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 3gp3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYKLVLIRHG ESTWNKENRF TGWVDVDLTE QGNREARQAG QLLKEAGYTF DATA SEQUENCE DIAYTSVLKR AIRTLWHVQD QMDLMYVPVV HSWRLNERHY GALSGLNKAE DATA SEQUENCE TAAKYGDEQV LVWRRSYDTP PPALEPGDER APYADPRYAK VPREQLPLTE DATA SEQUENCE CLKDTVARVL PLWNESIAPA VKAGKQVLIA AHGNSLRALI KYLDGISDAD DATA SEQUENCE IVGLNIPNGV PLVYELDESL TPIRHYYLGD 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 0.000 176.101 176.300 -0.332 0.000 1.140 1 M CA 0.000 55.153 55.300 -0.245 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 Y N 2.011 122.358 120.300 0.079 0.000 2.562 2 Y HA 0.637 5.187 4.550 -0.000 0.000 0.343 2 Y C -0.314 175.657 175.900 0.119 0.000 1.025 2 Y CA -0.717 57.438 58.100 0.091 0.000 1.082 2 Y CB 1.794 40.313 38.460 0.098 0.000 1.264 2 Y HN 0.398 nan 8.280 nan 0.000 0.478 3 K N 2.080 122.661 120.400 0.302 0.000 2.270 3 K HA 0.631 4.951 4.320 0.000 0.000 0.255 3 K C -1.790 174.985 176.600 0.293 0.000 0.936 3 K CA -1.000 55.450 56.287 0.271 0.000 0.809 3 K CB 2.600 35.253 32.500 0.255 0.000 1.131 3 K HN 0.480 nan 8.250 nan 0.000 0.427 4 L N 2.596 123.990 121.223 0.285 0.000 2.385 4 L HA 0.452 4.792 4.340 0.000 0.000 0.273 4 L C -1.451 175.569 176.870 0.251 0.000 0.990 4 L CA -0.671 54.329 54.840 0.266 0.000 0.821 4 L CB 2.000 44.203 42.059 0.240 0.000 1.279 4 L HN 0.334 nan 8.230 nan 0.000 0.412 5 V N 6.023 126.082 119.914 0.240 0.000 2.459 5 V HA 0.540 4.660 4.120 0.000 0.000 0.295 5 V C -0.109 176.017 176.094 0.053 0.000 1.029 5 V CA -0.527 61.873 62.300 0.166 0.000 0.874 5 V CB 1.571 33.556 31.823 0.271 0.000 0.985 5 V HN 0.653 nan 8.190 nan 0.000 0.438 6 L N 5.406 126.658 121.223 0.048 0.000 2.333 6 L HA 0.732 5.073 4.340 0.000 0.000 0.269 6 L C -0.658 176.221 176.870 0.014 0.000 1.010 6 L CA -0.636 54.213 54.840 0.015 0.000 0.818 6 L CB 2.260 44.338 42.059 0.031 0.000 1.306 6 L HN 0.537 nan 8.230 nan 0.000 0.430 7 I N 1.559 122.122 120.570 -0.013 0.000 2.680 7 I HA 0.333 4.503 4.170 0.000 0.000 0.291 7 I C -0.721 175.369 176.117 -0.045 0.000 1.244 7 I CA -0.500 60.793 61.300 -0.011 0.000 1.042 7 I CB 2.251 40.237 38.000 -0.023 0.000 1.277 7 I HN 0.662 nan 8.210 nan 0.000 0.423 8 R N 5.167 125.632 120.500 -0.058 0.000 2.438 8 R HA 0.272 4.612 4.340 0.000 0.000 0.287 8 R C -0.499 175.681 176.300 -0.201 0.000 1.077 8 R CA -0.322 55.687 56.100 -0.152 0.000 1.034 8 R CB 0.527 30.720 30.300 -0.177 0.000 0.993 8 R HN 0.720 nan 8.270 nan 0.000 0.459 9 H N 1.270 120.263 119.070 -0.128 0.000 2.998 9 H HA 0.154 4.710 4.556 0.000 0.000 0.353 9 H C 0.571 175.870 175.328 -0.047 0.000 1.099 9 H CA 0.040 56.020 56.048 -0.113 0.000 1.393 9 H CB 0.258 29.918 29.762 -0.170 0.000 1.343 9 H HN 0.742 nan 8.280 nan 0.000 0.609 10 G N 0.942 109.802 108.800 0.100 0.000 2.732 10 G HA2 -0.028 3.932 3.960 0.000 0.000 0.244 10 G HA3 -0.028 3.932 3.960 0.000 0.000 0.244 10 G C -0.393 174.621 174.900 0.190 0.000 1.226 10 G CA -0.432 44.717 45.100 0.081 0.000 0.860 10 G HN 0.955 nan 8.290 nan 0.000 0.583 11 E N -0.453 119.804 120.200 0.095 0.000 2.652 11 E HA 0.099 4.449 4.350 0.000 0.000 0.255 11 E C 0.816 177.504 176.600 0.145 0.000 0.952 11 E CA 0.227 56.698 56.400 0.117 0.000 0.947 11 E CB 0.205 29.943 29.700 0.063 0.000 0.912 11 E HN 0.495 nan 8.360 nan 0.000 0.489 12 S N 2.251 118.058 115.700 0.179 0.000 2.713 12 S HA 0.179 4.649 4.470 0.000 0.000 0.283 12 S C 1.327 175.989 174.600 0.103 0.000 1.161 12 S CA -0.085 58.170 58.200 0.092 0.000 0.999 12 S CB 1.521 64.736 63.200 0.024 0.000 1.039 12 S HN 0.667 nan 8.310 nan 0.000 0.548 13 T N -1.808 112.785 114.554 0.065 0.000 2.720 13 T HA -0.125 4.225 4.350 0.000 0.000 0.268 13 T C 1.135 176.021 174.700 0.310 0.000 1.037 13 T CA 1.052 63.235 62.100 0.138 0.000 1.144 13 T CB -0.656 68.266 68.868 0.089 0.000 0.864 13 T HN 0.695 nan 8.240 nan 0.000 0.444 14 W N 2.468 123.775 121.300 0.013 0.000 2.519 14 W HA 0.297 4.957 4.660 0.000 0.000 0.266 14 W C 2.060 178.584 176.519 0.009 0.000 1.253 14 W CA -0.675 56.675 57.345 0.008 0.000 1.274 14 W CB -1.261 28.206 29.460 0.012 0.000 1.114 14 W HN 0.465 nan 8.180 nan 0.000 0.596 15 N N 0.381 119.226 118.700 0.243 0.000 2.084 15 N HA -0.186 4.554 4.740 0.000 0.000 0.190 15 N C 1.874 177.439 175.510 0.091 0.000 1.030 15 N CA 1.322 54.464 53.050 0.152 0.000 0.849 15 N CB -0.314 38.270 38.487 0.161 0.000 1.012 15 N HN 0.057 nan 8.380 nan 0.000 0.423 16 K N 1.609 122.070 120.400 0.102 0.000 2.057 16 K HA -0.141 4.179 4.320 0.000 0.000 0.207 16 K C 1.065 177.687 176.600 0.037 0.000 1.049 16 K CA 1.289 57.614 56.287 0.063 0.000 0.931 16 K CB 0.079 32.622 32.500 0.071 0.000 0.714 16 K HN 0.256 nan 8.250 nan 0.000 0.440 17 E N 0.537 120.766 120.200 0.049 0.000 2.511 17 E HA -0.084 4.266 4.350 0.000 0.000 0.196 17 E C -0.162 176.378 176.600 -0.100 0.000 1.066 17 E CA -0.118 56.266 56.400 -0.027 0.000 0.871 17 E CB -0.132 29.539 29.700 -0.048 0.000 0.863 17 E HN 0.313 nan 8.360 nan 0.000 0.520 18 N N 1.602 120.253 118.700 -0.082 0.000 2.738 18 N HA -0.199 4.541 4.740 0.000 0.000 0.249 18 N C -1.298 174.043 175.510 -0.283 0.000 1.047 18 N CA 0.634 53.593 53.050 -0.152 0.000 0.707 18 N CB -0.813 37.590 38.487 -0.140 0.000 0.937 18 N HN 0.148 nan 8.380 nan 0.000 0.545 19 R N -0.128 120.208 120.500 -0.273 0.000 2.778 19 R HA 0.456 4.796 4.340 0.000 0.000 0.277 19 R C -0.216 175.928 176.300 -0.260 0.000 0.977 19 R CA -0.802 55.057 56.100 -0.401 0.000 0.950 19 R CB 0.691 30.602 30.300 -0.648 0.000 1.165 19 R HN 0.033 nan 8.270 nan 0.000 0.474 20 F N 0.551 120.376 119.950 -0.208 0.000 2.495 20 F HA 0.083 4.610 4.527 0.000 0.000 0.365 20 F C 1.455 177.310 175.800 0.091 0.000 1.090 20 F CA 0.357 58.209 58.000 -0.247 0.000 1.235 20 F CB 0.889 39.516 39.000 -0.622 0.000 1.119 20 F HN 0.539 nan 8.300 nan 0.000 0.562 21 T N 0.881 115.722 114.554 0.477 0.000 3.111 21 T HA 0.366 4.716 4.350 0.000 0.000 0.236 21 T C 1.535 176.464 174.700 0.382 0.000 0.984 21 T CA 0.509 62.935 62.100 0.544 0.000 1.195 21 T CB -0.559 68.553 68.868 0.408 0.000 0.929 21 T HN 0.933 nan 8.240 nan 0.000 0.431 22 G N 1.085 110.118 108.800 0.389 0.000 2.591 22 G HA2 -0.273 3.687 3.960 0.000 0.000 0.298 22 G HA3 -0.273 3.687 3.960 0.000 0.000 0.298 22 G C 0.344 175.373 174.900 0.215 0.000 1.195 22 G CA 0.514 45.767 45.100 0.254 0.000 0.989 22 G HN 0.446 nan 8.290 nan 0.000 0.551 23 W N 1.165 122.316 121.300 -0.249 0.000 3.256 23 W HA 0.496 5.156 4.660 0.000 0.000 0.269 23 W C 1.247 177.684 176.519 -0.136 0.000 1.310 23 W CA -0.018 57.209 57.345 -0.198 0.000 1.673 23 W CB -0.686 28.640 29.460 -0.224 0.000 1.115 23 W HN 0.342 nan 8.180 nan 0.000 0.686 24 V N 1.800 121.748 119.914 0.056 0.000 2.585 24 V HA -0.102 4.018 4.120 0.000 0.000 0.296 24 V C 0.454 176.435 176.094 -0.189 0.000 1.035 24 V CA 0.044 62.305 62.300 -0.066 0.000 1.084 24 V CB 0.775 32.528 31.823 -0.117 0.000 0.953 24 V HN -0.184 nan 8.190 nan 0.000 0.483 25 D N 3.938 124.228 120.400 -0.185 0.000 2.845 25 D HA 0.221 4.861 4.640 0.000 0.000 0.235 25 D C 0.148 176.281 176.300 -0.278 0.000 1.158 25 D CA -0.153 53.730 54.000 -0.195 0.000 0.990 25 D CB 0.073 40.793 40.800 -0.134 0.000 1.094 25 D HN 0.470 nan 8.370 nan 0.000 0.486 26 V N -0.912 118.765 119.914 -0.394 0.000 3.083 26 V HA 0.477 4.597 4.120 0.000 0.000 0.306 26 V C 0.512 176.435 176.094 -0.284 0.000 1.077 26 V CA -0.674 61.354 62.300 -0.453 0.000 1.073 26 V CB 1.659 33.041 31.823 -0.735 0.000 1.081 26 V HN 0.039 nan 8.190 nan 0.000 0.474 27 D N 0.347 120.616 120.400 -0.219 0.000 2.449 27 D HA 0.504 5.144 4.640 0.000 0.000 0.250 27 D C -0.286 175.957 176.300 -0.094 0.000 1.050 27 D CA -0.661 53.252 54.000 -0.144 0.000 1.024 27 D CB 1.734 42.471 40.800 -0.105 0.000 1.218 27 D HN 0.682 nan 8.370 nan 0.000 0.566 28 L N 0.845 122.038 121.223 -0.050 0.000 2.439 28 L HA 0.177 4.517 4.340 0.000 0.000 0.269 28 L C 1.273 178.155 176.870 0.020 0.000 1.179 28 L CA -0.258 54.585 54.840 0.006 0.000 0.828 28 L CB 0.738 42.824 42.059 