 4.042 4.340 -0.002 0.000 0.210 283 L C 2.444 179.272 176.870 -0.070 0.000 1.073 283 L CA 1.602 56.176 54.840 -0.444 0.000 0.748 283 L CB -0.988 40.408 42.059 -1.106 0.000 0.891 283 L HN 0.086 nan 8.230 nan 0.000 0.431 284 Y N 1.028 121.351 120.300 0.040 0.000 2.128 284 Y HA -0.341 4.208 4.550 -0.002 0.000 0.284 284 Y C 2.391 178.448 175.900 0.263 0.000 1.154 284 Y CA 2.006 60.322 58.100 0.359 0.000 1.149 284 Y CB -0.399 38.266 38.460 0.342 0.000 0.976 284 Y HN 0.289 nan 8.280 nan 0.000 0.505 285 D N -0.787 119.714 120.400 0.170 0.000 2.117 285 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 285 D C 2.171 178.432 176.300 -0.066 0.000 0.987 285 D CA 1.534 55.559 54.000 0.041 0.000 0.829 285 D CB -0.057 40.788 40.800 0.076 0.000 0.961 285 D HN 0.289 nan 8.370 nan 0.000 0.460 286 R N -1.318 119.069 120.500 -0.190 0.000 2.073 286 R HA -0.017 4.322 4.340 -0.002 0.000 0.229 286 R C 1.041 177.204 176.300 -0.228 0.000 1.120 286 R CA 0.871 56.747 56.100 -0.374 0.000 0.967 286 R CB -0.081 29.736 30.300 -0.806 0.000 0.862 286 R HN 0.236 nan 8.270 nan 0.000 0.436 287 F N -2.176 117.823 119.950 0.082 0.000 2.661 287 F HA 0.251 4.777 4.527 -0.002 0.000 0.306 287 F C 0.043 176.000 175.800 0.262 0.000 1.094 287 F CA -0.629 57.477 58.000 0.176 0.000 1.254 287 F CB 0.682 39.860 39.000 0.297 0.000 1.040 287 F HN -0.139 nan 8.300 nan 0.000 0.562 288 F N 0.571 120.546 119.950 0.041 0.000 2.496 288 F HA 0.381 4.907 4.527 -0.002 0.000 0.373 288 F C -0.006 175.629 175.800 -0.274 0.000 1.379 288 F CA -0.240 57.664 58.000 -0.160 0.000 1.066 288 F CB -0.119 38.672 39.000 -0.348 0.000 1.338 288 F HN -0.093 nan 8.300 nan 0.000 0.505 295 V N 0.000 119.909 119.914 -0.008 0.000 2.409 295 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 295 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 295 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 295 V HN 0.000 nan 8.190 nan 0.000 0.556