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 2nvy_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDQENERNIS RLWRAFRTVK EMVKDRGYFI TQEEVELPLE DFKAKYCDSM DATA SEQUENCE GRPQRKMMSF QANPTEESIS KFPDMGSLWV EFCDEPSVGV KTMKTFVIHI DATA SEQUENCE QEKNFQTGIF VYQNNITPSA MKLVPSIPPA TIETFNEAAL VVNITHHELV DATA SEQUENCE PKHIRLSSDE KRELLKRYRL KESQLPRIQR ADPVALYLGL KRGEVVKIIR DATA SEQUENCE KSETSGRYAS YRICM 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 D N 2.048 122.450 120.400 0.002 0.000 2.562 2 D HA 0.092 4.732 4.640 0.000 0.000 0.246 2 D C 0.706 177.011 176.300 0.008 0.000 1.347 2 D CA 0.277 54.279 54.000 0.004 0.000 0.800 2 D CB 0.707 41.508 40.800 0.001 0.000 1.111 2 D HN 0.807 nan 8.370 nan 0.000 0.508 3 Q N 0.751 120.555 119.800 0.008 0.000 1.839 3 Q HA -0.328 4.012 4.340 0.000 0.000 0.446 3 Q C 0.913 176.922 176.000 0.014 0.000 0.863 3 Q CA 1.510 57.319 55.803 0.010 0.000 0.739 3 Q CB -0.806 27.938 28.738 0.010 0.000 4.169 3 Q HN -0.041 nan 8.270 nan 0.000 0.776 4 E N 0.552 120.761 120.200 0.016 0.000 2.007 4 E HA -0.236 4.114 4.350 0.000 0.000 0.194 4 E C 1.779 178.393 176.600 0.023 0.000 0.999 4 E CA 1.290 57.702 56.400 0.019 0.000 0.811 4 E CB -0.950 28.762 29.700 0.020 0.000 0.762 4 E HN 0.656 nan 8.360 nan 0.000 0.450 5 N N 1.199 119.913 118.700 0.023 0.000 2.171 5 N HA -0.321 4.419 4.740 0.000 0.000 0.200 5 N C 1.776 177.306 175.510 0.033 0.000 0.991 5 N CA 2.225 55.292 53.050 0.028 0.000 0.906 5 N CB -0.054 38.447 38.487 0.023 0.000 1.060 5 N HN 0.074 nan 8.380 nan 0.000 0.510 6 E N 1.121 121.336 120.200 0.026 0.000 2.026 6 E HA -0.237 4.113 4.350 0.000 0.000 0.206 6 E C 2.221 178.844 176.600 0.038 0.000 1.028 6 E CA 2.455 58.870 56.400 0.025 0.000 0.845 6 E CB -0.519 29.191 29.700 0.016 0.000 0.772 6 E HN 0.658 nan 8.360 nan 0.000 0.462 7 R N 0.025 120.547 120.500 0.036 0.000 2.115 7 R HA 0.015 4.355 4.340 0.000 0.000 0.230 7 R C 2.157 178.486 176.300 0.049 0.000 1.111 7 R CA 1.438 57.565 56.100 0.046 0.000 0.976 7 R CB -0.669 29.653 30.300 0.036 0.000 0.870 7 R HN 0.114 nan 8.270 nan 0.000 0.445 8 N N 0.937 119.662 118.700 0.041 0.000 2.348 8 N HA -0.107 4.633 4.740 0.000 0.000 0.185 8 N C 1.565 177.107 175.510 0.053 0.000 1.019 8 N CA 1.135 54.209 53.050 0.040 0.000 0.880 8 N CB 0.025 38.533 38.487 0.036 0.000 0.965 8 N HN 0.357 nan 8.380 nan 0.000 0.437 9 I N -0.455 120.158 120.570 0.071 0.000 2.277 9 I HA -0.168 4.002 4.170 0.000 0.000 0.243 9 I C 2.417 178.594 176.117 0.100 0.000 1.094 9 I CA 0.521 61.887 61.300 0.110 0.000 1.393 9 I CB -0.269 37.809 38.000 0.131 0.000 1.078 9 I HN -0.002 nan 8.210 nan 0.000 0.417 10 S N 0.481 116.255 115.700 0.124 0.000 2.400 10 S HA -0.190 4.280 4.470 0.000 0.000 0.232 10 S C 2.171 176.844 174.600 0.121 0.000 1.025 10 S CA 1.430 59.777 58.200 0.245 0.000 0.993 10 S CB -0.186 63.156 63.200 0.237 0.000 0.808 10 S HN 0.268 nan 8.310 nan 0.000 0.478 11 R N 0.057 120.578 120.500 0.035 0.000 2.070 11 R HA -0.065 4.275 4.340 0.000 0.000 0.233 11 R C 2.273 178.530 176.300 -0.071 0.000 1.137 11 R CA 1.620 57.701 56.100 -0.031 0.000 0.945 11 R CB -0.682 29.610 30.300 -0.012 0.000 0.845 11 R HN 0.350 nan 8.270 nan 0.000 0.430 12 L N 0.329 121.526 121.223 -0.044 0.000 2.265 12 L HA -0.157 4.183 4.340 0.000 0.000 0.215 12 L C 1.867 178.579 176.870 -0.263 0.000 1.117 12 L CA 1.431 56.226 54.840 -0.075 0.000 0.782 12 L CB -0.321 41.741 42.059 0.006 0.000 0.914 12 L HN 0.302 nan 8.230 nan 0.000 0.441 13 W N 0.085 121.014 121.300 -0.618 0.000 2.441 13 W HA -0.047 4.613 4.660 0.000 0.000 0.302 13 W C 2.562 178.822 176.519 -0.432 0.000 1.191 13 W CA 1.179 57.914 57.345 -1.017 0.000 1.327 13 W CB -0.372 28.471 29.460 -1.028 0.000 1.128 13 W HN -0.067 nan 8.180 nan 0.000 0.522 14 R N 0.394 120.399 120.500 -0.824 0.000 2.070 14 R HA -0.146 4.194 4.340 0.000 0.000 0.232 14 R C 2.480 178.524 176.300 -0.427 0.000 1.138 14 R CA 2.040 57.657 56.100 -0.806 0.000 0.936 14 R CB -1.108 28.853 30.300 -0.566 0.000 0.839 14 R HN 0.248 nan 8.270 nan 0.000 0.429 15 A N 0.554 123.216 122.820 -0.263 0.000 1.997 15 A HA -0.248 4.072 4.320 0.000 0.000 0.221 15 A C 1.952 179.498 177.584 -0.063 0.000 1.172 15 A CA 1.510 53.464 52.037 -0.138 0.000 0.645 15 A CB -0.720 18.244 19.000 -0.060 0.000 0.813 15 A HN 0.427 nan 8.150 nan 0.000 0.454 16 F N 0.375 120.175 119.950 -0.250 0.000 2.084 16 F HA -0.132 4.395 4.527 0.000 0.000 0.296 16 F C 2.387 178.087 175.800 -0.167 0.000 1.111 16 F CA 1.954 59.838 58.000 -0.193 0.000 1.224 16 F CB -0.363 38.424 39.000 -0.354 0.000 0.991 16 F HN 0.256 nan 8.300 nan 0.000 0.471 17 R N -0.402 119.983 120.500 -0.192 0.000 2.103 17 R HA -0.184 4.156 4.340 0.000 0.000 0.242 17 R C 2.021 178.175 176.300 -0.244 0.000 1.142 17 R CA 2.179 58.137 56.100 -0.237 0.000 0.960 17 R CB -0.835 29.277 30.300 -0.314 0.000 0.858 17 R HN 0.277 nan 8.270 nan 0.000 0.439 18 T N 0.452 114.859 114.554 -0.245 0.000 2.708 18 T HA -0.090 4.260 4.350 0.000 0.000 0.266 18 T C 1.812 176.369 174.700 -0.239 0.000 1.037 18 T CA 1.601 63.572 62.100 -0.215 0.000 1.146 18 T CB -0.105 68.637 68.868 -0.210 0.000 0.865 18 T HN 0.136 nan 8.240 nan 0.000 0.435 19 V N 1.778 121.524 119.914 -0.281 0.000 2.332 19 V HA -0.183 3.937 4.120 0.000 0.000 0.248 19 V C 2.576 178.537 176.094 -0.221 0.000 1.055 19 V CA 1.386 63.503 62.300 -0.304 0.000 1.038 19 V CB -0.571 31.134 31.823 -0.198 0.000 0.651 19 V HN 0.358 nan 8.190 nan 0.000 0.450 20 K N 0.548 120.782 120.400 -0.277 0.000 2.001 20 K HA -0.229 4.091 4.320 0.000 0.000 0.214 20 K C 2.146 178.672 176.600 -0.122 0.000 1.050 20 K CA 2.036 58.190 56.287 -0.220 0.000 0.934 20 K CB -0.494 31.816 32.500 -0.316 0.000 0.718 20 K HN 0.601 nan 8.250 nan 0.000 0.443 21 E N 0.431 120.561 120.200 -0.117 0.000 2.153 21 E HA -0.154 4.196 4.350 0.000 0.000 0.194 21 E C 1.997 178.574 176.600 -0.038 0.000 0.988 21 E CA 0.969 57.352 56.400 -0.029 0.000 0.811 21 E CB -0.075 29.626 29.700 0.002 0.000 0.746 21 E HN 0.264 nan 8.360 nan 0.000 0.466 22 M N 0.248 119.716 119.600 -0.219 