0.045 0.000 1.106 28 L HN 0.492 nan 8.230 nan 0.000 0.467 29 T N -2.047 112.529 114.554 0.035 0.000 2.732 29 T HA 0.053 4.404 4.350 0.000 0.000 0.287 29 T C 0.851 175.569 174.700 0.031 0.000 0.993 29 T CA -0.539 61.583 62.100 0.035 0.000 0.966 29 T CB 1.257 70.149 68.868 0.041 0.000 1.047 29 T HN 0.615 nan 8.240 nan 0.000 0.527 30 E N -0.131 120.084 120.200 0.025 0.000 2.072 30 E HA -0.167 4.183 4.350 0.000 0.000 0.191 30 E C 2.267 178.866 176.600 -0.002 0.000 0.985 30 E CA 1.639 58.048 56.400 0.015 0.000 0.801 30 E CB -0.535 29.175 29.700 0.016 0.000 0.750 30 E HN 0.802 nan 8.360 nan 0.000 0.452 31 Q N -0.421 119.381 119.800 0.004 0.000 2.077 31 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 31 Q C 2.097 178.091 176.000 -0.011 0.000 0.989 31 Q CA 2.101 57.902 55.803 -0.004 0.000 0.853 31 Q CB -0.703 28.039 28.738 0.006 0.000 0.907 31 Q HN 0.401 nan 8.270 nan 0.000 0.418 32 G N 0.846 109.652 108.800 0.009 0.000 2.440 32 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 32 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 32 G C 1.316 176.205 174.900 -0.019 0.000 1.154 32 G CA 0.868 45.979 45.100 0.019 0.000 0.767 32 G HN 0.353 nan 8.290 nan 0.000 0.552 33 N N 0.329 119.002 118.700 -0.044 0.000 2.084 33 N HA -0.094 4.646 4.740 0.000 0.000 0.190 33 N C 2.228 177.532 175.510 -0.344 0.000 1.030 33 N CA 0.710 53.632 53.050 -0.214 0.000 0.849 33 N CB -0.331 38.092 38.487 -0.106 0.000 1.012 33 N HN 0.212 nan 8.380 nan 0.000 0.423 34 R N 1.673 122.070 120.500 -0.171 0.000 2.081 34 R HA -0.086 4.254 4.340 0.000 0.000 0.235 34 R C 1.606 177.846 176.300 -0.101 0.000 1.131 34 R CA 1.229 57.251 56.100 -0.130 0.000 0.960 34 R CB -0.068 30.193 30.300 -0.065 0.000 0.856 34 R HN 0.376 nan 8.270 nan 0.000 0.436 35 E N -0.198 119.958 120.200 -0.072 0.000 2.077 35 E HA -0.168 4.182 4.350 0.000 0.000 0.193 35 E C 1.970 178.544 176.600 -0.042 0.000 0.989 35 E CA 1.374 57.747 56.400 -0.046 0.000 0.800 35 E CB -0.142 29.539 29.700 -0.032 0.000 0.746 35 E HN 0.406 nan 8.360 nan 0.000 0.452 36 A N 1.421 124.207 122.820 -0.056 0.000 1.877 36 A HA -0.202 4.118 4.320 0.000 0.000 0.216 36 A C 2.076 179.658 177.584 -0.002 0.000 1.186 36 A CA 1.392 53.426 52.037 -0.005 0.000 0.620 36 A CB -0.401 18.643 19.000 0.072 0.000 0.822 36 A HN 0.067 nan 8.150 nan 0.000 0.443 37 R N -1.199 119.240 120.500 -0.102 0.000 2.081 37 R HA -0.158 4.182 4.340 0.000 0.000 0.235 37 R C 2.872 179.175 176.300 0.005 0.000 1.131 37 R CA 1.851 57.930 56.100 -0.035 0.000 0.960 37 R CB -0.651 29.590 30.300 -0.098 0.000 0.856 37 R HN 0.722 nan 8.270 nan 0.000 0.436 38 Q N 0.668 120.459 119.800 -0.016 0.000 2.061 38 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 38 Q C 2.176 178.187 176.000 0.019 0.000 0.984 38 Q CA 1.858 57.662 55.803 0.001 0.000 0.846 38 Q CB -0.849 27.883 28.738 -0.010 0.000 0.902 38 Q HN 0.560 nan 8.270 nan 0.000 0.421 39 A N 0.845 123.677 122.820 0.020 0.000 1.883 39 A HA 0.121 4.441 4.320 0.000 0.000 0.217 39 A C 2.749 180.368 177.584 0.059 0.000 1.186 39 A CA 2.069 54.125 52.037 0.033 0.000 0.624 39 A CB -1.214 17.803 19.000 0.028 0.000 0.822 39 A HN 0.848 nan 8.150 nan 0.000 0.444 40 G N -1.334 107.512 108.800 0.076 0.000 2.440 40 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 40 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 40 G C 1.584 176.539 174.900 0.092 0.000 1.154 40 G CA 1.016 46.179 45.100 0.105 0.000 0.767 40 G HN 0.456 nan 8.290 nan 0.000 0.552 41 Q N -0.402 119.439 119.800 0.070 0.000 2.084 41 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 41 Q C 2.660 178.697 176.000 0.063 0.000 0.978 41 Q CA 0.666 56.505 55.803 0.062 0.000 0.844 41 Q CB -0.553 28.212 28.738 0.046 0.000 0.898 41 Q HN 0.403 nan 8.270 nan 0.000 0.426 42 L N 0.389 121.645 121.223 0.055 0.000 2.046 42 L HA -0.142 4.198 4.340 0.000 0.000 0.208 42 L C 2.246 179.156 176.870 0.067 0.000 1.077 42 L CA 1.421 56.292 54.840 0.053 0.000 0.747 42 L CB -0.805 41.276 42.059 0.036 0.000 0.896 42 L HN 0.164 nan 8.230 nan 0.000 0.432 43 L N -0.963 120.300 121.223 0.067 0.000 2.056 43 L HA -0.222 4.118 4.340 0.000 0.000 0.207 43 L C 2.561 179.525 176.870 0.157 0.000 1.078 43 L CA 1.400 56.289 54.840 0.081 0.000 0.749 43 L CB -0.480 41.654 42.059 0.124 0.000 0.901 43 L HN 0.262 nan 8.230 nan 0.000 0.433 44 K N 0.500 120.973 120.400 0.122 0.000 2.057 44 K HA -0.197 4.123 4.320 0.000 0.000 0.206 44 K C 1.888 178.545 176.600 0.096 0.000 1.050 44 K CA 1.498 57.847 56.287 0.103 0.000 0.935 44 K CB 0.023 32.574 32.500 0.086 0.000 0.715 44 K HN 0.293 nan 8.250 nan 0.000 0.439 45 E N -0.161 120.094 120.200 0.091 0.000 2.153 45 E HA -0.154 4.196 4.350 0.000 0.000 0.194 45 E C 1.646 178.306 176.600 0.099 0.000 0.988 45 E CA 1.004 57.451 56.400 0.079 0.000 0.811 45 E CB -0.032 29.708 29.700 0.066 0.000 0.746 45 E HN 0.439 nan 8.360 nan 0.000 0.466 46 A N 0.092 123.008 122.820 0.159 0.000 2.238 46 A HA 0.244 4.564 4.320 0.000 0.000 0.208 46 A C 1.750 179.443 177.584 0.182 0.000 1.177 46 A CA 0.784 52.957 52.037 0.227 0.000 0.804 46 A CB -0.251 18.988 19.000 0.397 0.000 0.823 46 A HN 0.329 nan 8.150 nan 0.000 0.482 47 G N -2.211 106.666 108.800 0.127 0.000 2.143 47 G HA2 -0.307 3.653 3.960 0.000 0.000 0.249 47 G HA3 -0.307 3.653 3.960 0.000 0.000 0.249 47 G C 0.036 174.898 174.900 -0.064 0.000 0.981 47 G CA 0.282 45.392 45.100 0.016 0.000 0.665 47 G HN 0.473 nan 8.290 nan 0.000 0.528 48 Y N 0.428 120.675 120.300 -0.089 0.000 2.497 48 Y HA 0.505 5.055 4.550 0.000 0.000 0.334 48 Y C 1.209 176.902 175.900 -0.345 0.000 1.199 48 Y CA 1.229 59.194 58.100 -0.225 0.000 1.425 48 Y CB 1.230 39.547 38.460 -0.239 0.000 1.291 48 Y HN 0.145 nan 8.280 nan 0.000 0.562 49 T N 2.837 117.157 114.554 -0.391 0.000 2.865 49 T HA 0.712 5.062 4.350 0.000 0.000 0.294 49 T C -1.720 172.528 174.700 -0.753 0.000 1.119 49 T CA -0.673 61.171 62.100 -0.427 0.000 1.007 49 T CB 0.612 69.390 68.868 -0.149 0.000 1.225 49 T HN 0.303 nan 8.240 nan 0.000 0.515 50 F N 0.786 120.776 119.950 0.068 0.000 2.588 50 F HA 0.460 4.987 4.527 -0.000 0.000 0.310 50 F C 0.883 176.689 175.800 0.011 0.000 1.082 50 F CA -0.962 57.067 58.000 0.049 0.000 0.929 50 F CB 1.892 40.913 39.000 0.036 0.000 1.254 50 F HN 0.500 nan 8.300 nan 0.000 0.455 51 D N 1.105 121.628 120.400 0.205 0.000 2.338 51 D HA 0.210 4.850 4.640 0.000 0.000 0.208 51 D C 0.059 176.397 176.300 0.062 0.000 0.997 51 D CA 1.072 55.140 54.000 0.113 0.000 0.880 51 D CB 1.536 42.395 40.800 0.099 0.000 0.980 51 D HN 0.374 nan 8.370 nan 0.000 0.509 52 I N -0.378 120.232 120.570 0.067 0.000 2.918 52 I HA 0.506 4.676 4.170 0.000 0.000 0.301 52 I C -2.031 174.035 176.117 -0.086 0.000 1.312 52 I CA -0.778 60.489 61.300 -0.056 0.000 1.007 52 I CB 2.201 40.148 38.000 -0.089 0.000 1.281 52 I HN -0.151 nan 8.210 nan 0.000 0.440 53 A N 4.599 127.281 122.820 -0.229 0.000 2.454 53 A HA 0.815 5.135 4.320 0.000 0.000 0.302 53 A C -2.190 175.158 177.584 -0.393 0.000 1.079 53 A CA -0.321 51.581 52.037 -0.225 0.000 0.731 53 A CB 1.310 20.183 19.000 -0.211 0.000 1.299 53 A HN 0.625 nan 8.150 nan 0.000 0.413 54 Y N -0.147 120.058 120.300 -0.158 0.000 2.446 54 Y HA 0.728 5.278 4.550 0.000 0.000 0.345 54 Y C 0.774 176.584 175.900 -0.149 0.000 0.984 54 Y CA 0.016 58.027 58.100 -0.149 0.000 1.058 54 Y CB 2.769 41.170 38.460 -0.100 0.000 1.220 54 Y HN 0.841 nan 8.280 nan 0.000 0.455 55 T N 0.243 114.782 114.554 -0.024 0.000 2.681 55 T HA 0.512 4.862 4.350 0.000 0.000 0.296 55 T C -0.392 174.328 174.700 0.033 0.000 1.157 55 T CA -0.441 61.647 62.100 -0.021 0.000 1.025 55 T CB 0.738 69.562 68.868 -0.072 0.000 1.441 55 T HN 0.698 nan 8.240 nan 0.000 0.504 56 S N -0.042 115.698 115.700 0.065 0.000 2.607 56 S HA 0.397 4.867 4.470 0.000 0.000 0.272 56 S C 1.312 175.963 174.600 0.086 0.000 1.166 56 S CA 0.218 58.471 58.200 0.088 0.000 1.021 56 S CB 0.304 63.615 63.200 0.185 0.000 1.113 56 S HN 1.221 nan 8.310 nan 0.000 0.531 57 V N -1.683 118.250 119.914 0.030 0.000 3.514 57 V HA 0.469 4.589 4.120 0.000 