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 2ahj_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDGVHDLAGV QGFGKVPHTV NADIGPTFHA EWEHLPYSLM FAGVAELGAF DATA SEQUENCE SVDEVRYVVE RMEPRHYMMT PYYERYVIGV ATLMVEKGIL TQDELESLAG DATA SEQUENCE GPFPLSRPSE SEGRPAPVET TTFEVGQRVR VRDEYVPGHI RMPAYCRGRV DATA SEQUENCE GTISHRTTEK WPFPDAIGHG RNDAGEEPTY HVKFAAEELF GSDTDGGSVV DATA SEQUENCE VDLFEGYLEP AA 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 0.000 176.385 176.300 0.142 0.000 1.140 1 M CA 0.000 55.397 55.300 0.161 0.000 0.988 1 M CB 0.000 32.769 32.600 0.281 0.000 1.302 2 D N 3.894 124.341 120.400 0.079 0.000 2.801 2 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 2 D C 0.520 176.810 176.300 -0.017 0.000 1.128 2 D CA 0.376 54.382 54.000 0.010 0.000 1.003 2 D CB 0.351 41.179 40.800 0.046 0.000 1.110 2 D HN 0.705 nan 8.370 nan 0.000 0.477 3 G N -0.592 108.179 108.800 -0.048 0.000 2.535 3 G HA2 0.287 4.247 3.960 -0.000 0.000 0.303 3 G HA3 0.287 4.247 3.960 -0.000 0.000 0.303 3 G C 1.463 176.242 174.900 -0.202 0.000 1.237 3 G CA -0.550 44.528 45.100 -0.038 0.000 0.986 3 G HN 0.161 nan 8.290 nan 0.000 0.494 4 V N -1.298 118.516 119.914 -0.167 0.000 2.759 4 V HA -0.157 3.963 4.120 -0.000 0.000 0.256 4 V C 2.266 178.180 176.094 -0.300 0.000 1.080 4 V CA 2.176 64.365 62.300 -0.185 0.000 1.101 4 V CB -1.388 30.369 31.823 -0.109 0.000 0.698 4 V HN 0.857 nan 8.190 nan 0.000 0.477 5 H N 0.253 119.024 119.070 -0.499 0.000 2.489 5 H HA -0.099 4.457 4.556 -0.000 0.000 0.295 5 H C 0.661 175.950 175.328 -0.065 0.000 1.082 5 H CA 1.414 57.229 56.048 -0.388 0.000 1.295 5 H CB -0.412 29.141 29.762 -0.348 0.000 1.380 5 H HN 0.536 nan 8.280 nan 0.000 0.548 6 D N 0.879 120.906 120.400 -0.622 0.000 2.558 6 D HA 0.107 4.747 4.640 -0.000 0.000 0.221 6 D C 1.006 177.250 176.300 -0.093 0.000 1.143 6 D CA -0.229 53.564 54.000 -0.345 0.000 1.010 6 D CB -0.149 40.390 40.800 -0.436 0.000 1.068 6 D HN 0.317 nan 8.370 nan 0.000 0.511 7 L N 1.382 122.606 121.223 0.001 0.000 2.341 7 L HA 0.201 4.541 4.340 -0.000 0.000 0.214 7 L C 1.323 178.233 176.870 0.066 0.000 1.115 7 L CA 0.008 54.883 54.840 0.059 0.000 0.820 7 L CB -0.113 41.977 42.059 0.052 0.000 0.944 7 L HN 0.281 nan 8.230 nan 0.000 0.452 8 A N 0.222 123.087 122.820 0.076 0.000 2.524 8 A HA 0.375 4.695 4.320 -0.000 0.000 0.250 8 A C 1.370 178.975 177.584 0.034 0.000 1.078 8 A CA 0.725 52.774 52.037 0.020 0.000 0.761 8 A CB -0.388 18.632 19.000 0.034 0.000 1.012 8 A HN 0.567 nan 8.150 nan 0.000 0.500 9 G N 1.416 110.159 108.800 -0.096 0.000 2.195 9 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 9 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 9 G C 0.307 175.179 174.900 -0.047 0.000 0.984 9 G CA 0.038 45.035 45.100 -0.172 0.000 0.633 9 G HN 1.345 nan 8.290 nan 0.000 0.525 10 V N 1.501 121.443 119.914 0.047 0.000 2.715 10 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 10 V C 0.746 176.893 176.094 0.089 0.000 1.054 10 V CA 0.416 62.772 62.300 0.093 0.000 1.077 10 V CB 1.462 33.401 31.823 0.193 0.000 0.972 10 V HN 0.499 nan 8.190 nan 0.000 0.484 11 Q N 1.837 121.649 119.800 0.020 0.000 2.301 11 Q HA 0.647 4.987 4.340 -0.000 0.000 0.267 11 Q C 0.871 176.821 176.000 -0.083 0.000 1.035 11 Q CA 0.037 55.833 55.803 -0.011 0.000 0.856 11 Q CB 1.938 30.654 28.738 -0.037 0.000 1.337 11 Q HN 1.019 nan 8.270 nan 0.000 0.450 12 G N 0.669 109.421 108.800 -0.080 0.000 2.284 12 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.201 12 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.201 12 G C -0.410 174.376 174.900 -0.190 0.000 0.998 12 G CA -0.716 44.284 45.100 -0.167 0.000 0.651 12 G HN 0.434 nan 8.290 nan 0.000 0.489 13 F N 1.878 121.818 119.950 -0.018 0.000 2.410 13 F HA 0.577 5.104 4.527 -0.000 0.000 0.334 13 F C 1.566 177.357 175.800 -0.015 0.000 1.134 13 F CA 0.823 58.817 58.000 -0.011 0.000 1.227 13 F CB 0.975 39.969 39.000 -0.010 0.000 1.194 13 F HN 0.197 nan 8.300 nan 0.000 0.571 14 G N 1.400 110.320 108.800 0.201 0.000 2.582 14 G HA2 0.234 4.194 3.960 -0.000 0.000 0.232 14 G HA3 0.234 4.194 3.960 -0.000 0.000 0.232 14 G C -0.439 174.510 174.900 0.082 0.000 1.458 14 G CA -0.802 44.360 45.100 0.102 0.000 1.062 14 G HN 0.342 nan 8.290 nan 0.000 0.566 15 K N -0.134 120.295 120.400 0.049 0.000 2.469 15 K HA 0.110 4.430 4.320 -0.000 0.000 0.274 15 K C 0.134 176.750 176.600 0.026 0.000 0.983 15 K CA -0.137 56.169 56.287 0.031 0.000 0.974 15 K CB 1.131 33.645 32.500 0.022 0.000 0.913 15 K HN 0.086 nan 8.250 nan 0.000 0.493 16 V N 5.180 125.103 119.914 0.014 0.000 2.572 16 V HA 0.021 4.141 4.120 -0.000 0.000 0.291 16 V C -1.385 174.728 176.094 0.031 0.000 1.039 16 V CA -1.033 61.271 62.300 0.006 0.000 1.055 16 V CB 0.454 32.279 31.823 0.003 0.000 0.969 16 V HN 0.673 nan 8.190 nan 0.000 0.482 17 P HA 0.177 nan 4.420 nan 0.000 0.231 17 P C -0.589 176.778 177.300 0.112 0.000 1.756 17 P CA 0.385 63.511 63.100 0.043 0.000 0.990 17 P CB -0.232 31.478 31.700 0.017 0.000 1.973 18 H N -1.003 118.051 119.070 -0.026 0.000 3.121 18 H HA 0.414 4.970 4.556 -0.000 0.000 0.337 18 H C -1.165 174.151 175.328 -0.021 0.000 1.198 18 H CA -0.210 55.823 56.048 -0.025 0.000 1.274 18 H CB 1.275 31.019 29.762 -0.031 0.000 1.954 18 H HN -0.167 nan 8.280 nan 0.000 0.531 19 T N 3.512 117.812 114.554 -0.423 0.000 2.855 19 T HA 0.409 4.758 4.350 -0.000 0.000 0.281 19 T C -0.193 174.098 174.700 -0.682 0.000 1.007 19 T CA -0.398 61.485 62.100 -0.362 0.000 1.009 19 T CB 1.194 69.926 68.868 -0.226 0.000 0.983 19 T HN 0.632 nan 8.240 nan 0.000 0.455 20 V N 1.806 121.526 119.914 -0.323 0.000 2.694 20 V HA 0.155 4.275 4.120 -0.000 0.000 0.306 20 V C 0.662 176.649 176.094 -0.179 0.000 1.054 20 V CA -0.181 62.002 62.300 -0.195 0.000 1.161 20 V CB -0.969 30.823 31.823 -0.051 0.000 0.916 20 V HN 1.064 nan 8.190 nan 0.000 0.490 21 N N 0.787 119.450 118.700 -0.061 0.000 2.778 21 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 21 N C 0.499 175.991 175.510 -0.029 0.000 1.069 21 N CA 0.545 53.592 53.050 -0.005 0.000 0.831 21 N CB -0.898 37.581 38.487 -0.014 0.000 1.142 21 N HN 1.395 nan 8.380 nan 0.000 0.573 22 A N 0.857 123.600 122.820 -0.129 0.000 2.498 22 A HA 0.108 4.428 4.320 -0.000 0.000 0.239 22 A C 0.418 178.046 177.584 0.074 0.000 1.068 22 A CA 0.136 52.136 52.037 -0.062 0.000 0.766 22 A CB 0.357 19.279 19.000 -0.129 0.000 1.003 22 A HN 0.260 nan 8.150 nan 0.000 0.497 23 D N 1.679 122.106 120.400 0.045 0.000 2.401 23 D HA 0.112 4.752 4.640 -0.000 0.000 0.254 23 D C 1.080 177.431 176.300 0.086 0.000 1.192 23 D CA 0.113 54.147 54.000 0.056 0.000 0.885 23 D CB 0.415 41.234 40.800 0.033 0.000 1.147 23 D HN 0.470 nan 8.370 nan 0.000 0.478 24 I N 1.135 121.762 120.570 0.094 0.000 3.860 24 I HA 0.344 4.513 4.170 -0.000 0.000 0.319 24 I C 1.206 177.432 176.117 0.182 0.000 1.279 24 I CA -0.025 61.345 61.300 0.117 0.000 1.220 24 I CB -0.059 37.985 38.000 0.074 0.000 1.027 24 I HN 0.513 nan 8.210 nan 0.000 0.428 25 G N 2.436 111.302 108.800 0.110 0.000 2.542 25 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.235 25 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.235 25 G C -2.518 172.336 174.900 -0.076 0.000 1.286 25 G CA -0.191 44.964 45.100 0.092 0.000 0.904 25 G HN 0.372 nan 8.290 nan 0.000 0.577 26 P HA 0.355 nan 4.420 nan 0.000 0.278 26 P C 0.942 177.921 177.300 -0.535 0.000 1.258 26 P CA 0.522 63.419 63.100 -0.338 0.000 0.811 26 P CB 0.818 32.350 31.700 -0.281 0.000 1.063 27 