0.000 2.160 22 M HA -0.123 4.357 4.480 0.000 0.000 0.264 22 M C 2.158 178.231 176.300 -0.378 0.000 1.073 22 M CA 1.074 56.005 55.300 -0.616 0.000 1.142 22 M CB 0.140 32.180 32.600 -0.933 0.000 1.358 22 M HN -0.030 nan 8.290 nan 0.000 0.422 23 V N 1.392 121.156 119.914 -0.249 0.000 2.231 23 V HA -0.363 3.757 4.120 0.000 0.000 0.248 23 V C 2.404 178.546 176.094 0.081 0.000 1.054 23 V CA 2.508 64.733 62.300 -0.126 0.000 1.015 23 V CB -0.958 30.816 31.823 -0.082 0.000 0.638 23 V HN 0.574 nan 8.190 nan 0.000 0.444 24 K N -0.139 120.293 120.400 0.053 0.000 2.044 24 K HA -0.265 4.055 4.320 0.000 0.000 0.210 24 K C 1.803 178.462 176.600 0.098 0.000 1.049 24 K CA 2.227 58.567 56.287 0.088 0.000 0.927 24 K CB -0.347 32.173 32.500 0.033 0.000 0.713 24 K HN 0.435 nan 8.250 nan 0.000 0.443 25 D N 0.115 120.558 120.400 0.071 0.000 2.309 25 D HA -0.108 4.532 4.640 0.000 0.000 0.212 25 D C 1.857 178.219 176.300 0.102 0.000 0.968 25 D CA 0.774 54.837 54.000 0.104 0.000 0.882 25 D CB 0.064 40.966 40.800 0.170 0.000 0.918 25 D HN 0.301 nan 8.370 nan 0.000 0.503 26 R N -0.759 119.799 120.500 0.097 0.000 2.093 26 R HA 0.131 4.471 4.340 0.000 0.000 0.224 26 R C 1.428 177.785 176.300 0.096 0.000 1.101 26 R CA 1.123 57.292 56.100 0.116 0.000 0.979 26 R CB 0.325 30.756 30.300 0.219 0.000 0.877 26 R HN 0.202 nan 8.270 nan 0.000 0.441 27 G N -0.981 107.878 108.800 0.099 0.000 2.789 27 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 27 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 27 G C -0.594 174.249 174.900 -0.095 0.000 0.980 27 G CA -0.755 44.342 45.100 -0.006 0.000 0.848 27 G HN 0.097 nan 8.290 nan 0.000 0.591 28 Y N -0.134 120.225 120.300 0.098 0.000 2.320 28 Y HA 0.597 5.147 4.550 0.000 0.000 0.324 28 Y C 0.532 176.530 175.900 0.162 0.000 1.190 28 Y CA -1.159 57.023 58.100 0.137 0.000 1.215 28 Y CB 0.854 39.377 38.460 0.105 0.000 1.221 28 Y HN 0.095 nan 8.280 nan 0.000 0.486 29 F N 5.154 125.232 119.950 0.212 0.000 2.502 29 F HA 0.292 4.819 4.527 0.000 0.000 0.361 29 F C -0.573 175.320 175.800 0.154 0.000 1.157 29 F CA -0.073 58.017 58.000 0.149 0.000 1.096 29 F CB -0.495 38.582 39.000 0.128 0.000 1.141 29 F HN 0.210 nan 8.300 nan 0.000 0.579 30 I N 5.115 125.595 120.570 -0.151 0.000 2.498 30 I HA 0.172 4.342 4.170 0.000 0.000 0.290 30 I C -0.084 175.853 176.117 -0.299 0.000 1.032 30 I CA -0.998 60.228 61.300 -0.123 0.000 1.073 30 I CB 2.139 40.127 38.000 -0.020 0.000 1.251 30 I HN 0.412 nan 8.210 nan 0.000 0.426 31 T N 1.352 115.776 114.554 -0.217 0.000 2.817 31 T HA 0.006 4.356 4.350 0.000 0.000 0.295 31 T C 0.755 175.403 174.700 -0.087 0.000 0.958 31 T CA -0.365 61.638 62.100 -0.161 0.000 1.157 31 T CB 1.254 70.101 68.868 -0.035 0.000 0.898 31 T HN 0.633 nan 8.240 nan 0.000 0.536 32 Q N 1.927 121.678 119.800 -0.082 0.000 2.449 32 Q HA -0.169 4.171 4.340 0.000 0.000 0.214 32 Q C 1.741 177.738 176.000 -0.006 0.000 0.986 32 Q CA 1.746 57.526 55.803 -0.038 0.000 0.893 32 Q CB -0.316 28.403 28.738 -0.032 0.000 0.940 32 Q HN 0.938 nan 8.270 nan 0.000 0.477 33 E N -0.132 120.067 120.200 -0.002 0.000 2.015 33 E HA -0.201 4.149 4.350 0.000 0.000 0.191 33 E C 1.732 178.360 176.600 0.047 0.000 0.991 33 E CA 1.220 57.636 56.400 0.027 0.000 0.802 33 E CB -0.205 29.512 29.700 0.030 0.000 0.759 33 E HN 0.466 nan 8.360 nan 0.000 0.447 34 E N 0.579 120.800 120.200 0.035 0.000 2.338 34 E HA -0.133 4.217 4.350 0.000 0.000 0.197 34 E C 1.907 178.533 176.600 0.044 0.000 1.007 34 E CA 0.283 56.714 56.400 0.051 0.000 0.849 34 E CB 0.291 29.999 29.700 0.013 0.000 0.774 34 E HN 0.038 nan 8.360 nan 0.000 0.506 35 V N 0.940 120.861 119.914 0.011 0.000 2.255 35 V HA -0.189 3.931 4.120 0.000 0.000 0.243 35 V C 1.410 177.545 176.094 0.069 0.000 1.038 35 V CA 1.634 63.937 62.300 0.005 0.000 1.008 35 V CB -0.225 31.592 31.823 -0.010 0.000 0.645 35 V HN 0.200 nan 8.190 nan 0.000 0.449 36 E N 0.688 120.935 120.200 0.078 0.000 2.322 36 E HA 0.046 4.396 4.350 0.000 0.000 0.195 36 E C 0.271 176.980 176.600 0.181 0.000 1.198 36 E CA -0.324 56.145 56.400 0.115 0.000 1.132 36 E CB -0.184 29.562 29.700 0.076 0.000 1.213 36 E HN 0.389 nan 8.360 nan 0.000 0.450 37 L N 2.402 123.770 121.223 0.241 0.000 2.597 37 L HA 0.097 4.437 4.340 0.000 0.000 0.271 37 L C -2.244 174.845 176.870 0.365 0.000 1.157 37 L CA -1.311 53.698 54.840 0.281 0.000 0.928 37 L CB 0.146 42.417 42.059 0.352 0.000 1.216 37 L HN -0.135 nan 8.230 nan 0.000 0.481 38 P HA -0.060 nan 4.420 nan 0.000 0.269 38 P C 0.699 177.739 177.300 -0.433 0.000 1.215 38 P CA -0.415 62.693 63.100 0.013 0.000 0.780 38 P CB 0.851 32.536 31.700 -0.025 0.000 0.898 39 L N 2.502 123.067 121.223 -1.097 0.000 1.963 39 L HA -0.254 4.086 4.340 0.000 0.000 0.220 39 L C 2.351 178.849 176.870 -0.620 0.000 1.076 39 L CA 2.341 56.232 54.840 -1.582 0.000 0.772 39 L CB -1.575 39.691 42.059 -1.321 0.000 0.892 39 L HN 0.364 nan 8.230 nan 0.000 0.435 40 E N -0.404 119.573 120.200 -0.372 0.000 2.118 40 E HA -0.237 4.113 4.350 0.000 0.000 0.195 40 E C 1.894 178.398 176.600 -0.160 0.000 0.992 40 E CA 1.567 57.844 56.400 -0.205 0.000 0.804 40 E CB -0.300 29.311 29.700 -0.148 0.000 0.741 40 E HN 0.607 nan 8.360 nan 0.000 0.458 41 D N -0.726 119.585 120.400 -0.148 0.000 2.092 41 D HA -0.182 4.458 4.640 0.000 0.000 0.193 41 D C 1.665 177.907 176.300 -0.097 0.000 0.994 41 D CA 1.040 54.977 54.000 -0.106 0.000 0.828 41 D CB -0.509 40.258 40.800 -0.055 0.000 0.963 41 D HN 0.252 nan 8.370 nan 0.000 0.450 42 F N 1.554 121.378 119.950 -0.210 0.000 2.154 42 F HA -0.240 4.287 4.527 0.000 0.000 0.301 42 F C 2.108 177.859 175.800 -0.083 0.000 1.087 42 F CA 1.558 59.496 58.000 -0.103 0.000 1.274 42 F CB 0.062 38.903 39.000 -0.265 0.000 1.009 42 F HN -0.157 nan 8.300 nan 0.000 0.485 43 K N 0.147 120.484 120.400 -0.105 0.000 1.985 43 K HA -0.131 4.189 4.320 0.000 0.000 0.210 43 K C 2.397 178.865 176.600 -0.220 0.000 1.047 43 K CA 1.376 57.571 56.287 -0.153 0.000 0.932 43 K CB -0.706 31.742 32.500 -0.086 0.000 0.716 43 K HN 0.327 nan 8.250 nan 0.000 