0.000 0.301 57 V C -0.108 175.937 176.094 -0.082 0.000 1.346 57 V CA -0.205 62.081 62.300 -0.023 0.000 1.156 57 V CB -1.309 30.472 31.823 -0.070 0.000 1.029 57 V HN 0.563 nan 8.190 nan 0.000 0.428 58 L N 1.833 123.028 121.223 -0.046 0.000 2.282 58 L HA 0.463 4.803 4.340 0.000 0.000 0.288 58 L C 1.549 178.361 176.870 -0.097 0.000 1.033 58 L CA -0.567 54.230 54.840 -0.071 0.000 0.807 58 L CB 1.905 43.939 42.059 -0.042 0.000 1.209 58 L HN 0.252 nan 8.230 nan 0.000 0.423 59 K N 3.581 123.881 120.400 -0.166 0.000 2.283 59 K HA -0.150 4.170 4.320 0.000 0.000 0.202 59 K C 1.703 178.158 176.600 -0.242 0.000 1.048 59 K CA 1.139 57.283 56.287 -0.238 0.000 0.948 59 K CB -0.053 32.300 32.500 -0.245 0.000 0.742 59 K HN 0.643 nan 8.250 nan 0.000 0.458 60 R N 0.793 121.168 120.500 -0.207 0.000 2.092 60 R HA -0.003 4.337 4.340 0.000 0.000 0.231 60 R C 2.256 178.444 176.300 -0.186 0.000 1.119 60 R CA 1.224 57.187 56.100 -0.228 0.000 0.970 60 R CB -0.553 29.515 30.300 -0.387 0.000 0.864 60 R HN 0.221 nan 8.270 nan 0.000 0.440 61 A N 1.875 124.576 122.820 -0.198 0.000 1.872 61 A HA 0.034 4.354 4.320 0.000 0.000 0.214 61 A C 2.278 179.760 177.584 -0.170 0.000 1.187 61 A CA 0.952 52.873 52.037 -0.193 0.000 0.614 61 A CB -0.363 18.460 19.000 -0.295 0.000 0.826 61 A HN 0.266 nan 8.150 nan 0.000 0.442 62 I N -0.910 119.529 120.570 -0.219 0.000 2.226 62 I HA -0.242 3.928 4.170 0.000 0.000 0.245 62 I C 2.700 178.464 176.117 -0.589 0.000 1.100 62 I CA 1.669 62.758 61.300 -0.352 0.000 1.374 62 I CB -0.287 37.473 38.000 -0.399 0.000 1.057 62 I HN 0.318 nan 8.210 nan 0.000 0.413 63 R N 0.377 120.561 120.500 -0.525 0.000 2.115 63 R HA -0.110 4.230 4.340 0.000 0.000 0.226 63 R C 2.244 178.491 176.300 -0.089 0.000 1.100 63 R CA 1.528 57.368 56.100 -0.433 0.000 0.980 63 R CB -0.121 30.018 30.300 -0.268 0.000 0.875 63 R HN 0.267 nan 8.270 nan 0.000 0.445 64 T N 1.643 116.183 114.554 -0.024 0.000 2.708 64 T HA -0.166 4.184 4.350 0.000 0.000 0.266 64 T C 1.621 176.374 174.700 0.089 0.000 1.037 64 T CA 1.287 63.441 62.100 0.090 0.000 1.146 64 T CB -0.212 68.683 68.868 0.045 0.000 0.865 64 T HN 0.140 nan 8.240 nan 0.000 0.435 65 L N 0.043 121.272 121.223 0.011 0.000 2.017 65 L HA -0.041 4.299 4.340 0.000 0.000 0.208 65 L C 2.030 179.016 176.870 0.194 0.000 1.073 65 L CA 1.657 56.527 54.840 0.051 0.000 0.745 65 L CB -0.881 41.177 42.059 -0.002 0.000 0.894 65 L HN 0.320 nan 8.230 nan 0.000 0.432 66 W N -0.087 121.182 121.300 -0.052 0.000 2.318 66 W HA -0.221 4.439 4.660 0.000 0.000 0.313 66 W C 2.962 179.433 176.519 -0.081 0.000 1.221 66 W CA 1.608 58.897 57.345 -0.094 0.000 1.266 66 W CB -1.440 27.913 29.460 -0.179 0.000 1.150 66 W HN 0.349 nan 8.180 nan 0.000 0.496 67 H N -0.876 118.341 119.070 0.246 0.000 2.353 67 H HA -0.102 4.454 4.556 0.000 0.000 0.300 67 H C 2.275 177.668 175.328 0.108 0.000 1.090 67 H CA 2.038 58.173 56.048 0.145 0.000 1.327 67 H CB -0.852 28.973 29.762 0.105 0.000 1.383 67 H HN -0.036 nan 8.280 nan 0.000 0.508 68 V N 1.257 121.305 119.914 0.223 0.000 2.295 68 V HA -0.263 3.857 4.120 0.000 0.000 0.246 68 V C 2.442 178.622 176.094 0.143 0.000 1.049 68 V CA 1.748 64.141 62.300 0.156 0.000 1.024 68 V CB -0.496 31.393 31.823 0.109 0.000 0.648 68 V HN 0.413 nan 8.190 nan 0.000 0.447 69 Q N -0.646 119.228 119.800 0.124 0.000 2.135 69 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 69 Q C 2.092 178.132 176.000 0.066 0.000 0.981 69 Q CA 1.851 57.701 55.803 0.078 0.000 0.856 69 Q CB -0.261 28.500 28.738 0.037 0.000 0.902 69 Q HN 0.620 nan 8.270 nan 0.000 0.425 70 D N 0.064 120.512 120.400 0.081 0.000 2.103 70 D HA -0.142 4.498 4.640 0.000 0.000 0.199 70 D C 1.893 178.245 176.300 0.086 0.000 0.978 70 D CA 1.023 55.063 54.000 0.067 0.000 0.829 70 D CB 0.182 41.029 40.800 0.079 0.000 0.981 70 D HN 0.074 nan 8.370 nan 0.000 0.464 71 Q N -0.458 119.408 119.800 0.111 0.000 2.167 71 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 71 Q C 2.110 178.166 176.000 0.093 0.000 0.970 71 Q CA 0.741 56.604 55.803 0.099 0.000 0.855 71 Q CB -0.211 28.589 28.738 0.103 0.000 0.911 71 Q HN 0.487 nan 8.270 nan 0.000 0.438 72 M N -0.017 119.645 119.600 0.103 0.000 2.495 72 M HA 0.018 4.498 4.480 0.000 0.000 0.237 72 M C -0.229 176.126 176.300 0.092 0.000 1.131 72 M CA 0.109 55.471 55.300 0.103 0.000 1.032 72 M CB 0.190 32.873 32.600 0.137 0.000 1.513 72 M HN -0.049 nan 8.290 nan 0.000 0.488 73 D N 1.734 122.187 120.400 0.087 0.000 2.699 73 D HA -0.171 4.469 4.640 0.000 0.000 0.239 73 D C -0.555 175.820 176.300 0.125 0.000 1.136 73 D CA 0.644 54.708 54.000 0.107 0.000 0.668 73 D CB -1.030 39.839 40.800 0.114 0.000 1.060 73 D HN 0.413 nan 8.370 nan 0.000 0.429 74 L N 0.267 121.500 121.223 0.016 0.000 3.255 74 L HA 0.302 4.642 4.340 0.000 0.000 0.293 74 L C 1.840 178.528 176.870 -0.303 0.000 1.302 74 L CA -0.389 54.313 54.840 -0.230 0.000 0.977 74 L CB 0.107 42.096 42.059 -0.118 0.000 1.390 74 L HN 0.120 nan 8.230 nan 0.000 0.588 75 M N -0.623 118.913 119.600 -0.105 0.000 2.460 75 M HA -0.145 4.335 4.480 0.000 0.000 0.263 75 M C 1.728 177.984 176.300 -0.074 0.000 1.071 75 M CA 1.848 57.100 55.300 -0.079 0.000 1.096 75 M CB -0.215 32.361 32.600 -0.041 0.000 1.408 75 M HN 0.478 nan 8.290 nan 0.000 0.463 76 Y N -0.545 119.749 120.300 -0.010 0.000 2.466 76 Y HA 0.379 4.929 4.550 0.000 0.000 0.272 76 Y C 0.663 176.564 175.900 0.001 0.000 1.169 76 Y CA -1.142 56.952 58.100 -0.009 0.000 1.285 76 Y CB -1.314 37.142 38.460 -0.007 0.000 1.078 76 Y HN -0.006 nan 8.280 nan 0.000 0.523 77 V N -0.577 119.079 119.914 -0.431 0.000 2.881 77 V HA 0.406 4.526 4.120 0.000 0.000 0.303 77 V C -2.433 173.604 176.094 -0.095 0.000 1.070 77 V CA -2.598 59.561 62.300 -0.236 0.000 1.074 77 V CB 0.411 32.076 31.823 -0.263 0.000 1.012 77 V HN -0.014 nan 8.190 nan 0.000 0.482 78 P HA 0.381 nan 4.420 nan 0.000 0.268 78 P C -0.882 176.318 177.300 -0.167 0.000 1.205 78 P CA -0.015 63.035 63.100 -0.084 0.000 0.771 78 P CB 0.833 32.482 31.700 -0.084 0.000 0.858 79 V N 3.841 123.641 119.914 -0.191 0.000 2.577 79 V HA 0.267 4.387 4.120 0.000 0.000 0.303 79 V C -0.148 175.689 176.094 -0.428 0.000 1.042 79 V CA -0.723 61.371 62.300 -0.343 0.000 0.872 79 V CB 2.390 34.025 31.823 -0.313 0.000 0.998 79 V HN 0.191 nan 8.190 nan 0.000 0.423 80 V N 4.370 123.953 119.914 -0.552 0.000 2.370 80 V HA 0.425 4.545 4.120 0.000 0.000 0.279 80 V C -0.610 175.273 176.094 -0.351 0.000 1.029 80 V CA -0.594 61.477 62.300 -0.381 0.000 0.870 80 V CB 1.156 32.731 31.823 -0.413 0.000 0.984 80 V HN 0.934 nan 8.190 nan 0.000 0.451 81 H N 2.145 121.199 119.070 -0.027 0.000 2.541 81 H HA 0.626 5.182 4.556 -0.000 0.000 0.316 81 H C -0.014 175.331 175.328 0.028 0.000 1.043 81 H CA -0.046 56.001 56.048 -0.002 0.000 1.232 81 H CB 1.478 31.232 29.762 -0.012 0.000 1.406 81 H HN 0.593 nan 8.280 nan 0.000 0.469 82 S N 3.653 119.423 115.700 0.117 0.000 2.532 82 S HA 0.087 4.557 4.470 0.000 0.000 0.299 82 S C 0.831 175.444 174.600 0.022 0.000 1.105 82 S CA -1.023 57.213 58.200 0.060 0.000 1.018 82 S CB 0.568 63.744 63.200 -0.040 0.000 1.021 82 S HN 0.855 nan 8.310 nan 0.000 0.483 83 W N 5.680 126.996 121.300 0.027 0.000 2.387 83 W HA -0.096 4.564 4.660 -0.000 0.000 0.272 83 W C 0.871 177.351 176.519 -0.065 0.000 1.224 83 W CA 0.482 57.809 57.345 -0.030 0.000 1.210 83 W CB -0.702 28.831 29.460 0.123 0.000 1.125 83 W HN 0.706 nan 8.180 nan 0.000 0.572 84 R N 0.892 120.895 120.500 -0.829 0.000 2.237 84 R HA -0.021 4.319 4.340 0.000 0.000 0.219 84 R C 2.094 178.213 176.300 -0.301 0.000 1.080 84 R CA 1.137 56.789 56.100 -0.747 0.000 0.995 84 R CB -0.364 29.457 30.300 -0.797 0.000 0.875 84 R HN 0.305 nan 8.270 nan 0.000 0.462 85 L N 0.529 121.646 121.223 -0.176 0.000 2.592 85 L HA 0.080 4.420 4.340 0.000 0.000 0.227 85 L C 0.017 176.890 176.870 0.006 0.000 1.127 85 L CA -0.406 54.406 54.840 -0.048 0.000 0.884 85 L CB -0.215 41.850 42.059 0.009 0.000 1.065 85 L HN 0.034 nan 8.230 nan 0.000 0.457 86 N N 1.482 120.101 118.700 -0.137 0.000 2.283 86 N HA -0.099 