T N 0.038 114.315 114.554 -0.462 0.000 2.652 27 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 27 T C 0.470 174.705 174.700 -0.775 0.000 1.039 27 T CA 1.609 63.323 62.100 -0.643 0.000 1.153 27 T CB -0.544 67.837 68.868 -0.813 0.000 0.863 27 T HN 0.313 nan 8.240 nan 0.000 0.428 28 F N 0.831 120.616 119.950 -0.276 0.000 2.411 28 F HA 0.375 4.902 4.527 -0.000 0.000 0.352 28 F C 1.152 176.759 175.800 -0.322 0.000 1.123 28 F CA -1.321 56.509 58.000 -0.282 0.000 1.044 28 F CB 0.831 39.671 39.000 -0.267 0.000 1.135 28 F HN 0.142 nan 8.300 nan 0.000 0.461 29 H N 1.658 120.740 119.070 0.021 0.000 2.539 29 H HA 0.531 5.087 4.556 -0.000 0.000 0.269 29 H C 0.188 175.477 175.328 -0.065 0.000 0.980 29 H CA 0.332 56.370 56.048 -0.017 0.000 1.152 29 H CB 0.530 30.288 29.762 -0.006 0.000 1.407 29 H HN 0.555 nan 8.280 nan 0.000 0.564 30 A N 0.812 123.574 122.820 -0.096 0.000 2.556 30 A HA 0.275 4.595 4.320 -0.000 0.000 0.294 30 A C 0.902 178.316 177.584 -0.284 0.000 1.091 30 A CA -0.634 51.288 52.037 -0.192 0.000 0.704 30 A CB 1.452 20.240 19.000 -0.353 0.000 1.300 30 A HN 0.308 nan 8.150 nan 0.000 0.406 31 E N 0.644 120.769 120.200 -0.125 0.000 2.482 31 E HA -0.098 4.252 4.350 -0.000 0.000 0.196 31 E C 0.656 177.268 176.600 0.021 0.000 1.047 31 E CA 0.940 57.321 56.400 -0.032 0.000 0.869 31 E CB -0.084 29.648 29.700 0.053 0.000 0.836 31 E HN 0.889 nan 8.360 nan 0.000 0.520 32 W N 1.010 122.277 121.300 -0.055 0.000 3.114 32 W HA 0.318 4.978 4.660 0.000 0.000 0.279 32 W C 0.725 177.019 176.519 -0.374 0.000 1.277 32 W CA -0.190 57.044 57.345 -0.186 0.000 1.630 32 W CB -0.136 29.244 29.460 -0.133 0.000 1.087 32 W HN -0.033 nan 8.180 nan 0.000 0.637 33 E N 1.142 120.741 120.200 -1.003 0.000 2.265 33 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 33 E C 2.153 177.971 176.600 -1.304 0.000 0.996 33 E CA 1.479 57.117 56.400 -1.271 0.000 0.832 33 E CB -0.355 28.649 29.700 -1.160 0.000 0.756 33 E HN 0.440 nan 8.360 nan 0.000 0.491 34 H N -0.103 118.180 119.070 -1.312 0.000 2.535 34 H HA 0.040 4.596 4.556 -0.000 0.000 0.273 34 H C 1.932 176.976 175.328 -0.474 0.000 0.983 34 H CA 0.359 55.649 56.048 -1.264 0.000 1.238 34 H CB -0.284 28.801 29.762 -1.129 0.000 1.412 34 H HN 0.176 nan 8.280 nan 0.000 0.562 35 L N 1.227 121.927 121.223 -0.873 0.000 2.093 35 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 35 L C -0.273 176.522 176.870 -0.124 0.000 1.085 35 L CA 0.903 55.480 54.840 -0.439 0.000 0.755 35 L CB -1.480 40.392 42.059 -0.312 0.000 0.904 35 L HN 0.275 nan 8.230 nan 0.000 0.435 36 P HA -0.207 nan 4.420 nan 0.000 0.215 36 P C 1.330 178.753 177.300 0.206 0.000 1.157 36 P CA 1.678 64.838 63.100 0.100 0.000 0.868 36 P CB -0.147 31.659 31.700 0.177 0.000 0.788 37 Y N 0.655 120.986 120.300 0.051 0.000 2.200 37 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 37 Y C 2.812 178.739 175.900 0.044 0.000 1.137 37 Y CA 0.314 58.415 58.100 0.003 0.000 1.163 37 Y CB -1.605 36.934 38.460 0.132 0.000 0.988 37 Y HN -0.029 nan 8.280 nan 0.000 0.518 38 S N 0.295 116.170 115.700 0.291 0.000 2.353 38 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 38 S C 2.206 176.938 174.600 0.219 0.000 1.035 38 S CA 1.359 59.727 58.200 0.279 0.000 1.025 38 S CB -0.713 62.598 63.200 0.185 0.000 0.902 38 S HN 0.350 nan 8.310 nan 0.000 0.440 39 L N 1.032 122.344 121.223 0.148 0.000 2.201 39 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 39 L C 2.544 179.516 176.870 0.170 0.000 1.105 39 L CA 0.874 55.797 54.840 0.138 0.000 0.775 39 L CB -0.473 41.653 42.059 0.110 0.000 0.913 39 L HN 0.385 nan 8.230 nan 0.000 0.440 40 M N -0.490 119.201 119.600 0.152 0.000 2.086 40 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 40 M C 2.153 178.486 176.300 0.056 0.000 1.067 40 M CA 2.040 57.430 55.300 0.150 0.000 1.116 40 M CB -0.115 32.477 32.600 -0.012 0.000 1.348 40 M HN 0.066 nan 8.290 nan 0.000 0.407 41 F N 0.737 120.765 119.950 0.129 0.000 2.216 41 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 41 F C 2.686 178.491 175.800 0.009 0.000 1.085 41 F CA 1.189 59.224 58.000 0.059 0.000 1.326 41 F CB -1.291 37.747 39.000 0.063 0.000 1.027 41 F HN 0.265 nan 8.300 nan 0.000 0.497 42 A N -0.011 122.924 122.820 0.191 0.000 1.930 42 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 42 A C 2.608 180.172 177.584 -0.033 0.000 1.175 42 A CA 1.628 53.714 52.037 0.080 0.000 0.627 42 A CB -1.485 17.562 19.000 0.078 0.000 0.815 42 A HN 0.379 nan 8.150 nan 0.000 0.443 43 G N -0.751 107.976 108.800 -0.121 0.000 2.408 43 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 43 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 43 G C 1.470 175.956 174.900 -0.689 0.000 1.150 43 G CA 1.265 46.047 45.100 -0.530 0.000 0.776 43 G HN 0.303 nan 8.290 nan 0.000 0.542 44 V N 0.997 120.663 119.914 -0.414 0.000 2.273 44 V HA 0.079 4.199 4.120 -0.000 0.000 0.242 44 V C 3.177 179.229 176.094 -0.070 0.000 1.035 44 V CA 2.005 64.171 62.300 -0.222 0.000 1.013 44 V CB -0.513 31.328 31.823 0.030 0.000 0.652 44 V HN 0.431 nan 8.190 nan 0.000 0.452 45 A N -0.826 122.011 122.820 0.028 0.000 1.935 45 A HA -0.034 4.285 4.320 -0.000 0.000 0.214 45 A C 2.139 179.721 177.584 -0.003 0.000 1.178 45 A CA 1.001 53.056 52.037 0.030 0.000 0.640 45 A CB -0.179 18.855 19.000 0.056 0.000 0.825 45 A HN 0.492 nan 8.150 nan 0.000 0.447 46 E N -0.236 119.957 120.200 -0.012 0.000 2.079 46 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 46 E C 1.761 178.340 176.600 -0.036 0.000 0.961 46 E CA 0.704 57.095 56.400 -0.015 0.000 0.823 46 E CB -0.471 29.229 29.700 -0.000 0.000 0.789 46 E HN 0.428 nan 8.360 nan 0.000 0.459 47 L N 0.016 121.198 121.223 -0.068 0.000 2.270 47 L HA 0.182 4.522 4.340 -0.000 0.000 0.210 47 L C 1.478 178.292 176.870 -0.093 0.000 1.104 47 L CA 1.116 55.910 54.840 -0.077 0.000 0.804 47 L CB -0.717 41.284 42.059 -0.097 0.000 0.937 47 L HN 0.307 nan 8.230 nan 0.000 0.450 48 G N -0.618 108.106 108.800 -0.127 0.000 2.249 48 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.273 48 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.273 48 G C 1.151 175.973 174.900 -0.132 0.000 1.036 48 G CA 0.652 45.687 45.100 -0.109 0.000 0.824 48 G HN 0.544 nan 8.290 nan 0.000 0.504 49 A N -1.066 121.599 122.820 -0.259 0.000 2.072 49 A HA 0.615 4.935 4.320 -0.000 0.000 0.216 49 A C 0.753 178.320 177.584 -0.028 0.000 1.156 49 A CA 1.651 53.591 52.037 -0.161 0.000 0.701 49 A CB -0.121 18.783 19.000 -0.160 0.000 0.816 49 A HN 1.723 nan 8.150 nan 0.000 0.458 50 F N -3.449 116.519 119.950 0.030 0.000 2.858 50 F HA 0.582 5.109 4.527 -0.000 0.000 0.319 50 F C -0.293 175.527 175.800 0.034 0.000 1.166 50 F CA -1.099 56.916 58.000 0.025 0.000 0.899 50 F CB 0.389 39.394 39.000 0.009 0.000 1.332 50 F HN -0.046 nan 8.300 nan 0.000 0.461 51 S N -0.299 115.605 115.700 0.341 0.000 2.722 51 S HA 0.592 5.062 4.470 -0.000 0.000 0.292 51 S C 0.390 175.145 174.600 0.258 0.000 1.135 51 S CA -0.250 58.086 58.200 0.226 0.000 1.003 51 S CB 1.606 64.896 63.200 0.150 0.000 1.067 51 S HN 0.730 nan 8.310 nan 0.000 0.546 52 V N 1.333 121.352 119.914 0.176 0.000 2.407 52 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 52 V C 1.887 178.016 176.094 0.058 0.000 1.055 52 V CA 2.399 64.769 62.300 0.117 0.000 1.049 52 V CB -1.276 30.605 31.823 0.097 0.000 0.662 52 V HN 0.882 nan 8.190 nan 0.000 0.455 53 D N -0.207 120.221 120.400 0.047 0.000 2.117 53 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 