0.439 44 A N 1.450 124.153 122.820 -0.194 0.000 1.873 44 A HA -0.260 4.060 4.320 0.000 0.000 0.218 44 A C 2.007 179.420 177.584 -0.285 0.000 1.193 44 A CA 1.915 53.834 52.037 -0.197 0.000 0.629 44 A CB -0.510 18.394 19.000 -0.161 0.000 0.826 44 A HN 0.242 nan 8.150 nan 0.000 0.447 45 K N -2.306 117.850 120.400 -0.407 0.000 2.280 45 K HA -0.121 4.199 4.320 0.000 0.000 0.202 45 K C 0.171 176.207 176.600 -0.940 0.000 1.047 45 K CA 1.388 57.262 56.287 -0.688 0.000 0.942 45 K CB -0.124 31.858 32.500 -0.864 0.000 0.739 45 K HN 0.715 nan 8.250 nan 0.000 0.457 46 Y N -2.133 117.892 120.300 -0.458 0.000 2.738 46 Y HA 0.224 4.774 4.550 0.000 0.000 0.249 46 Y C -0.298 175.380 175.900 -0.370 0.000 1.157 46 Y CA -1.012 56.792 58.100 -0.493 0.000 1.189 46 Y CB 0.783 38.731 38.460 -0.853 0.000 1.262 46 Y HN -0.104 nan 8.280 nan 0.000 0.554 47 C N 2.486 121.678 119.300 -0.179 0.000 2.455 47 C HA 0.374 4.834 4.460 0.000 0.000 0.320 47 C C -0.238 174.702 174.990 -0.084 0.000 1.226 47 C CA -1.012 57.934 59.018 -0.120 0.000 1.569 47 C CB 0.159 27.829 27.740 -0.116 0.000 2.200 47 C HN 0.540 nan 8.230 nan 0.000 0.491 48 D N 1.682 122.049 120.400 -0.054 0.000 2.357 48 D HA 0.077 4.717 4.640 0.000 0.000 0.242 48 D C 0.238 176.516 176.300 -0.036 0.000 1.153 48 D CA -0.165 53.812 54.000 -0.038 0.000 0.918 48 D CB 0.809 41.597 40.800 -0.021 0.000 1.181 48 D HN 0.543 nan 8.370 nan 0.000 0.435 49 S N 0.692 116.374 115.700 -0.031 0.000 4.120 49 S HA 0.275 4.745 4.470 0.000 0.000 0.215 49 S C 0.548 175.136 174.600 -0.020 0.000 1.347 49 S CA -0.601 57.581 58.200 -0.029 0.000 0.889 49 S CB -0.310 62.874 63.200 -0.027 0.000 1.585 49 S HN 0.607 nan 8.310 nan 0.000 0.447 50 M N 1.239 120.827 119.600 -0.019 0.000 1.837 50 M HA 0.350 4.830 4.480 0.000 0.000 0.365 50 M C 1.006 177.299 176.300 -0.011 0.000 0.826 50 M CA 1.354 56.647 55.300 -0.012 0.000 1.170 50 M CB 0.020 32.616 32.600 -0.006 0.000 2.310 50 M HN 0.787 nan 8.290 nan 0.000 0.814 51 G N 1.077 109.867 108.800 -0.016 0.000 2.307 51 G HA2 -0.165 3.796 3.960 0.000 0.000 0.210 51 G HA3 -0.165 3.796 3.960 0.000 0.000 0.210 51 G C 0.179 175.077 174.900 -0.004 0.000 1.005 51 G CA -0.032 45.060 45.100 -0.012 0.000 0.634 51 G HN 0.440 nan 8.290 nan 0.000 0.496 52 R N 1.797 122.297 120.500 -0.000 0.000 2.590 52 R HA 0.393 4.733 4.340 0.000 0.000 0.274 52 R C -2.462 173.839 176.300 0.002 0.000 1.061 52 R CA -0.723 55.383 56.100 0.009 0.000 1.081 52 R CB 0.487 30.794 30.300 0.012 0.000 0.984 52 R HN 0.170 nan 8.270 nan 0.000 0.448 53 P HA 0.094 nan 4.420 nan 0.000 0.291 53 P C -1.178 176.118 177.300 -0.008 0.000 1.378 53 P CA -0.497 62.605 63.100 0.003 0.000 0.853 53 P CB 1.168 32.909 31.700 0.068 0.000 1.002 54 Q N 3.546 123.329 119.800 -0.028 0.000 2.402 54 Q HA 0.175 4.515 4.340 0.000 0.000 0.238 54 Q C 1.082 177.073 176.000 -0.016 0.000 1.126 54 Q CA 0.020 55.820 55.803 -0.006 0.000 0.904 54 Q CB 0.839 29.579 28.738 0.003 0.000 1.357 54 Q HN 0.416 nan 8.270 nan 0.000 0.491 55 R N 1.336 121.840 120.500 0.007 0.000 2.120 55 R HA -0.105 4.235 4.340 0.000 0.000 0.234 55 R C 1.695 178.041 176.300 0.076 0.000 1.123 55 R CA 0.804 56.913 56.100 0.016 0.000 0.975 55 R CB 0.174 30.528 30.300 0.089 0.000 0.866 55 R HN 0.355 nan 8.270 nan 0.000 0.446 56 K N 0.318 120.775 120.400 0.095 0.000 2.189 56 K HA -0.221 4.099 4.320 0.000 0.000 0.207 56 K C 1.882 178.579 176.600 0.162 0.000 1.046 56 K CA 1.768 58.139 56.287 0.140 0.000 0.928 56 K CB -0.162 32.409 32.500 0.119 0.000 0.720 56 K HN 0.328 nan 8.250 nan 0.000 0.458 57 M N -0.656 119.010 119.600 0.110 0.000 2.248 57 M HA -0.011 4.469 4.480 0.000 0.000 0.265 57 M C 2.329 178.713 176.300 0.141 0.000 1.079 57 M CA 1.139 56.525 55.300 0.142 0.000 1.150 57 M CB -0.287 32.394 32.600 0.135 0.000 1.366 57 M HN -0.009 nan 8.290 nan 0.000 0.433 58 M N 0.181 119.726 119.600 -0.092 0.000 2.106 58 M HA -0.132 4.348 4.480 0.000 0.000 0.259 58 M C 0.601 177.021 176.300 0.199 0.000 1.068 58 M CA 0.802 55.872 55.300 -0.382 0.000 1.100 58 M CB -0.550 31.520 32.600 -0.883 0.000 1.351 58 M HN 0.086 nan 8.290 nan 0.000 0.404 59 S N 1.030 116.937 115.700 0.344 0.000 2.691 59 S HA -0.012 4.458 4.470 0.000 0.000 0.320 59 S C -0.362 174.279 174.600 0.068 0.000 1.241 59 S CA 0.400 58.711 58.200 0.184 0.000 1.028 59 S CB -0.451 62.810 63.200 0.101 0.000 0.726 59 S HN 0.345 nan 8.310 nan 0.000 0.488 60 F N -0.520 119.083 119.950 -0.578 0.000 2.631 60 F HA 0.590 5.117 4.527 0.000 0.000 0.308 60 F C -0.695 174.718 175.800 -0.645 0.000 1.097 60 F CA -1.338 56.400 58.000 -0.437 0.000 0.952 60 F CB 1.346 40.309 39.000 -0.062 0.000 1.307 60 F HN 0.443 nan 8.300 nan 0.000 0.450 61 Q N 1.822 121.619 119.800 -0.005 0.000 2.260 61 Q HA 0.759 5.099 4.340 0.000 0.000 0.238 61 Q C -1.387 174.680 176.000 0.111 0.000 0.948 61 Q CA -0.797 55.086 55.803 0.132 0.000 0.895 61 Q CB 1.783 30.856 28.738 0.558 0.000 1.218 61 Q HN 1.046 nan 8.270 nan 0.000 0.470 62 A N 3.660 126.486 122.820 0.010 0.000 2.408 62 A HA 0.471 4.791 4.320 0.000 0.000 0.295 62 A C -1.365 176.422 177.584 0.338 0.000 1.040 62 A CA -0.844 51.274 52.037 0.135 0.000 0.707 62 A CB 1.231 20.155 19.000 -0.126 0.000 1.235 62 A HN 0.793 nan 8.150 nan 0.000 0.418 63 N N 2.370 121.338 118.700 0.446 0.000 2.443 63 N HA 0.521 5.261 4.740 0.000 0.000 0.295 63 N C -2.878 172.877 175.510 0.407 0.000 1.076 63 N CA -1.399 51.906 53.050 0.424 0.000 0.919 63 N CB 1.676 40.320 38.487 0.262 0.000 1.176 63 N HN 0.295 nan 8.380 nan 0.000 0.487 64 P HA -0.020 nan 4.420 nan 0.000 0.267 64 P C -0.046 177.308 177.300 0.091 0.000 1.201 64 P CA 0.123 63.166 63.100 -0.095 0.000 0.775 64 P CB 0.265 31.897 31.700 -0.112 0.000 0.854 65 T N -1.663 112.955 114.554 0.106 0.000 2.904 65 T HA 0.179 4.529 4.350 0.000 0.000 0.290 65 T C 1.133 175.897 174.700 0.106 0.000 1.018 65 T CA -0.556 61.667 62.100 0.205 0.000 1.075 65 T CB 0.603 69.596 68.868 0.208 0.000 0.986 65 T HN 0.365 nan 8.240 nan 0.000 0.523 66 E N 0.754 121.017 120.200 0.104 0.000 2.114 66 E HA -0.276 