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 2ian_1_S DATA FIRST_RESID 1 DATA SEQUENCE IQVEQSPPDL ILQEGANSTL RcNFSDSVNN LQWFHQNPWG QLINLFYIPS DATA SEQUENCE GTKQNGRLSA TTVATERYSL LYISSSQTTD SGVYFcAALI QGAQKLVFGQ DATA SEQUENCE GTRLTINPNI QNPDPAVYQL RDSKSSDKSV cLFTDFDSQT NVSQSKDSDV DATA SEQUENCE YITDKCVLDM RSMDFKSNSA VAWSNKSDFA cANAFNNSII PEDTFFPS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.145 176.117 0.046 0.000 1.063 1 I CA 0.000 61.321 61.300 0.034 0.000 1.566 1 I CB 0.000 38.019 38.000 0.032 0.000 1.214 2 Q N 1.821 121.654 119.800 0.054 0.000 2.368 2 Q HA 0.632 4.976 4.340 0.006 0.000 0.237 2 Q C -1.031 175.023 176.000 0.089 0.000 0.987 2 Q CA -0.665 55.176 55.803 0.064 0.000 0.896 2 Q CB 1.974 30.746 28.738 0.057 0.000 1.241 2 Q HN 0.440 nan 8.270 nan 0.000 0.485 3 V N 1.428 121.395 119.914 0.089 0.000 2.325 3 V HA 0.216 4.339 4.120 0.006 0.000 0.280 3 V C -0.739 175.419 176.094 0.107 0.000 1.016 3 V CA -0.724 61.640 62.300 0.106 0.000 0.818 3 V CB 1.019 32.882 31.823 0.067 0.000 1.019 3 V HN 0.788 nan 8.190 nan 0.000 0.434 4 E N 3.244 123.508 120.200 0.106 0.000 2.259 4 E HA 0.395 4.749 4.350 0.006 0.000 0.281 4 E C -0.441 176.225 176.600 0.109 0.000 1.037 4 E CA 0.087 56.543 56.400 0.094 0.000 0.854 4 E CB 0.925 30.668 29.700 0.071 0.000 1.051 4 E HN 0.650 nan 8.360 nan 0.000 0.409 5 Q N 1.893 121.761 119.800 0.112 0.000 2.333 5 Q HA 0.444 4.787 4.340 0.006 0.000 0.267 5 Q C -0.829 175.237 176.000 0.109 0.000 1.012 5 Q CA -0.627 55.256 55.803 0.134 0.000 0.824 5 Q CB 2.153 30.987 28.738 0.160 0.000 1.290 5 Q HN 0.460 nan 8.270 nan 0.000 0.449 6 S N 1.727 117.495 115.700 0.114 0.000 2.758 6 S HA 0.507 4.981 4.470 0.006 0.000 0.292 6 S C -2.428 172.209 174.600 0.062 0.000 1.131 6 S CA -1.436 56.806 58.200 0.070 0.000 0.997 6 S CB 0.622 63.852 63.200 0.050 0.000 1.111 6 S HN 0.430 nan 8.310 nan 0.000 0.552 7 P HA -0.134 nan 4.420 nan 0.000 0.155 7 P C -2.064 175.256 177.300 0.034 0.000 0.868 7 P CA -0.020 63.092 63.100 0.020 0.000 0.997 7 P CB -0.456 31.242 31.700 -0.002 0.000 1.332 8 P HA -0.186 nan 4.420 nan 0.000 0.217 8 P C -0.038 177.279 177.300 0.028 0.000 1.151 8 P CA 1.701 64.824 63.100 0.038 0.000 0.849 8 P CB 0.290 32.011 31.700 0.035 0.000 0.787 9 D N -1.763 118.650 120.400 0.021 0.000 2.645 9 D HA 0.580 5.224 4.640 0.006 0.000 0.228 9 D C -1.168 175.138 176.300 0.011 0.000 1.148 9 D CA -0.393 53.617 54.000 0.018 0.000 0.860 9 D CB 1.770 42.580 40.800 0.017 0.000 1.548 9 D HN -0.210 nan 8.370 nan 0.000 0.460 10 L N 1.725 122.954 121.223 0.009 0.000 2.753 10 L HA 0.474 4.817 4.340 0.006 0.000 0.259 10 L C -2.098 174.772 176.870 -0.001 0.000 0.958 10 L CA -0.130 54.709 54.840 -0.003 0.000 0.955 10 L CB 1.181 43.227 42.059 -0.021 0.000 1.317 10 L HN 0.504 nan 8.230 nan 0.000 0.436 11 I N 6.079 126.649 120.570 -0.000 0.000 2.355 11 I HA 0.547 4.721 4.170 0.006 0.000 0.288 11 I C -0.850 175.266 176.117 -0.003 0.000 0.999 11 I CA -0.392 60.910 61.300 0.004 0.000 1.163 11 I CB 1.391 39.397 38.000 0.010 0.000 1.316 11 I HN 0.463 nan 8.210 nan 0.000 0.454 12 L N 5.362 126.582 121.223 -0.005 0.000 2.434 12 L HA 0.434 4.778 4.340 0.006 0.000 0.260 12 L C -0.557 176.307 176.870 -0.009 0.000 0.983 12 L CA -0.865 53.968 54.840 -0.010 0.000 0.820 12 L CB 2.365 44.411 42.059 -0.021 0.000 1.361 12 L HN 0.430 nan 8.230 nan 0.000 0.410 13 Q N 1.564 121.358 119.800 -0.010 0.000 2.354 13 Q HA 0.147 4.491 4.340 0.006 0.000 0.244 13 Q C -0.364 175.627 176.000 -0.016 0.000 0.969 13 Q CA -0.112 55.683 55.803 -0.012 0.000 0.885 13 Q CB 0.805 29.537 28.738 -0.011 0.000 1.241 13 Q HN 0.496 nan 8.270 nan 0.000 0.461 14 E N 0.346 120.535 120.200 -0.019 0.000 2.436 14 E HA 0.122 4.476 4.350 0.006 0.000 0.262 14 E C 0.421 177.011 176.600 -0.017 0.000 1.063 14 E CA 0.466 56.855 56.400 -0.018 0.000 0.944 14 E CB 0.130 29.817 29.700 -0.021 0.000 0.950 14 E HN 0.747 nan 8.360 nan 0.000 0.444 15 G N 1.415 110.205 108.800 -0.016 0.000 2.284 15 G HA2 -0.347 3.617 3.960 0.006 0.000 0.247 15 G HA3 -0.347 3.617 3.960 0.006 0.000 0.247 15 G C 0.483 175.373 174.900 -0.017 0.000 1.012 15 G CA 0.280 45.371 45.100 -0.015 0.000 0.618 15 G HN 1.084 nan 8.290 nan 0.000 0.521 16 A N 0.172 122.981 122.820 -0.018 0.000 2.386 16 A HA 0.571 4.895 4.320 0.006 0.000 0.246 16 A C 0.366 177.936 177.584 -0.024 0.000 1.089 16 A CA 0.282 52.307 52.037 -0.020 0.000 0.790 16 A CB 0.189 19.177 19.000 -0.020 0.000 1.042 16 A HN 0.448 nan 8.150 nan 0.000 0.497 17 N N 0.500 119.187 118.700 -0.022 0.000 2.421 17 N HA 0.396 5.139 4.740 0.006 0.000 0.285 17 N C -0.970 174.523 175.510 -0.029 0.000 1.027 17 N CA -0.150 52.888 53.050 -0.020 0.000 0.918 17 N CB 1.679 40.162 38.487 -0.007 0.000 1.152 17 N HN 0.471 nan 8.380 nan 0.000 0.485 18 S N 0.373 116.041 115.700 -0.053 0.000 2.525 18 S HA 0.557 5.030 4.470 0.006 0.000 0.290 18 S C -0.148 174.388 174.600 -0.107 0.000 1.152 18 S CA -0.452 57.687 58.200 -0.101 0.000 1.072 18 S CB 1.106 64.197 63.200 -0.183 0.000 1.027 18 S HN 0.382 nan 8.310 nan 0.000 0.500 19 T N 3.412 117.890 114.554 -0.127 0.000 2.890 19 T HA 0.490 4.844 4.350 0.006 0.000 0.295 19 T C -1.159 173.415 174.700 -0.211 0.000 0.993 19 T CA -0.444 61.538 62.100 -0.197 0.000 0.979 19 T CB 0.515 69.316 68.868 -0.112 0.000 0.967 19 T HN 0.225 nan 8.240 nan 0.000 0.441 20 L N 3.118 124.152 121.223 -0.316 0.000 2.325 20 L HA 0.590 4.934 4.340 0.006 0.000 0.281 20 L C 0.325 177.174 176.870 -0.034 0.000 1.004 20 L CA -0.501 54.221 54.840 -0.196 0.000 0.823 20 L CB 1.482 43.354 42.059 -0.311 0.000 1.236 20 L HN 0.386 nan 8.230 nan 0.000 0.415 21 R N 1.941 122.517 120.500 0.127 0.000 2.540 21 R HA 0.711 5.054 4.340 0.006 0.000 0.287 21 R C -1.383 175.125 176.300 0.345 0.000 0.980 21 R CA -0.455 55.776 56.100 0.219 0.000 0.966 21 R CB 1.580 31.930 30.300 0.082 0.000 1.106 21 R HN 0.713 nan 8.270 nan 0.000 0.480 22 c N 5.095 123.909 118.600 0.355 0.000 2.478 22 c HA 0.495 5.069 4.570 0.006 0.000 0.334 22 c C -1.494 172.755 174.090 0.266 0.000 1.106 22 c CA -0.913 55.550 56.329 0.224 0.000 1.363 22 c CB 0.148 42.637 42.510 -0.035 0.000 1.941 22 c HN 0.812 nan 8.230 nan 0.000 0.436 23 N N 5.014 123.832 118.700 0.198 0.000 2.438 23 N HA 0.638 5.382 4.740 0.006 0.000 0.282 23 N C -0.766 174.848 175.510 0.175 0.000 1.037 23 N CA -0.136 53.004 53.050 0.150 0.000 0.942 23 N CB 1.039 39.563 38.487 0.062 0.000 1.136 23 N HN 0.717 nan 8.380 nan 0.000 0.481 24 F N -1.355 118.614 119.950 0.032 0.000 2.563 24 F HA 0.668 5.196 4.527 0.003 0.000 0.316 24 F C 0.594 176.399 175.800 0.008 0.000 1.076 24 F CA -1.323 56.679 58.000 0.003 0.000 0.921 24 F CB 0.851 39.833 39.000 -0.031 0.000 1.209 24 F HN 0.333 nan 8.300 nan 0.000 0.462 25 S N 0.285 116.072 115.700 0.145 0.000 2.600 25 S HA 0.096 4.569 4.470 0.006 0.000 0.265 25 S C 0.568 175.219 174.600 0.084 0.000 1.325 25 S CA -0.172 58.059 58.200 