53 D C 2.167 178.361 176.300 -0.176 0.000 0.982 53 D CA 1.138 55.111 54.000 -0.045 0.000 0.828 53 D CB -0.190 40.615 40.800 0.008 0.000 0.967 53 D HN 0.509 nan 8.370 nan 0.000 0.464 54 E N 0.137 120.296 120.200 -0.068 0.000 2.209 54 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 54 E C 1.999 178.491 176.600 -0.179 0.000 0.993 54 E CA 0.522 56.860 56.400 -0.102 0.000 0.819 54 E CB 0.127 29.816 29.700 -0.017 0.000 0.745 54 E HN 0.154 nan 8.360 nan 0.000 0.477 55 V N 1.021 120.851 119.914 -0.140 0.000 2.379 55 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 55 V C 2.183 178.217 176.094 -0.100 0.000 1.044 55 V CA 1.582 63.793 62.300 -0.148 0.000 1.036 55 V CB -0.418 31.394 31.823 -0.018 0.000 0.664 55 V HN 0.204 nan 8.190 nan 0.000 0.453 56 R N -0.942 119.516 120.500 -0.070 0.000 2.091 56 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 56 R C 2.356 178.561 176.300 -0.158 0.000 1.136 56 R CA 2.093 58.162 56.100 -0.053 0.000 0.959 56 R CB -0.590 29.716 30.300 0.010 0.000 0.856 56 R HN 0.566 nan 8.270 nan 0.000 0.437 57 Y N 1.125 121.127 120.300 -0.497 0.000 2.200 57 Y HA -0.136 4.413 4.550 -0.000 0.000 0.290 57 Y C 2.200 177.921 175.900 -0.299 0.000 1.137 57 Y CA 0.695 58.526 58.100 -0.448 0.000 1.163 57 Y CB -0.618 37.490 38.460 -0.587 0.000 0.988 57 Y HN -0.195 nan 8.280 nan 0.000 0.518 58 V N -0.652 119.021 119.914 -0.401 0.000 2.392 58 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 58 V C 2.187 178.067 176.094 -0.356 0.000 1.059 58 V CA 2.050 64.086 62.300 -0.440 0.000 1.051 58 V CB -0.643 30.967 31.823 -0.356 0.000 0.658 58 V HN 0.328 nan 8.190 nan 0.000 0.455 59 V N -0.155 119.574 119.914 -0.309 0.000 2.453 59 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 59 V C 2.357 178.374 176.094 -0.128 0.000 1.048 59 V CA 2.153 64.287 62.300 -0.275 0.000 1.049 59 V CB -0.672 30.902 31.823 -0.415 0.000 0.672 59 V HN 0.641 nan 8.190 nan 0.000 0.457 60 E N 0.045 120.125 120.200 -0.200 0.000 2.204 60 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 60 E C 2.148 178.636 176.600 -0.188 0.000 0.990 60 E CA 0.799 57.046 56.400 -0.256 0.000 0.821 60 E CB -0.135 29.344 29.700 -0.368 0.000 0.750 60 E HN 0.544 nan 8.360 nan 0.000 0.477 61 R N 0.122 120.443 120.500 -0.298 0.000 2.313 61 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 61 R C 0.428 176.647 176.300 -0.134 0.000 0.958 61 R CA -0.094 55.846 56.100 -0.267 0.000 1.047 61 R CB -0.013 30.014 30.300 -0.456 0.000 0.955 61 R HN 0.164 nan 8.270 nan 0.000 0.481 62 M N 1.702 121.255 119.600 -0.078 0.000 2.251 62 M HA -0.045 4.435 4.480 -0.000 0.000 0.343 62 M C 0.793 177.130 176.300 0.061 0.000 1.245 62 M CA 0.551 55.848 55.300 -0.006 0.000 1.061 62 M CB 0.360 32.961 32.600 0.001 0.000 1.723 62 M HN -0.026 nan 8.290 nan 0.000 0.449 63 E N 4.690 124.955 120.200 0.109 0.000 2.568 63 E HA -0.087 4.263 4.350 -0.000 0.000 0.262 63 E C -1.950 174.733 176.600 0.139 0.000 0.961 63 E CA -0.848 55.616 56.400 0.108 0.000 0.945 63 E CB 0.721 30.487 29.700 0.110 0.000 0.924 63 E HN 0.367 nan 8.360 nan 0.000 0.467 64 P HA -0.129 nan 4.420 nan 0.000 0.216 64 P C 0.907 178.295 177.300 0.148 0.000 1.153 64 P CA 1.604 64.762 63.100 0.097 0.000 0.858 64 P CB 0.163 31.894 31.700 0.051 0.000 0.789 65 R N -2.143 118.432 120.500 0.125 0.000 2.090 65 R HA -0.088 4.252 4.340 -0.000 0.000 0.228 65 R C 2.493 178.899 176.300 0.177 0.000 1.110 65 R CA 0.940 57.115 56.100 0.124 0.000 0.973 65 R CB -0.966 29.379 30.300 0.075 0.000 0.869 65 R HN 0.395 nan 8.270 nan 0.000 0.440 66 H N -0.647 118.459 119.070 0.060 0.000 2.352 66 H HA -0.226 4.330 4.556 -0.000 0.000 0.299 66 H C 1.842 177.209 175.328 0.065 0.000 1.097 66 H CA 1.634 57.706 56.048 0.041 0.000 1.311 66 H CB 0.067 29.842 29.762 0.023 0.000 1.377 66 H HN 0.216 nan 8.280 nan 0.000 0.504 67 Y N 0.793 121.105 120.300 0.021 0.000 2.097 67 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 67 Y C 2.499 178.407 175.900 0.013 0.000 1.152 67 Y CA 1.862 59.937 58.100 -0.042 0.000 1.136 67 Y CB -0.208 38.249 38.460 -0.005 0.000 0.975 67 Y HN 0.214 nan 8.280 nan 0.000 0.498 68 M N 0.008 119.792 119.600 0.307 0.000 2.213 68 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 68 M C 2.131 178.504 176.300 0.120 0.000 1.062 68 M CA 1.955 57.400 55.300 0.241 0.000 1.105 68 M CB -1.188 31.544 32.600 0.219 0.000 1.385 68 M HN 0.639 nan 8.290 nan 0.000 0.417 69 M N -2.224 117.432 119.600 0.093 0.000 2.509 69 M HA 0.145 4.625 4.480 -0.000 0.000 0.250 69 M C -0.085 176.230 176.300 0.026 0.000 1.132 69 M CA 0.456 55.797 55.300 0.069 0.000 1.080 69 M CB -0.303 32.348 32.600 0.085 0.000 1.408 69 M HN -0.197 nan 8.290 nan 0.000 0.484 70 T N 3.801 118.327 114.554 -0.047 0.000 2.743 70 T HA 0.441 4.791 4.350 -0.000 0.000 0.293 70 T C -2.423 172.219 174.700 -0.096 0.000 0.945 70 T CA -1.071 60.971 62.100 -0.096 0.000 1.030 70 T CB 0.905 69.636 68.868 -0.229 0.000 0.912 70 T HN 0.128 nan 8.240 nan 0.000 0.483 71 P HA -0.008 nan 4.420 nan 0.000 0.266 71 P C 0.447 177.777 177.300 0.051 0.000 1.193 71 P CA -0.281 62.855 63.100 0.059 0.000 0.770 71 P CB 0.473 32.262 31.700 0.148 0.000 0.836 72 Y N 2.641 122.921 120.300 -0.033 0.000 2.030 72 Y HA -0.359 4.191 4.550 -0.000 0.000 0.272 72 Y C 1.839 177.796 175.900 0.094 0.000 1.185 72 Y CA 1.981 60.056 58.100 -0.042 0.000 1.120 72 Y CB -1.001 37.351 38.460 -0.180 0.000 0.955 72 Y HN 0.337 nan 8.280 nan 0.000 0.495 73 Y N 0.327 120.766 120.300 0.231 0.000 2.352 73 Y HA -0.144 4.406 4.550 -0.000 0.000 0.292 73 Y C 2.625 178.663 175.900 0.229 0.000 1.136 73 Y CA 1.582 59.788 58.100 0.176 0.000 1.227 73 Y CB -0.640 37.902 38.460 0.136 0.000 0.991 73 Y HN 0.358 nan 8.280 nan 0.000 0.545 74 E N 0.361 120.783 120.200 0.370 0.000 2.150 74 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 74 E C 2.084 178.642 176.600 -0.070 0.000 0.985 74 E CA 0.767 57.238 56.400 0.119 0.000 0.814 74 E CB 0.041 29.755 29.700 0.024 0.000 0.752 74 E HN 0.404 nan 8.360 nan 0.000 0.466 75 R N -0.696 119.679 120.500 -0.208 0.000 2.120 75 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 75 R C 1.930 177.910 176.300 -0.534 0.000 1.123 75 R CA 1.404 57.236 56.100 -0.447 0.000 0.975 75 R CB -0.238 29.661 30.300 -0.669 0.000 0.866 75 R HN 0.342 nan 8.270 nan 0.000 0.446 76 Y N -0.185 120.001 120.300 -0.190 0.000 2.395 76 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 76 Y C 2.343 178.232 175.900 -0.018 0.000 1.123 76 Y CA 0.464 58.503 58.100 -0.101 0.000 1.227 76 Y CB -0.184 38.238 38.460 -0.063 0.000 1.012 76 Y HN -0.207 nan 8.280 nan 0.000 0.552 77 V N 0.347 120.326 119.914 0.108 0.000 2.255 77 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 77 V C 2.164 178.330 176.094 0.120 0.000 1.051 77 V CA 2.092 64.459 62.300 0.111 0.000 1.018 77 V CB -0.669 31.180 31.823 0.042 0.000 0.641 77 V HN 0.360 nan 8.190 nan 0.000 0.445 78 I N 0.565 121.167 120.570 0.054 0.000 2.226 78 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 78 I C 2.561 178.647 176.117 -0.052 0.000 1.100 78 I CA 1.701 63.055 61.300 0.090 0.000 1.374 78 I CB -0.930 37.040 38.000 -0.050 0.000 1.057 78 I HN 0.411 nan 8.210 nan 0.000 0.413 79 G N 0.494 109.197 108.800 -0.161 0.000 2.453 79 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 79 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 79 G C 1.698 176.476 174.900 -0.204 0.000 1.201 79 G CA 0.906 45.870 45.100 -0.227 0.000 0.784 79 G HN 0.228 nan 8.290 nan 0.000 0.545 80 V