4.074 4.350 0.000 0.000 0.199 66 E C 1.931 178.554 176.600 0.038 0.000 1.008 66 E CA 1.811 58.243 56.400 0.053 0.000 0.810 66 E CB -0.088 29.640 29.700 0.047 0.000 0.739 66 E HN 0.918 nan 8.360 nan 0.000 0.456 67 E N 0.238 120.469 120.200 0.053 0.000 2.097 67 E HA -0.185 4.165 4.350 0.000 0.000 0.196 67 E C 1.963 178.557 176.600 -0.010 0.000 1.000 67 E CA 1.625 58.039 56.400 0.024 0.000 0.804 67 E CB 0.114 29.838 29.700 0.039 0.000 0.740 67 E HN 0.048 nan 8.360 nan 0.000 0.454 68 S N -0.116 115.590 115.700 0.009 0.000 2.436 68 S HA -0.014 4.456 4.470 0.000 0.000 0.228 68 S C 1.772 176.360 174.600 -0.020 0.000 1.014 68 S CA 0.683 58.883 58.200 0.001 0.000 0.950 68 S CB -0.053 63.175 63.200 0.047 0.000 0.784 68 S HN 0.318 nan 8.310 nan 0.000 0.504 69 I N 1.936 122.501 120.570 -0.008 0.000 3.251 69 I HA -0.009 4.161 4.170 0.000 0.000 0.277 69 I C 1.864 177.967 176.117 -0.024 0.000 1.268 69 I CA 0.513 61.815 61.300 0.003 0.000 1.449 69 I CB -0.402 37.606 38.000 0.015 0.000 1.083 69 I HN 0.215 nan 8.210 nan 0.000 0.464 70 S N 0.013 115.681 115.700 -0.053 0.000 2.603 70 S HA 0.094 4.564 4.470 0.000 0.000 0.220 70 S C 1.651 176.176 174.600 -0.124 0.000 0.967 70 S CA 0.212 58.372 58.200 -0.067 0.000 0.920 70 S CB 0.053 63.221 63.200 -0.053 0.000 0.773 70 S HN 0.450 nan 8.310 nan 0.000 0.529 71 K N 0.085 120.350 120.400 -0.226 0.000 2.354 71 K HA 0.336 4.656 4.320 0.000 0.000 0.210 71 K C -0.721 175.641 176.600 -0.397 0.000 1.184 71 K CA 0.191 56.227 56.287 -0.417 0.000 0.880 71 K CB 0.344 32.381 32.500 -0.770 0.000 1.328 71 K HN 0.371 nan 8.250 nan 0.000 0.466 72 F N 2.476 122.423 119.950 -0.006 0.000 2.309 72 F HA 0.259 4.786 4.527 0.000 0.000 0.366 72 F C -2.003 173.789 175.800 -0.013 0.000 1.104 72 F CA -2.202 55.793 58.000 -0.008 0.000 1.179 72 F CB 1.214 40.205 39.000 -0.016 0.000 1.437 72 F HN 0.044 nan 8.300 nan 0.000 0.528 73 P HA -0.053 nan 4.420 nan 0.000 0.219 73 P C 0.735 178.081 177.300 0.077 0.000 1.154 73 P CA 0.983 64.126 63.100 0.071 0.000 0.826 73 P CB 0.361 32.087 31.700 0.044 0.000 0.795 74 D N -1.060 119.394 120.400 0.090 0.000 2.363 74 D HA -0.011 4.629 4.640 0.000 0.000 0.220 74 D C 0.991 177.337 176.300 0.077 0.000 0.994 74 D CA 0.275 54.318 54.000 0.072 0.000 0.890 74 D CB -0.455 40.384 40.800 0.065 0.000 0.906 74 D HN 0.207 nan 8.370 nan 0.000 0.530 75 M N 1.695 121.349 119.600 0.090 0.000 2.390 75 M HA 0.122 4.602 4.480 0.000 0.000 0.353 75 M C 0.888 177.244 176.300 0.093 0.000 1.623 75 M CA 0.076 55.422 55.300 0.076 0.000 1.065 75 M CB 0.647 33.272 32.600 0.042 0.000 2.025 75 M HN -0.014 nan 8.290 nan 0.000 0.461 76 G N 3.512 112.399 108.800 0.145 0.000 3.152 76 G HA2 0.323 4.283 3.960 0.000 0.000 0.157 76 G HA3 0.323 4.283 3.960 0.000 0.000 0.157 76 G C -0.474 174.598 174.900 0.288 0.000 1.786 76 G CA 0.177 45.387 45.100 0.183 0.000 1.055 76 G HN 0.795 nan 8.290 nan 0.000 0.528 77 S N -1.654 114.270 115.700 0.373 0.000 2.632 77 S HA 0.728 5.198 4.470 0.000 0.000 0.289 77 S C -0.752 174.020 174.600 0.288 0.000 1.115 77 S CA -0.834 57.650 58.200 0.473 0.000 0.889 77 S CB 1.752 65.220 63.200 0.446 0.000 1.116 77 S HN 0.392 nan 8.310 nan 0.000 0.486 78 L N 1.308 122.490 121.223 -0.069 0.000 2.375 78 L HA 0.539 4.879 4.340 0.000 0.000 0.268 78 L C -0.719 175.754 176.870 -0.662 0.000 1.058 78 L CA -0.687 53.899 54.840 -0.423 0.000 0.803 78 L CB 1.239 42.825 42.059 -0.788 0.000 1.212 78 L HN 0.734 nan 8.230 nan 0.000 0.451 79 W N 3.211 123.979 121.300 -0.886 0.000 2.453 79 W HA 0.507 5.167 4.660 0.000 0.000 0.310 79 W C -1.698 174.533 176.519 -0.480 0.000 1.000 79 W CA -0.600 56.223 57.345 -0.870 0.000 1.367 79 W CB 1.487 30.331 29.460 -1.026 0.000 1.269 79 W HN 0.115 nan 8.180 nan 0.000 0.418 80 V N 4.778 123.995 119.914 -1.161 0.000 2.607 80 V HA 0.293 4.413 4.120 0.000 0.000 0.289 80 V C -0.271 175.227 176.094 -0.994 0.000 1.053 80 V CA -0.119 61.591 62.300 -0.983 0.000 0.996 80 V CB 1.630 32.764 31.823 -1.148 0.000 0.995 80 V HN 0.558 nan 8.190 nan 0.000 0.476 81 E N 2.859 122.602 120.200 -0.762 0.000 2.290 81 E HA 0.605 4.955 4.350 0.000 0.000 0.274 81 E C -1.916 174.208 176.600 -0.793 0.000 0.889 81 E CA -0.459 55.639 56.400 -0.503 0.000 0.760 81 E CB 1.518 31.145 29.700 -0.120 0.000 1.206 81 E HN 0.375 nan 8.360 nan 0.000 0.419 82 F N 2.458 122.248 119.950 -0.266 0.000 2.508 82 F HA 0.567 5.094 4.527 0.000 0.000 0.325 82 F C -0.315 175.352 175.800 -0.220 0.000 1.090 82 F CA -0.974 56.862 58.000 -0.272 0.000 0.945 82 F CB 1.836 40.772 39.000 -0.106 0.000 1.156 82 F HN 0.473 nan 8.300 nan 0.000 0.463 83 C N 3.597 122.839 119.300 -0.098 0.000 2.345 83 C HA 0.316 4.776 4.460 0.000 0.000 0.323 83 C C 1.457 176.483 174.990 0.060 0.000 1.276 83 C CA -0.607 58.403 59.018 -0.013 0.000 1.543 83 C CB 0.162 27.885 27.740 -0.028 0.000 2.211 83 C HN 0.921 nan 8.230 nan 0.000 0.493 84 D N 1.572 122.019 120.400 0.079 0.000 2.157 84 D HA -0.124 4.516 4.640 0.000 0.000 0.191 84 D C 0.617 176.963 176.300 0.077 0.000 1.004 84 D CA 1.499 55.543 54.000 0.073 0.000 0.854 84 D CB 0.048 40.890 40.800 0.071 0.000 0.936 84 D HN 0.750 nan 8.370 nan 0.000 0.446 85 E N 0.936 121.190 120.200 0.090 0.000 2.292 85 E HA 0.032 4.382 4.350 0.000 0.000 0.265 85 E C -1.700 174.962 176.600 0.104 0.000 1.093 85 E CA -1.120 55.336 56.400 0.092 0.000 0.922 85 E CB 0.953 30.714 29.700 0.101 0.000 1.001 85 E HN 0.179 nan 8.360 nan 0.000 0.444 86 P HA -0.098 nan 4.420 nan 0.000 0.217 86 P C 0.282 177.651 177.300 0.116 0.000 1.151 86 P CA 0.892 64.056 63.100 0.107 0.000 0.828 86 P CB 0.416 32.165 31.700 0.082 0.000 0.788 87 S N -0.594 115.154 115.700 0.079 0.000 2.451 87 S HA 0.414 4.884 4.470 0.000 0.000 0.301 87 S C -0.643 173.987 174.600 0.049 0.000 1.116 87 S CA -0.598 57.630 58.200 0.047 0.000 1.093 87 S CB 0.613 63.831 63.200 0.029 0.000 1.017 87 S HN -0.321 nan 8.310 nan 0.000 0.482 88 V N 4.193 124.119 119.914 0.020 0.000 2.357 88 V HA 0.602 4.722 4.120 0.000 0.000 0.284 88 V C 0.889 176.972 176.094 -0.019 0.000 1.018 88 V CA -0.489 