0.051 0.000 1.002 25 S CB 0.967 64.203 63.200 0.060 0.000 0.921 25 S HN 0.790 nan 8.310 nan 0.000 0.554 26 D N 0.838 121.252 120.400 0.023 0.000 2.309 26 D HA -0.046 4.598 4.640 0.006 0.000 0.212 26 D C 1.715 178.064 176.300 0.082 0.000 0.968 26 D CA 0.950 54.974 54.000 0.041 0.000 0.882 26 D CB -0.395 40.410 40.800 0.008 0.000 0.918 26 D HN 0.572 nan 8.370 nan 0.000 0.503 27 S N -0.753 114.994 115.700 0.078 0.000 2.447 27 S HA -0.036 4.438 4.470 0.006 0.000 0.233 27 S C 1.014 175.657 174.600 0.072 0.000 1.006 27 S CA 0.466 58.703 58.200 0.063 0.000 0.957 27 S CB 0.239 63.467 63.200 0.047 0.000 0.773 27 S HN 0.294 nan 8.310 nan 0.000 0.507 28 V N -1.377 118.613 119.914 0.127 0.000 3.126 28 V HA 0.796 4.920 4.120 0.006 0.000 0.314 28 V C -0.637 175.503 176.094 0.077 0.000 1.138 28 V CA -0.918 61.426 62.300 0.073 0.000 1.034 28 V CB 2.177 34.013 31.823 0.022 0.000 1.075 28 V HN 0.086 nan 8.190 nan 0.000 0.442 29 N N 0.391 119.024 118.700 -0.111 0.000 3.387 29 N HA 0.350 5.094 4.740 0.006 0.000 0.294 29 N C -1.068 174.287 175.510 -0.258 0.000 1.519 29 N CA -0.017 52.895 53.050 -0.230 0.000 0.875 29 N CB 1.511 39.991 38.487 -0.011 0.000 1.657 29 N HN 0.992 nan 8.380 nan 0.000 0.527 30 N N 0.766 119.339 118.700 -0.213 0.000 2.756 30 N HA -0.184 4.560 4.740 0.006 0.000 0.248 30 N C -0.468 174.959 175.510 -0.137 0.000 1.062 30 N CA 0.336 53.337 53.050 -0.082 0.000 0.696 30 N CB -1.285 37.283 38.487 0.136 0.000 0.946 30 N HN 0.430 nan 8.380 nan 0.000 0.548 31 L N 0.705 121.708 121.223 -0.366 0.000 2.605 31 L HA -0.158 4.186 4.340 0.006 0.000 0.296 31 L C 1.031 177.778 176.870 -0.205 0.000 1.255 31 L CA 1.332 55.937 54.840 -0.391 0.000 0.879 31 L CB 0.209 41.976 42.059 -0.486 0.000 1.124 31 L HN 0.221 nan 8.230 nan 0.000 0.507 32 Q N 2.422 122.104 119.800 -0.196 0.000 2.456 32 Q HA 0.392 4.736 4.340 0.006 0.000 0.283 32 Q C -1.744 174.131 176.000 -0.208 0.000 1.084 32 Q CA -0.764 54.982 55.803 -0.096 0.000 0.801 32 Q CB 2.129 30.861 28.738 -0.010 0.000 1.434 32 Q HN 0.431 nan 8.270 nan 0.000 0.419 33 W N 1.410 122.698 121.300 -0.020 0.000 2.471 33 W HA 0.539 5.202 4.660 0.005 0.000 0.318 33 W C -1.025 175.447 176.519 -0.078 0.000 1.034 33 W CA -0.304 57.115 57.345 0.123 0.000 1.224 33 W CB 0.968 30.583 29.460 0.258 0.000 1.335 33 W HN 0.450 nan 8.180 nan 0.000 0.452 34 F N 1.906 122.192 119.950 0.560 0.000 2.492 34 F HA 0.291 4.822 4.527 0.006 0.000 0.327 34 F C 0.159 176.192 175.800 0.387 0.000 1.079 34 F CA -1.109 57.155 58.000 0.439 0.000 0.967 34 F CB 1.418 40.663 39.000 0.409 0.000 1.169 34 F HN 0.205 nan 8.300 nan 0.000 0.472 35 H N 2.074 121.280 119.070 0.227 0.000 2.504 35 H HA 0.291 4.850 4.556 0.006 0.000 0.322 35 H C -0.969 174.353 175.328 -0.011 0.000 1.055 35 H CA -0.728 55.185 56.048 -0.225 0.000 1.231 35 H CB 1.286 30.849 29.762 -0.333 0.000 1.417 35 H HN 0.629 nan 8.280 nan 0.000 0.472 36 Q N 4.830 124.450 119.800 -0.300 0.000 2.398 36 Q HA 0.199 4.543 4.340 0.006 0.000 0.251 36 Q C -0.407 175.285 176.000 -0.512 0.000 0.999 36 Q CA -1.109 54.554 55.803 -0.234 0.000 0.874 36 Q CB 0.283 29.089 28.738 0.113 0.000 1.215 36 Q HN 0.853 nan 8.270 nan 0.000 0.470 37 N N 3.864 122.243 118.700 -0.535 0.000 2.307 37 N HA 0.035 4.779 4.740 0.006 0.000 0.230 37 N C -2.057 173.386 175.510 -0.110 0.000 1.297 37 N CA -1.159 51.695 53.050 -0.326 0.000 0.884 37 N CB 0.035 38.496 38.487 -0.043 0.000 1.115 37 N HN 0.332 nan 8.380 nan 0.000 0.436 38 P HA -0.080 nan 4.420 nan 0.000 0.223 38 P C 0.293 177.381 177.300 -0.354 0.000 1.144 38 P CA 1.249 64.182 63.100 -0.278 0.000 0.783 38 P CB -0.007 31.389 31.700 -0.506 0.000 0.771 39 W N -1.127 120.155 121.300 -0.029 0.000 3.316 39 W HA 0.349 5.012 4.660 0.005 0.000 0.327 39 W C 1.154 177.653 176.519 -0.033 0.000 1.232 39 W CA 0.806 58.138 57.345 -0.022 0.000 1.805 39 W CB -0.140 29.311 29.460 -0.015 0.000 1.090 39 W HN 0.163 nan 8.180 nan 0.000 0.654 40 G N 0.889 109.744 108.800 0.092 0.000 2.213 40 G HA2 -0.297 3.667 3.960 0.006 0.000 0.236 40 G HA3 -0.297 3.667 3.960 0.006 0.000 0.236 40 G C 0.294 175.203 174.900 0.015 0.000 0.991 40 G CA -0.078 45.043 45.100 0.035 0.000 0.629 40 G HN 0.196 nan 8.290 nan 0.000 0.517 41 Q N 0.334 120.160 119.800 0.042 0.000 2.311 41 Q HA 0.650 4.993 4.340 0.006 0.000 0.272 41 Q C 0.170 176.164 176.000 -0.010 0.000 1.012 41 Q CA 0.229 56.044 55.803 0.020 0.000 0.891 41 Q CB 0.584 29.350 28.738 0.045 0.000 1.201 41 Q HN 0.436 nan 8.270 nan 0.000 0.391 42 L N 5.345 126.572 121.223 0.006 0.000 2.280 42 L HA 0.475 4.818 4.340 0.006 0.000 0.287 42 L C -0.984 175.976 176.870 0.150 0.000 1.023 42 L CA -0.590 54.281 54.840 0.051 0.000 0.819 42 L CB 0.844 42.888 42.059 -0.026 0.000 1.212 42 L HN 0.595 nan 8.230 nan 0.000 0.420 43 I N 3.111 123.810 120.570 0.213 0.000 2.530 43 I HA 0.333 4.506 4.170 0.006 0.000 0.297 43 I C 0.161 176.453 176.117 0.292 0.000 1.011 43 I CA -0.458 60.972 61.300 0.216 0.000 1.107 43 I CB 1.549 39.641 38.000 0.153 0.000 1.285 43 I HN 0.455 nan 8.210 nan 0.000 0.436 44 N N 4.855 123.657 118.700 0.171 0.000 2.488 44 N HA 0.311 5.055 4.740 0.006 0.000 0.274 44 N C 0.208 175.650 175.510 -0.114 0.000 1.111 44 N CA -0.071 52.930 53.050 -0.082 0.000 0.974 44 N CB 1.154 39.572 38.487 -0.116 0.000 1.089 44 N HN 0.602 nan 8.380 nan 0.000 0.465 45 L N 2.546 123.677 121.223 -0.154 0.000 2.276 45 L HA 0.330 4.673 4.340 0.006 0.000 0.194 45 L C -0.139 176.358 176.870 -0.622 0.000 1.099 45 L CA 0.560 55.250 54.840 -0.250 0.000 0.800 45 L CB -0.060 42.070 42.059 0.119 0.000 0.994 45 L HN 0.400 nan 8.230 nan 0.000 0.475 46 F N -1.958 118.024 119.950 0.052 0.000 2.591 46 F HA 0.326 4.856 4.527 0.005 0.000 0.309 46 F C -0.745 175.090 175.800 0.057 0.000 1.098 46 F CA -0.872 57.175 58.000 0.078 0.000 0.937 46 F CB 1.499 40.584 39.000 0.140 0.000 1.250 46 F HN -0.196 nan 8.300 nan 0.000 0.447 47 Y N 4.419 124.798 120.300 0.132 0.000 2.404 47 Y HA 0.653 5.205 4.550 0.004 0.000 0.344 47 Y C -1.065 174.905 175.900 0.117 0.000 0.970 47 Y CA -1.492 56.647 58.100 0.066 0.000 1.180 47 Y CB 0.898 39.373 38.460 0.025 0.000 1.138 47 Y HN 0.520 nan 8.280 nan 0.000 0.510 48 I N 10.732 131.093 120.570 -0.347 0.000 2.698 48 I HA 0.426 4.599 4.170 0.006 0.000 0.276 48 I C -2.275 173.582 176.117 -0.434 0.000 1.166 48 I CA -2.491 58.618 61.300 -0.317 0.000 1.101 48 I CB 1.302 39.255 38.000 -0.077 0.000 1.305 48 I HN 0.397 nan 8.210 nan 0.000 0.526 49 P HA -0.003 nan 4.420 nan 0.000 0.215 49 P C -0.061 177.119 177.300 -0.201 0.000 1.157 49 P CA 0.958 63.812 63.100 -0.409 0.000 0.859 49 P CB 0.143 31.629 31.700 -0.357 0.000 0.786 50 S N -3.228 112.376 115.700 -0.160 0.000 2.638 50 S HA 0.664 5.138 4.470 0.006 0.000 0.274 50 S C 0.275 174.824 174.600 -0.085 0.000 1.157 50 S CA -0.077 58.066 58.200 -0.096 0.000 0.826 50 S CB 1.318 64.481 63.200 -0.061 0.000 1.139 50 S HN 0.495 nan 8.310 nan 