N 1.721 121.560 119.914 -0.125 0.000 2.407 80 V HA -0.141 3.979 4.120 -0.000 0.000 0.248 80 V C 3.331 179.360 176.094 -0.110 0.000 1.055 80 V CA 1.983 64.212 62.300 -0.118 0.000 1.049 80 V CB -0.870 30.978 31.823 0.042 0.000 0.662 80 V HN 0.486 nan 8.190 nan 0.000 0.455 81 A N -0.149 122.614 122.820 -0.095 0.000 1.902 81 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 81 A C 2.406 179.856 177.584 -0.223 0.000 1.181 81 A CA 2.509 54.426 52.037 -0.200 0.000 0.623 81 A CB -0.933 17.825 19.000 -0.404 0.000 0.818 81 A HN 0.511 nan 8.150 nan 0.000 0.443 82 T N 0.471 114.908 114.554 -0.195 0.000 2.746 82 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 82 T C 1.811 176.404 174.700 -0.178 0.000 1.039 82 T CA 1.434 63.426 62.100 -0.180 0.000 1.142 82 T CB -0.364 68.401 68.868 -0.171 0.000 0.866 82 T HN 0.367 nan 8.240 nan 0.000 0.444 83 L N 0.284 121.364 121.223 -0.238 0.000 2.093 83 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 83 L C 2.748 179.569 176.870 -0.081 0.000 1.085 83 L CA 0.831 55.518 54.840 -0.255 0.000 0.755 83 L CB -0.526 41.150 42.059 -0.639 0.000 0.904 83 L HN 0.248 nan 8.230 nan 0.000 0.435 84 M N -0.756 118.821 119.600 -0.039 0.000 2.117 84 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 84 M C 2.363 178.653 176.300 -0.017 0.000 1.065 84 M CA 1.482 56.804 55.300 0.037 0.000 1.114 84 M CB -0.993 31.618 32.600 0.019 0.000 1.361 84 M HN 0.098 nan 8.290 nan 0.000 0.408 85 V N 0.195 120.064 119.914 -0.075 0.000 2.358 85 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 85 V C 2.139 178.205 176.094 -0.048 0.000 1.047 85 V CA 1.612 63.866 62.300 -0.077 0.000 1.035 85 V CB -0.739 31.013 31.823 -0.119 0.000 0.658 85 V HN 0.480 nan 8.190 nan 0.000 0.452 86 E N -0.164 120.006 120.200 -0.051 0.000 2.204 86 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 86 E C 1.797 178.398 176.600 0.002 0.000 0.989 86 E CA 0.549 56.931 56.400 -0.030 0.000 0.824 86 E CB -0.027 29.645 29.700 -0.045 0.000 0.756 86 E HN 0.398 nan 8.360 nan 0.000 0.477 87 K N -0.327 120.087 120.400 0.023 0.000 2.487 87 K HA 0.056 4.376 4.320 -0.000 0.000 0.192 87 K C 1.073 177.693 176.600 0.034 0.000 1.027 87 K CA 0.678 56.996 56.287 0.053 0.000 1.054 87 K CB 0.571 33.137 32.500 0.111 0.000 0.824 87 K HN 0.265 nan 8.250 nan 0.000 0.510 88 G N 1.640 110.449 108.800 0.014 0.000 2.143 88 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 88 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 88 G C 0.856 175.761 174.900 0.007 0.000 0.991 88 G CA 0.436 45.540 45.100 0.007 0.000 0.689 88 G HN 0.367 nan 8.290 nan 0.000 0.522 89 I N -0.727 119.851 120.570 0.013 0.000 2.480 89 I HA 0.251 4.421 4.170 -0.000 0.000 0.251 89 I C 1.433 177.548 176.117 -0.005 0.000 1.124 89 I CA 0.947 62.254 61.300 0.013 0.000 1.444 89 I CB -0.048 37.972 38.000 0.034 0.000 1.098 89 I HN 0.141 nan 8.210 nan 0.000 0.428 90 L N -0.732 120.478 121.223 -0.022 0.000 2.303 90 L HA 0.453 4.793 4.340 -0.000 0.000 0.256 90 L C -0.325 176.511 176.870 -0.057 0.000 1.034 90 L CA -0.741 54.073 54.840 -0.044 0.000 0.832 90 L CB 2.155 44.173 42.059 -0.070 0.000 1.403 90 L HN 0.008 nan 8.230 nan 0.000 0.419 91 T N -3.474 111.042 114.554 -0.064 0.000 2.912 91 T HA 0.225 4.575 4.350 -0.000 0.000 0.288 91 T C 0.279 174.923 174.700 -0.093 0.000 1.030 91 T CA -0.649 61.413 62.100 -0.063 0.000 1.020 91 T CB 2.123 70.968 68.868 -0.039 0.000 1.056 91 T HN 0.680 nan 8.240 nan 0.000 0.480 92 Q N 0.141 119.884 119.800 -0.095 0.000 2.224 92 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 92 Q C 1.054 177.016 176.000 -0.063 0.000 0.970 92 Q CA 1.589 57.325 55.803 -0.112 0.000 0.865 92 Q CB -0.049 28.640 28.738 -0.081 0.000 0.922 92 Q HN 0.724 nan 8.270 nan 0.000 0.445 93 D N 0.696 121.072 120.400 -0.039 0.000 2.117 93 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 93 D C 1.697 177.988 176.300 -0.014 0.000 0.982 93 D CA 1.615 55.604 54.000 -0.018 0.000 0.828 93 D CB -0.183 40.609 40.800 -0.014 0.000 0.967 93 D HN 0.626 nan 8.370 nan 0.000 0.464 94 E N 0.951 121.136 120.200 -0.025 0.000 2.150 94 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 94 E C 2.307 178.901 176.600 -0.010 0.000 0.985 94 E CA 0.507 56.898 56.400 -0.015 0.000 0.814 94 E CB -0.516 29.172 29.700 -0.020 0.000 0.752 94 E HN 0.248 nan 8.360 nan 0.000 0.466 95 L N 0.905 122.102 121.223 -0.043 0.000 2.093 95 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 95 L C 2.521 179.467 176.870 0.126 0.000 1.085 95 L CA 1.504 56.338 54.840 -0.010 0.000 0.755 95 L CB -0.311 41.586 42.059 -0.269 0.000 0.904 95 L HN 0.160 nan 8.230 nan 0.000 0.435 96 E N -0.735 119.521 120.200 0.093 0.000 2.106 96 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 96 E C 2.364 178.999 176.600 0.059 0.000 0.984 96 E CA 1.131 57.593 56.400 0.103 0.000 0.806 96 E CB 0.027 29.766 29.700 0.066 0.000 0.750 96 E HN 0.265 nan 8.360 nan 0.000 0.458 97 S N 0.635 116.357 115.700 0.037 0.000 2.353 97 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 97 S C 1.938 176.554 174.600 0.027 0.000 1.035 97 S CA 0.921 59.134 58.200 0.023 0.000 1.025 97 S CB -0.118 63.090 63.200 0.014 0.000 0.902 97 S HN 0.172 nan 8.310 nan 0.000 0.440 98 L N 0.647 121.892 121.223 0.037 0.000 2.141 98 L HA -0.034 4.305 4.340 -0.000 0.000 0.209 98 L C 2.607 179.498 176.870 0.036 0.000 1.094 98 L CA 1.112 55.973 54.840 0.035 0.000 0.763 98 L CB -0.512 41.572 42.059 0.042 0.000 0.908 98 L HN 0.316 nan 8.230 nan 0.000 0.437 99 A N -0.270 122.585 122.820 0.058 0.000 2.067 99 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 99 A C 1.787 179.365 177.584 -0.010 0.000 1.156 99 A CA 0.844 52.892 52.037 0.019 0.000 0.683 99 A CB -0.530 18.490 19.000 0.034 0.000 0.808 99 A HN 0.499 nan 8.150 nan 0.000 0.455 100 G N -2.017 106.787 108.800 0.006 0.000 2.221 100 G HA2 0.248 4.208 3.960 -0.000 0.000 0.265 100 G HA3 0.248 4.208 3.960 -0.000 0.000 0.265 100 G C 0.602 175.493 174.900 -0.014 0.000 1.041 100 G CA 0.581 45.678 45.100 -0.004 0.000 0.807 100 G HN 1.916 nan 8.290 nan 0.000 0.502 101 G N -1.545 107.250 108.800 -0.008 0.000 2.451 101 G HA2 0.713 4.673 3.960 -0.000 0.000 0.292 101 G HA3 0.713 4.673 3.960 -0.000 0.000 0.292 101 G C -3.215 171.685 174.900 -0.000 0.000 1.427 101 G CA -0.220 44.867 45.100 -0.021 0.000 0.792 101 G HN 0.285 nan 8.290 nan 0.000 0.498 102 P HA 0.308 nan 4.420 nan 0.000 0.265 102 P C -1.002 176.325 177.300 0.044 0.000 1.193 102 P CA 0.007 63.117 63.100 0.017 0.000 0.765 102 P CB 0.376 32.068 31.700 -0.013 0.000 0.823 103 F N 5.482 125.407 119.950 -0.042 0.000 2.449 103 F HA 0.344 4.871 4.527 -0.000 0.000 0.329 103 F C -2.276 173.508 175.800 -0.027 0.000 1.245 103 F CA -3.291 54.685 58.000 -0.039 0.000 1.193 103 F CB 0.460 39.434 39.000 -0.044 0.000 1.425 103 F HN 0.148 nan 8.300 nan 0.000 0.544 104 P HA 0.136 nan 4.420 nan 0.000 0.268 104 P C -0.403 177.034 177.300 0.229 0.000 1.205 104 P CA 0.232 63.415 63.100 0.138 0.000 0.771 104 P CB 1.705 33.408 31.700 0.005 0.000 0.858 105 L N 1.009 122.309 121.223 0.129 0.000 2.341 105 L HA 0.391 4.731 4.340 -0.000 0.000 0.267 105 L C 1.202 178.104 176.870 0.054 0.000 1.022 105 L CA -1.067 53.821 54.840 0.079 0.000 0.844 105 L CB 0.862 42.909 42.059 -0.020 0.000 1.436 105 L HN 0.316 nan 8.230 nan 0.000 0.483 106 S N -0.499 115.184 115.700 -0.028 0.000 2.600 106 S HA 0.273 4.743 4.470 -0.000 0.000 0.265 106 S C 0.005 174.570 174.600 -0.059 0.000 1.325 106 S CA -0.540 57.624 