61.838 62.300 0.045 0.000 0.841 88 V CB 1.287 33.194 31.823 0.141 0.000 0.991 88 V HN 0.932 nan 8.190 nan 0.000 0.437 89 G N 2.353 111.155 108.800 0.003 0.000 2.502 89 G HA2 0.405 4.365 3.960 0.000 0.000 0.305 89 G HA3 0.405 4.365 3.960 0.000 0.000 0.305 89 G C 1.015 175.902 174.900 -0.022 0.000 1.190 89 G CA -0.152 44.940 45.100 -0.013 0.000 0.933 89 G HN 0.503 nan 8.290 nan 0.000 0.503 90 V N 0.282 120.179 119.914 -0.027 0.000 2.380 90 V HA -0.193 3.927 4.120 0.000 0.000 0.251 90 V C 2.836 178.927 176.094 -0.005 0.000 1.063 90 V CA 2.643 64.927 62.300 -0.028 0.000 1.055 90 V CB -0.519 31.289 31.823 -0.025 0.000 0.657 90 V HN 0.828 nan 8.190 nan 0.000 0.455 91 K N -0.868 119.537 120.400 0.009 0.000 2.032 91 K HA -0.173 4.147 4.320 0.000 0.000 0.209 91 K C 2.013 178.643 176.600 0.050 0.000 1.048 91 K CA 2.174 58.477 56.287 0.027 0.000 0.927 91 K CB -0.318 32.200 32.500 0.029 0.000 0.712 91 K HN 0.628 nan 8.250 nan 0.000 0.441 92 T N 0.404 114.993 114.554 0.058 0.000 2.937 92 T HA -0.084 4.266 4.350 0.000 0.000 0.260 92 T C 1.637 176.413 174.700 0.127 0.000 1.051 92 T CA 0.862 63.026 62.100 0.108 0.000 1.141 92 T CB -0.067 68.874 68.868 0.123 0.000 0.879 92 T HN 0.115 nan 8.240 nan 0.000 0.459 93 M N 1.472 121.087 119.600 0.024 0.000 2.156 93 M HA 0.129 4.609 4.480 0.000 0.000 0.264 93 M C 2.012 178.347 176.300 0.058 0.000 1.067 93 M CA 1.550 56.819 55.300 -0.052 0.000 1.131 93 M CB -0.322 32.160 32.600 -0.196 0.000 1.368 93 M HN -0.064 nan 8.290 nan 0.000 0.416 94 K N -0.882 119.538 120.400 0.033 0.000 2.044 94 K HA -0.176 4.144 4.320 0.000 0.000 0.210 94 K C 1.818 178.460 176.600 0.069 0.000 1.049 94 K CA 2.123 58.429 56.287 0.032 0.000 0.927 94 K CB -0.541 31.970 32.500 0.019 0.000 0.713 94 K HN 0.431 nan 8.250 nan 0.000 0.443 95 T N 0.996 115.617 114.554 0.112 0.000 2.624 95 T HA -0.218 4.133 4.350 0.000 0.000 0.268 95 T C 1.463 176.301 174.700 0.231 0.000 1.041 95 T CA 1.789 63.980 62.100 0.152 0.000 1.159 95 T CB -0.398 68.574 68.868 0.174 0.000 0.863 95 T HN 0.236 nan 8.240 nan 0.000 0.434 96 F N 1.856 121.895 119.950 0.147 0.000 2.060 96 F HA -0.063 4.464 4.527 0.000 0.000 0.295 96 F C 2.317 178.197 175.800 0.134 0.000 1.120 96 F CA 0.711 58.847 58.000 0.225 0.000 1.205 96 F CB -0.856 38.320 39.000 0.293 0.000 0.986 96 F HN -0.093 nan 8.300 nan 0.000 0.470 97 V N 0.998 120.820 119.914 -0.154 0.000 2.453 97 V HA -0.337 3.783 4.120 0.000 0.000 0.252 97 V C 2.470 178.443 176.094 -0.201 0.000 1.068 97 V CA 2.233 64.376 62.300 -0.263 0.000 1.070 97 V CB -0.813 30.951 31.823 -0.099 0.000 0.664 97 V HN 0.435 nan 8.190 nan 0.000 0.461 98 I N -0.731 119.786 120.570 -0.088 0.000 2.353 98 I HA -0.205 3.965 4.170 0.000 0.000 0.248 98 I C 2.518 178.607 176.117 -0.046 0.000 1.119 98 I CA 1.525 62.794 61.300 -0.051 0.000 1.417 98 I CB -0.404 37.593 38.000 -0.004 0.000 1.078 98 I HN 0.424 nan 8.210 nan 0.000 0.421 99 H N 1.345 120.330 119.070 -0.143 0.000 2.321 99 H HA -0.136 4.420 4.556 0.000 0.000 0.300 99 H C 2.046 177.241 175.328 -0.223 0.000 1.087 99 H CA 1.938 57.886 56.048 -0.167 0.000 1.319 99 H CB -0.405 29.291 29.762 -0.110 0.000 1.379 99 H HN 0.244 nan 8.280 nan 0.000 0.501 100 I N 0.445 120.670 120.570 -0.575 0.000 2.127 100 I HA -0.328 3.842 4.170 0.000 0.000 0.241 100 I C 2.840 178.820 176.117 -0.229 0.000 1.075 100 I CA 1.812 62.872 61.300 -0.399 0.000 1.334 100 I CB -0.530 37.254 38.000 -0.361 0.000 1.040 100 I HN 0.400 nan 8.210 nan 0.000 0.405 101 Q N 0.872 120.552 119.800 -0.200 0.000 1.985 101 Q HA -0.293 4.047 4.340 0.000 0.000 0.207 101 Q C 2.195 178.111 176.000 -0.140 0.000 0.996 101 Q CA 2.168 57.888 55.803 -0.137 0.000 0.851 101 Q CB -0.097 28.576 28.738 -0.109 0.000 0.921 101 Q HN 0.473 nan 8.270 nan 0.000 0.418 102 E N -0.112 120.017 120.200 -0.118 0.000 2.048 102 E HA -0.213 4.137 4.350 0.000 0.000 0.202 102 E C 1.243 177.744 176.600 -0.165 0.000 1.021 102 E CA 1.388 57.727 56.400 -0.101 0.000 0.825 102 E CB 0.029 29.703 29.700 -0.043 0.000 0.756 102 E HN 0.213 nan 8.360 nan 0.000 0.454 103 K N 1.130 121.377 120.400 -0.256 0.000 2.551 103 K HA 0.036 4.356 4.320 0.000 0.000 0.204 103 K C 0.044 176.251 176.600 -0.655 0.000 1.033 103 K CA -0.124 55.893 56.287 -0.450 0.000 1.187 103 K CB -0.756 31.419 32.500 -0.542 0.000 0.900 103 K HN 0.196 nan 8.250 nan 0.000 0.499 104 N N 1.270 119.739 118.700 -0.385 0.000 2.678 104 N HA -0.212 4.528 4.740 0.000 0.000 0.268 104 N C -1.272 174.066 175.510 -0.287 0.000 1.010 104 N CA 0.308 53.198 53.050 -0.266 0.000 0.784 104 N CB -0.914 37.465 38.487 -0.180 0.000 0.905 104 N HN 0.178 nan 8.380 nan 0.000 0.552 105 F N 0.370 120.267 119.950 -0.090 0.000 2.379 105 F HA 0.136 4.663 4.527 0.000 0.000 0.332 105 F C 1.863 177.648 175.800 -0.026 0.000 1.096 105 F CA -0.565 57.411 58.000 -0.040 0.000 1.105 105 F CB 1.163 40.132 39.000 -0.052 0.000 1.189 105 F HN 0.177 nan 8.300 nan 0.000 0.515 106 Q N 0.751 120.689 119.800 0.231 0.000 2.049 106 Q HA -0.040 4.300 4.340 0.000 0.000 0.198 106 Q C -0.146 175.919 176.000 0.108 0.000 0.971 106 Q CA 1.191 57.075 55.803 0.135 0.000 0.833 106 Q CB 0.291 29.109 28.738 0.133 0.000 0.896 106 Q HN 0.682 nan 8.270 nan 0.000 0.434 107 T N -0.670 113.951 114.554 0.111 0.000 2.876 107 T HA 0.611 4.961 4.350 0.000 0.000 0.289 107 T C -0.767 173.933 174.700 -0.000 0.000 1.014 107 T CA -0.453 61.674 62.100 0.044 0.000 0.986 107 T CB 1.750 70.635 68.868 0.028 0.000 1.021 107 T HN 0.252 nan 8.240 nan 0.000 0.458 108 G N 2.304 111.127 108.800 0.038 0.000 2.728 108 G HA2 0.602 4.562 3.960 0.000 0.000 0.296 108 G HA3 0.602 4.562 3.960 0.000 0.000 0.296 108 G C -0.541 174.500 174.900 0.235 0.000 1.401 108 G CA -0.565 44.615 45.100 0.133 0.000 1.007 108 G HN 0.734 nan 8.290 nan 0.000 0.527 109 I N 2.117 122.735 120.570 0.080 0.000 2.396 109 I HA 0.236 4.406 4.170 0.000 0.000 0.289 109 I C -0.463 175.681 176.117 0.046 0.000 1.056 109 I CA -0.376 60.968 61.300 0.073 0.000 1.365 109 I CB 0.920 38.867 38.000 -0.088 0.000 1.407 109 I HN 0.402 nan 8.210 