0.000 0.474 51 G N 1.009 109.769 108.800 -0.067 0.000 2.539 51 G HA2 0.002 3.965 3.960 0.006 0.000 0.256 51 G HA3 0.002 3.965 3.960 0.006 0.000 0.256 51 G C -0.197 174.671 174.900 -0.053 0.000 1.233 51 G CA 0.052 45.122 45.100 -0.050 0.000 0.936 51 G HN 1.681 nan 8.290 nan 0.000 0.571 52 T N 0.177 114.704 114.554 -0.044 0.000 2.901 52 T HA 0.772 5.126 4.350 0.006 0.000 0.293 52 T C -0.354 174.314 174.700 -0.053 0.000 1.084 52 T CA -0.342 61.728 62.100 -0.050 0.000 1.008 52 T CB 2.371 71.223 68.868 -0.026 0.000 1.170 52 T HN 0.806 nan 8.240 nan 0.000 0.509 53 K N 0.545 120.894 120.400 -0.085 0.000 2.639 53 K HA 0.393 4.717 4.320 0.006 0.000 0.279 53 K C -1.855 174.739 176.600 -0.011 0.000 0.976 53 K CA -0.681 55.599 56.287 -0.012 0.000 0.861 53 K CB 2.478 35.018 32.500 0.065 0.000 1.436 53 K HN 0.610 nan 8.250 nan 0.000 0.400 54 Q N 2.037 121.939 119.800 0.170 0.000 2.359 54 Q HA 0.362 4.705 4.340 0.006 0.000 0.274 54 Q C -1.770 174.405 176.000 0.292 0.000 1.074 54 Q CA -0.643 55.285 55.803 0.210 0.000 0.810 54 Q CB 2.037 30.827 28.738 0.087 0.000 1.342 54 Q HN 0.610 nan 8.270 nan 0.000 0.427 55 N N 2.423 121.306 118.700 0.306 0.000 2.675 55 N HA 0.236 4.980 4.740 0.006 0.000 0.254 55 N C 0.155 175.724 175.510 0.098 0.000 1.224 55 N CA 0.884 54.020 53.050 0.143 0.000 0.777 55 N CB 0.944 39.435 38.487 0.006 0.000 1.256 55 N HN 0.979 nan 8.380 nan 0.000 0.531 56 G N 2.919 111.760 108.800 0.069 0.000 2.629 56 G HA2 -0.386 3.578 3.960 0.006 0.000 0.313 56 G HA3 -0.386 3.578 3.960 0.006 0.000 0.313 56 G C 0.827 175.758 174.900 0.051 0.000 1.217 56 G CA 0.302 45.430 45.100 0.045 0.000 0.994 56 G HN 0.647 nan 8.290 nan 0.000 0.549 57 R N -0.043 120.481 120.500 0.040 0.000 2.285 57 R HA 0.144 4.488 4.340 0.006 0.000 0.213 57 R C 0.683 177.013 176.300 0.049 0.000 1.068 57 R CA 0.502 56.620 56.100 0.030 0.000 1.004 57 R CB -0.281 30.029 30.300 0.016 0.000 0.873 57 R HN 0.353 nan 8.270 nan 0.000 0.467 58 L N 0.258 121.543 121.223 0.104 0.000 2.334 58 L HA 0.286 4.630 4.340 0.006 0.000 0.276 58 L C 0.079 177.104 176.870 0.259 0.000 1.014 58 L CA -0.428 54.518 54.840 0.177 0.000 0.815 58 L CB 1.997 44.208 42.059 0.254 0.000 1.268 58 L HN -0.032 nan 8.230 nan 0.000 0.428 59 S N 1.526 117.289 115.700 0.105 0.000 2.705 59 S HA 0.993 5.467 4.470 0.006 0.000 0.280 59 S C -1.151 173.160 174.600 -0.483 0.000 1.174 59 S CA -0.469 57.654 58.200 -0.128 0.000 0.823 59 S CB 2.220 65.412 63.200 -0.013 0.000 1.162 59 S HN 0.875 nan 8.310 nan 0.000 0.487 60 A N 0.179 122.638 122.820 -0.602 0.000 2.589 60 A HA 0.803 5.126 4.320 0.006 0.000 0.296 60 A C -0.916 176.554 177.584 -0.190 0.000 1.062 60 A CA -0.678 51.073 52.037 -0.477 0.000 0.686 60 A CB 1.580 20.142 19.000 -0.731 0.000 1.282 60 A HN 0.877 nan 8.150 nan 0.000 0.404 61 T N 1.980 116.508 114.554 -0.043 0.000 2.881 61 T HA 0.620 4.973 4.350 0.006 0.000 0.291 61 T C -0.772 173.926 174.700 -0.004 0.000 0.990 61 T CA -0.130 61.977 62.100 0.013 0.000 0.976 61 T CB 1.375 70.319 68.868 0.127 0.000 0.970 61 T HN 0.657 nan 8.240 nan 0.000 0.438 62 T N 2.681 117.202 114.554 -0.055 0.000 2.786 62 T HA 0.423 4.777 4.350 0.006 0.000 0.283 62 T C 0.091 174.689 174.700 -0.170 0.000 0.992 62 T CA -0.564 61.473 62.100 -0.105 0.000 0.954 62 T CB 1.156 69.988 68.868 -0.061 0.000 0.934 62 T HN 0.334 nan 8.240 nan 0.000 0.440 63 V N 3.507 123.204 119.914 -0.362 0.000 2.284 63 V HA 0.323 4.447 4.120 0.006 0.000 0.260 63 V C 1.448 177.412 176.094 -0.217 0.000 1.084 63 V CA -0.448 61.667 62.300 -0.309 0.000 0.894 63 V CB -0.078 31.509 31.823 -0.393 0.000 1.119 63 V HN 1.131 nan 8.190 nan 0.000 0.484 64 A N 3.657 126.439 122.820 -0.064 0.000 1.972 64 A HA -0.117 4.206 4.320 0.006 0.000 0.219 64 A C 2.242 179.827 177.584 0.002 0.000 1.169 64 A CA 2.298 54.370 52.037 0.058 0.000 0.635 64 A CB -0.489 18.552 19.000 0.068 0.000 0.810 64 A HN 0.657 nan 8.150 nan 0.000 0.446 65 T N 0.603 115.137 114.554 -0.034 0.000 2.684 65 T HA -0.160 4.194 4.350 0.006 0.000 0.267 65 T C 1.099 175.766 174.700 -0.056 0.000 1.036 65 T CA 1.754 63.835 62.100 -0.033 0.000 1.148 65 T CB -0.276 68.579 68.868 -0.022 0.000 0.863 65 T HN 0.726 nan 8.240 nan 0.000 0.436 66 E N 0.666 120.820 120.200 -0.078 0.000 2.411 66 E HA 0.245 4.599 4.350 0.006 0.000 0.204 66 E C -0.220 176.339 176.600 -0.068 0.000 1.059 66 E CA -0.374 56.015 56.400 -0.017 0.000 1.112 66 E CB 0.028 29.806 29.700 0.129 0.000 1.168 66 E HN 0.289 nan 8.360 nan 0.000 0.445 67 R N 1.306 121.635 120.500 -0.285 0.000 2.333 67 R HA -0.233 4.110 4.340 0.006 0.000 0.213 67 R C -0.931 175.025 176.300 -0.573 0.000 0.711 67 R CA 0.877 56.500 56.100 -0.796 0.000 0.476 67 R CB -1.839 27.866 30.300 -0.990 0.000 1.300 67 R HN 0.386 nan 8.270 nan 0.000 0.536 68 Y N -4.171 116.021 120.300 -0.180 0.000 2.609 68 Y HA 0.680 5.235 4.550 0.009 0.000 0.336 68 Y C -0.823 175.216 175.900 0.231 0.000 1.129 68 Y CA -1.224 56.911 58.100 0.058 0.000 1.040 68 Y CB 1.708 40.174 38.460 0.010 0.000 1.310 68 Y HN -0.045 nan 8.280 nan 0.000 0.460 69 S N 2.159 118.093 115.700 0.390 0.000 2.548 69 S HA 0.796 5.269 4.470 0.006 0.000 0.286 69 S C -1.665 173.220 174.600 0.476 0.000 1.098 69 S CA -0.735 57.656 58.200 0.318 0.000 0.930 69 S CB 0.973 64.326 63.200 0.256 0.000 1.070 69 S HN 0.729 nan 8.310 nan 0.000 0.480 70 L N 3.454 124.850 121.223 0.289 0.000 2.346 70 L HA 0.683 5.026 4.340 0.006 0.000 0.274 70 L C -1.026 175.614 176.870 -0.384 0.000 1.007 70 L CA -1.001 53.823 54.840 -0.026 0.000 0.818 70 L CB 1.841 43.758 42.059 -0.236 0.000 1.284 70 L HN 0.556 nan 8.230 nan 0.000 0.424 71 L N 2.582 123.327 121.223 -0.798 0.000 2.341 71 L HA 0.523 4.867 4.340 0.006 0.000 0.278 71 L C -1.460 174.905 176.870 -0.841 0.000 1.005 71 L CA 0.030 54.238 54.840 -1.052 0.000 0.818 71 L CB 1.296 42.324 42.059 -1.719 0.000 1.259 71 L HN 0.274 nan 8.230 nan 0.000 0.418 72 Y N 5.477 125.567 120.300 -0.350 0.000 2.352 72 Y HA 0.631 5.183 4.550 0.005 0.000 0.339 72 Y C -0.209 175.567 175.900 -0.207 0.000 0.992 72 Y CA -0.769 57.189 58.100 -0.237 0.000 1.100 72 Y CB 1.424 39.787 38.460 -0.162 0.000 1.192 72 Y HN 0.371 nan 8.280 nan 0.000 0.458 73 I N 2.585 123.122 120.570 -0.055 0.000 2.389 73 I HA 0.388 4.562 4.170 0.006 0.000 0.288 73 I C -0.365 175.737 176.117 -0.026 0.000 0.999 73 I CA -0.632 60.631 61.300 -0.061 0.000 1.129 73 I CB 1.537 39.450 38.000 -0.146 0.000 1.288 73 I HN 0.520 nan 8.210 nan 0.000 0.444 74 S N 2.842 118.536 115.700 -0.010 0.000 2.617 74 S HA 0.167 4.640 4.470 0.006 0.000 0.269 74 S C 0.866 175.455 174.600 -0.019 0.000 1.292 74 S CA -0.411 57.779 58.200 -0.017 0.000 1.010 74 S CB 1.319 64.508 63.200 -0.018 0.000 0.944 74 S HN 0.790 nan 8.310 nan 0.000 0.536 75 S N 1.249 116.937 115.700 -0.019 0.000 3.549 75 S HA -0.173 4.301 4.470 0.006 0.000 0.366 75 S C 0.211 174.801 174.600 -0.016 0.000 1.012 75 S CA 0.265 58.455 58.200 -0.015 0.000 1.141 75 S CB -1.546 61.647 63.200 -0.011 0.000 0.910 75 S HN 0.765 nan 8.310 nan 0.000 0.471 76 S N 2.017 117.703 115.700 -0.024 0.000 2.817 76 S HA -0.028 4.445 4.470 0.006 0.000 0.333 76 S C 0.280 174.872 174.600 -0.013 0.000 1.227 76 S CA 0.293 58.478 58.200 -0.025 0.000 1.027 76 S CB 0.260 63.440 63.200 -0.033 0.000 0.732 76 S HN 0.517 nan 8.310 nan 0.000 0.499 77 Q N 1.385 121.182 119.800 -0.004 0.000 2.306 77 Q HA 0.265 4.609 4.340 0.006 0.000 0.265 77 Q C 1.577 177.587 176.000 0.016 0.000 1.022 77 Q CA -0.400 55.406 55.803 0.005 0.000 0.853 77 Q CB 1.315 30.060 28.738 0.012 0.000 1.327 77 Q HN 0.833 nan 8.270 nan 0.000 0.449 78 T N -0.695 113.866 114.554 0.012 0.000 2.714 78 T HA -0.244 4.110 4.350 0.006 0.000 0.268 78 T C 1.592 176.324 174.700 0.054 0.000 1.036 78 T CA 2.652 64.764 62.100 0.021 0.000 1.148 78 T CB -0.261 68.609 68.868 0.003 0.000 0.856 78 T HN 0.766 nan 8.240 nan 0.000 0.462 79 T N -0.933 113.658 114.554 0.062 0.000 3.007 79 T HA -0.057 4.297 4.350 0.006 0.000 0.270 79 T C 1.376 176.149 174.700 0.121 0.000 1.107 79 T CA 1.255 63.416 62.100 0.102 0.000 1.118 79 T CB -0.543 68.380 68.868 0.092 0.000 0.889 79 T HN 0.380 nan 8.240 nan 0.000 0.506 80 D N 1.638 122.084 120.400 0.076 0.000 2.378 80 D HA 0.108 4.751 4.640 0.006 0.000 0.227 80 D C 0.537 176.925 176.300 0.148 0.000 1.012 80 D CA 0.232 54.263 54.000 0.051 0.000 0.905 80 D CB -0.243 40.572 40.800 0.025 0.000 0.895 80 D HN 0.373 nan 8.370 nan 0.000 0.532 81 S N -0.142 115.662 115.700 0.173 0.000 2.562 81 S HA 0.498 4.972 4.470 0.006 0.000 0.281 81 S C 0.854 175.639 174.600 0.308 0.000 1.333 81 S CA 0.291 58.612 58.200 0.202 0.000 1.052 81 S CB 1.385 64.648 63.200 0.104 0.000 0.884 81 S HN 0.445 nan 8.310 nan 0.000 0.506 82 G N 1.380 110.349 108.800 0.281 0.000 2.491 82 G HA2 0.281 4.245 3.960 0.006 0.000 0.183 82 G HA3 0.281 4.245 3.960 0.006 0.000 0.183 82 G C -1.752 173.206 174.900 0.096 0.000 1.221 82 G CA -0.536 44.651 45.100 0.145 0.000 0.996 82 G HN 0.723 nan 8.290 nan 0.000 0.474 83 V N 0.698 120.579 119.914 -0.056 0.000 2.540 83 V HA 0.617 4.741 4.120 0.006 0.000 0.302 83 V C -1.313 174.647 176.094 -0.223 0.000 1.035 83 V CA -0.604 61.614 62.300 -0.138 0.000 0.873 83 V CB 1.396 33.045 31.823 -0.291 0.000 0.992 83 V HN 0.588 nan 8.190 nan 0.000 0.428 84 Y N 4.101 124.355 120.300 -0.077 0.000 2.331 84 Y HA 0.648 5.201 4.550 0.005 0.000 0.338 84 Y C -0.347 175.578 175.900 0.042 0.000 0.976 84 Y CA -0.375 57.820 58.100 0.158 0.000 1.137 84 Y CB 1.352 39.956 38.460 0.241 0.000 1.172 84 Y HN 0.510 nan 8.280 nan 0.000 0.478 85 F N 2.288 122.557 119.950 0.532 0.000 2.469 85 F HA 0.509 5.039 4.527 0.005 0.000 0.332 85 F C -0.003 176.051 175.800 0.423 0.000 1.103 85 F CA -1.334 56.932 58.000 0.445 0.000 0.979 85 F CB 1.054 40.307 39.000 0.422 0.000 1.137 85 F HN 0.460 nan 8.300 nan 0.000 0.463 86 c N 1.376 120.108 118.600 0.220 0.000 2.388 86 c HA 0.931 5.505 4.570 0.006 0.000 0.362 86 c C 0.257 174.342 174.090 -0.007 0.000 1.266 86 c CA -0.838 55.365 56.329 -0.210 0.000 2.028 86 c CB -0.247 41.747 42.510 -0.860 0.000 2.440 86 c HN 0.975 nan 8.230 nan 0.000 0.547 87 A N 2.413 125.195 122.820 -0.063 0.000 2.322 87 A HA 1.029 5.352 4.320 0.006 0.000 0.327 87 A C -0.053 177.334 177.584 -0.329 0.000 1.134 87 A CA -0.022 51.769 52.037 -0.409 0.000 0.831 87 A CB 1.147 19.722 19.000 -0.708 0.000 1.288 87 A HN 2.233 nan 8.150 nan 0.000 0.472 88 A N -0.221 122.381 122.820 -0.363 0.000 2.593 88 A HA 0.693 5.016 4.320 0.006 0.000 0.290 88 A C -1.865 175.586 177.584 -0.221 0.000 1.126 88 A CA -0.462 51.402 52.037 -0.288 0.000 0.695 88 A CB 0.913 19.700 19.000 -0.354 0.000 1.290 88 A HN 1.056 nan 8.150 nan 0.000 0.414 89 L N 1.353 122.484 121.223 -0.154 0.000 2.272 89 L HA 0.472 4.816 4.340 0.006 0.000 0.289 89 L C -0.115 176.715 176.870 -0.067 0.000 1.032 89 L CA -0.408 54.374 54.840 -0.097 0.000 0.810 89 L CB 0.728 42.752 42.059 -0.060 0.000 1.205 89 L HN 0.584 nan 8.230 nan 0.000 0.422 90 I N 4.966 125.506 120.570 -0.049 0.000 2.741 90 I HA -0.050 4.124 4.170 0.006 0.000 0.288 90 I C 0.669 176.781 176.117 -0.009 0.000 1.192 90 I CA -0.061 61.228 61.300 -0.018 0.000 1.426 90 I CB 0.160 38.153 38.000 -0.013 0.000 1.367 90 I HN 0.488 nan 8.210 nan 0.000 0.563 91 Q N 4.948 124.752 119.800 0.006 0.000 2.330 91 Q HA 0.091 4.435 4.340 0.006 0.000 0.279 91 Q C 1.113 177.117 176.000 0.007 0.000 1.024 91 Q CA 1.060 56.869 55.803 0.010 0.000 0.900 91 Q CB 0.950 29.702 28.738 0.022 0.000 1.221 91 Q HN 1.030 nan 8.270 nan 0.000 0.396 92 G N 1.940 110.743 108.800 0.004 0.000 4.890 92 G HA2 -0.338 3.625 3.960 0.006 0.000 0.221 92 G HA3 -0.338 3.625 3.960 0.006 0.000 0.221 92 G C 0.321 175.221 174.900 -0.001 0.000 1.472 92 G CA 0.158 45.260 45.100 0.003 0.000 0.962 92 G HN 0.968 nan 8.290 nan 0.000 0.671 93 A N 0.256 123.075 122.820 -0.002 0.000 2.409 93 A HA 0.575 4.899 4.320 0.006 0.000 0.246 93 A C 0.810 178.388 177.584 -0.010 0.000 1.099 93 A CA 1.268 53.301 52.037 -0.005 0.000 0.789 93 A CB 0.157 19.155 19.000 -0.005 0.000 1.053 93 A HN 0.676 nan 8.150 nan 0.000 0.503 94 Q N 0.195 119.987 119.800 -0.014 0.000 2.233 94 Q HA 0.136 4.479 4.340 0.006 0.000 0.340 94 Q C -0.964 175.020 176.000 -0.027 0.000 0.899 94 Q CA -0.076 55.715 55.803 -0.021 0.000 1.139 94 Q CB 0.372 29.098 28.738 -0.020 0.000 1.273 94 Q HN 0.623 nan 8.270 nan 0.000 0.431 95 K N 1.366 121.749 120.400 -0.027 0.000 2.378 95 K HA 0.103 4.426 4.320 0.006 0.000 0.288 95 K C -0.039 176.525 176.600 -0.061 0.000 1.057 95 K CA -0.390 55.879 56.287 -0.030 0.000 0.971 95 K CB 0.707 33.195 32.500 -0.020 0.000 0.975 95 K HN 0.064 nan 8.250 nan 0.000 0.475 96 L N 5.655 126.836 121.223 -0.069 0.000 2.433 96 L HA 0.085 4.429 4.340 0.006 0.000 0.284 96 L C -0.738 175.993 176.870 -0.231 0.000 1.120 96 L CA 0.030 54.776 54.840 -0.156 0.000 0.879 96 L CB 0.459 42.447 42.059 -0.118 0.000 1.232 96 L HN 0.261 nan 8.230 nan 0.000 0.454 97 V N 5.908 125.637 119.914 -0.309 0.000 2.532 97 V HA 0.447 4.571 4.120 0.006 0.000 0.295 97 V C -0.203 175.594 176.094 -0.495 0.000 1.041 97 V CA -0.364 61.797 62.300 -0.231 0.000 0.926 97 V CB 1.529 33.289 31.823 -0.105 0.000 0.992 97 V HN 0.461 nan 8.190 nan 0.000 0.457 98 F N 1.932 121.842 119.950 -0.066 0.000 2.480 98 F HA 0.721 5.252 4.527 0.008 0.000 0.329 98 F C 0.943 176.765 175.800 0.036 0.000 1.091 98 F CA -0.344 57.626 58.000 -0.049 0.000 0.972 98 F CB 1.646 40.524 39.000 -0.202 0.000 1.150 98 F HN 0.598 nan 8.300 nan 0.000 0.467 99 G N 0.609 109.578 108.800 0.281 0.000 2.535 99 G HA2 0.170 4.134 3.960 0.006 0.000 0.282 99 G HA3 0.170 4.134 3.960 0.006 0.000 0.282 99 G C 0.320 175.461 174.900 0.401 0.000 1.350 99 G CA -0.299 44.958 45.100 0.262 0.000 1.039 99 G HN 0.518 nan 8.290 nan 0.000 0.509 100 Q N -0.502 119.476 119.800 0.298 0.000 2.432 100 Q HA 0.194 4.538 4.340 0.006 0.000 