58.200 -0.061 0.000 1.002 106 S CB 0.529 63.637 63.200 -0.154 0.000 0.921 106 S HN 0.341 nan 8.310 nan 0.000 0.554 107 R N 1.270 121.733 120.500 -0.061 0.000 2.582 107 R HA 0.286 4.626 4.340 -0.000 0.000 0.271 107 R C -2.441 173.809 176.300 -0.083 0.000 1.078 107 R CA -1.534 54.536 56.100 -0.050 0.000 1.127 107 R CB -0.243 30.039 30.300 -0.030 0.000 1.038 107 R HN 0.374 nan 8.270 nan 0.000 0.500 108 P HA -0.040 nan 4.420 nan 0.000 0.269 108 P C -0.506 176.769 177.300 -0.040 0.000 1.215 108 P CA -0.038 63.033 63.100 -0.049 0.000 0.780 108 P CB 0.673 32.363 31.700 -0.016 0.000 0.898 109 S N 0.771 116.460 115.700 -0.019 0.000 2.549 109 S HA 0.020 4.490 4.470 -0.000 0.000 0.283 109 S C 0.628 175.299 174.600 0.119 0.000 1.320 109 S CA -0.066 58.182 58.200 0.080 0.000 1.058 109 S CB -0.226 63.101 63.200 0.211 0.000 0.882 109 S HN 0.349 nan 8.310 nan 0.000 0.498 110 E N 2.035 122.328 120.200 0.154 0.000 2.501 110 E HA 0.191 4.541 4.350 -0.000 0.000 0.200 110 E C -0.439 176.244 176.600 0.139 0.000 1.016 110 E CA -0.199 56.274 56.400 0.121 0.000 0.921 110 E CB 0.783 30.540 29.700 0.095 0.000 1.034 110 E HN 0.396 nan 8.360 nan 0.000 0.468 111 S N -0.264 115.559 115.700 0.204 0.000 2.540 111 S HA 0.193 4.663 4.470 -0.000 0.000 0.275 111 S C -0.016 174.649 174.600 0.109 0.000 1.123 111 S CA -0.630 57.647 58.200 0.128 0.000 0.907 111 S CB 1.483 64.755 63.200 0.120 0.000 1.081 111 S HN 0.076 nan 8.310 nan 0.000 0.476 112 E N 1.874 122.057 120.200 -0.028 0.000 2.489 112 E HA 0.312 4.662 4.350 -0.000 0.000 0.193 112 E C 1.015 177.392 176.600 -0.371 0.000 1.057 112 E CA 0.393 56.758 56.400 -0.058 0.000 0.866 112 E CB 0.215 29.902 29.700 -0.022 0.000 0.916 112 E HN 0.986 nan 8.360 nan 0.000 0.500 113 G N 2.077 110.443 108.800 -0.723 0.000 2.627 113 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.214 113 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.214 113 G C -0.708 173.998 174.900 -0.323 0.000 1.331 113 G CA -0.375 44.145 45.100 -0.967 0.000 0.891 113 G HN 0.274 nan 8.290 nan 0.000 0.539 114 R N -0.782 119.620 120.500 -0.163 0.000 2.740 114 R HA 0.762 5.102 4.340 -0.000 0.000 0.273 114 R C -2.960 173.395 176.300 0.091 0.000 0.998 114 R CA -1.695 54.400 56.100 -0.007 0.000 0.900 114 R CB 2.510 32.841 30.300 0.051 0.000 1.223 114 R HN 0.585 nan 8.270 nan 0.000 0.466 115 P HA 0.063 nan 4.420 nan 0.000 0.272 115 P C -0.510 176.835 177.300 0.075 0.000 1.240 115 P CA -0.297 62.852 63.100 0.082 0.000 0.791 115 P CB 0.640 32.355 31.700 0.025 0.000 0.978 116 A N 2.365 125.172 122.820 -0.021 0.000 2.450 116 A HA 0.348 4.668 4.320 -0.000 0.000 0.255 116 A C -1.950 175.431 177.584 -0.338 0.000 1.096 116 A CA -1.230 50.564 52.037 -0.405 0.000 0.778 116 A CB -1.542 17.311 19.000 -0.245 0.000 1.031 116 A HN 0.387 nan 8.150 nan 0.000 0.494 117 P HA 0.076 nan 4.420 nan 0.000 0.255 117 P C 0.889 178.092 177.300 -0.162 0.000 1.161 117 P CA 0.870 63.831 63.100 -0.232 0.000 0.768 117 P CB 0.206 31.772 31.700 -0.224 0.000 0.746 118 V N 1.383 121.240 119.914 -0.096 0.000 2.913 118 V HA 0.034 4.154 4.120 -0.000 0.000 0.260 118 V C 1.083 177.141 176.094 -0.060 0.000 1.098 118 V CA 2.348 64.607 62.300 -0.068 0.000 1.121 118 V CB -1.181 30.616 31.823 -0.044 0.000 0.714 118 V HN 0.549 nan 8.190 nan 0.000 0.487 119 E N 0.337 120.501 120.200 -0.060 0.000 2.281 119 E HA 0.620 4.970 4.350 -0.000 0.000 0.266 119 E C -0.314 176.255 176.600 -0.052 0.000 0.893 119 E CA 0.015 56.384 56.400 -0.051 0.000 0.798 119 E CB 0.827 30.503 29.700 -0.040 0.000 1.245 119 E HN 0.801 nan 8.360 nan 0.000 0.410 120 T N -1.976 112.544 114.554 -0.058 0.000 2.858 120 T HA 0.823 5.173 4.350 -0.000 0.000 0.285 120 T C 0.195 174.822 174.700 -0.122 0.000 1.052 120 T CA -0.590 61.479 62.100 -0.052 0.000 1.009 120 T CB 1.757 70.612 68.868 -0.021 0.000 1.241 120 T HN 0.364 nan 8.240 nan 0.000 0.542 121 T N 1.759 116.173 114.554 -0.234 0.000 2.823 121 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 121 T C -0.251 174.016 174.700 -0.722 0.000 0.998 121 T CA -0.544 61.227 62.100 -0.547 0.000 0.994 121 T CB 1.242 69.595 68.868 -0.859 0.000 0.960 121 T HN 0.708 nan 8.240 nan 0.000 0.448 122 T N 4.255 118.528 114.554 -0.467 0.000 2.779 122 T HA 0.400 4.749 4.350 -0.000 0.000 0.296 122 T C -0.220 174.205 174.700 -0.460 0.000 0.938 122 T CA -0.052 61.894 62.100 -0.257 0.000 1.119 122 T CB -0.298 68.512 68.868 -0.097 0.000 0.891 122 T HN 0.283 nan 8.240 nan 0.000 0.526 123 F N 1.536 121.484 119.950 -0.003 0.000 2.411 123 F HA 0.548 5.075 4.527 -0.000 0.000 0.324 123 F C 1.018 176.869 175.800 0.085 0.000 1.086 123 F CA -1.102 56.844 58.000 -0.091 0.000 1.028 123 F CB 0.940 39.695 39.000 -0.408 0.000 1.284 123 F HN 0.309 nan 8.300 nan 0.000 0.501 124 E N 0.061 120.394 120.200 0.223 0.000 2.299 124 E HA 0.387 4.737 4.350 -0.000 0.000 0.265 124 E C -1.027 175.648 176.600 0.125 0.000 0.911 124 E CA -0.917 55.569 56.400 0.145 0.000 0.789 124 E CB 2.469 32.214 29.700 0.074 0.000 1.246 124 E HN 0.190 nan 8.360 nan 0.000 0.427 125 V N 1.246 121.210 119.914 0.083 0.000 2.599 125 V HA 0.270 4.390 4.120 -0.000 0.000 0.300 125 V C 1.421 177.540 176.094 0.041 0.000 1.034 125 V CA 1.954 64.290 62.300 0.059 0.000 1.115 125 V CB 0.457 32.299 31.823 0.032 0.000 0.934 125 V HN 1.033 nan 8.190 nan 0.000 0.485 126 G N 3.476 112.293 108.800 0.029 0.000 2.254 126 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.225 126 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.225 126 G C 0.365 175.268 174.900 0.005 0.000 1.003 126 G CA 0.287 45.396 45.100 0.015 0.000 0.622 126 G HN 0.750 nan 8.290 nan 0.000 0.507 127 Q N 1.361 121.169 119.800 0.014 0.000 2.314 127 Q HA 0.493 4.833 4.340 -0.000 0.000 0.258 127 Q C 0.449 176.419 176.000 -0.050 0.000 0.954 127 Q CA -0.444 55.361 55.803 0.005 0.000 0.890 127 Q CB 0.378 29.148 28.738 0.054 0.000 1.210 127 Q HN 0.469 nan 8.270 nan 0.000 0.410 128 R N 1.968 122.434 120.500 -0.056 0.000 2.438 128 R HA 0.315 4.655 4.340 -0.000 0.000 0.287 128 R C -0.406 175.812 176.300 -0.138 0.000 1.077 128 R CA -0.267 55.775 56.100 -0.097 0.000 1.034 128 R CB 0.868 31.131 30.300 -0.062 0.000 0.993 128 R HN 0.530 nan 8.270 nan 0.000 0.459 129 V N -0.290 119.496 119.914 -0.213 0.000 3.078 129 V HA 0.627 4.747 4.120 -0.000 0.000 0.311 129 V C -0.569 175.420 176.094 -0.175 0.000 1.138 129 V CA -1.248 60.877 62.300 -0.292 0.000 1.007 129 V CB 2.171 33.637 31.823 -0.596 0.000 1.045 129 V HN 0.758 nan 8.190 nan 0.000 0.432 130 R N 1.215 121.636 120.500 -0.132 0.000 2.589 130 R HA 0.773 5.113 4.340 -0.000 0.000 0.293 130 R C -1.423 174.858 176.300 -0.032 0.000 0.963 130 R CA -0.627 55.452 56.100 -0.035 0.000 0.905 130 R CB 2.181 32.474 30.300 -0.011 0.000 1.144 130 R HN 0.754 nan 8.270 nan 0.000 0.459 131 V N 4.792 124.726 119.914 0.033 0.000 2.455 131 V HA 0.192 4.312 4.120 -0.000 0.000 0.273 131 V C 0.472 176.567 176.094 0.001 0.000 1.045 131 V CA -0.425 61.895 62.300 0.033 0.000 0.976 131 V CB 0.876 32.718 31.823 0.032 0.000 0.993 131 V HN 0.730 nan 8.190 nan 0.000 0.475 132 R N 3.018 123.533 120.500 0.026 0.000 2.494 132 R HA -0.051 4.289 4.340 -0.000 0.000 0.291 132 R C 0.318 176.594 176.300 -0.040 0.000 0.953 132 R CA 0.223 56.335 56.100 0.020 0.000 1.098 132 R CB -0.239 30.101 30.300 0.066 0.000 0.911 132 R HN 0.735 nan 8.270 nan 0.000 0.407 133 D N 4.076 124.461 120.400 -0.026 0.000 2.545 133 D HA -0.004 4.636 4.640 -0.000 0.000 0.227 133 D C -0.647 175.628 176.300 -0.042 0.000 1.150 133 D CA -0.048 53.921 54.000 -0.052 0.000 1.046 133 D CB -0.024 40.785 40.800 0.015 0.000 1.098 133 D HN 0.561 nan 8.370 nan 0.000 0.502 134 E N 0.968 121.073 120.200 -0.158 0.000 2.369 134 E HA 0.364 4.714 4.350 -0.000 0.000 0.270 134 E C -1.209 175.212 176.600 -0.298 0.000 0.909 134 E CA -1.094 55.268 56.400 -0.065 0.000 0.775 134 E CB 0.968 30.671 29.700 0.004 0.000 1.270 134 E HN 0.086 nan 8.360 nan 0.000 0.445 135 Y N 0.688 120.974 120.300 -0.023 0.000 2.345 135 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 135 Y C -0.730 175.158 175.900 -0.019 0.000 0.959 135 Y CA -0.818 57.265 58.100 -0.028 0.000 1.204 135 Y CB 2.013 40.462 38.460 -0.018 0.000 1.135 135 Y HN 0.298 nan 8.280 nan 0.000 0.477 136 V N 6.505 126.435 119.914 0.027 0.000 2.357 136 V HA 0.238 4.358 4.120 -0.000 0.000 0.284 136 V C -1.557 174.561 176.094 0.041 0.000 1.018 136 V CA -1.505 60.806 62.300 0.018 0.000 0.841 136 V CB 1.761 33.557 31.823 -0.045 0.000 0.991 136 V HN 0.620 nan 8.190 nan 0.000 0.437 137 P HA 0.006 nan 4.420 nan 0.000 0.219 137 P C 0.879 178.256 177.300 0.127 0.000 1.150 137 P CA 0.885 64.041 63.100 0.095 0.000 0.814 137 P CB 0.533 32.286 31.700 0.088 0.000 0.787 138 G N -0.664 108.188 108.800 0.087 0.000 2.582 138 G HA2 0.072 4.032 3.960 -0.000 0.000 0.232 138 G HA3 0.072 4.032 3.960 -0.000 0.000 0.232 138 G C -0.746 174.162 174.900 0.013 0.000 1.458 138 G CA -0.231 44.952 45.100 0.139 0.000 1.062 138 G HN 0.203 nan 8.290 nan 0.000 0.566 139 H N -0.854 118.023 119.070 -0.321 0.000 2.848 139 H HA 0.498 5.054 4.556 -0.000 0.000 0.341 139 H C -0.313 174.913 175.328 -0.169 0.000 1.060 139 H CA 0.200 56.042 56.048 -0.342 0.000 1.444 139 H CB 0.446 29.841 29.762 -0.611 0.000 1.446 139 H HN 0.349 nan 8.280 nan 0.000 0.583 140 I N 4.335 124.576 120.570 -0.549 0.000 2.827 140 I HA 0.309 4.479 4.170 -0.000 0.000 0.298 140 I C -0.807 175.015 176.117 -0.492 0.000 1.235 140 I CA -1.000 60.017 61.300 -0.472 0.000 1.021 140 I CB 1.403 39.188 38.000 -0.358 0.000 1.259 140 I HN 0.530 nan 8.210 nan 0.000 0.427 141 R N 7.169 127.495 120.500 -0.289 0.000 3.585 141 R HA 0.365 4.705 4.340 -0.000 0.000 0.324 141 R C -0.761 175.499 176.300 -0.066 0.000 1.372 141 R CA -0.130 55.916 56.100 -0.090 0.000 1.291 141 R CB 0.084 30.463 30.300 0.131 0.000 1.470 141 R HN 0.573 nan 8.270 nan 0.000 0.633 142 M N 2.059 121.468 119.600 -0.318 0.000 2.085 142 M HA 0.397 4.877 4.480 -0.000 0.000 0.309 142 M C -2.583 173.541 176.300 -0.293 0.000 0.947 142 M CA -1.796 53.288 55.300 -0.361 0.000 0.918 142 M CB 2.162 34.382 32.600 -0.634 0.000 1.504 142 M HN -0.135 nan 8.290 nan 0.000 0.420 143 P HA 0.164 nan 4.420 nan 0.000 0.268 143 P C 0.211 177.285 177.300 -0.377 0.000 1.204 143 P CA 0.021 62.961 63.100 -0.267 0.000 0.768 143 P CB 0.618 32.178 31.700 -0.234 0.000 0.842 144 A N 3.524 126.219 122.820 -0.209 0.000 1.986 144 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 144 A C 1.855 179.327 177.584 -0.186 0.000 1.171 144 A CA 1.916 53.840 52.037 -0.187 0.000 0.640 144 A CB -1.800 17.155 19.000 -0.077 0.000 0.811 144 A HN 0.760 nan 8.150 nan 0.000 0.451 145 Y N -0.910 119.297 120.300 -0.154 0.000 2.497 145 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 145 Y C 2.019 177.685 175.900 -0.390 0.000 1.137 145 Y CA 0.617 58.575 58.100 -0.237 0.000 1.285 145 Y CB -1.398 36.967 38.460 -0.158 0.000 0.991 145 Y HN 0.436 nan 8.280 nan 0.000 0.556 146 C N 0.617 119.453 119.300 -0.773 0.000 2.974 146 C HA 0.422 4.882 4.460 -0.000 0.000 0.282 146 C C 1.102 175.824 174.990 -0.447 0.000 1.292 146 C CA -0.990 57.574 59.018 -0.756 0.000 1.710 146 C CB -1.688 25.401 27.740 -1.085 0.000 2.036 146 C HN 0.428 nan 8.230 nan 0.000 0.629 147 R N 1.369 121.660 120.500 -0.348 0.000 2.484 147 R HA 0.395 4.735 4.340 -0.000 0.000 0.293 147 R C 1.456 177.650 176.300 -0.177 0.000 1.023 147 R CA 1.453 57.393 56.100 -0.266 0.000 1.037 147 R CB -0.065 30.051 30.300 -0.307 0.000 0.951 147 R HN 0.992 nan 8.270 nan 0.000 0.418 148 G N 3.518 112.248 108.800 -0.117 0.000 2.155 148 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 148 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 148 G C -0.078 174.801 174.900 -0.035 0.000 0.983 148 G CA 0.230 45.297 45.100 -0.055 0.000 0.676 148 G HN 0.527 nan 8.290 nan 0.000 0.528 149 R N -0.835 119.641 120.500 -0.041 0.000 2.691 149 R HA 0.766 5.106 4.340 -0.000 0.000 0.259 149 R C -0.046 176.376 176.300 0.203 0.000 1.048 149 R CA -0.839 55.277 56.100 0.026 0.000 1.086 149 R CB 1.347 31.575 30.300 -0.120 0.000 1.166 149 R HN 0.190 nan 8.270 nan 0.000 0.526 150 V N 0.191 120.245 119.914 0.233 0.000 2.555 150 V HA 0.784 4.904 4.120 -0.000 0.000 0.302 150 V C 0.431 176.579 176.094 0.090 0.000 1.038 150 V CA -0.484 61.900 62.300 0.140 0.000 0.887 150 V CB 1.920 33.771 31.823 0.047 0.000 0.991 150 V HN 0.954 nan 8.190 nan 0.000 0.434 151 G N 2.217 110.886 108.800 -0.219 0.000 2.788 151 G HA2 0.663 4.623 3.960 -0.000 0.000 0.293 151 G HA3 0.663 4.623 3.960 -0.000 0.000 0.293 151 G C -1.129 173.559 174.900 -0.354 0.000 1.392 151 G CA -0.473 44.316 45.100 -0.519 0.000 0.810 151 G HN 0.514 nan 8.290 nan 0.000 0.508 152 T N 1.001 115.368 114.554 -0.312 0.000 2.792 152 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 152 T C 0.276 174.889 174.700 -0.145 0.000 0.990 152 T CA -0.146 61.851 62.100 -0.173 0.000 0.960 152 T CB 1.223 70.031 68.868 -0.100 0.000 0.939 152 T HN 0.379 nan 8.240 nan 0.000 0.439 153 I N 3.009 123.524 120.570 -0.091 0.000 2.598 153 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 153 I C 1.383 177.528 176.117 0.047 0.000 1.140 153 I CA 0.136 61.437 61.300 0.002 0.000 1.420 153 I CB 1.004 39.038 38.000 0.055 0.000 1.387 153 I HN 0.781 nan 8.210 nan 0.000 0.553 154 S N 3.695 119.451 115.700 0.095 0.000 2.512 154 S HA 0.131 4.600 4.470 -0.000 0.000 0.216 154 S C 0.112 174.794 174.600 0.138 0.000 1.006 154 S CA -0.197 58.068 58.200 0.108 0.000 0.915 154 S CB 0.013 63.286 63.200 0.122 0.000 0.824 154 S HN 0.796 nan 8.310 nan 0.000 0.497 155 H N 0.709 119.762 119.070 -0.029 0.000 3.123 155 H HA 0.586 5.142 4.556 -0.000 0.000 0.346 155 H C -1.245 173.956 175.328 -0.212 0.000 1.138 155 H CA -0.553 55.382 56.048 -0.189 0.000 1.273 155 H CB 1.341 30.816 29.762 -0.478 0.000 1.926 155 H HN 0.174 nan 8.280 nan 0.000 0.524 156 R N 3.364 123.432 120.500 -0.720 0.000 2.437 156 R HA 0.392 4.732 4.340 -0.000 0.000 0.310 156 R C -0.597 175.187 176.300 -0.860 0.000 0.955 156 R CA -0.424 55.256 56.100 -0.701 0.000 0.851 156 R CB 0.940 30.995 30.300 -0.409 0.000 1.161 156 R HN 0.824 nan 8.270 nan 0.000 0.446 157 T N 0.785 115.017 114.554 -0.536 0.000 2.926 157 T HA 0.009 4.359 4.350 -0.000 0.000 0.307 157 T C 1.259 175.837 174.700 -0.203 0.000 1.059 157 T CA -0.088 61.908 62.100 -0.174 0.000 1.122 157 T CB 1.298 70.266 68.868 0.166 0.000 0.972 157 T HN 0.720 nan 8.240 nan 0.000 0.545 158 T N -1.206 113.286 114.554 -0.103 0.000 3.129 158 T HA 0.178 4.528 4.350 -0.000 0.000 0.251 158 T C 0.402 174.989 174.700 -0.189 0.000 1.117 158 T CA -0.067 61.954 62.100 -0.131 0.000 1.034 158 T CB 0.007 68.836 68.868 -0.066 0.000 0.968 158 T HN 0.624 nan 8.240 nan 0.000 0.526 159 E N 0.979 121.005 120.200 -0.291 0.000 2.299 159 E HA 0.611 4.961 4.350 -0.000 0.000 0.260 159 E C -0.683 175.418 176.600 -0.832 0.000 0.944 159 E CA -0.690 55.354 56.400 -0.594 0.000 0.815 159 E CB 2.051 31.299 29.700 -0.753 0.000 1.252 159 E HN 