4.641 4.740 0.000 0.000 0.236 86 N C 0.342 175.707 175.510 -0.242 0.000 1.252 86 N CA 0.320 53.148 53.050 -0.370 0.000 0.856 86 N CB 0.217 38.200 38.487 -0.840 0.000 1.099 86 N HN 0.042 nan 8.380 nan 0.000 0.444 87 E N 1.168 121.055 120.200 -0.522 0.000 2.436 87 E HA -0.101 4.249 4.350 0.000 0.000 0.262 87 E C 0.059 176.735 176.600 0.126 0.000 1.063 87 E CA -0.247 56.060 56.400 -0.156 0.000 0.944 87 E CB 0.518 30.081 29.700 -0.228 0.000 0.950 87 E HN 0.248 nan 8.360 nan 0.000 0.444 88 R N 3.515 124.074 120.500 0.098 0.000 2.583 88 R HA -0.120 4.220 4.340 0.000 0.000 0.274 88 R C -0.545 175.793 176.300 0.064 0.000 0.998 88 R CA 0.151 56.287 56.100 0.059 0.000 1.081 88 R CB -0.042 30.193 30.300 -0.109 0.000 0.940 88 R HN 0.679 nan 8.270 nan 0.000 0.413 89 H N 4.400 123.414 119.070 -0.092 0.000 2.767 89 H HA -0.028 4.528 4.556 0.000 0.000 0.316 89 H C -0.316 174.845 175.328 -0.278 0.000 1.059 89 H CA 0.312 56.170 56.048 -0.316 0.000 1.461 89 H CB 0.488 29.811 29.762 -0.732 0.000 1.475 89 H HN 0.546 nan 8.280 nan 0.000 0.531 90 Y N 3.574 123.799 120.300 -0.126 0.000 2.461 90 Y HA 0.095 4.645 4.550 0.000 0.000 0.277 90 Y C 1.733 177.545 175.900 -0.146 0.000 1.182 90 Y CA 0.718 58.746 58.100 -0.121 0.000 1.276 90 Y CB 0.015 38.415 38.460 -0.100 0.000 1.087 90 Y HN 1.079 nan 8.280 nan 0.000 0.519 91 G N 0.855 109.776 108.800 0.202 0.000 2.578 91 G HA2 -0.353 3.607 3.960 0.000 0.000 0.275 91 G HA3 -0.353 3.607 3.960 0.000 0.000 0.275 91 G C 1.302 176.170 174.900 -0.054 0.000 1.271 91 G CA 0.213 45.335 45.100 0.036 0.000 0.941 91 G HN 0.593 nan 8.290 nan 0.000 0.564 92 A N -0.698 122.031 122.820 -0.151 0.000 2.225 92 A HA 0.298 4.618 4.320 0.000 0.000 0.215 92 A C 2.426 179.879 177.584 -0.219 0.000 1.164 92 A CA 1.868 53.808 52.037 -0.161 0.000 0.710 92 A CB -0.374 18.520 19.000 -0.178 0.000 0.780 92 A HN 0.885 nan 8.150 nan 0.000 0.473 93 L N -0.108 120.919 121.223 -0.327 0.000 2.478 93 L HA 0.005 4.345 4.340 0.000 0.000 0.223 93 L C 0.541 177.301 176.870 -0.185 0.000 1.140 93 L CA -0.131 54.458 54.840 -0.419 0.000 0.842 93 L CB -0.309 41.182 42.059 -0.945 0.000 0.953 93 L HN 0.160 nan 8.230 nan 0.000 0.452 94 S N 0.516 116.183 115.700 -0.055 0.000 2.516 94 S HA 0.356 4.826 4.470 0.000 0.000 0.282 94 S C 1.176 175.831 174.600 0.091 0.000 1.286 94 S CA 0.500 58.760 58.200 0.100 0.000 1.066 94 S CB 0.978 64.249 63.200 0.118 0.000 0.884 94 S HN 0.568 nan 8.310 nan 0.000 0.491 95 G N 2.317 111.114 108.800 -0.004 0.000 2.232 95 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 95 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 95 G C 0.000 174.664 174.900 -0.394 0.000 0.996 95 G CA -0.455 44.386 45.100 -0.432 0.000 0.626 95 G HN 0.570 nan 8.290 nan 0.000 0.509 96 L N 1.270 122.425 121.223 -0.114 0.000 2.418 96 L HA 0.364 4.704 4.340 0.000 0.000 0.265 96 L C 0.814 177.619 176.870 -0.108 0.000 1.143 96 L CA -0.850 53.969 54.840 -0.036 0.000 0.809 96 L CB 0.752 42.879 42.059 0.114 0.000 1.124 96 L HN 0.277 nan 8.230 nan 0.000 0.456 97 N N 1.733 120.348 118.700 -0.141 0.000 2.497 97 N HA 0.027 4.767 4.740 0.000 0.000 0.271 97 N C 0.478 175.868 175.510 -0.201 0.000 1.142 97 N CA -0.022 52.901 53.050 -0.213 0.000 0.965 97 N CB 1.230 39.625 38.487 -0.153 0.000 1.077 97 N HN 0.564 nan 8.380 nan 0.000 0.462 98 K N 2.695 122.837 120.400 -0.430 0.000 2.097 98 K HA -0.083 4.237 4.320 0.000 0.000 0.205 98 K C 1.665 178.206 176.600 -0.098 0.000 1.050 98 K CA 1.379 57.384 56.287 -0.469 0.000 0.938 98 K CB -0.001 32.082 32.500 -0.695 0.000 0.718 98 K HN 0.622 nan 8.250 nan 0.000 0.442 99 A N 1.910 124.673 122.820 -0.096 0.000 1.897 99 A HA -0.156 4.164 4.320 0.000 0.000 0.215 99 A C 1.895 179.485 177.584 0.011 0.000 1.181 99 A CA 1.164 53.184 52.037 -0.028 0.000 0.620 99 A CB -0.291 18.684 19.000 -0.042 0.000 0.821 99 A HN 0.258 nan 8.150 nan 0.000 0.443 100 E N -0.456 119.746 120.200 0.003 0.000 2.118 100 E HA -0.145 4.205 4.350 0.000 0.000 0.195 100 E C 1.980 178.640 176.600 0.099 0.000 0.992 100 E CA 1.610 58.027 56.400 0.029 0.000 0.804 100 E CB -0.416 29.291 29.700 0.011 0.000 0.741 100 E HN 0.599 nan 8.360 nan 0.000 0.458 101 T N 1.082 115.747 114.554 0.184 0.000 2.777 101 T HA -0.131 4.219 4.350 0.000 0.000 0.266 101 T C 2.072 176.985 174.700 0.356 0.000 1.040 101 T CA 1.239 63.559 62.100 0.367 0.000 1.141 101 T CB -0.214 68.965 68.868 0.518 0.000 0.868 101 T HN 0.265 nan 8.240 nan 0.000 0.444 102 A N 1.582 124.542 122.820 0.233 0.000 1.902 102 A HA 0.168 4.488 4.320 0.000 0.000 0.217 102 A C 2.679 180.321 177.584 0.096 0.000 1.181 102 A CA 1.828 53.962 52.037 0.161 0.000 0.623 102 A CB -1.203 17.859 19.000 0.104 0.000 0.818 102 A HN 0.498 nan 8.150 nan 0.000 0.443 103 A N -0.146 122.712 122.820 0.062 0.000 1.892 103 A HA -0.246 4.074 4.320 0.000 0.000 0.218 103 A C 2.152 179.725 177.584 -0.019 0.000 1.188 103 A CA 2.322 54.368 52.037 0.015 0.000 0.631 103 A CB -0.490 18.511 19.000 0.003 0.000 0.822 103 A HN 0.568 nan 8.150 nan 0.000 0.447 104 K N -2.247 118.128 120.400 -0.041 0.000 2.031 104 K HA -0.093 4.227 4.320 0.000 0.000 0.205 104 K C 1.479 177.885 176.600 -0.324 0.000 1.049 104 K CA 1.600 57.752 56.287 -0.226 0.000 0.939 104 K CB -0.209 32.076 32.500 -0.357 0.000 0.717 104 K HN 0.559 nan 8.250 nan 0.000 0.438 105 Y N -0.600 119.739 120.300 0.065 0.000 2.458 105 Y HA 0.309 4.859 4.550 0.000 0.000 0.254 105 Y C 0.574 176.443 175.900 -0.052 0.000 1.120 105 Y CA 0.266 58.383 58.100 0.029 0.000 1.282 105 Y CB 1.356 39.873 38.460 0.095 0.000 1.109 105 Y HN 0.232 nan 8.280 nan 0.000 0.526 106 G N 0.505 109.354 108.800 0.082 0.000 2.712 106 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 106 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 106 G C -0.327 174.575 174.900 0.003 0.000 1.181 106 G CA -0.322 44.789 45.100 0.019 0.000 0.762 106 G HN 0.093 nan 8.290 nan 0.000 0.641 107 D N 0.895 121.295 120.400 0.002 0.000 2.117 107 D HA -0.052 4.588 4.640 0.000 0.000 0.197 107 D C 2.235 178.520 176.300 -0.025 0.000 0.987 107 D CA 1.792 55.796 54.000 0.007 0.000 0.829 107 D CB 0.076 40.882 40.800 0.010 0.000 0.961 107 D HN 0.656 nan 8.370 nan 0.000 0.460 108 E N 0.512 120.681 120.200 -0.051 0.000 2.038 108 E HA -0.217 4.133 4.350 0.000 0.000 0.195 108 E C 1.979 178.486 176.600 -0.155 0.000 1.000 108 E CA 1.112 57.467 56.400 -0.075 0.000 0.803 108 E CB -0.174 29.481 29.700 -0.074 0.000 0.750 108 E HN 0.077 nan 8.360 nan 0.000 0.448 109 Q N 0.441 120.092 119.800 -0.247 0.000 2.061 109 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 109 Q C 2.096 177.687 176.000 -0.682 0.000 0.984 109 Q CA 1.565 57.035 55.803 -0.555 0.000 0.846 109 Q CB -0.446 27.911 28.738 -0.636 0.000 0.902 109 Q HN 0.210 nan 8.270 nan 0.000 0.421 110 V N 0.587 120.310 119.914 -0.318 0.000 2.407 110 V HA -0.232 3.888 4.120 0.000 0.000 0.248 110 V C 2.317 178.478 176.094 0.112 0.000 1.055 110 V CA 1.712 64.027 62.300 0.026 0.000 1.049 110 V CB -0.589 31.369 31.823 0.225 0.000 0.662 110 V HN 0.457 nan 8.190 nan 0.000 0.455 111 L N 0.513 121.756 121.223 0.033 0.000 2.141 111 L HA -0.120 4.221 4.340 0.000 0.000 0.209 111 L C 2.523 179.435 176.870 0.070 0.000 1.094 111 L CA 1.896 56.782 54.840 0.076 0.000 0.763 111 L CB -0.103 41.982 42.059 0.043 0.000 0.908 111 L HN 0.455 nan 8.230 nan 0.000 0.437 112 V N -3.641 116.260 119.914 -0.022 0.000 2.358 112 V HA -0.236 3.884 4.120 0.000 0.000 0.246 112 V C 2.211 178.377 176.094 0.119 0.000 1.047 112 V CA 1.196 63.489 62.300 -0.011 0.000 1.035 112 V CB -1.183 30.566 31.823 -0.122 0.000 0.658 112 V HN 0.408 nan 8.190 nan 0.000 0.452 113 W N 1.134 122.457 121.300 0.039 0.000 2.402 113 W HA 0.087 4.747 4.660 0.000 0.000 0.286 113 W C 2.858 179.454 176.519 0.128 0.000 1.221 113 W CA 1.331 58.697 57.345 0.035 0.000 1.257 113 W CB -0.700 28.742 29.460 -0.030 0.000 1.120 113 W HN 0.279 nan 8.180 nan 0.000 0.551 114 R N -0.546 120.195 120.500 0.402 0.000 2.100 114 R HA 0.004 4.345 4.340 0.000 0.000 0.220 114 R C 1.808 178.258 176.300 0.251 