0.205 100 Q C 1.270 177.429 176.000 0.265 0.000 0.945 100 Q CA 0.885 56.864 55.803 0.293 0.000 0.924 100 Q CB 0.115 28.956 28.738 0.171 0.000 1.016 100 Q HN 1.115 nan 8.270 nan 0.000 0.503 101 G N 0.231 109.123 108.800 0.154 0.000 2.690 101 G HA2 -0.171 3.793 3.960 0.006 0.000 0.686 101 G HA3 -0.171 3.793 3.960 0.006 0.000 0.686 101 G C -0.719 174.126 174.900 -0.091 0.000 1.277 101 G CA -0.380 44.540 45.100 -0.299 0.000 0.799 101 G HN 0.064 nan 8.290 nan 0.000 0.613 102 T N 1.039 115.561 114.554 -0.053 0.000 2.815 102 T HA 0.524 4.878 4.350 0.006 0.000 0.289 102 T C 0.521 175.250 174.700 0.048 0.000 1.000 102 T CA -0.577 61.546 62.100 0.039 0.000 0.958 102 T CB 1.318 70.242 68.868 0.094 0.000 0.944 102 T HN 0.697 nan 8.240 nan 0.000 0.442 103 R N 3.241 123.753 120.500 0.020 0.000 2.291 103 R HA 0.388 4.731 4.340 0.006 0.000 0.333 103 R C -0.539 175.802 176.300 0.067 0.000 1.082 103 R CA -0.483 55.641 56.100 0.039 0.000 0.948 103 R CB -0.041 30.268 30.300 0.015 0.000 1.009 103 R HN 0.435 nan 8.270 nan 0.000 0.460 104 L N 3.369 124.669 121.223 0.127 0.000 2.325 104 L HA 0.483 4.827 4.340 0.006 0.000 0.279 104 L C -0.903 176.018 176.870 0.085 0.000 1.054 104 L CA 0.302 55.198 54.840 0.092 0.000 0.804 104 L CB 2.221 44.340 42.059 0.100 0.000 1.200 104 L HN 0.548 nan 8.230 nan 0.000 0.436 105 T N 6.159 120.740 114.554 0.045 0.000 2.949 105 T HA 0.500 4.853 4.350 0.006 0.000 0.300 105 T C -0.729 173.984 174.700 0.021 0.000 0.988 105 T CA -0.182 61.940 62.100 0.036 0.000 0.993 105 T CB 0.968 69.851 68.868 0.026 0.000 0.984 105 T HN 0.302 nan 8.240 nan 0.000 0.442 106 I N 4.183 124.766 120.570 0.022 0.000 2.442 106 I HA 0.282 4.455 4.170 0.006 0.000 0.279 106 I C 0.164 176.280 176.117 -0.002 0.000 1.081 106 I CA -1.042 60.262 61.300 0.007 0.000 1.197 106 I CB 0.021 38.026 38.000 0.008 0.000 1.394 106 I HN 0.512 nan 8.210 nan 0.000 0.488 107 N N 7.325 126.021 118.700 -0.006 0.000 2.441 107 N HA 0.210 4.953 4.740 0.006 0.000 0.251 107 N C -2.262 173.228 175.510 -0.034 0.000 1.242 107 N CA -0.789 52.251 53.050 -0.018 0.000 0.898 107 N CB 0.392 38.875 38.487 -0.007 0.000 1.100 107 N HN 0.288 nan 8.380 nan 0.000 0.443 108 P HA 0.166 nan 4.420 nan 0.000 0.278 108 P C -0.725 176.535 177.300 -0.067 0.000 1.266 108 P CA -0.482 62.573 63.100 -0.075 0.000 0.807 108 P CB 0.674 32.301 31.700 -0.123 0.000 1.094 109 N N 0.613 119.277 118.700 -0.060 0.000 2.645 109 N HA 0.236 4.980 4.740 0.006 0.000 0.233 109 N C -0.361 175.118 175.510 -0.051 0.000 1.058 109 N CA -0.283 52.741 53.050 -0.043 0.000 0.942 109 N CB -0.570 37.901 38.487 -0.026 0.000 1.210 109 N HN 0.259 nan 8.380 nan 0.000 0.512 110 I N 3.314 123.849 120.570 -0.059 0.000 2.311 110 I HA -0.013 4.161 4.170 0.006 0.000 0.297 110 I C 1.118 177.232 176.117 -0.006 0.000 1.131 110 I CA -0.111 61.155 61.300 -0.057 0.000 1.289 110 I CB 0.853 38.797 38.000 -0.092 0.000 1.446 110 I HN 0.499 nan 8.210 nan 0.000 0.524 111 Q N 3.786 123.596 119.800 0.017 0.000 2.061 111 Q HA -0.122 4.222 4.340 0.006 0.000 0.204 111 Q C 0.139 176.161 176.000 0.038 0.000 0.984 111 Q CA 1.553 57.374 55.803 0.030 0.000 0.846 111 Q CB 0.019 28.784 28.738 0.045 0.000 0.902 111 Q HN 0.566 nan 8.270 nan 0.000 0.421 112 N N 0.438 119.174 118.700 0.059 0.000 2.790 112 N HA 0.262 5.006 4.740 0.006 0.000 0.256 112 N C -2.755 172.793 175.510 0.063 0.000 1.409 112 N CA -1.085 51.998 53.050 0.056 0.000 0.799 112 N CB 1.217 39.737 38.487 0.055 0.000 1.170 112 N HN 0.029 nan 8.380 nan 0.000 0.507 113 P HA 0.133 nan 4.420 nan 0.000 0.268 113 P C -0.301 177.038 177.300 0.065 0.000 1.204 113 P CA 0.203 63.332 63.100 0.049 0.000 0.768 113 P CB 0.822 32.553 31.700 0.051 0.000 0.842 114 D N 2.550 122.997 120.400 0.078 0.000 2.886 114 D HA 0.189 4.833 4.640 0.006 0.000 0.355 114 D C -2.359 174.016 176.300 0.125 0.000 1.274 114 D CA -1.805 52.249 54.000 0.090 0.000 0.836 114 D CB 0.036 40.887 40.800 0.085 0.000 1.109 114 D HN 0.207 nan 8.370 nan 0.000 0.488 115 P HA 0.269 nan 4.420 nan 0.000 0.264 115 P C -0.797 176.609 177.300 0.178 0.000 1.193 115 P CA -0.042 63.205 63.100 0.244 0.000 0.763 115 P CB 1.334 33.229 31.700 0.325 0.000 0.810 116 A N 3.108 126.007 122.820 0.133 0.000 2.606 116 A HA 0.609 4.933 4.320 0.006 0.000 0.293 116 A C -1.307 176.041 177.584 -0.394 0.000 1.082 116 A CA -0.602 51.286 52.037 -0.248 0.000 0.685 116 A CB 1.551 20.365 19.000 -0.311 0.000 1.284 116 A HN 0.255 nan 8.150 nan 0.000 0.408 117 V N 1.548 120.982 119.914 -0.800 0.000 2.409 117 V HA 0.484 4.607 4.120 0.006 0.000 0.291 117 V C -1.455 174.344 176.094 -0.491 0.000 1.020 117 V CA -0.340 61.644 62.300 -0.527 0.000 0.848 117 V CB 0.783 32.289 31.823 -0.528 0.000 0.990 117 V HN 0.708 nan 8.190 nan 0.000 0.430 118 Y N 2.359 122.698 120.300 0.066 0.000 2.352 118 Y HA 0.487 5.040 4.550 0.006 0.000 0.339 118 Y C 0.391 176.357 175.900 0.110 0.000 0.992 118 Y CA -0.653 57.491 58.100 0.074 0.000 1.100 118 Y CB 1.523 40.044 38.460 0.102 0.000 1.192 118 Y HN 0.575 nan 8.280 nan 0.000 0.458 119 Q N 2.730 122.672 119.800 0.236 0.000 2.288 119 Q HA 0.480 4.824 4.340 0.006 0.000 0.258 119 Q C -1.681 174.422 176.000 0.173 0.000 0.957 119 Q CA -0.499 55.410 55.803 0.177 0.000 0.919 119 Q CB 0.598 29.398 28.738 0.104 0.000 1.185 119 Q HN 0.626 nan 8.270 nan 0.000 0.408 120 L N 3.473 124.795 121.223 0.164 0.000 2.334 120 L HA 0.563 4.907 4.340 0.006 0.000 0.276 120 L C -0.099 176.834 176.870 0.104 0.000 1.014 120 L CA -0.339 54.575 54.840 0.124 0.000 0.815 120 L CB 1.836 43.971 42.059 0.126 0.000 1.268 120 L HN 0.581 nan 8.230 nan 0.000 0.428 121 R N 0.175 120.721 120.500 0.076 0.000 2.758 121 R HA 0.332 4.676 4.340 0.006 0.000 0.265 121 R C -0.969 175.359 176.300 0.048 0.000 1.016 121 R CA -1.105 55.034 56.100 0.065 0.000 1.040 121 R CB 1.279 31.612 30.300 0.056 0.000 1.152 121 R HN 0.524 nan 8.270 nan 0.000 0.503 122 D N 0.448 120.873 120.400 0.042 0.000 2.425 122 D HA -0.039 4.605 4.640 0.006 0.000 0.247 122 D C 0.632 176.944 176.300 0.020 0.000 1.147 122 D CA 0.302 54.316 54.000 0.024 0.000 0.879 122 D CB 1.044 41.857 40.800 0.021 0.000 1.179 122 D HN 0.531 nan 8.370 nan 0.000 0.456 123 S N 2.824 118.531 115.700 0.012 0.000 2.595 123 S HA -0.056 4.417 4.470 0.006 0.000 0.235 123 S C 0.561 175.166 174.600 0.008 0.000 0.974 123 S CA 0.459 58.665 58.200 0.010 0.000 0.942 123 S CB 0.080 63.283 63.200 0.005 0.000 0.766 123 S HN 0.302 nan 8.310 nan 0.000 0.536 124 K N 1.716 122.121 120.400 0.009 0.000 2.463 124 K HA 0.439 4.763 4.320 0.006 0.000 0.255 124 K C -0.422 176.187 176.600 0.014 0.000 0.942 124 K CA -0.291 56.001 56.287 0.009 0.000 0.814 124 K CB 1.599 34.101 32.500 0.004 0.000 1.122 124 K HN 0.102 nan 8.250 nan 0.000 0.425 125 S N 1.490 117.200 115.700 0.015 0.000 3.312 125 S HA -0.207 4.267 4.470 0.006 0.000 0.667 125 S C 1.477 176.092 174.600 0.025 0.000 0.777 125 S CA 0.657 