nan 0.000 0.509 110 F N 7.900 127.804 119.950 -0.077 0.000 2.388 110 F HA 0.536 5.063 4.527 0.000 0.000 0.358 110 F C -0.337 175.335 175.800 -0.213 0.000 1.122 110 F CA -0.591 57.196 58.000 -0.356 0.000 1.056 110 F CB 0.770 39.567 39.000 -0.339 0.000 1.155 110 F HN 0.061 nan 8.300 nan 0.000 0.461 111 V N 7.139 126.595 119.914 -0.763 0.000 2.617 111 V HA 0.437 4.557 4.120 0.000 0.000 0.298 111 V C -0.746 175.024 176.094 -0.540 0.000 1.048 111 V CA -0.657 61.309 62.300 -0.556 0.000 0.964 111 V CB 1.123 32.525 31.823 -0.703 0.000 1.004 111 V HN 0.705 nan 8.190 nan 0.000 0.466 112 Y N 0.897 121.054 120.300 -0.239 0.000 2.625 112 Y HA 0.601 5.152 4.550 0.000 0.000 0.338 112 Y C 0.384 176.279 175.900 -0.009 0.000 1.123 112 Y CA -1.142 56.876 58.100 -0.138 0.000 1.046 112 Y CB 1.186 39.668 38.460 0.037 0.000 1.299 112 Y HN 0.509 nan 8.280 nan 0.000 0.464 113 Q N 1.251 121.195 119.800 0.241 0.000 1.909 113 Q HA 0.020 4.360 4.340 0.000 0.000 0.209 113 Q C 1.048 177.169 176.000 0.201 0.000 0.974 113 Q CA 1.383 57.273 55.803 0.145 0.000 0.851 113 Q CB -0.212 28.596 28.738 0.117 0.000 0.904 113 Q HN 0.866 nan 8.270 nan 0.000 0.445 114 N N 1.188 120.027 118.700 0.231 0.000 2.124 114 N HA -0.102 4.638 4.740 0.000 0.000 0.189 114 N C 0.456 176.153 175.510 0.311 0.000 1.050 114 N CA 1.378 54.547 53.050 0.198 0.000 0.848 114 N CB -0.157 38.399 38.487 0.115 0.000 1.027 114 N HN 0.384 nan 8.380 nan 0.000 0.435 115 N N -0.918 117.918 118.700 0.226 0.000 3.378 115 N HA 0.281 5.021 4.740 0.000 0.000 0.294 115 N C -1.499 173.814 175.510 -0.328 0.000 1.544 115 N CA -0.704 52.357 53.050 0.018 0.000 0.872 115 N CB 1.343 39.857 38.487 0.045 0.000 1.670 115 N HN 0.177 nan 8.380 nan 0.000 0.551 116 I N 0.006 120.317 120.570 -0.431 0.000 2.740 116 I HA 0.340 4.510 4.170 0.000 0.000 0.303 116 I C -0.071 175.942 176.117 -0.173 0.000 1.044 116 I CA -0.967 60.133 61.300 -0.334 0.000 1.064 116 I CB 2.016 39.751 38.000 -0.441 0.000 1.249 116 I HN 0.350 nan 8.210 nan 0.000 0.433 117 T N 4.408 118.889 114.554 -0.122 0.000 2.817 117 T HA 0.074 4.424 4.350 0.000 0.000 0.295 117 T C -1.854 172.794 174.700 -0.086 0.000 0.958 117 T CA -0.672 61.380 62.100 -0.080 0.000 1.157 117 T CB 0.414 69.247 68.868 -0.058 0.000 0.898 117 T HN 0.436 nan 8.240 nan 0.000 0.536 118 P HA -0.082 nan 4.420 nan 0.000 0.224 118 P C 1.315 178.583 177.300 -0.053 0.000 1.142 118 P CA 0.779 63.844 63.100 -0.058 0.000 0.778 118 P CB 0.129 31.805 31.700 -0.040 0.000 0.764 119 S N -0.421 115.248 115.700 -0.051 0.000 2.348 119 S HA -0.046 4.424 4.470 0.000 0.000 0.219 119 S C 2.028 176.592 174.600 -0.059 0.000 1.033 119 S CA 1.148 59.321 58.200 -0.046 0.000 0.974 119 S CB -0.880 62.298 63.200 -0.036 0.000 0.868 119 S HN 0.165 nan 8.310 nan 0.000 0.459 120 A N 1.155 123.929 122.820 -0.076 0.000 2.121 120 A HA -0.003 4.317 4.320 0.000 0.000 0.218 120 A C 1.980 179.488 177.584 -0.126 0.000 1.154 120 A CA 1.011 52.984 52.037 -0.105 0.000 0.679 120 A CB -0.441 18.481 19.000 -0.130 0.000 0.795 120 A HN 0.319 nan 8.150 nan 0.000 0.458 121 M N 0.012 119.547 119.600 -0.109 0.000 2.132 121 M HA -0.032 4.448 4.480 0.000 0.000 0.263 121 M C 1.519 177.777 176.300 -0.070 0.000 1.065 121 M CA 1.397 56.640 55.300 -0.095 0.000 1.122 121 M CB -0.919 31.634 32.600 -0.079 0.000 1.365 121 M HN 0.309 nan 8.290 nan 0.000 0.411 122 K N -0.055 120.310 120.400 -0.058 0.000 2.589 122 K HA 0.028 4.348 4.320 0.000 0.000 0.192 122 K C 1.585 178.158 176.600 -0.046 0.000 1.029 122 K CA 0.273 56.532 56.287 -0.046 0.000 1.031 122 K CB -0.034 32.444 32.500 -0.037 0.000 0.821 122 K HN 0.333 nan 8.250 nan 0.000 0.502 123 L N 0.170 121.357 121.223 -0.059 0.000 2.554 123 L HA -0.019 4.321 4.340 0.000 0.000 0.225 123 L C 1.692 178.528 176.870 -0.056 0.000 1.104 123 L CA 0.082 54.888 54.840 -0.057 0.000 0.866 123 L CB 0.362 42.381 42.059 -0.067 0.000 1.047 123 L HN -0.077 nan 8.230 nan 0.000 0.468 124 V N 0.923 120.803 119.914 -0.057 0.000 2.229 124 V HA -0.066 4.054 4.120 0.000 0.000 0.243 124 V C -1.414 174.660 176.094 -0.033 0.000 1.042 124 V CA 1.176 63.450 62.300 -0.043 0.000 1.000 124 V CB -1.408 30.390 31.823 -0.042 0.000 0.637 124 V HN 0.344 nan 8.190 nan 0.000 0.446 125 P HA 0.140 nan 4.420 nan 0.000 0.252 125 P C 0.018 177.301 177.300 -0.028 0.000 1.727 125 P CA 0.710 63.794 63.100 -0.026 0.000 1.134 125 P CB 0.361 32.047 31.700 -0.024 0.000 1.876 126 S N 1.312 116.993 115.700 -0.032 0.000 2.661 126 S HA 0.134 4.604 4.470 0.000 0.000 0.275 126 S C 0.755 175.333 174.600 -0.037 0.000 1.075 126 S CA -0.317 57.862 58.200 -0.034 0.000 1.251 126 S CB -0.580 62.596 63.200 -0.039 0.000 1.167 126 S HN 0.332 nan 8.310 nan 0.000 0.648 127 I N 0.123 120.670 120.570 -0.040 0.000 3.176 127 I HA 0.502 4.672 4.170 0.000 0.000 0.339 127 I C -2.808 173.290 176.117 -0.032 0.000 1.505 127 I CA -2.121 59.153 61.300 -0.043 0.000 0.969 127 I CB 0.515 38.476 38.000 -0.064 0.000 1.636 127 I HN -0.146 nan 8.210 nan 0.000 0.523 128 P HA 0.135 nan 4.420 nan 0.000 0.268 128 P C -1.555 175.738 177.300 -0.012 0.000 1.208 128 P CA -0.436 62.655 63.100 -0.015 0.000 0.777 128 P CB 0.028 31.721 31.700 -0.013 0.000 0.875 129 P HA 0.041 nan 4.420 nan 0.000 0.236 129 P C 0.396 177.698 177.300 0.004 0.000 1.177 129 P CA 0.263 63.364 63.100 0.001 0.000 0.773 129 P CB -0.092 31.612 31.700 0.007 0.000 0.878 130 A N 1.567 124.390 122.820 0.004 0.000 2.592 130 A HA 0.179 4.499 4.320 0.000 0.000 0.250 130 A C 0.738 178.324 177.584 0.003 0.000 1.017 130 A CA 0.622 52.664 52.037 0.010 0.000 0.794 130 A CB -0.758 18.243 19.000 0.001 0.000 0.917 130 A HN 0.419 nan 8.150 nan 0.000 0.515 131 T N 1.109 115.671 114.554 0.013 0.000 2.829 131 T HA 0.661 5.011 4.350 0.000 0.000 0.282 131 T C -0.232 174.481 174.700 0.023 0.000 0.990 131 T CA -0.532 61.574 62.100 0.010 0.000 1.028 131 T CB 0.886 69.760 68.868 0.010 0.000 0.951 131 T HN 0.374 nan 8.240 nan 0.000 0.460 132 I N 2.431 123.017 120.570 0.027 0.000 2.321 132 I HA 0.358 4.528 4.170 0.000 0.000 0.291 132 I C 