0.000 1.091 114 R CA 0.809 57.153 56.100 0.407 0.000 0.986 114 R CB 0.053 30.596 30.300 0.406 0.000 0.888 114 R HN -0.118 nan 8.270 nan 0.000 0.444 115 R N -0.691 119.922 120.500 0.189 0.000 2.541 115 R HA 0.156 4.496 4.340 0.000 0.000 0.332 115 R C 0.055 176.435 176.300 0.133 0.000 0.951 115 R CA -0.037 56.152 56.100 0.148 0.000 1.136 115 R CB 0.806 31.185 30.300 0.131 0.000 1.449 115 R HN -0.077 nan 8.270 nan 0.000 0.531 116 S N 1.282 117.055 115.700 0.122 0.000 2.509 116 S HA -0.075 4.395 4.470 0.000 0.000 0.287 116 S C 1.044 175.726 174.600 0.137 0.000 1.248 116 S CA -0.271 57.997 58.200 0.114 0.000 1.089 116 S CB 0.172 63.425 63.200 0.087 0.000 0.900 116 S HN 0.285 nan 8.310 nan 0.000 0.496 117 Y N 4.526 124.843 120.300 0.028 0.000 2.193 117 Y HA -0.155 4.395 4.550 -0.000 0.000 0.285 117 Y C 1.659 177.566 175.900 0.012 0.000 1.166 117 Y CA 2.468 60.579 58.100 0.018 0.000 1.181 117 Y CB 0.104 38.572 38.460 0.013 0.000 0.976 117 Y HN 0.848 nan 8.280 nan 0.000 0.520 118 D N -1.792 118.589 120.400 -0.032 0.000 2.540 118 D HA 0.094 4.734 4.640 0.000 0.000 0.229 118 D C -0.320 175.952 176.300 -0.047 0.000 1.250 118 D CA 0.451 54.382 54.000 -0.115 0.000 0.817 118 D CB -0.861 39.923 40.800 -0.027 0.000 1.060 118 D HN 0.241 nan 8.370 nan 0.000 0.508 119 T N -0.617 113.934 114.554 -0.004 0.000 2.792 119 T HA 0.629 4.979 4.350 0.000 0.000 0.280 119 T C -2.924 171.802 174.700 0.043 0.000 0.990 119 T CA -1.585 60.530 62.100 0.025 0.000 0.960 119 T CB 2.789 71.692 68.868 0.057 0.000 0.939 119 T HN -0.180 nan 8.240 nan 0.000 0.439 120 P HA 0.514 nan 4.420 nan 0.000 0.280 120 P C -2.814 174.477 177.300 -0.015 0.000 1.272 120 P CA -2.062 61.018 63.100 -0.032 0.000 0.819 120 P CB -0.061 31.582 31.700 -0.096 0.000 1.122 121 P HA 0.220 nan 4.420 nan 0.000 0.271 121 P C -2.359 174.675 177.300 -0.445 0.000 1.233 121 P CA -1.192 61.611 63.100 -0.496 0.000 0.789 121 P CB -1.516 29.945 31.700 -0.398 0.000 0.951 122 P HA 0.045 nan 4.420 nan 0.000 0.262 122 P C -0.475 176.652 177.300 -0.288 0.000 1.182 122 P CA 0.483 63.354 63.100 -0.381 0.000 0.761 122 P CB 0.041 31.471 31.700 -0.450 0.000 0.795 123 A N 4.440 127.141 122.820 -0.199 0.000 2.407 123 A HA 0.246 4.566 4.320 0.000 0.000 0.248 123 A C 0.248 177.748 177.584 -0.140 0.000 1.082 123 A CA -0.468 51.465 52.037 -0.174 0.000 0.785 123 A CB -0.307 18.601 19.000 -0.153 0.000 1.020 123 A HN 0.542 nan 8.150 nan 0.000 0.489 124 L N 1.960 123.109 121.223 -0.124 0.000 2.485 124 L HA 0.050 4.390 4.340 0.000 0.000 0.275 124 L C 0.639 177.468 176.870 -0.070 0.000 1.207 124 L CA -0.286 54.505 54.840 -0.082 0.000 0.855 124 L CB 0.163 42.181 42.059 -0.067 0.000 1.114 124 L HN 0.664 nan 8.230 nan 0.000 0.485 125 E N 4.082 124.257 120.200 -0.042 0.000 2.415 125 E HA 0.000 4.350 4.350 0.000 0.000 0.262 125 E C -1.487 175.117 176.600 0.007 0.000 1.038 125 E CA -1.589 54.799 56.400 -0.020 0.000 0.921 125 E CB 0.237 29.931 29.700 -0.010 0.000 0.950 125 E HN 0.358 nan 8.360 nan 0.000 0.438 126 P HA -0.095 nan 4.420 nan 0.000 0.219 126 P C 0.977 178.355 177.300 0.130 0.000 1.146 126 P CA 1.274 64.442 63.100 0.113 0.000 0.808 126 P CB 0.235 31.968 31.700 0.055 0.000 0.779 127 G N -1.046 107.792 108.800 0.063 0.000 3.141 127 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 127 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 127 G C 0.282 175.210 174.900 0.046 0.000 1.170 127 G CA -0.126 45.008 45.100 0.057 0.000 0.769 127 G HN 0.187 nan 8.290 nan 0.000 0.546 128 D N 0.239 120.660 120.400 0.037 0.000 2.423 128 D HA 0.242 4.882 4.640 0.000 0.000 0.238 128 D C 1.603 177.923 176.300 0.034 0.000 1.142 128 D CA 0.584 54.599 54.000 0.025 0.000 0.884 128 D CB 1.103 41.909 40.800 0.010 0.000 1.199 128 D HN 0.258 nan 8.370 nan 0.000 0.438 129 E N 3.623 123.844 120.200 0.035 0.000 2.204 129 E HA -0.203 4.147 4.350 0.000 0.000 0.195 129 E C 1.974 178.599 176.600 0.043 0.000 0.990 129 E CA 1.238 57.662 56.400 0.041 0.000 0.821 129 E CB -0.397 29.328 29.700 0.042 0.000 0.750 129 E HN 0.568 nan 8.360 nan 0.000 0.477 130 R N -0.357 120.166 120.500 0.039 0.000 2.299 130 R HA 0.365 4.705 4.340 0.000 0.000 0.197 130 R C 1.357 177.670 176.300 0.022 0.000 0.971 130 R CA 0.296 56.423 56.100 0.044 0.000 1.030 130 R CB 0.069 30.399 30.300 0.050 0.000 0.932 130 R HN 0.405 nan 8.270 nan 0.000 0.477 131 A N 2.192 124.999 122.820 -0.022 0.000 2.366 131 A HA 0.179 4.499 4.320 0.000 0.000 0.249 131 A C -1.544 175.934 177.584 -0.176 0.000 1.084 131 A CA -0.996 50.949 52.037 -0.153 0.000 0.794 131 A CB 0.070 18.983 19.000 -0.146 0.000 1.034 131 A HN 0.042 nan 8.150 nan 0.000 0.491 132 P HA 0.064 nan 4.420 nan 0.000 0.261 132 P C 0.100 177.376 177.300 -0.040 0.000 1.268 132 P CA 0.568 63.586 63.100 -0.138 0.000 0.833 132 P CB 0.071 31.586 31.700 -0.309 0.000 1.231 133 Y N 1.024 121.360 120.300 0.059 0.000 2.373 133 Y HA 0.093 4.643 4.550 -0.000 0.000 0.293 133 Y C 2.600 178.531 175.900 0.053 0.000 1.129 133 Y CA 1.048 59.170 58.100 0.036 0.000 1.226 133 Y CB -1.231 37.225 38.460 -0.007 0.000 1.000 133 Y HN 0.005 nan 8.280 nan 0.000 0.549 134 A N -1.086 121.842 122.820 0.181 0.000 2.308 134 A HA 0.028 4.348 4.320 0.000 0.000 0.217 134 A C 0.416 178.047 177.584 0.079 0.000 1.216 134 A CA -0.053 52.051 52.037 0.111 0.000 0.864 134 A CB -0.171 18.881 19.000 0.087 0.000 0.902 134 A HN 0.129 nan 8.150 nan 0.000 0.499 135 D N 0.487 120.952 120.400 0.109 0.000 2.317 135 D HA 0.226 4.866 4.640 0.000 0.000 0.252 135 D C -1.800 174.468 176.300 -0.053 0.000 1.174 135 D CA -1.752 52.275 54.000 0.045 0.000 0.866 135 D CB 1.445 42.329 40.800 0.140 0.000 1.127 135 D HN -0.000 nan 8.370 nan 0.000 0.467 136 P HA -0.051 nan 4.420 nan 0.000 0.222 136 P C 1.049 178.219 177.300 -0.216 0.000 1.147 136 P CA 0.772 63.803 63.100 -0.115 0.000 0.790 136 P CB 0.272 31.918 31.700 -0.091 0.000 0.780 137 R N -1.488 118.767 120.500 -0.409 0.000 2.159 137 R HA -0.122 4.218 4.340 0.000 0.000 0.237 137 R C 0.844 176.746 176.300 -0.663 0.000 1.131 137 R CA 1.239 56.957 56.100 -0.637 0.000 0.982 137 R CB -0.531 29.146 30.300 -1.038 0.000 0.868 137 R HN 0.346 nan 8.270 nan 0.000 0.453 138 Y N -1.528 118.734 120.300 -0.064 0.000 2.660 138 Y HA 0.412 4.962 4.550 0.000 0.000 0.254 138 Y C 1.458 177.293 175.900 -0.109 0.000 1.176 138 Y CA -0.589 57.426 58.100 -0.141 0.000 1.195 138 Y CB 0.004 38.391 38.460 -0.122 0.000 1.190 138 Y HN -0.028 nan 8.280 nan 0.000 0.535 139 A N 0.948 123.760 122.820 -0.013 0.000 2.024 139 A HA -0.139 4.181 4.320 0.000 0.000 0.220 139 A C 2.153 179.737 177.584 0.000 0.000 1.164 139 A CA 2.101 54.140 52.037 0.003 0.000 0.643 139 A CB -0.545 18.446 19.000 -0.015 0.000 0.806 139 A HN 0.354 nan 8.150 nan 0.000 0.451 140 K N -0.558 119.835 120.400 -0.011 0.000 2.397 140 K HA 0.566 4.886 4.320 0.000 0.000 0.202 140 K C 0.082 176.674 176.600 -0.013 0.000 1.022 140 K CA 0.481 56.768 56.287 0.001 0.000 1.141 140 K CB -0.432 32.081 32.500 0.023 0.000 0.857 140 K HN 0.238 nan 8.250 nan 0.000 0.514 141 V N 2.807 122.676 119.914 -0.075 0.000 2.407 141 V HA 0.302 4.422 4.120 0.000 0.000 0.278 141 V C -2.541 173.501 176.094 -0.087 0.000 1.037 141 V CA -2.371 59.832 62.300 -0.160 0.000 0.900 141 V CB 1.337 32.860 31.823 -0.501 0.000 0.983 141 V HN 0.246 nan 8.190 nan 0.000 0.459 142 P HA 0.158 nan 4.420 nan 0.000 0.264 142 P C 0.847 178.130 177.300 -0.028 0.000 1.193 142 P CA 0.030 63.118 63.100 -0.020 0.000 0.763 142 P CB 0.459 32.161 31.700 0.002 0.000 0.810 143 R N 2.938 123.432 120.500 -0.011 0.000 2.117 143 R HA -0.197 4.143 4.340 0.000 0.000 0.243 143 R C 1.899 178.215 176.300 0.027 0.000 1.143 143 R CA 1.595 57.708 56.100 0.022 0.000 0.968 143 R CB -0.322 29.933 30.300 -0.076 0.000 0.863 143 R HN 0.649 nan 8.270 nan 0.000 0.444 144 E N 0.988 121.181 120.200 -0.011 0.000 2.265 144 E HA -0.238 4.112 4.350 0.000 0.000 0.196 144 E C 1.255 177.850 176.600 -0.008 0.000 0.996 144 E CA 1.282 57.675 56.400 -0.011 0.000 0.832 144 E CB -0.189 29.502 29.700 -0.015 0.000 0.756 144 