58.869 58.200 0.019 0.000 1.365 125 S CB -0.577 62.634 63.200 0.018 0.000 1.146 125 S HN 0.941 nan 8.310 nan 0.000 0.726 126 S N 4.126 119.841 115.700 0.026 0.000 2.433 126 S HA -0.388 4.085 4.470 0.006 0.000 0.276 126 S C 1.527 176.151 174.600 0.040 0.000 1.122 126 S CA 2.715 60.933 58.200 0.031 0.000 1.277 126 S CB -1.135 62.082 63.200 0.028 0.000 1.198 126 S HN 1.023 nan 8.310 nan 0.000 0.440 127 D N 2.780 123.206 120.400 0.044 0.000 2.108 127 D HA -0.150 4.494 4.640 0.006 0.000 0.190 127 D C 0.405 176.750 176.300 0.076 0.000 0.995 127 D CA 1.185 55.219 54.000 0.057 0.000 0.834 127 D CB -1.105 39.730 40.800 0.057 0.000 0.967 127 D HN 0.483 nan 8.370 nan 0.000 0.446 128 K N 0.839 121.283 120.400 0.075 0.000 2.408 128 K HA -0.053 4.270 4.320 0.006 0.000 0.253 128 K C -0.373 176.302 176.600 0.125 0.000 1.083 128 K CA 0.572 56.914 56.287 0.092 0.000 1.172 128 K CB -0.564 31.971 32.500 0.057 0.000 0.760 128 K HN 0.207 nan 8.250 nan 0.000 0.492 129 S N 2.352 118.169 115.700 0.194 0.000 2.532 129 S HA 0.311 4.785 4.470 0.006 0.000 0.318 129 S C -0.023 174.807 174.600 0.383 0.000 1.083 129 S CA -0.892 57.468 58.200 0.266 0.000 1.131 129 S CB 1.295 64.685 63.200 0.316 0.000 0.973 129 S HN 0.296 nan 8.310 nan 0.000 0.468 130 V N 2.804 122.897 119.914 0.298 0.000 2.513 130 V HA 0.456 4.579 4.120 0.006 0.000 0.299 130 V C -0.075 176.218 176.094 0.332 0.000 1.035 130 V CA -0.586 61.927 62.300 0.354 0.000 0.889 130 V CB 1.532 33.488 31.823 0.222 0.000 0.988 130 V HN 0.964 nan 8.190 nan 0.000 0.440 131 c N 5.068 123.914 118.600 0.411 0.000 2.454 131 c HA 0.768 5.341 4.570 0.006 0.000 0.336 131 c C -0.298 174.069 174.090 0.462 0.000 1.189 131 c CA -0.798 55.756 56.329 0.374 0.000 1.877 131 c CB 1.169 43.884 42.510 0.342 0.000 2.348 131 c HN 0.739 nan 8.230 nan 0.000 0.508 132 L N 2.977 124.454 121.223 0.423 0.000 2.406 132 L HA 0.614 4.957 4.340 0.006 0.000 0.270 132 L C -1.128 175.975 176.870 0.387 0.000 0.982 132 L CA -0.116 54.978 54.840 0.424 0.000 0.843 132 L CB 0.539 42.809 42.059 0.351 0.000 1.225 132 L HN 0.609 nan 8.230 nan 0.000 0.412 133 F N 4.356 124.342 119.950 0.059 0.000 2.410 133 F HA 0.751 5.282 4.527 0.006 0.000 0.348 133 F C 0.157 176.061 175.800 0.173 0.000 1.106 133 F CA -0.093 57.802 58.000 -0.174 0.000 1.163 133 F CB 1.201 39.624 39.000 -0.961 0.000 1.129 133 F HN 0.675 nan 8.300 nan 0.000 0.516 134 T N 3.248 117.920 114.554 0.197 0.000 2.792 134 T HA 0.336 4.689 4.350 0.006 0.000 0.303 134 T C -0.988 173.647 174.700 -0.108 0.000 1.310 134 T CA -0.404 61.692 62.100 -0.006 0.000 1.007 134 T CB 0.967 69.935 68.868 0.167 0.000 1.335 134 T HN 0.546 nan 8.240 nan 0.000 0.504 135 D N 0.238 120.471 120.400 -0.279 0.000 2.955 135 D HA -0.148 4.495 4.640 0.006 0.000 0.226 135 D C -0.041 176.162 176.300 -0.161 0.000 1.178 135 D CA 1.499 55.397 54.000 -0.169 0.000 0.808 135 D CB -2.135 38.708 40.800 0.071 0.000 1.099 135 D HN 0.538 nan 8.370 nan 0.000 0.421 136 F N 0.438 120.238 119.950 -0.251 0.000 2.389 136 F HA 0.370 4.900 4.527 0.006 0.000 0.337 136 F C 1.033 176.743 175.800 -0.151 0.000 1.112 136 F CA -1.617 56.248 58.000 -0.225 0.000 1.192 136 F CB 0.534 39.274 39.000 -0.433 0.000 1.185 136 F HN -0.173 nan 8.300 nan 0.000 0.552 137 D N 1.030 121.498 120.400 0.113 0.000 2.443 137 D HA -0.086 4.557 4.640 0.006 0.000 0.234 137 D C 0.580 176.951 176.300 0.118 0.000 1.172 137 D CA -0.003 54.036 54.000 0.065 0.000 0.878 137 D CB 1.099 41.943 40.800 0.073 0.000 1.204 137 D HN 0.641 nan 8.370 nan 0.000 0.453 138 S N 0.808 116.534 115.700 0.045 0.000 2.515 138 S HA -0.132 4.342 4.470 0.006 0.000 0.231 138 S C 1.387 176.035 174.600 0.079 0.000 0.987 138 S CA 0.531 58.766 58.200 0.059 0.000 0.936 138 S CB -0.103 63.100 63.200 0.006 0.000 0.766 138 S HN 0.460 nan 8.310 nan 0.000 0.528 139 Q N 1.034 120.876 119.800 0.071 0.000 2.466 139 Q HA 0.159 4.502 4.340 0.006 0.000 0.210 139 Q C 0.073 176.109 176.000 0.059 0.000 0.961 139 Q CA 0.435 56.272 55.803 0.056 0.000 0.953 139 Q CB 0.043 28.807 28.738 0.043 0.000 1.011 139 Q HN 0.191 nan 8.270 nan 0.000 0.516 140 T N 1.991 116.595 114.554 0.083 0.000 2.795 140 T HA 0.346 4.699 4.350 0.006 0.000 0.282 140 T C -0.357 174.346 174.700 0.006 0.000 0.980 140 T CA -0.860 61.257 62.100 0.027 0.000 1.012 140 T CB 0.477 69.322 68.868 -0.039 0.000 0.936 140 T HN 0.279 nan 8.240 nan 0.000 0.457 141 N N 2.753 121.448 118.700 -0.008 0.000 2.372 141 N HA 0.409 5.152 4.740 0.006 0.000 0.285 141 N C -0.571 174.944 175.510 0.009 0.000 1.008 141 N CA -0.619 52.438 53.050 0.010 0.000 0.880 141 N CB 1.524 40.029 38.487 0.031 0.000 1.239 141 N HN 0.186 nan 8.380 nan 0.000 0.484 142 V N 1.329 121.259 119.914 0.027 0.000 3.051 142 V HA 0.256 4.380 4.120 0.006 0.000 0.306 142 V C 0.529 176.688 176.094 0.108 0.000 1.083 142 V CA -0.054 62.315 62.300 0.115 0.000 1.104 142 V CB 1.171 33.107 31.823 0.188 0.000 1.027 142 V HN 0.806 nan 8.190 nan 0.000 0.483 143 S N 1.374 117.148 115.700 0.123 0.000 2.541 143 S HA 0.426 4.899 4.470 0.006 0.000 0.280 143 S C -0.994 173.631 174.600 0.041 0.000 1.112 143 S CA -0.883 57.357 58.200 0.066 0.000 0.925 143 S CB 1.806 65.034 63.200 0.047 0.000 1.067 143 S HN 0.644 nan 8.310 nan 0.000 0.479 144 Q N 1.535 121.344 119.800 0.016 0.000 2.395 144 Q HA 0.218 4.562 4.340 0.006 0.000 0.271 144 Q C 0.293 176.265 176.000 -0.047 0.000 1.026 144 Q CA 0.141 55.934 55.803 -0.016 0.000 0.900 144 Q CB 0.830 29.561 28.738 -0.012 0.000 1.266 144 Q HN 0.677 nan 8.270 nan 0.000 0.430 145 S N 1.240 116.885 115.700 -0.092 0.000 2.545 145 S HA 0.109 4.582 4.470 0.006 0.000 0.275 145 S C 0.949 175.487 174.600 -0.104 0.000 1.299 145 S CA -0.447 57.681 58.200 -0.120 0.000 1.048 145 S CB 0.561 63.642 63.200 -0.198 0.000 0.938 145 S HN 0.473 nan 8.310 nan 0.000 0.496 146 K N 2.468 122.816 120.400 -0.087 0.000 2.015 146 K HA -0.122 4.201 4.320 0.006 0.000 0.216 146 K C 0.643 177.181 176.600 -0.102 0.000 1.052 146 K CA 1.298 57.539 56.287 -0.077 0.000 0.937 146 K CB -0.284 32.178 32.500 -0.064 0.000 0.719 146 K HN 0.666 nan 8.250 nan 0.000 0.446 147 D N 0.349 120.671 120.400 -0.130 0.000 2.487 147 D HA -0.020 4.624 4.640 0.006 0.000 0.243 147 D C 0.317 176.483 176.300 -0.223 0.000 1.154 147 D CA 0.219 54.120 54.000 -0.165 0.000 0.876 147 D CB 1.201 41.890 40.800 -0.184 0.000 1.161 147 D HN 0.062 nan 8.370 nan 0.000 0.478 148 S N 2.915 118.498 115.700 -0.196 0.000 2.414 148 S HA -0.124 4.349 4.470 0.006 0.000 0.227 148 S C 1.264 175.644 174.600 -0.367 0.000 1.022 148 S CA 0.457 58.536 58.200 -0.203 0.000 0.958 148 S CB 0.093 63.228 63.200 -0.108 0.000 0.797 148 S HN 0.542 nan 8.310 nan 0.000 0.493 149 D N 1.125 121.287 120.400 -0.397 0.000 2.178 149 D HA -0.009 4.635 4.640 0.006 0.000 0.202 149 D C 0.418 176.078 176.300 -1.067 0.000 0.974 149 D CA 0.505 54.170 54.000 -0.558 0.000 0.841 149 D CB -0.088 40.508 40.800 -0.340 