0.389 176.542 176.117 0.061 0.000 0.998 132 I CA -0.559 60.790 61.300 0.081 0.000 1.227 132 I CB 1.339 39.398 38.000 0.099 0.000 1.368 132 I HN 0.685 nan 8.210 nan 0.000 0.466 133 E N 3.915 124.162 120.200 0.078 0.000 2.202 133 E HA 0.550 4.900 4.350 0.000 0.000 0.272 133 E C -0.841 175.766 176.600 0.011 0.000 0.951 133 E CA -0.780 55.609 56.400 -0.017 0.000 0.813 133 E CB 2.011 31.702 29.700 -0.014 0.000 1.151 133 E HN 0.570 nan 8.360 nan 0.000 0.398 134 T N -0.406 114.052 114.554 -0.160 0.000 2.847 134 T HA 0.557 4.907 4.350 0.000 0.000 0.291 134 T C -0.829 173.733 174.700 -0.229 0.000 0.998 134 T CA -0.709 61.403 62.100 0.020 0.000 0.967 134 T CB 0.117 69.081 68.868 0.160 0.000 0.954 134 T HN 0.187 nan 8.240 nan 0.000 0.441 135 F N 2.595 122.527 119.950 -0.031 0.000 2.449 135 F HA 0.426 4.953 4.527 0.000 0.000 0.342 135 F C 0.693 176.181 175.800 -0.519 0.000 1.127 135 F CA -1.108 56.776 58.000 -0.193 0.000 0.975 135 F CB 1.616 40.499 39.000 -0.195 0.000 1.146 135 F HN 0.537 nan 8.300 nan 0.000 0.444 136 N N 3.439 121.825 118.700 -0.523 0.000 2.431 136 N HA -0.027 4.713 4.740 0.000 0.000 0.265 136 N C 1.109 176.404 175.510 -0.358 0.000 1.184 136 N CA 0.554 53.072 53.050 -0.887 0.000 0.943 136 N CB 0.538 38.735 38.487 -0.483 0.000 1.080 136 N HN 0.788 nan 8.380 nan 0.000 0.477 137 E N 3.007 123.021 120.200 -0.310 0.000 2.330 137 E HA -0.364 3.986 4.350 0.000 0.000 0.239 137 E C 1.506 178.055 176.600 -0.085 0.000 1.097 137 E CA 2.965 59.296 56.400 -0.116 0.000 1.031 137 E CB -0.189 29.478 29.700 -0.056 0.000 0.885 137 E HN 0.795 nan 8.360 nan 0.000 0.479 138 A N 0.451 123.220 122.820 -0.085 0.000 1.948 138 A HA -0.187 4.133 4.320 0.000 0.000 0.220 138 A C 2.308 179.862 177.584 -0.049 0.000 1.177 138 A CA 2.091 54.095 52.037 -0.055 0.000 0.636 138 A CB -0.732 18.246 19.000 -0.037 0.000 0.815 138 A HN 0.391 nan 8.150 nan 0.000 0.449 139 A N -1.044 121.751 122.820 -0.041 0.000 2.121 139 A HA 0.184 4.504 4.320 0.000 0.000 0.218 139 A C 1.901 179.477 177.584 -0.014 0.000 1.154 139 A CA 1.270 53.308 52.037 0.000 0.000 0.679 139 A CB -0.353 18.689 19.000 0.069 0.000 0.795 139 A HN 0.487 nan 8.150 nan 0.000 0.458 140 L N -1.205 119.983 121.223 -0.058 0.000 2.638 140 L HA 0.048 4.388 4.340 0.000 0.000 0.232 140 L C 1.886 178.677 176.870 -0.132 0.000 1.099 140 L CA -0.023 54.746 54.840 -0.117 0.000 0.883 140 L CB 0.083 42.042 42.059 -0.167 0.000 1.136 140 L HN 0.118 nan 8.230 nan 0.000 0.492 141 V N -0.106 119.742 119.914 -0.110 0.000 2.527 141 V HA -0.189 3.931 4.120 0.000 0.000 0.255 141 V C 0.935 176.936 176.094 -0.155 0.000 1.081 141 V CA 1.033 63.254 62.300 -0.131 0.000 1.092 141 V CB -0.645 31.121 31.823 -0.096 0.000 0.673 141 V HN 0.160 nan 8.190 nan 0.000 0.470 142 V N 0.162 119.994 119.914 -0.136 0.000 2.656 142 V HA 0.364 4.484 4.120 0.000 0.000 0.307 142 V C -0.199 175.786 176.094 -0.181 0.000 1.051 142 V CA -0.886 61.328 62.300 -0.145 0.000 0.893 142 V CB 1.935 33.702 31.823 -0.094 0.000 0.999 142 V HN 0.323 nan 8.190 nan 0.000 0.426 143 N N 4.035 122.579 118.700 -0.261 0.000 2.421 143 N HA 0.125 4.865 4.740 0.000 0.000 0.260 143 N C 1.287 176.576 175.510 -0.369 0.000 1.173 143 N CA -0.142 52.668 53.050 -0.400 0.000 0.960 143 N CB 0.573 38.601 38.487 -0.765 0.000 1.273 143 N HN 0.774 nan 8.380 nan 0.000 0.497 144 I N 1.156 121.536 120.570 -0.316 0.000 2.248 144 I HA -0.263 3.907 4.170 0.000 0.000 0.248 144 I C 1.678 177.655 176.117 -0.233 0.000 1.107 144 I CA 1.696 62.856 61.300 -0.234 0.000 1.373 144 I CB -0.956 36.905 38.000 -0.232 0.000 1.055 144 I HN 0.368 nan 8.210 nan 0.000 0.418 145 T N -1.961 112.320 114.554 -0.456 0.000 2.977 145 T HA -0.157 4.193 4.350 0.000 0.000 0.271 145 T C 1.503 176.213 174.700 0.016 0.000 1.105 145 T CA 1.358 63.280 62.100 -0.298 0.000 1.116 145 T CB -0.778 67.792 68.868 -0.498 0.000 0.878 145 T HN 0.493 nan 8.240 nan 0.000 0.509 146 H N -0.085 118.905 119.070 -0.133 0.000 2.547 146 H HA 0.282 4.838 4.556 0.000 0.000 0.266 146 H C 0.674 175.975 175.328 -0.046 0.000 0.988 146 H CA -0.554 55.448 56.048 -0.076 0.000 1.147 146 H CB -0.764 28.950 29.762 -0.080 0.000 1.365 146 H HN 0.667 nan 8.280 nan 0.000 0.589 147 H N 0.469 119.544 119.070 0.008 0.000 2.707 147 H HA 0.011 4.567 4.556 0.000 0.000 0.359 147 H C 1.566 176.888 175.328 -0.011 0.000 1.113 147 H CA 0.158 56.197 56.048 -0.016 0.000 1.422 147 H CB 0.951 30.685 29.762 -0.046 0.000 1.443 147 H HN 0.162 nan 8.280 nan 0.000 0.591 148 E N 1.933 121.859 120.200 -0.457 0.000 2.048 148 E HA -0.206 4.144 4.350 0.000 0.000 0.202 148 E C 1.481 178.114 176.600 0.055 0.000 1.021 148 E CA 1.474 57.751 56.400 -0.206 0.000 0.825 148 E CB 0.047 29.545 29.700 -0.336 0.000 0.756 148 E HN 0.503 nan 8.360 nan 0.000 0.454 149 L N 0.361 121.771 121.223 0.312 0.000 2.551 149 L HA 0.002 4.342 4.340 0.000 0.000 0.228 149 L C 0.171 177.141 176.870 0.167 0.000 1.153 149 L CA 0.683 55.658 54.840 0.225 0.000 0.851 149 L CB 0.007 42.198 42.059 0.220 0.000 0.959 149 L HN -0.067 nan 8.230 nan 0.000 0.451 150 V N 2.497 122.523 119.914 0.186 0.000 2.368 150 V HA 0.288 4.408 4.120 0.000 0.000 0.266 150 V C -1.783 174.386 176.094 0.125 0.000 1.045 150 V CA -1.334 61.038 62.300 0.121 0.000 0.899 150 V CB 0.761 32.610 31.823 0.043 0.000 1.006 150 V HN 0.125 nan 8.190 nan 0.000 0.470 151 P HA 0.338 nan 4.420 nan 0.000 0.281 151 P C -0.668 176.750 177.300 0.196 0.000 1.281 151 P CA -1.002 62.170 63.100 0.120 0.000 0.811 151 P CB 1.059 32.788 31.700 0.049 0.000 1.154 152 K N 0.758 121.220 120.400 0.103 0.000 2.382 152 K HA 0.110 4.430 4.320 0.000 0.000 0.286 152 K C -0.312 176.357 176.600 0.116 0.000 1.062 152 K CA 0.179 56.538 56.287 0.119 0.000 1.000 152 K CB -0.472 32.061 32.500 0.056 0.000 0.954 152 K HN 0.465 nan 8.250 nan 0.000 0.470 153 H N 2.556 121.643 119.070 0.027 0.000 2.488 153 H HA 0.348 4.904 4.556 0.000 0.000 0.322 153 H C -0.301 175.067 175.328 0.067 0.000 1.078 153 H CA -0.394 55.675 56.048 0.036 0.000 1.260 153 H CB 0.758 30.549 29.762 0.048 0.000 