E HN 0.516 nan 8.360 nan 0.000 0.491 145 Q N 0.233 120.026 119.800 -0.011 0.000 2.424 145 Q HA 0.239 4.579 4.340 0.000 0.000 0.204 145 Q C 0.461 176.429 176.000 -0.054 0.000 0.933 145 Q CA -0.036 55.772 55.803 0.008 0.000 0.929 145 Q CB 0.453 29.226 28.738 0.058 0.000 1.037 145 Q HN 0.253 nan 8.270 nan 0.000 0.511 146 L N 3.509 124.661 121.223 -0.119 0.000 2.290 146 L HA 0.308 4.648 4.340 0.000 0.000 0.284 146 L C -2.021 174.659 176.870 -0.317 0.000 1.078 146 L CA -1.862 52.830 54.840 -0.247 0.000 0.815 146 L CB 0.561 42.471 42.059 -0.247 0.000 1.162 146 L HN -0.057 nan 8.230 nan 0.000 0.435 147 P HA 0.208 nan 4.420 nan 0.000 0.281 147 P C -0.020 176.711 177.300 -0.949 0.000 1.249 147 P CA -0.487 62.223 63.100 -0.649 0.000 0.810 147 P CB 1.705 32.979 31.700 -0.711 0.000 1.008 148 L N -0.011 120.772 121.223 -0.734 0.000 2.693 148 L HA 0.276 4.616 4.340 0.000 0.000 0.235 148 L C 0.988 177.437 176.870 -0.703 0.000 1.127 148 L CA 0.441 54.852 54.840 -0.716 0.000 0.914 148 L CB 0.342 42.207 42.059 -0.324 0.000 1.193 148 L HN 0.523 nan 8.230 nan 0.000 0.502 149 T N -0.204 113.920 114.554 -0.716 0.000 2.927 149 T HA 0.338 4.688 4.350 0.000 0.000 0.350 149 T C -1.964 172.536 174.700 -0.335 0.000 1.746 149 T CA -0.587 61.283 62.100 -0.383 0.000 1.081 149 T CB 1.426 70.151 68.868 -0.238 0.000 1.551 149 T HN 0.198 nan 8.240 nan 0.000 0.489 150 E N 0.998 121.066 120.200 -0.220 0.000 2.383 150 E HA 0.610 4.960 4.350 0.000 0.000 0.275 150 E C -0.559 175.936 176.600 -0.175 0.000 0.918 150 E CA -1.150 55.140 56.400 -0.183 0.000 0.764 150 E CB 1.560 31.182 29.700 -0.130 0.000 1.252 150 E HN 0.923 nan 8.360 nan 0.000 0.449 151 C N -0.058 119.145 119.300 -0.161 0.000 2.328 151 C HA 0.451 4.911 4.460 0.000 0.000 0.378 151 C C 1.696 176.570 174.990 -0.194 0.000 1.249 151 C CA -0.821 58.098 59.018 -0.166 0.000 2.204 151 C CB 0.086 27.726 27.740 -0.168 0.000 2.218 151 C HN 0.948 nan 8.230 nan 0.000 0.564 152 L N 1.330 122.434 121.223 -0.197 0.000 2.079 152 L HA -0.100 4.240 4.340 0.000 0.000 0.210 152 L C 2.671 179.355 176.870 -0.311 0.000 1.081 152 L CA 1.990 56.735 54.840 -0.157 0.000 0.752 152 L CB -0.981 41.095 42.059 0.028 0.000 0.896 152 L HN 0.939 nan 8.230 nan 0.000 0.433 153 K N -0.762 119.200 120.400 -0.730 0.000 2.063 153 K HA -0.211 4.109 4.320 0.000 0.000 0.208 153 K C 1.609 178.062 176.600 -0.246 0.000 1.048 153 K CA 1.841 57.730 56.287 -0.664 0.000 0.928 153 K CB -0.165 31.856 32.500 -0.797 0.000 0.713 153 K HN 0.412 nan 8.250 nan 0.000 0.442 154 D N -0.020 120.257 120.400 -0.205 0.000 2.144 154 D HA -0.098 4.542 4.640 0.000 0.000 0.200 154 D C 1.802 178.063 176.300 -0.065 0.000 0.978 154 D CA 1.374 55.307 54.000 -0.112 0.000 0.833 154 D CB -0.312 40.422 40.800 -0.109 0.000 0.961 154 D HN 0.288 nan 8.370 nan 0.000 0.470 155 T N 1.059 115.573 114.554 -0.067 0.000 2.684 155 T HA -0.111 4.239 4.350 0.000 0.000 0.267 155 T C 2.344 177.025 174.700 -0.031 0.000 1.036 155 T CA 0.833 62.921 62.100 -0.020 0.000 1.148 155 T CB -0.467 68.395 68.868 -0.010 0.000 0.863 155 T HN -0.031 nan 8.240 nan 0.000 0.436 156 V N 1.958 121.854 119.914 -0.031 0.000 2.282 156 V HA -0.254 3.866 4.120 0.000 0.000 0.249 156 V C 2.934 178.990 176.094 -0.063 0.000 1.057 156 V CA 1.870 64.153 62.300 -0.030 0.000 1.032 156 V CB -1.314 30.537 31.823 0.048 0.000 0.645 156 V HN 0.575 nan 8.190 nan 0.000 0.447 157 A N -0.102 122.689 122.820 -0.048 0.000 1.940 157 A HA -0.281 4.039 4.320 0.000 0.000 0.219 157 A C 2.414 179.967 177.584 -0.052 0.000 1.176 157 A CA 2.202 54.213 52.037 -0.044 0.000 0.631 157 A CB -0.567 18.416 19.000 -0.027 0.000 0.814 157 A HN 0.560 nan 8.150 nan 0.000 0.446 158 R N -0.687 119.783 120.500 -0.050 0.000 2.119 158 R HA -0.006 4.334 4.340 0.000 0.000 0.222 158 R C 1.661 177.848 176.300 -0.189 0.000 1.088 158 R CA 1.482 57.532 56.100 -0.084 0.000 0.984 158 R CB -0.214 30.089 30.300 0.004 0.000 0.884 158 R HN 0.277 nan 8.270 nan 0.000 0.447 159 V N 1.030 120.855 119.914 -0.148 0.000 2.488 159 V HA -0.131 3.989 4.120 0.000 0.000 0.246 159 V C 2.270 178.268 176.094 -0.160 0.000 1.046 159 V CA 1.154 63.356 62.300 -0.164 0.000 1.053 159 V CB -0.245 31.501 31.823 -0.129 0.000 0.679 159 V HN 0.308 nan 8.190 nan 0.000 0.458 160 L N -0.050 121.069 121.223 -0.172 0.000 2.131 160 L HA -0.107 4.234 4.340 0.000 0.000 0.210 160 L C -0.152 176.656 176.870 -0.103 0.000 1.092 160 L CA 1.661 56.382 54.840 -0.199 0.000 0.759 160 L CB -1.295 40.598 42.059 -0.277 0.000 0.903 160 L HN 0.369 nan 8.230 nan 0.000 0.435 161 P HA -0.193 nan 4.420 nan 0.000 0.218 161 P C 1.643 178.890 177.300 -0.087 0.000 1.149 161 P CA 1.065 64.119 63.100 -0.076 0.000 0.817 161 P CB 0.106 31.765 31.700 -0.068 0.000 0.785 162 L N -1.198 119.954 121.223 -0.117 0.000 2.093 162 L HA -0.059 4.281 4.340 0.000 0.000 0.208 162 L C 2.198 178.988 176.870 -0.134 0.000 1.085 162 L CA 1.559 56.323 54.840 -0.127 0.000 0.755 162 L CB -1.272 40.692 42.059 -0.159 0.000 0.904 162 L HN 0.069 nan 8.230 nan 0.000 0.435 163 W N 0.433 121.575 121.300 -0.264 0.000 2.355 163 W HA -0.252 4.408 4.660 0.000 0.000 0.309 163 W C 2.029 178.429 176.519 -0.198 0.000 1.206 163 W CA 1.756 58.941 57.345 -0.265 0.000 1.284 163 W CB -0.344 28.945 29.460 -0.284 0.000 1.145 163 W HN 0.299 nan 8.180 nan 0.000 0.502 164 N N 0.693 119.327 118.700 -0.110 0.000 2.142 164 N HA -0.165 4.575 4.740 0.000 0.000 0.186 164 N C 1.540 176.936 175.510 -0.189 0.000 1.023 164 N CA 1.957 54.917 53.050 -0.150 0.000 0.852 164 N CB -0.662 37.808 38.487 -0.028 0.000 0.998 164 N HN 0.424 nan 8.380 nan 0.000 0.424 165 E N -0.704 119.408 120.200 -0.147 0.000 2.250 165 E HA 0.077 4.427 4.350 0.000 0.000 0.192 165 E C 1.327 177.854 176.600 -0.122 0.000 0.986 165 E CA 0.488 56.824 56.400 -0.107 0.000 0.849 165 E CB 0.322 29.987 29.700 -0.059 0.000 0.797 165 E HN 0.102 nan 8.360 nan 0.000 0.482 166 S N -0.931 114.661 115.700 -0.179 0.000 3.325 166 S HA 0.154 4.624 4.470 0.000 0.000 0.254 166 S C 1.624 176.065 174.600 -0.265 0.000 1.084 166 S CA -0.319 57.803 58.200 -0.130 0.000 0.786 166 S CB 0.022 63.226 63.200 0.006 0.000 0.849 166 S HN 0.046 nan 8.310 nan 0.000 0.483 167 I N 2.388 122.637 120.570 -0.535 0.000 2.233 167 I HA 0.003 4.173 4.170 0.000 0.000 0.243 167 I C 2.733 178.362 176.117 -0.812 0.000 1.093 167 I CA 1.269 62.122 61.300 -0.746 0.000 1.380 167 I CB -0.388 37.120 38.000 -0.821 0.000 1.067 167 I HN 0.376 nan 8.210 nan 0.000 0.413 168 A N 1.335 123.459 122.820 -1.159 0.000 1.898 168 A HA -0.059 4.261 4.320 0.000 0.000 0.216 168 A C -0.002 177.251 177.584 -0.552 0.000 1.181 168 A CA 1.447 52.828 52.037 -1.095 0.000 0.620 168 A CB -1.846 16.426 19.000 -1.215 0.000 0.819 168 A HN 0.265 nan 8.150 nan 0.000 0.442 169 P HA -0.098 nan 4.420 nan 0.000 0.218 169 P C 1.669 178.854 177.300 -0.192 0.000 1.149 169 P CA 1.821 64.782 63.100 -0.232 0.000 0.817 169 P CB -0.103 31.500 31.700 -0.162 0.000 0.785 170 A N -0.459 122.249 122.820 -0.187 0.000 1.877 170 A HA -0.148 4.172 4.320 0.000 0.000 0.216 170 A C 2.332 179.833 177.584 -0.138 0.000 1.186 170 A CA 1.832 53.812 52.037 -0.096 0.000 0.620 170 A CB -1.703 17.312 19.000 0.025 0.000 0.822 170 A HN 0.025 nan 8.150 nan 0.000 0.443 171 V N 0.581 120.342 119.914 -0.254 0.000 2.287 171 V HA -0.250 3.870 4.120 0.000 0.000 0.248 171 V C 2.446 178.228 176.094 -0.519 0.000 1.053 171 V CA 2.167 64.259 62.300 -0.347 0.000 1.027 171 V CB -0.629 30.944 31.823 -0.416 0.000 0.646 171 V HN 0.416 nan 8.190 nan 0.000 0.447 172 K N 0.391 120.516 120.400 -0.458 0.000 2.283 172 K HA 0.016 4.336 4.320 0.000 0.000 0.202 172 K C 2.043 178.595 176.600 -0.081 0.000 1.048 172 K CA 1.328 57.423 56.287 -0.320 0.000 0.948 172 K CB -0.561 31.826 32.500 -0.188 0.000 0.742 172 K HN 0.505 nan 8.250 nan 0.000 0.458 173 A N 0.201 122.976 122.820 -0.075 0.000 2.206 173 A HA 0.187 4.507 4.320 0.000 0.000 0.211 173 A C 1.355 178.964 177.584 0.043 0.000 1.158 173 A CA 1.101 53.136 52.037 -0.004 0.000 0.761 173 A CB -0.267 18.724 19.000 -0.015 0.000 