0.000 0.953 149 D HN 0.140 nan 8.370 nan 0.000 0.478 150 V N 0.595 119.977 119.914 -0.886 0.000 2.775 150 V HA 0.098 4.222 4.120 0.006 0.000 0.299 150 V C -0.612 174.799 176.094 -1.140 0.000 1.062 150 V CA -0.151 61.571 62.300 -0.964 0.000 1.063 150 V CB 0.543 32.020 31.823 -0.576 0.000 0.994 150 V HN 0.041 nan 8.190 nan 0.000 0.483 151 Y N 3.483 123.342 120.300 -0.735 0.000 2.373 151 Y HA 0.650 5.203 4.550 0.006 0.000 0.336 151 Y C 0.025 175.492 175.900 -0.722 0.000 0.979 151 Y CA -1.158 56.421 58.100 -0.868 0.000 1.080 151 Y CB 1.612 39.111 38.460 -1.601 0.000 1.190 151 Y HN 0.401 nan 8.280 nan 0.000 0.446 152 I N 3.291 123.705 120.570 -0.261 0.000 2.563 152 I HA 0.225 4.399 4.170 0.006 0.000 0.276 152 I C -0.190 175.955 176.117 0.046 0.000 1.074 152 I CA -0.856 60.386 61.300 -0.097 0.000 1.124 152 I CB 1.062 39.004 38.000 -0.096 0.000 1.225 152 I HN 0.583 nan 8.210 nan 0.000 0.482 153 T N 0.012 114.649 114.554 0.139 0.000 2.946 153 T HA 0.045 4.398 4.350 0.006 0.000 0.311 153 T C 0.042 174.870 174.700 0.212 0.000 1.063 153 T CA -0.305 61.917 62.100 0.202 0.000 1.139 153 T CB 1.577 70.635 68.868 0.317 0.000 0.994 153 T HN 0.429 nan 8.240 nan 0.000 0.547 154 D N 1.665 122.158 120.400 0.155 0.000 2.304 154 D HA 0.098 4.742 4.640 0.006 0.000 0.247 154 D C 0.480 176.870 176.300 0.151 0.000 1.089 154 D CA -0.596 53.490 54.000 0.143 0.000 0.910 154 D CB 0.907 41.760 40.800 0.089 0.000 1.199 154 D HN 0.730 nan 8.370 nan 0.000 0.426 155 K N 1.164 121.664 120.400 0.166 0.000 2.550 155 K HA 0.037 4.360 4.320 0.006 0.000 0.280 155 K C -0.058 176.602 176.600 0.101 0.000 0.987 155 K CA -0.187 56.208 56.287 0.180 0.000 1.048 155 K CB -0.147 32.506 32.500 0.254 0.000 0.879 155 K HN 0.442 nan 8.250 nan 0.000 0.491 156 C N 0.303 119.651 119.300 0.079 0.000 2.889 156 C HA 0.716 5.180 4.460 0.006 0.000 0.307 156 C C -0.547 174.435 174.990 -0.013 0.000 1.251 156 C CA -0.959 58.080 59.018 0.036 0.000 1.593 156 C CB 1.217 28.991 27.740 0.057 0.000 2.104 156 C HN 0.632 nan 8.230 nan 0.000 0.476 157 V N 3.492 123.391 119.914 -0.025 0.000 2.398 157 V HA 0.547 4.670 4.120 0.006 0.000 0.286 157 V C 0.115 176.180 176.094 -0.049 0.000 1.026 157 V CA -0.334 61.920 62.300 -0.076 0.000 0.868 157 V CB 1.234 33.015 31.823 -0.071 0.000 0.982 157 V HN 0.974 nan 8.190 nan 0.000 0.443 158 L N 1.592 122.762 121.223 -0.088 0.000 2.346 158 L HA 0.774 5.117 4.340 0.006 0.000 0.276 158 L C -0.850 175.962 176.870 -0.097 0.000 1.006 158 L CA -0.421 54.385 54.840 -0.056 0.000 0.817 158 L CB 2.111 44.157 42.059 -0.022 0.000 1.272 158 L HN 0.467 nan 8.230 nan 0.000 0.421 159 D N 5.377 125.747 120.400 -0.050 0.000 2.396 159 D HA 0.309 4.952 4.640 0.006 0.000 0.225 159 D C -0.304 175.995 176.300 -0.002 0.000 1.121 159 D CA -0.244 53.726 54.000 -0.051 0.000 0.853 159 D CB 1.281 42.066 40.800 -0.025 0.000 1.043 159 D HN 0.638 nan 8.370 nan 0.000 0.500 160 M N 4.429 124.046 119.600 0.028 0.000 2.821 160 M HA 0.138 4.622 4.480 0.006 0.000 0.305 160 M C 1.627 177.978 176.300 0.085 0.000 1.466 160 M CA -0.124 55.236 55.300 0.100 0.000 1.526 160 M CB 0.576 33.318 32.600 0.237 0.000 1.321 160 M HN 0.189 nan 8.290 nan 0.000 0.492 161 R N 0.433 120.962 120.500 0.049 0.000 2.105 161 R HA -0.125 4.218 4.340 0.006 0.000 0.239 161 R C 2.161 178.485 176.300 0.039 0.000 1.135 161 R CA 1.948 58.070 56.100 0.037 0.000 0.967 161 R CB -0.107 30.207 30.300 0.023 0.000 0.861 161 R HN 0.682 nan 8.270 nan 0.000 0.442 162 S N -0.919 114.804 115.700 0.039 0.000 2.562 162 S HA 0.017 4.491 4.470 0.006 0.000 0.221 162 S C 1.549 176.169 174.600 0.033 0.000 0.975 162 S CA 0.511 58.729 58.200 0.029 0.000 0.918 162 S CB 0.273 63.485 63.200 0.020 0.000 0.772 162 S HN 0.190 nan 8.310 nan 0.000 0.531 163 M N 1.027 120.661 119.600 0.057 0.000 2.306 163 M HA 0.280 4.763 4.480 0.006 0.000 0.292 163 M C -0.522 175.837 176.300 0.098 0.000 1.018 163 M CA 0.050 55.384 55.300 0.058 0.000 1.007 163 M CB 0.509 33.137 32.600 0.047 0.000 1.510 163 M HN -0.002 nan 8.290 nan 0.000 0.537 164 D N 1.602 122.060 120.400 0.096 0.000 2.812 164 D HA -0.229 4.414 4.640 0.006 0.000 0.237 164 D C -1.403 174.997 176.300 0.166 0.000 1.162 164 D CA 0.877 54.932 54.000 0.090 0.000 0.740 164 D CB -0.573 40.263 40.800 0.059 0.000 1.000 164 D HN 0.247 nan 8.370 nan 0.000 0.416 165 F N 1.252 121.192 119.950 -0.016 0.000 2.536 165 F HA 0.453 4.984 4.527 0.006 0.000 0.322 165 F C -0.596 175.187 175.800 -0.028 0.000 1.144 165 F CA -0.722 57.264 58.000 -0.023 0.000 0.924 165 F CB 1.094 40.080 39.000 -0.023 0.000 1.181 165 F HN -0.230 nan 8.300 nan 0.000 0.438 166 K N 3.936 123.899 120.400 -0.729 0.000 2.203 166 K HA 0.798 5.122 4.320 0.006 0.000 0.251 166 K C -1.221 174.839 176.600 -0.899 0.000 0.944 166 K CA -0.889 55.029 56.287 -0.614 0.000 0.829 166 K CB 2.161 34.471 32.500 -0.315 0.000 1.125 166 K HN 0.689 nan 8.250 nan 0.000 0.430 167 S N 0.859 116.190 115.700 -0.616 0.000 2.542 167 S HA 0.311 4.785 4.470 0.006 0.000 0.276 167 S C -1.186 173.174 174.600 -0.400 0.000 1.148 167 S CA -1.211 56.671 58.200 -0.530 0.000 0.886 167 S CB 0.805 63.697 63.200 -0.513 0.000 1.109 167 S HN 0.619 nan 8.310 nan 0.000 0.458 168 N N 1.187 119.561 118.700 -0.542 0.000 2.530 168 N HA 0.728 5.471 4.740 0.006 0.000 0.277 168 N C -0.277 174.814 175.510 -0.698 0.000 1.168 168 N CA -0.242 52.420 53.050 -0.647 0.000 0.979 168 N CB 1.184 39.042 38.487 -1.048 0.000 1.141 168 N HN 0.884 nan 8.380 nan 0.000 0.459 169 S N -0.357 115.168 115.700 -0.293 0.000 2.625 169 S HA 0.883 5.356 4.470 0.006 0.000 0.271 169 S C -1.458 173.275 174.600 0.221 0.000 1.161 169 S CA -0.983 57.210 58.200 -0.012 0.000 0.820 169 S CB 1.656 64.881 63.200 0.041 0.000 1.137 169 S HN 0.677 nan 8.310 nan 0.000 0.470 170 A N 0.341 123.343 122.820 0.303 0.000 2.556 170 A HA 0.849 5.173 4.320 0.006 0.000 0.294 170 A C -1.470 176.417 177.584 0.504 0.000 1.091 170 A CA -0.832 51.433 52.037 0.379 0.000 0.704 170 A CB 1.664 20.910 19.000 0.410 0.000 1.300 170 A HN 1.328 nan 8.150 nan 0.000 0.406 171 V N 0.574 120.812 119.914 0.539 0.000 2.531 171 V HA 0.739 4.863 4.120 0.006 0.000 0.301 171 V C 0.145 176.577 176.094 0.563 0.000 1.034 171 V CA -0.152 62.504 62.300 0.594 0.000 0.865 171 V CB 1.324 33.468 31.823 0.534 0.000 0.995 171 V HN 1.464 nan 8.190 nan 0.000 0.424 172 A N 5.208 128.330 122.820 0.503 0.000 2.343 172 A HA 0.963 5.287 4.320 0.006 0.000 0.316 172 A C -1.178 176.674 177.584 0.447 0.000 1.104 172 A CA -0.558 51.587 52.037 0.179 0.000 0.768 172 A CB 1.089 19.916 19.000 -0.288 0.000 1.213 172 A HN 1.238 nan 8.150 nan 0.000 0.456 173 W N 1.328 122.687 121.300 0.100 0.000 3.062 173 W HA 0.834 5.497 4.660 0.006 0.000 0.336 173 W C -0.614 175.681 176.519 -0.372 0.000 1.224 173 W CA -0.590 56.785 57.345 0.049 0.000 1.159 173 W CB 1.083 30.634 29.460 0.152 0.000 1.454 173 W HN 0.996 nan 8.180 nan 0.000 0.569 