0.323 nan 8.360 nan 0.000 0.418 160 K N 0.618 120.474 120.400 -0.907 0.000 2.426 160 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 160 K C -0.751 175.489 176.600 -0.600 0.000 0.941 160 K CA -0.818 55.139 56.287 -0.550 0.000 0.808 160 K CB 2.195 34.569 32.500 -0.210 0.000 1.265 160 K HN 0.345 nan 8.250 nan 0.000 0.432 161 W N 1.670 123.086 121.300 0.194 0.000 2.962 161 W HA 0.300 4.960 4.660 -0.000 0.000 0.341 161 W C -2.433 174.271 176.519 0.309 0.000 1.155 161 W CA -1.998 55.502 57.345 0.257 0.000 1.165 161 W CB 1.203 30.860 29.460 0.328 0.000 1.435 161 W HN 0.306 nan 8.180 nan 0.000 0.546 162 P HA -0.052 nan 4.420 nan 0.000 0.268 162 P C -0.488 176.922 177.300 0.184 0.000 1.205 162 P CA 0.219 63.484 63.100 0.275 0.000 0.771 162 P CB 0.580 32.401 31.700 0.203 0.000 0.858 163 F N 6.284 126.180 119.950 -0.090 0.000 2.571 163 F HA 0.118 4.645 4.527 -0.000 0.000 0.384 163 F C -1.400 174.220 175.800 -0.300 0.000 1.058 163 F CA -1.936 55.841 58.000 -0.372 0.000 1.200 163 F CB -0.060 38.826 39.000 -0.189 0.000 1.077 163 F HN 0.290 nan 8.300 nan 0.000 0.558 164 P HA -0.166 nan 4.420 nan 0.000 0.218 164 P C 0.866 178.039 177.300 -0.211 0.000 1.148 164 P CA 1.517 64.404 63.100 -0.354 0.000 0.822 164 P CB 0.216 31.717 31.700 -0.332 0.000 0.784 165 D N -1.049 119.024 120.400 -0.546 0.000 2.264 165 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 165 D C 1.835 178.124 176.300 -0.019 0.000 0.966 165 D CA 1.312 55.149 54.000 -0.273 0.000 0.864 165 D CB -0.560 40.013 40.800 -0.377 0.000 0.933 165 D HN 0.158 nan 8.370 nan 0.000 0.499 166 A N 0.118 122.964 122.820 0.044 0.000 1.920 166 A HA 0.181 4.501 4.320 -0.000 0.000 0.209 166 A C 2.021 179.680 177.584 0.125 0.000 1.229 166 A CA -0.079 52.029 52.037 0.117 0.000 0.671 166 A CB -0.450 18.655 19.000 0.174 0.000 0.886 166 A HN 0.183 nan 8.150 nan 0.000 0.461 167 I N 0.174 120.803 120.570 0.099 0.000 2.676 167 I HA -0.064 4.106 4.170 -0.000 0.000 0.259 167 I C 2.085 178.248 176.117 0.075 0.000 1.194 167 I CA 0.983 62.341 61.300 0.097 0.000 1.473 167 I CB -0.096 37.963 38.000 0.098 0.000 1.096 167 I HN 0.343 nan 8.210 nan 0.000 0.443 168 G N -0.476 108.353 108.800 0.049 0.000 2.498 168 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 168 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 168 G C 1.265 176.048 174.900 -0.195 0.000 1.119 168 G CA 0.515 45.548 45.100 -0.112 0.000 0.766 168 G HN 0.550 nan 8.290 nan 0.000 0.552 169 H N -0.750 118.296 119.070 -0.039 0.000 2.672 169 H HA 0.245 4.801 4.556 -0.000 0.000 0.277 169 H C 1.859 177.217 175.328 0.050 0.000 1.074 169 H CA 0.205 56.261 56.048 0.014 0.000 1.173 169 H CB 0.820 30.569 29.762 -0.022 0.000 1.558 169 H HN 0.378 nan 8.280 nan 0.000 0.539 170 G N 2.187 111.073 108.800 0.143 0.000 2.147 170 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 170 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 170 G C 0.237 175.203 174.900 0.111 0.000 1.005 170 G CA -0.101 45.071 45.100 0.120 0.000 0.713 170 G HN 0.309 nan 8.290 nan 0.000 0.515 171 R N -0.103 120.466 120.500 0.115 0.000 2.615 171 R HA 0.302 4.642 4.340 -0.000 0.000 0.270 171 R C 1.560 177.906 176.300 0.078 0.000 1.081 171 R CA 0.139 56.292 56.100 0.088 0.000 1.154 171 R CB 0.236 30.584 30.300 0.080 0.000 1.063 171 R HN 0.553 nan 8.270 nan 0.000 0.519 172 N N 0.515 119.252 118.700 0.063 0.000 2.322 172 N HA -0.069 4.671 4.740 -0.000 0.000 0.194 172 N C -0.688 174.854 175.510 0.052 0.000 1.126 172 N CA 0.031 53.114 53.050 0.055 0.000 0.845 172 N CB 0.267 38.780 38.487 0.044 0.000 0.976 172 N HN 0.527 nan 8.380 nan 0.000 0.475 173 D N -0.397 120.038 120.400 0.059 0.000 2.804 173 D HA 0.220 4.859 4.640 -0.000 0.000 0.308 173 D C 0.778 177.121 176.300 0.071 0.000 1.371 173 D CA -0.696 53.335 54.000 0.052 0.000 0.823 173 D CB 0.373 41.196 40.800 0.038 0.000 1.126 173 D HN 0.190 nan 8.370 nan 0.000 0.467 174 A N 0.288 123.165 122.820 0.095 0.000 2.169 174 A HA 0.526 4.846 4.320 -0.000 0.000 0.212 174 A C 1.672 179.331 177.584 0.126 0.000 1.153 174 A CA 0.549 52.670 52.037 0.141 0.000 0.756 174 A CB -0.752 18.333 19.000 0.142 0.000 0.813 174 A HN 0.629 nan 8.150 nan 0.000 0.471 175 G N -0.275 108.572 108.800 0.079 0.000 2.581 175 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.291 175 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.291 175 G C -0.307 174.651 174.900 0.096 0.000 1.277 175 G CA 0.394 45.530 45.100 0.059 0.000 0.959 175 G HN 0.702 nan 8.290 nan 0.000 0.554 176 E N 0.088 120.341 120.200 0.089 0.000 2.335 176 E HA 0.544 4.894 4.350 -0.000 0.000 0.280 176 E C -1.064 175.623 176.600 0.144 0.000 0.918 176 E CA -0.521 55.957 56.400 0.129 0.000 0.765 176 E CB 2.350 32.081 29.700 0.051 0.000 1.218 176 E HN 0.584 nan 8.360 nan 0.000 0.425 177 E N 2.224 122.588 120.200 0.273 0.000 2.356 177 E HA 0.357 4.707 4.350 -0.000 0.000 0.275 177 E C -2.615 174.127 176.600 0.237 0.000 0.904 177 E CA -2.211 54.349 56.400 0.267 0.000 0.757 177 E CB 2.854 32.805 29.700 0.419 0.000 1.232 177 E HN 0.228 nan 8.360 nan 0.000 0.442 178 P HA 0.013 nan 4.420 nan 0.000 0.274 178 P C -0.402 176.836 177.300 -0.103 0.000 1.256 178 P CA -0.135 62.941 63.100 -0.041 0.000 0.795 178 P CB 0.756 32.335 31.700 -0.202 0.000 1.038 179 T N -2.164 112.261 114.554 -0.215 0.000 2.926 179 T HA 0.649 4.999 4.350 -0.000 0.000 0.289 179 T C -1.252 173.278 174.700 -0.283 0.000 1.054 179 T CA -0.546 61.407 62.100 -0.245 0.000 1.015 179 T CB 0.875 69.498 68.868 -0.408 0.000 1.167 179 T HN 0.271 nan 8.240 nan 0.000 0.526 180 Y N -0.528 119.813 120.300 0.069 0.000 2.406 180 Y HA 0.389 4.939 4.550 -0.000 0.000 0.340 180 Y C 0.377 176.417 175.900 0.233 0.000 0.975 180 Y CA -0.992 57.165 58.100 0.095 0.000 1.056 180 Y CB 1.681 40.171 38.460 0.049 0.000 1.210 180 Y HN 0.755 nan 8.280 nan 0.000 0.448 181 H N 2.477 121.664 119.070 0.195 0.000 2.800 181 H HA 0.436 4.992 4.556 -0.000 0.000 0.291 181 H C -0.839 174.537 175.328 0.080 0.000 1.076 181 H CA -0.644 55.486 56.048 0.137 0.000 1.452 181 H CB 0.800 30.640 29.762 0.130 0.000 1.461 181 H HN 0.269 nan 8.280 nan 0.000 0.488 182 V N 4.755 124.750 119.914 0.136 0.000 2.417 182 V HA 0.133 4.253 4.120 -0.000 0.000 0.291 182 V C 0.115 176.062 176.094 -0.244 0.000 1.024 182 V CA -0.872 61.350 62.300 -0.130 0.000 0.861 182 V CB 1.630 33.318 31.823 -0.225 0.000 0.985 182 V HN 0.662 nan 8.190 nan 0.000 0.436 183 K N 4.320 124.546 120.400 -0.290 0.000 2.211 183 K HA 0.603 4.923 4.320 -0.000 0.000 0.275 183 K C -1.532 174.854 176.600 -0.357 0.000 1.024 183 K CA -0.317 55.870 56.287 -0.167 0.000 0.887 183 K CB 0.680 33.147 32.500 -0.055 0.000 1.084 183 K HN 0.471 nan 8.250 nan 0.000 0.463 184 F N 2.171 122.149 119.950 0.047 0.000 2.508 184 F HA 0.456 4.983 4.527 -0.000 0.000 0.325 184 F C 0.441 176.264 175.800 0.038 0.000 1.090 184 F CA -0.988 57.032 58.000 0.033 0.000 0.945 184 F CB 1.785 40.805 39.000 0.034 0.000 1.156 184 F HN 0.521 nan 8.300 nan 0.000 0.463 185 A N 1.447 124.390 122.820 0.205 0.000 2.462 185 A HA 0.513 4.833 4.320 -0.000 0.000 0.243 185 A C 1.209 178.879 177.584 0.144 0.000 1.076 185 A CA 0.218 52.336 52.037 0.136 0.000 0.773 185 A CB 0.154 19.209 19.000 0.092 0.000 1.010 185 A HN 1.073 nan 8.150 nan 0.000 0.493 186 A N 1.329 124.227 122.820 0.130 0.000 1.940 186 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 186 A C 1.757 179.415 177.584 0.124 0.000 1.176 186 A CA 1.890 54.017 52.037 0.149 0.000 0.631 186 A CB -0.532 18.555 19.000 0.145 0.000 0.814 186 A HN 0.910 nan 8.150 nan 0.000 0.446 187 E N -0.918 119.339 120.200 0.094 0.000 2.204 187 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 187 E C 1.941 178.564 176.600 0.038 0.000 0.990 187 E CA 1.188 57.632 56.400 0.072 0.000 0.821 187 E CB -0.063 29.672 29.700 0.058 0.000 0.750 187 E HN 0.765 nan 8.360 nan 0.000 0.477 188 E N 0.877 121.100 120.200 0.038 0.000 2.204 188 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 188 E C 1.742 178.290 176.600 -0.088 0.000 0.989 188 E CA 0.850 57.260 56.400 0.017 0.000 0.824 188 E CB 0.030 29.788 29.700 0.098 0.000 0.756 188 E HN 0.222 nan 8.360 nan 0.000 0.477 189 L N -1.518 119.597 121.223 -0.180 0.000 2.316 189 L HA 0.168 4.508 4.340 -0.000 0.000 0.207 189 L C 0.663 177.087 176.870 -0.744 0.000 1.070 189 L CA 0.292 54.810 54.840 -0.536 0.000 0.820 189 L CB 0.185 41.819 42.059 -0.709 0.000 0.992 189 L HN 0.066 nan 8.230 nan 0.000 0.466 190 F N -0.367 119.585 119.950 0.003 0.000 2.815 190 F HA 0.445 4.972 4.527 -0.000 0.000 0.323 190 F C 1.392 177.193 175.800 0.001 0.000 1.151 190 F CA -0.116 57.880 58.000 -0.007 0.000 1.191 190 F CB -0.086 38.897 39.000 -0.029 0.000 1.069 190 F HN 0.057 nan 8.300 nan 0.000 0.514 191 G N 1.654 110.514 108.800 0.100 0.000 2.634 191 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.309 191 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.309 191 G C 1.285 176.238 174.900 0.088 0.000 1.265 191 G CA 0.892 46.038 45.100 0.076 0.000 0.998 191 G HN 0.593 nan 8.290 nan 0.000 0.551 192 S N -0.266 115.475 115.700 0.069 0.000 2.575 192 S HA 0.315 4.785 4.470 -0.000 0.000 0.215 192 S C 0.669 175.302 174.600 0.055 0.000 0.966 192 S CA 1.205 59.439 58.200 0.056 0.000 0.911 192 S CB 0.571 63.794 63.200 0.039 0.000 0.780 192 S HN 0.697 nan 8.310 nan 0.000 0.514 193 D N 1.922 122.365 120.400 0.072 0.000 2.638 193 D HA 0.425 5.065 4.640 -0.000 0.000 0.245 193 D C -0.620 175.689 176.300 0.015 0.000 1.176 193 D CA 0.185 54.208 54.000 0.037 0.000 0.996 193 D CB 0.127 40.948 40.800 0.034 0.000 1.012 193 D HN 0.252 nan 8.370 nan 0.000 0.515 194 T N 0.536 115.099 114.554 0.016 0.000 3.087 194 T HA 0.213 4.563 4.350 -0.000 0.000 0.351 194 T C -0.907 173.797 174.700 0.008 0.000 1.520 194 T CA -0.736 61.359 62.100 -0.008 0.000 1.111 194 T CB 0.942 69.866 68.868 0.094 0.000 1.353 194 T HN 0.114 nan 8.240 nan 0.000 0.481 195 D N 1.542 121.935 120.400 -0.012 0.000 2.402 195 D HA 0.306 4.946 4.640 -0.000 0.000 0.216 195 D C 1.112 177.418 176.300 0.011 0.000 1.128 195 D CA -0.102 53.898 54.000 0.001 0.000 0.833 195 D CB 0.191 40.984 40.800 -0.011 0.000 0.971 195 D HN 0.659 nan 8.370 nan 0.000 0.503 196 G N -0.792 108.021 108.800 0.021 0.000 2.509 196 G HA2 0.478 4.438 3.960 -0.000 0.000 0.269 196 G HA3 0.478 4.438 3.960 -0.000 0.000 0.269 196 G C 0.659 175.588 174.900 0.048 0.000 1.416 196 G CA -0.313 44.806 45.100 0.033 0.000 1.052 196 G HN 0.238 nan 8.290 nan 0.000 0.542 197 G N -1.309 107.524 108.800 0.056 0.000 2.682 197 G HA2 0.438 4.398 3.960 -0.000 0.000 0.200 197 G HA3 0.438 4.398 3.960 -0.000 0.000 0.200 197 G C 0.398 175.345 174.900 0.078 0.000 1.179 197 G CA 1.115 46.250 45.100 0.058 0.000 0.718 197 G HN 1.371 nan 8.290 nan 0.000 0.685 198 S N -1.107 114.645 115.700 0.086 0.000 2.618 198 S HA 0.759 5.229 4.470 -0.000 0.000 0.277 198 S C -1.560 173.123 174.600 0.137 0.000 1.138 198 S CA -0.680 57.590 58.200 0.116 0.000 0.844 198 S CB 2.445 65.700 63.200 0.093 0.000 1.127 198 S HN 0.500 nan 8.310 nan 0.000 0.474 199 V N 1.150 121.186 119.914 0.203 0.000 2.638 199 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 199 V C -0.984 175.288 176.094 0.296 0.000 1.052 199 V CA -0.632 61.807 62.300 0.231 0.000 0.885 199 V CB 1.834 33.822 31.823 0.274 0.000 0.999 199 V HN 0.863 nan 8.190 nan 0.000 0.424 200 V N 5.125 125.167 119.914 0.213 0.000 2.448 200 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 200 V C -0.302 175.900 176.094 0.180 0.000 1.025 200 V CA -0.566 61.841 62.300 0.179 0.000 0.859 200 V CB 1.889 33.757 31.823 0.075 0.000 0.988 200 V HN 0.613 nan 8.190 nan 0.000 0.431 201 V N 2.811 122.872 119.914 0.246 0.000 2.715 201 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 201 V C -0.725 175.458 176.094 0.147 0.000 1.054 201 V CA -0.619 61.802 62.300 0.202 0.000 0.928 201 V CB 2.261 34.232 31.823 0.247 0.000 1.007 201 V HN 0.906 nan 8.190 nan 0.000 0.437 202 D N 3.508 123.963 120.400 0.093 0.000 2.427 202 D HA 0.520 5.160 4.640 -0.000 0.000 0.226 202 D C -0.943 175.453 176.300 0.160 0.000 1.076 202 D CA -0.023 54.044 54.000 0.111 0.000 0.849 202 D CB 0.761 41.553 40.800 -0.013 0.000 1.052 202 D HN 0.392 nan 8.370 nan 0.000 0.515 203 L N 3.918 125.277 121.223 0.227 0.000 2.333 203 L HA 0.447 4.787 4.340 -0.000 0.000 0.280 203 L C 0.070 177.091 176.870 0.252 0.000 1.004 203 L CA -1.113 53.925 54.840 0.329 0.000 0.820 203 L CB 1.342 43.617 42.059 0.360 0.000 1.247 203 L HN 0.275 nan 8.230 nan 0.000 0.416 204 F N 1.557 121.567 119.950 0.100 0.000 2.595 204 F HA -0.081 4.445 4.527 -0.000 0.000 0.359 204 F C 1.755 177.599 175.800 0.073 0.000 1.147 204 F CA 0.530 58.517 58.000 -0.021 0.000 1.341 204 F CB 0.493 39.282 39.000 -0.353 0.000 1.104 204 F HN 0.625 nan 8.300 nan 0.000 0.603 205 E N 2.119 122.564 120.200 0.409 0.000 2.130 205 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 205 E C 2.221 178.981 176.600 0.267 0.000 0.998 205 E CA 1.279 57.937 56.400 0.429 0.000 0.806 205 E CB -0.273 29.701 29.700 0.457 0.000 0.738 205 E HN 0.930 nan 8.360 nan 0.000 0.459 206 G N -0.790 108.101 108.800 0.151 0.000 2.535 206 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 206 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 206 G C 0.619 175.690 174.900 0.285 0.000 1.122 206 G CA 0.468 45.603 45.100 0.058 0.000 0.769 206 G HN 0.277 nan 8.290 nan 0.000 0.549 207 Y N -0.235 120.251 120.300 0.310 0.000 2.457 207 Y HA 0.462 5.012 4.550 -0.000 0.000 0.263 207 Y C 1.009 176.964 175.900 0.091 0.000 1.164 207 Y CA -1.065 57.152 58.100 0.196 0.000 1.274 207 Y CB -0.099 38.471 38.460 0.183 0.000 1.097 207 Y HN -0.009 nan 8.280 nan 0.000 0.523 208 L N 0.679 122.017 121.223 0.191 0.000 2.323 208 L HA 0.569 4.909 4.340 -0.000 0.000 0.265 208 L C -0.405 176.483 176.870 0.029 0.000 1.012 208 L CA -1.003 53.822 54.840 -0.025 0.000 0.820 208 L CB 2.577 44.414 42.059 -0.370 0.000 1.334 208 L HN 0.018 nan 8.230 nan 0.000 0.427 209 E N 0.137 120.294 120.200 -0.072 0.000 2.412 209 E HA 0.522 4.872 4.350 -0.000 0.000 0.279 209 E C -2.930 173.675 176.600 0.009 0.000 0.984 209 E CA -2.274 54.180 56.400 0.089 0.000 0.788 209 E CB 1.844 31.596 29.700 0.086 0.000 1.277 209 E HN 0.141 nan 8.360 nan 0.000 0.455 210 P HA -0.003 nan 4.420 nan 0.000 0.266 210 P C -0.198 177.118 177.300 0.027 0.000 1.193 210 P CA 0.215 63.375 63.100 0.099 0.000 0.770 210 P CB 0.578 32.351 31.700 0.122 0.000 0.836 211 A N 1.313 124.136 122.820 0.005 0.000 2.327 211 A HA 0.540 4.860 4.320 -0.000 0.000 0.228 211 A C 0.661 178.251 177.584 0.010 0.000 1.275 211 A CA 0.939 52.974 52.037 -0.003 0.000 0.875 211 A CB -0.827 18.163 19.000 -0.017 0.000 0.925 211 A HN 0.652 nan 8.150 nan 0.000 0.493 212 A N 0.000 122.831 122.820 0.019 0.000 2.254 212 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 212 A CA 0.000 52.048 52.037 0.018 0.000 0.836 212 A CB 0.000 19.009 19.000 0.015 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486