0.801 173 A HN 0.370 nan 8.150 nan 0.000 0.473 174 G N -0.594 108.246 108.800 0.068 0.000 2.141 174 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 174 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 174 G C 0.064 175.023 174.900 0.097 0.000 0.982 174 G CA 0.248 45.429 45.100 0.133 0.000 0.662 174 G HN 0.578 nan 8.290 nan 0.000 0.527 175 K N 0.421 120.858 120.400 0.061 0.000 2.350 175 K HA 0.313 4.633 4.320 0.000 0.000 0.279 175 K C 0.451 177.122 176.600 0.118 0.000 1.027 175 K CA 0.014 56.348 56.287 0.079 0.000 0.969 175 K CB 0.644 33.182 32.500 0.064 0.000 0.954 175 K HN 0.399 nan 8.250 nan 0.000 0.474 176 Q N 2.055 121.947 119.800 0.153 0.000 2.361 176 Q HA 0.193 4.533 4.340 0.000 0.000 0.250 176 Q C -0.718 175.499 176.000 0.363 0.000 1.023 176 Q CA -0.434 55.505 55.803 0.226 0.000 0.915 176 Q CB 1.099 29.934 28.738 0.162 0.000 1.238 176 Q HN 0.266 nan 8.270 nan 0.000 0.451 177 V N 3.874 123.993 119.914 0.342 0.000 2.483 177 V HA 0.395 4.515 4.120 0.000 0.000 0.295 177 V C -0.551 175.645 176.094 0.170 0.000 1.035 177 V CA -0.873 61.582 62.300 0.258 0.000 0.896 177 V CB 1.503 33.442 31.823 0.193 0.000 0.986 177 V HN 0.549 nan 8.190 nan 0.000 0.447 178 L N 6.306 127.422 121.223 -0.177 0.000 2.322 178 L HA 0.683 5.023 4.340 0.000 0.000 0.281 178 L C -0.725 176.052 176.870 -0.155 0.000 1.014 178 L CA 0.111 54.658 54.840 -0.488 0.000 0.815 178 L CB 1.355 42.625 42.059 -1.315 0.000 1.247 178 L HN 0.556 nan 8.230 nan 0.000 0.421 179 I N 5.350 125.867 120.570 -0.089 0.000 2.382 179 I HA 0.596 4.766 4.170 0.000 0.000 0.286 179 I C -0.235 175.844 176.117 -0.063 0.000 1.002 179 I CA -0.610 60.679 61.300 -0.018 0.000 1.135 179 I CB 1.774 39.776 38.000 0.004 0.000 1.288 179 I HN 0.792 nan 8.210 nan 0.000 0.448 180 A N 5.550 128.328 122.820 -0.069 0.000 2.256 180 A HA 0.911 5.231 4.320 0.000 0.000 0.317 180 A C -0.093 177.432 177.584 -0.098 0.000 1.318 180 A CA -0.063 51.923 52.037 -0.085 0.000 0.894 180 A CB 0.754 19.699 19.000 -0.091 0.000 1.165 180 A HN 0.876 nan 8.150 nan 0.000 0.525 181 A N 2.469 125.213 122.820 -0.126 0.000 4.834 181 A HA 0.846 5.166 4.320 0.000 0.000 0.203 181 A C -0.638 176.766 177.584 -0.301 0.000 0.816 181 A CA -0.488 51.440 52.037 -0.181 0.000 0.730 181 A CB 0.677 19.691 19.000 0.022 0.000 1.852 181 A HN 0.797 nan 8.150 nan 0.000 0.922 182 H N -1.354 117.770 119.070 0.089 0.000 2.771 182 H HA 0.441 4.997 4.556 0.000 0.000 0.367 182 H C 1.316 176.687 175.328 0.072 0.000 1.172 182 H CA -0.129 56.008 56.048 0.148 0.000 1.186 182 H CB 1.756 31.614 29.762 0.160 0.000 1.790 182 H HN 0.826 nan 8.280 nan 0.000 0.556 183 G N 0.734 109.648 108.800 0.190 0.000 2.459 183 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 183 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 183 G C 1.158 176.131 174.900 0.122 0.000 1.183 183 G CA 0.658 45.828 45.100 0.116 0.000 0.776 183 G HN 0.499 nan 8.290 nan 0.000 0.552 184 N N 0.521 119.308 118.700 0.145 0.000 2.376 184 N HA -0.055 4.685 4.740 0.000 0.000 0.177 184 N C 2.606 178.163 175.510 0.079 0.000 1.024 184 N CA 1.246 54.356 53.050 0.101 0.000 0.893 184 N CB -0.056 38.476 38.487 0.075 0.000 0.980 184 N HN 0.447 nan 8.380 nan 0.000 0.439 185 S N 0.593 116.354 115.700 0.101 0.000 2.406 185 S HA 0.055 4.525 4.470 0.000 0.000 0.228 185 S C 2.073 176.688 174.600 0.026 0.000 1.020 185 S CA 0.399 58.637 58.200 0.063 0.000 0.965 185 S CB -0.468 62.782 63.200 0.084 0.000 0.798 185 S HN 0.168 nan 8.310 nan 0.000 0.488 186 L N 0.737 121.983 121.223 0.039 0.000 2.109 186 L HA 0.065 4.405 4.340 0.000 0.000 0.207 186 L C 3.084 179.944 176.870 -0.017 0.000 1.086 186 L CA 0.987 55.824 54.840 -0.005 0.000 0.760 186 L CB -0.392 41.675 42.059 0.013 0.000 0.910 186 L HN 0.249 nan 8.230 nan 0.000 0.437 187 R N 0.021 120.534 120.500 0.020 0.000 2.091 187 R HA -0.181 4.159 4.340 0.000 0.000 0.238 187 R C 2.426 178.730 176.300 0.008 0.000 1.136 187 R CA 1.478 57.591 56.100 0.023 0.000 0.959 187 R CB -0.493 29.842 30.300 0.058 0.000 0.856 187 R HN 0.367 nan 8.270 nan 0.000 0.437 188 A N 1.032 123.860 122.820 0.013 0.000 1.873 188 A HA -0.155 4.165 4.320 0.000 0.000 0.215 188 A C 2.064 179.621 177.584 -0.045 0.000 1.186 188 A CA 1.058 53.101 52.037 0.011 0.000 0.616 188 A CB -0.516 18.486 19.000 0.004 0.000 0.823 188 A HN 0.232 nan 8.150 nan 0.000 0.442 189 L N -0.003 121.161 121.223 -0.098 0.000 2.046 189 L HA -0.095 4.245 4.340 0.000 0.000 0.208 189 L C 2.216 178.948 176.870 -0.229 0.000 1.077 189 L CA 1.747 56.473 54.840 -0.191 0.000 0.747 189 L CB -0.477 41.450 42.059 -0.221 0.000 0.896 189 L HN 0.431 nan 8.230 nan 0.000 0.432 190 I N -0.597 119.845 120.570 -0.213 0.000 2.361 190 I HA -0.307 3.863 4.170 0.000 0.000 0.251 190 I C 2.535 178.550 176.117 -0.171 0.000 1.133 190 I CA 1.302 62.450 61.300 -0.254 0.000 1.413 190 I CB -0.375 37.523 38.000 -0.170 0.000 1.073 190 I HN 0.315 nan 8.210 nan 0.000 0.424 191 K N 0.429 120.773 120.400 -0.092 0.000 2.057 191 K HA -0.266 4.054 4.320 0.000 0.000 0.207 191 K C 2.337 178.899 176.600 -0.063 0.000 1.049 191 K CA 1.745 57.994 56.287 -0.063 0.000 0.931 191 K CB -0.206 32.283 32.500 -0.017 0.000 0.714 191 K HN 0.297 nan 8.250 nan 0.000 0.440 192 Y N 1.124 121.303 120.300 -0.202 0.000 2.184 192 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 192 Y C 1.725 177.460 175.900 -0.274 0.000 1.129 192 Y CA 1.258 59.221 58.100 -0.227 0.000 1.144 192 Y CB -0.231 38.058 38.460 -0.284 0.000 0.995 192 Y HN -0.042 nan 8.280 nan 0.000 0.513 193 L N -0.002 120.955 121.223 -0.444 0.000 2.046 193 L HA -0.203 4.137 4.340 0.000 0.000 0.208 193 L C 1.481 178.121 176.870 -0.384 0.000 1.077 193 L CA 1.733 56.225 54.840 -0.581 0.000 0.747 193 L CB -0.432 41.251 42.059 -0.627 0.000 0.896 193 L HN 0.167 nan 8.230 nan 0.000 0.432 194 D N -0.419 119.828 120.400 -0.254 0.000 2.339 194 D HA 0.110 4.750 4.640 0.000 0.000 0.217 194 D C 1.205 177.435 176.300 -0.118 0.000 1.050 194 D CA 0.684 54.617 54.000 -0.113 0.000 0.856 194 D CB 0.350 41.132 40.800 -0.031 0.000 0.922 194 D HN 0.288 nan 8.370 nan 0.000 0.518 195 G N 1.503 110.196 108.800 -0.178 0.000 2.323 195 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 195 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 195 G C 0.287 175.131 174.900 -0.093 0.000 1.040 195 G CA 0.020 45.038 45.100 -0.137 0.000 0.942 195 G HN 0.364 nan 8.290 nan 0.000 0.506 196 I N 1.242 121.756 120.570 -0.093 0.000 2.474 196 I HA 0.308 4.478 4.170 0.000 0.000 0.287 196 I C 1.445 177.496 176.117 -0.110 0.000 1.048 196 I CA -0.068 61.183 61.300 -0.081 0.000 1.383 196 I CB 1.266 39.224 38.000 -0.069 0.000 1.412 196 I HN 0.435 nan 8.210 nan 0.000 0.531 197 S N 3.252 118.891 115.700 -0.101 0.000 2.608 197 S HA 0.066 4.536 4.470 0.000 0.000 0.261 197 S C 0.698 175.170 174.600 -0.213 0.000 1.314 197 S CA -0.557 57.563 58.200 -0.134 0.000 0.992 197 S CB 0.975 64.122 63.200 -0.089 0.000 0.935 197 S HN 0.585 nan 8.310 nan 0.000 0.564 198 D N 1.324 121.553 120.400 -0.285 0.000 2.149 198 D HA -0.049 4.591 4.640 0.000 0.000 0.198 198 D C 2.106 178.293 176.300 -0.187 0.000 0.990 198 D CA 1.904 55.656 54.000 -0.412 0.000 0.839 198 D CB -0.798 39.808 40.800 -0.324 0.000 0.948 198 D HN 0.691 nan 8.370 nan 0.000 0.460 199 A N 0.766 123.526 122.820 -0.099 0.000 1.930 199 A HA -0.110 4.210 4.320 0.000 0.000 0.215 199 A C 1.707 179.274 177.584 -0.029 0.000 1.176 199 A CA 1.184 53.196 52.037 -0.041 0.000 0.632 199 A CB -0.143 18.842 19.000 -0.024 0.000 0.819 199 A HN -0.011 nan 8.150 nan 0.000 0.445 200 D N -0.327 120.048 120.400 -0.042 0.000 2.224 200 D HA -0.082 4.558 4.640 0.000 0.000 0.205 200 D C 1.560 177.850 176.300 -0.017 0.000 0.965 200 D CA 0.687 54.674 54.000 -0.023 0.000 0.852 200 D CB -0.228 40.557 40.800 -0.025 0.000 0.947 200 D HN 0.384 nan 8.370 nan 0.000 0.494 201 I N 0.571 121.116 120.570 -0.042 0.000 2.614 201 I HA -0.186 3.984 4.170 0.000 0.000 0.258 201 I C 2.005 178.139 176.117 0.029 0.000 1.189 201 I CA 0.590 61.880 61.300 -0.017 0.000 1.462 