174 S N -0.087 115.392 115.700 -0.368 0.000 2.587 174 S HA 0.290 4.764 4.470 0.006 0.000 0.269 174 S C -0.689 173.867 174.600 -0.075 0.000 1.154 174 S CA -0.334 57.556 58.200 -0.516 0.000 0.824 174 S CB 0.829 63.289 63.200 -1.234 0.000 1.118 174 S HN 0.776 nan 8.310 nan 0.000 0.462 175 N N 1.219 119.911 118.700 -0.013 0.000 2.214 175 N HA 0.237 4.980 4.740 0.006 0.000 0.214 175 N C -0.219 175.322 175.510 0.051 0.000 1.132 175 N CA -0.434 52.662 53.050 0.077 0.000 0.856 175 N CB 0.036 38.584 38.487 0.102 0.000 1.020 175 N HN 0.371 nan 8.380 nan 0.000 0.509 176 K N 0.202 120.605 120.400 0.004 0.000 2.276 176 K HA 0.088 4.412 4.320 0.006 0.000 0.259 176 K C 0.593 177.273 176.600 0.133 0.000 1.001 176 K CA 0.377 56.693 56.287 0.049 0.000 0.927 176 K CB 0.583 33.099 32.500 0.026 0.000 0.969 176 K HN 0.320 nan 8.250 nan 0.000 0.490 177 S N -0.391 115.368 115.700 0.098 0.000 2.540 177 S HA -0.020 4.453 4.470 0.006 0.000 0.218 177 S C 0.316 174.964 174.600 0.079 0.000 0.977 177 S CA -0.134 58.123 58.200 0.095 0.000 0.918 177 S CB -0.009 63.228 63.200 0.061 0.000 0.806 177 S HN 0.700 nan 8.310 nan 0.000 0.496 178 D N 0.872 121.324 120.400 0.086 0.000 2.755 178 D HA 0.205 4.848 4.640 0.006 0.000 0.257 178 D C -0.411 175.954 176.300 0.110 0.000 1.291 178 D CA -0.771 53.266 54.000 0.062 0.000 0.836 178 D CB -0.646 40.172 40.800 0.030 0.000 1.059 178 D HN 0.425 nan 8.370 nan 0.000 0.486 179 F N 1.178 121.110 119.950 -0.030 0.000 2.477 179 F HA 0.722 5.253 4.527 0.006 0.000 0.335 179 F C -1.085 174.703 175.800 -0.021 0.000 1.130 179 F CA -0.835 57.140 58.000 -0.041 0.000 0.948 179 F CB 1.484 40.454 39.000 -0.051 0.000 1.154 179 F HN 0.073 nan 8.300 nan 0.000 0.439 180 A N 3.906 126.370 122.820 -0.594 0.000 2.392 180 A HA 0.558 4.881 4.320 0.006 0.000 0.283 180 A C 0.240 177.446 177.584 -0.630 0.000 1.197 180 A CA -0.349 51.343 52.037 -0.576 0.000 0.895 180 A CB 0.597 19.431 19.000 -0.276 0.000 1.400 180 A HN 0.972 nan 8.150 nan 0.000 0.461 181 c N -0.976 117.432 118.600 -0.320 0.000 2.590 181 c HA 0.322 4.895 4.570 0.006 0.000 0.272 181 c C 2.945 177.072 174.090 0.062 0.000 1.338 181 c CA 0.614 56.889 56.329 -0.090 0.000 1.746 181 c CB -1.238 41.310 42.510 0.062 0.000 2.020 181 c HN 0.869 nan 8.230 nan 0.000 0.531 182 A N 2.802 125.544 122.820 -0.131 0.000 1.908 182 A HA -0.184 4.139 4.320 0.006 0.000 0.218 182 A C 1.252 178.703 177.584 -0.223 0.000 1.181 182 A CA 2.053 53.835 52.037 -0.425 0.000 0.627 182 A CB -0.759 17.904 19.000 -0.561 0.000 0.818 182 A HN 0.803 nan 8.150 nan 0.000 0.445 183 N N -1.197 117.407 118.700 -0.159 0.000 2.839 183 N HA 0.566 5.310 4.740 0.006 0.000 0.314 183 N C 0.171 175.641 175.510 -0.067 0.000 1.449 183 N CA 0.480 53.471 53.050 -0.098 0.000 1.050 183 N CB 0.854 39.284 38.487 -0.096 0.000 1.364 183 N HN 0.229 nan 8.380 nan 0.000 0.512 184 A N -0.409 122.378 122.820 -0.055 0.000 2.013 184 A HA 0.327 4.650 4.320 0.006 0.000 0.204 184 A C 0.432 177.783 177.584 -0.388 0.000 1.262 184 A CA 0.182 52.135 52.037 -0.141 0.000 0.800 184 A CB -0.087 18.836 19.000 -0.129 0.000 0.909 184 A HN 0.319 nan 8.150 nan 0.000 0.472 185 F N 1.088 121.025 119.950 -0.021 0.000 2.805 185 F HA 0.140 4.670 4.527 0.006 0.000 0.317 185 F C 1.494 177.250 175.800 -0.072 0.000 1.146 185 F CA -0.289 57.673 58.000 -0.064 0.000 1.265 185 F CB 0.310 39.192 39.000 -0.197 0.000 0.992 185 F HN 0.314 nan 8.300 nan 0.000 0.511 186 N N 0.050 118.780 118.700 0.049 0.000 2.244 186 N HA -0.192 4.551 4.740 0.006 0.000 0.183 186 N C 0.907 176.425 175.510 0.013 0.000 1.016 186 N CA 1.432 54.491 53.050 0.015 0.000 0.866 186 N CB -0.897 37.575 38.487 -0.026 0.000 0.980 186 N HN 0.337 nan 8.380 nan 0.000 0.430 187 N N -0.578 118.125 118.700 0.006 0.000 2.573 187 N HA 0.030 4.774 4.740 0.006 0.000 0.187 187 N C -0.455 175.073 175.510 0.030 0.000 1.107 187 N CA 0.128 53.181 53.050 0.005 0.000 0.918 187 N CB 0.120 38.597 38.487 -0.017 0.000 0.966 187 N HN 0.109 nan 8.380 nan 0.000 0.448 188 S N 0.432 116.172 115.700 0.065 0.000 2.578 188 S HA 0.361 4.835 4.470 0.006 0.000 0.283 188 S C 0.163 174.794 174.600 0.051 0.000 1.195 188 S CA -0.636 57.611 58.200 0.078 0.000 1.050 188 S CB 1.463 64.752 63.200 0.149 0.000 1.012 188 S HN 0.072 nan 8.310 nan 0.000 0.511 189 I N 4.380 124.973 120.570 0.039 0.000 2.357 189 I HA 0.092 4.266 4.170 0.006 0.000 0.300 189 I C 0.249 176.387 176.117 0.035 0.000 1.159 189 I CA -0.136 61.183 61.300 0.031 0.000 1.339 189 I CB -0.350 37.666 38.000 0.027 0.000 1.458 189 I HN 0.440 nan 8.210 nan 0.000 0.577 190 I N 6.518 127.106 120.570 0.029 0.000 2.440 190 I HA 0.513 4.686 4.170 0.006 0.000 0.294 190 I C -2.387 173.766 176.117 0.061 0.000 0.995 190 I CA -2.738 58.582 61.300 0.033 0.000 1.306 190 I CB 0.402 38.334 38.000 -0.113 0.000 1.407 190 I HN 0.228 nan 8.210 nan 0.000 0.501 191 P HA 0.205 nan 4.420 nan 0.000 0.276 191 P C 0.274 177.626 177.300 0.088 0.000 1.253 191 P CA -0.014 63.141 63.100 0.092 0.000 0.766 191 P CB 0.679 32.447 31.700 0.114 0.000 0.845 192 E N 2.197 122.441 120.200 0.073 0.000 2.200 192 E HA -0.296 4.057 4.350 0.006 0.000 0.211 192 E C 1.206 177.863 176.600 0.096 0.000 1.048 192 E CA 2.036 58.481 56.400 0.076 0.000 0.851 192 E CB -0.530 29.204 29.700 0.057 0.000 0.747 192 E HN 0.604 nan 8.360 nan 0.000 0.462 193 D N 0.845 121.299 120.400 0.091 0.000 2.392 193 D HA -0.080 4.563 4.640 0.006 0.000 0.228 193 D C -0.066 176.304 176.300 0.116 0.000 1.003 193 D CA 0.462 54.521 54.000 0.098 0.000 0.917 193 D CB -0.617 40.231 40.800 0.081 0.000 0.890 193 D HN -0.054 nan 8.370 nan 0.000 0.532 194 T N 1.560 116.176 114.554 0.104 0.000 2.867 194 T HA 0.049 4.403 4.350 0.006 0.000 0.297 194 T C -0.204 174.491 174.700 -0.009 0.000 0.989 194 T CA -0.391 61.719 62.100 0.018 0.000 1.159 194 T CB 0.053 68.855 68.868 -0.111 0.000 0.928 194 T HN 0.086 nan 8.240 nan 0.000 0.538 195 F N 4.513 124.324 119.950 -0.233 0.000 2.412 195 F HA 0.555 5.085 4.527 0.006 0.000 0.348 195 F C -0.983 174.543 175.800 -0.457 0.000 1.102 195 F CA -1.619 56.267 58.000 -0.190 0.000 1.196 195 F CB 0.146 39.078 39.000 -0.113 0.000 1.144 195 F HN 0.410 nan 8.300 nan 0.000 0.541 196 F N 6.445 125.914 119.950 -0.801 0.000 2.507 196 F HA 0.495 5.025 4.527 0.006 0.000 0.325 196 F C -1.786 173.467 175.800 -0.911 0.000 1.116 196 F CA -1.634 55.935 58.000 -0.718 0.000 0.930 196 F CB 1.075 39.865 39.000 -0.349 0.000 1.146 196 F HN 0.424 nan 8.300 nan 0.000 0.447 197 P HA 0.190 nan 4.420 nan 0.000 0.339 197 P C 0.124 177.372 177.300 -0.086 0.000 1.376 197 P CA -0.372 62.571 63.100 -0.261 0.000 0.797 197 P CB 0.084 31.767 31.700 -0.029 0.000 1.872 198 S N 0.000 115.700 115.700 -0.000 0.000 2.498 198 S HA 0.000 4.474 4.470 0.006 0.000 0.327 198 S CA 0.000 58.209 58.200 0.014 0.000 1.107 198 S CB 0.000 63.211 63.200 0.018 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517