201 I CB 0.013 37.983 38.000 -0.051 0.000 1.092 201 I HN -0.216 nan 8.210 nan 0.000 0.442 202 V N 0.751 120.685 119.914 0.033 0.000 2.380 202 V HA -0.274 3.846 4.120 0.000 0.000 0.251 202 V C 2.309 178.439 176.094 0.060 0.000 1.063 202 V CA 2.035 64.370 62.300 0.059 0.000 1.055 202 V CB -1.541 30.313 31.823 0.053 0.000 0.657 202 V HN 0.616 nan 8.190 nan 0.000 0.455 203 G N -1.002 107.826 108.800 0.047 0.000 3.042 203 G HA2 0.125 4.085 3.960 0.000 0.000 0.212 203 G HA3 0.125 4.085 3.960 0.000 0.000 0.212 203 G C 0.367 175.302 174.900 0.058 0.000 1.166 203 G CA -0.201 44.929 45.100 0.050 0.000 0.767 203 G HN 0.408 nan 8.290 nan 0.000 0.546 204 L N 1.729 122.988 121.223 0.060 0.000 2.313 204 L HA 0.428 4.768 4.340 0.000 0.000 0.282 204 L C -0.908 176.010 176.870 0.081 0.000 1.092 204 L CA -0.615 54.267 54.840 0.070 0.000 0.831 204 L CB 0.602 42.695 42.059 0.057 0.000 1.159 204 L HN -0.075 nan 8.230 nan 0.000 0.442 205 N N 5.904 124.657 118.700 0.089 0.000 2.258 205 N HA 0.483 5.223 4.740 0.000 0.000 0.299 205 N C -1.186 174.382 175.510 0.097 0.000 1.047 205 N CA -0.377 52.723 53.050 0.084 0.000 0.814 205 N CB 2.340 40.869 38.487 0.069 0.000 1.413 205 N HN 0.489 nan 8.380 nan 0.000 0.478 206 I N 2.809 123.430 120.570 0.085 0.000 2.354 206 I HA 0.308 4.478 4.170 0.000 0.000 0.292 206 I C -1.904 174.219 176.117 0.009 0.000 0.989 206 I CA -1.857 59.501 61.300 0.097 0.000 1.188 206 I CB 1.853 39.921 38.000 0.114 0.000 1.342 206 I HN 0.246 nan 8.210 nan 0.000 0.457 207 P HA 0.146 nan 4.420 nan 0.000 0.274 207 P C -1.064 176.167 177.300 -0.116 0.000 1.231 207 P CA -0.438 62.592 63.100 -0.115 0.000 0.790 207 P CB 0.411 31.979 31.700 -0.220 0.000 0.951 208 N N 0.188 118.815 118.700 -0.120 0.000 2.454 208 N HA 0.321 5.061 4.740 0.000 0.000 0.260 208 N C 1.231 176.677 175.510 -0.106 0.000 1.218 208 N CA 1.074 54.036 53.050 -0.147 0.000 0.904 208 N CB -0.271 38.147 38.487 -0.115 0.000 1.065 208 N HN 0.762 nan 8.380 nan 0.000 0.462 209 G N 0.543 109.286 108.800 -0.095 0.000 2.198 209 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 209 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 209 G C -0.389 174.488 174.900 -0.038 0.000 1.025 209 G CA 0.021 45.090 45.100 -0.052 0.000 0.769 209 G HN 0.442 nan 8.290 nan 0.000 0.507 210 V N 0.928 120.819 119.914 -0.037 0.000 2.378 210 V HA 0.459 4.579 4.120 0.000 0.000 0.288 210 V C -1.918 174.235 176.094 0.099 0.000 1.016 210 V CA -1.865 60.426 62.300 -0.015 0.000 0.840 210 V CB 2.098 33.825 31.823 -0.161 0.000 0.994 210 V HN 0.103 nan 8.190 nan 0.000 0.431 211 P HA 0.231 nan 4.420 nan 0.000 0.271 211 P C -0.891 176.510 177.300 0.168 0.000 1.220 211 P CA -0.234 62.919 63.100 0.089 0.000 0.768 211 P CB 0.672 32.377 31.700 0.008 0.000 0.848 212 L N 5.706 126.989 121.223 0.101 0.000 2.316 212 L HA 0.367 4.707 4.340 0.000 0.000 0.280 212 L C -1.089 175.730 176.870 -0.086 0.000 1.006 212 L CA -0.516 54.301 54.840 -0.038 0.000 0.836 212 L CB 1.340 43.372 42.059 -0.046 0.000 1.221 212 L HN 0.029 nan 8.230 nan 0.000 0.418 213 V N 5.979 125.727 119.914 -0.277 0.000 2.407 213 V HA 0.349 4.469 4.120 0.000 0.000 0.278 213 V C -0.674 175.152 176.094 -0.447 0.000 1.037 213 V CA -0.418 61.691 62.300 -0.317 0.000 0.900 213 V CB 0.990 32.516 31.823 -0.494 0.000 0.983 213 V HN 0.564 nan 8.190 nan 0.000 0.459 214 Y N 2.672 122.880 120.300 -0.154 0.000 2.331 214 Y HA 0.410 4.960 4.550 0.000 0.000 0.338 214 Y C 0.669 176.576 175.900 0.010 0.000 0.992 214 Y CA -0.464 57.596 58.100 -0.067 0.000 1.121 214 Y CB 1.463 39.903 38.460 -0.034 0.000 1.184 214 Y HN 0.614 nan 8.280 nan 0.000 0.469 215 E N 4.965 125.230 120.200 0.108 0.000 2.174 215 E HA 0.475 4.826 4.350 0.000 0.000 0.282 215 E C -1.141 175.585 176.600 0.210 0.000 0.992 215 E CA -0.477 56.026 56.400 0.172 0.000 0.803 215 E CB 1.404 31.193 29.700 0.150 0.000 1.090 215 E HN 0.497 nan 8.360 nan 0.000 0.396 216 L N 2.558 123.926 121.223 0.242 0.000 2.354 216 L HA 0.355 4.695 4.340 0.000 0.000 0.269 216 L C 0.085 177.091 176.870 0.226 0.000 1.005 216 L CA -1.171 53.825 54.840 0.260 0.000 0.819 216 L CB 1.434 43.693 42.059 0.333 0.000 1.311 216 L HN 0.590 nan 8.230 nan 0.000 0.423 217 D N -0.320 120.188 120.400 0.179 0.000 2.440 217 D HA -0.009 4.631 4.640 0.000 0.000 0.269 217 D C 0.801 177.218 176.300 0.195 0.000 1.249 217 D CA -0.423 53.650 54.000 0.121 0.000 1.055 217 D CB 0.543 41.390 40.800 0.079 0.000 1.104 217 D HN 0.654 nan 8.370 nan 0.000 0.561 218 E N -1.018 119.246 120.200 0.107 0.000 2.209 218 E HA -0.164 4.186 4.350 0.000 0.000 0.196 218 E C 1.013 177.746 176.600 0.221 0.000 0.993 218 E CA 0.973 57.477 56.400 0.174 0.000 0.819 218 E CB -0.026 29.716 29.700 0.070 0.000 0.745 218 E HN 0.387 nan 8.360 nan 0.000 0.477 219 S N -0.163 115.632 115.700 0.159 0.000 2.575 219 S HA 0.158 4.628 4.470 0.000 0.000 0.215 219 S C 0.744 175.435 174.600 0.151 0.000 0.966 219 S CA 0.101 58.379 58.200 0.130 0.000 0.911 219 S CB 0.152 63.404 63.200 0.086 0.000 0.780 219 S HN 0.387 nan 8.310 nan 0.000 0.514 220 L N 0.542 121.890 121.223 0.209 0.000 4.560 220 L HA -0.166 4.174 4.340 0.000 0.000 0.415 220 L C -0.381 176.587 176.870 0.164 0.000 1.123 220 L CA 0.080 55.058 54.840 0.230 0.000 0.991 220 L CB -2.475 39.745 42.059 0.267 0.000 2.127 220 L HN 0.217 nan 8.230 nan 0.000 0.765 221 T N 0.897 115.520 114.554 0.117 0.000 2.832 221 T HA 0.397 4.747 4.350 0.000 0.000 0.296 221 T C -2.130 172.627 174.700 0.095 0.000 0.968 221 T CA -1.049 61.086 62.100 0.058 0.000 1.107 221 T CB 1.201 70.093 68.868 0.039 0.000 0.916 221 T HN -0.092 nan 8.240 nan 0.000 0.517 222 P HA 0.189 nan 4.420 nan 0.000 0.264 222 P C 0.326 177.703 177.300 0.129 0.000 1.193 222 P CA 0.044 63.252 63.100 0.180 0.000 0.763 222 P CB 0.481 32.345 31.700 0.273 0.000 0.810 223 I N 2.728 123.374 120.570 0.127 0.000 2.556 223 I HA 0.062 4.232 4.170 0.000 0.000 0.251 223 I C 1.262 177.420 176.117 0.068 0.000 1.105 223 I CA 0.909 62.260 61.300 0.085 0.000 1.436 223 I CB -0.021 38.027 38.000 0.080 0.000 1.139 223 I HN 0.425 nan 8.210 nan 0.000 0.438 224 R N 0.643 121.183 120.500 0.067 0.000 2.728 224 R HA 0.413 4.753 4.340 0.000 0.000 0.274 224 R C -1.342 174.899 176.300 -0.098 0.000 1.030 224 R CA -0.820 55.279 56.100 -0.002 0.000 0.876 224 R CB 1.284 31.607 30.300 0.037 0.000 1.259 224 R HN 0.098 nan 8.270 nan 0.000 0.468 225 H N -0.684 118.209 119.070 -0.296 0.000 3.008 225 H HA 0.614 5.170 4.556 0.000 0.000 0.354 225 H C -1.547 173.573 175.328 -0.346 0.000 1.252 225 H CA -0.845 54.799 56.048 -0.673 0.000 1.117 225 H CB 2.133 31.058 29.762 -1.394 0.000 1.857 225 H HN 0.790 nan 8.280 nan 0.000 0.547 226 Y N -1.315 118.824 120.300 -0.268 0.000 2.565 226 Y HA 0.449 4.999 4.550 0.000 0.000 0.330 226 Y C -2.093 173.700 175.900 -0.179 0.000 1.150 226 Y CA -1.418 56.554 58.100 -0.213 0.000 1.055 226 Y CB 0.400 38.794 38.460 -0.110 0.000 1.337 226 Y HN 0.454 nan 8.280 nan 0.000 0.457 227 Y N 2.391 122.777 120.300 0.143 0.000 2.304 227 Y HA 0.507 5.057 4.550 0.000 0.000 0.327 227 Y C 0.353 176.339 175.900 0.143 0.000 1.209 227 Y CA -0.776 57.379 58.100 0.092 0.000 1.299 227 Y CB 0.847 39.343 38.460 0.061 0.000 1.249 227 Y HN 0.549 nan 8.280 nan 0.000 0.519 228 L N 2.426 123.804 121.223 0.259 0.000 2.375 228 L HA 0.640 4.980 4.340 0.000 0.000 0.271 228 L C 0.824 177.768 176.870 0.122 0.000 1.107 228 L CA 0.166 55.107 54.840 0.168 0.000 0.806 228 L CB 0.667 42.767 42.059 0.069 0.000 1.146 228 L HN 0.942 nan 8.230 nan 0.000 0.447 229 G N 2.383 111.237 108.800 0.090 0.000 2.341 229 G HA2 -0.156 3.804 3.960 0.000 0.000 0.196 229 G HA3 -0.156 3.804 3.960 0.000 0.000 0.196 229 G C -1.354 173.574 174.900 0.046 0.000 1.231 229 G CA -0.554 44.578 45.100 0.055 0.000 1.155 229 G HN 0.558 nan 8.290 nan 0.000 0.529 230 D N 0.000 120.415 120.400 0.025 0.000 6.856 230 D HA 0.000 4.640 4.640 0.000 0.000 0.175 230 D CA 0.000 54.010 54.000 0.016 0.000 0.868 230 D CB 0.000 40.803 40.800 0.005 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683