1.425 153 H HN 0.356 nan 8.280 nan 0.000 0.471 154 I N 3.049 123.713 120.570 0.157 0.000 2.439 154 I HA 0.223 4.394 4.170 0.000 0.000 0.283 154 I C 0.045 176.268 176.117 0.177 0.000 1.023 154 I CA -0.666 60.729 61.300 0.157 0.000 1.100 154 I CB 1.408 39.478 38.000 0.116 0.000 1.238 154 I HN 0.404 nan 8.210 nan 0.000 0.445 155 R N 6.560 127.173 120.500 0.189 0.000 2.449 155 R HA 0.319 4.659 4.340 0.000 0.000 0.296 155 R C -0.906 175.583 176.300 0.315 0.000 1.047 155 R CA -0.112 56.084 56.100 0.159 0.000 1.018 155 R CB 0.511 30.797 30.300 -0.024 0.000 0.962 155 R HN 0.556 nan 8.270 nan 0.000 0.428 156 L N 3.830 125.207 121.223 0.256 0.000 2.312 156 L HA 0.195 4.535 4.340 0.000 0.000 0.281 156 L C 0.724 177.821 176.870 0.379 0.000 1.070 156 L CA -0.485 54.524 54.840 0.283 0.000 0.805 156 L CB 1.591 43.761 42.059 0.186 0.000 1.174 156 L HN 0.776 nan 8.230 nan 0.000 0.434 157 S N 0.624 116.566 115.700 0.402 0.000 2.573 157 S HA -0.017 4.453 4.470 0.000 0.000 0.277 157 S C 1.253 175.965 174.600 0.187 0.000 1.346 157 S CA -0.159 58.258 58.200 0.362 0.000 1.034 157 S CB 1.208 64.433 63.200 0.041 0.000 0.879 157 S HN 0.757 nan 8.310 nan 0.000 0.528 158 S N 0.435 116.232 115.700 0.162 0.000 2.493 158 S HA -0.165 4.305 4.470 0.000 0.000 0.243 158 S C 1.151 175.784 174.600 0.056 0.000 0.991 158 S CA 1.244 59.499 58.200 0.091 0.000 0.957 158 S CB -0.532 62.715 63.200 0.077 0.000 0.756 158 S HN 0.860 nan 8.310 nan 0.000 0.521 159 D N 1.479 121.908 120.400 0.049 0.000 2.201 159 D HA 0.002 4.642 4.640 0.000 0.000 0.209 159 D C 1.946 178.253 176.300 0.012 0.000 0.961 159 D CA 1.015 55.026 54.000 0.019 0.000 0.861 159 D CB -0.249 40.552 40.800 0.003 0.000 0.997 159 D HN 0.573 nan 8.370 nan 0.000 0.486 160 E N 0.264 120.475 120.200 0.019 0.000 2.106 160 E HA -0.166 4.184 4.350 0.000 0.000 0.192 160 E C 1.952 178.557 176.600 0.009 0.000 0.984 160 E CA 0.673 57.084 56.400 0.018 0.000 0.806 160 E CB 0.055 29.780 29.700 0.041 0.000 0.750 160 E HN 0.208 nan 8.360 nan 0.000 0.458 161 K N 1.275 121.691 120.400 0.027 0.000 2.026 161 K HA -0.169 4.152 4.320 0.000 0.000 0.208 161 K C 2.157 178.750 176.600 -0.011 0.000 1.048 161 K CA 1.220 57.511 56.287 0.007 0.000 0.929 161 K CB 0.059 32.580 32.500 0.034 0.000 0.713 161 K HN -0.051 nan 8.250 nan 0.000 0.439 162 R N 0.455 120.956 120.500 0.001 0.000 2.103 162 R HA -0.198 4.142 4.340 0.000 0.000 0.242 162 R C 2.362 178.654 176.300 -0.014 0.000 1.142 162 R CA 1.931 58.028 56.100 -0.004 0.000 0.960 162 R CB -0.287 30.014 30.300 0.002 0.000 0.858 162 R HN 0.304 nan 8.270 nan 0.000 0.439 163 E N 0.858 121.047 120.200 -0.018 0.000 2.058 163 E HA -0.209 4.141 4.350 0.000 0.000 0.194 163 E C 1.737 178.316 176.600 -0.036 0.000 0.997 163 E CA 1.059 57.443 56.400 -0.026 0.000 0.801 163 E CB -0.174 29.513 29.700 -0.022 0.000 0.746 163 E HN 0.144 nan 8.360 nan 0.000 0.450 164 L N 0.230 121.417 121.223 -0.060 0.000 1.932 164 L HA -0.168 4.172 4.340 0.000 0.000 0.217 164 L C 2.130 178.990 176.870 -0.017 0.000 1.077 164 L CA 1.923 56.703 54.840 -0.101 0.000 0.765 164 L CB -0.842 41.045 42.059 -0.286 0.000 0.888 164 L HN 0.277 nan 8.230 nan 0.000 0.433 165 L N -0.321 120.879 121.223 -0.039 0.000 2.357 165 L HA -0.256 4.084 4.340 0.000 0.000 0.220 165 L C 2.525 179.406 176.870 0.019 0.000 1.123 165 L CA 1.721 56.560 54.840 -0.003 0.000 0.782 165 L CB -0.756 41.297 42.059 -0.011 0.000 0.910 165 L HN 0.415 nan 8.230 nan 0.000 0.442 166 K N -0.566 119.836 120.400 0.003 0.000 2.056 166 K HA -0.047 4.273 4.320 0.000 0.000 0.205 166 K C 2.281 178.867 176.600 -0.024 0.000 1.035 166 K CA 0.063 56.346 56.287 -0.008 0.000 0.955 166 K CB 0.088 32.577 32.500 -0.019 0.000 0.769 166 K HN -0.041 nan 8.250 nan 0.000 0.447 167 R N 0.020 120.484 120.500 -0.059 0.000 2.174 167 R HA -0.194 4.146 4.340 0.000 0.000 0.253 167 R C 1.862 178.007 176.300 -0.258 0.000 1.165 167 R CA 1.625 57.625 56.100 -0.167 0.000 0.984 167 R CB -0.803 29.364 30.300 -0.222 0.000 0.873 167 R HN 0.464 nan 8.270 nan 0.000 0.456 168 Y N -0.290 119.980 120.300 -0.050 0.000 2.442 168 Y HA 0.166 4.716 4.550 0.000 0.000 0.250 168 Y C 0.174 176.060 175.900 -0.024 0.000 1.113 168 Y CA -0.339 57.740 58.100 -0.035 0.000 1.273 168 Y CB 0.450 38.879 38.460 -0.052 0.000 1.138 168 Y HN -0.030 nan 8.280 nan 0.000 0.522 169 R N 0.572 121.130 120.500 0.097 0.000 3.152 169 R HA -0.174 4.166 4.340 0.000 0.000 0.252 169 R C -1.633 174.704 176.300 0.061 0.000 0.930 169 R CA 0.322 56.456 56.100 0.056 0.000 0.642 169 R CB -2.895 27.426 30.300 0.035 0.000 1.205 169 R HN 0.217 nan 8.270 nan 0.000 0.452 170 L N 0.718 121.973 121.223 0.053 0.000 2.362 170 L HA 0.479 4.819 4.340 0.000 0.000 0.275 170 L C 0.332 177.212 176.870 0.017 0.000 0.998 170 L CA -1.239 53.620 54.840 0.032 0.000 0.820 170 L CB 1.980 44.050 42.059 0.018 0.000 1.270 170 L HN 0.098 nan 8.230 nan 0.000 0.415 171 K N 1.612 122.021 120.400 0.014 0.000 2.355 171 K HA 0.086 4.406 4.320 0.000 0.000 0.270 171 K C 0.703 177.307 176.600 0.007 0.000 1.003 171 K CA -0.370 55.923 56.287 0.010 0.000 0.957 171 K CB 1.028 33.534 32.500 0.010 0.000 0.939 171 K HN 0.538 nan 8.250 nan 0.000 0.482 172 E N 0.916 121.119 120.200 0.006 0.000 2.147 172 E HA -0.265 4.085 4.350 0.000 0.000 0.199 172 E C 1.755 178.360 176.600 0.007 0.000 1.005 172 E CA 2.001 58.404 56.400 0.005 0.000 0.810 172 E CB -0.077 29.628 29.700 0.008 0.000 0.736 172 E HN 0.706 nan 8.360 nan 0.000 0.460 173 S N 0.258 115.963 115.700 0.008 0.000 2.474 173 S HA -0.147 4.323 4.470 0.000 0.000 0.235 173 S C 1.704 176.309 174.600 0.009 0.000 0.997 173 S CA 0.745 58.950 58.200 0.009 0.000 0.949 173 S CB -0.015 63.190 63.200 0.009 0.000 0.766 173 S HN 0.253 nan 8.310 nan 0.000 0.517 174 Q N 0.187 119.992 119.800 0.007 0.000 2.424 174 Q HA 0.352 4.692 4.340 0.000 0.000 0.204 174 Q C -0.052 175.949 176.000 0.002 0.000 0.933 174 Q CA -0.070 55.737 55.803 0.007 0.000 0.929 174 Q CB -0.029 28.714 28.738 0.009 0.000 1.037 174 Q HN 0.532 nan 8.270 nan 0.000 0.511 175 L N 2.414 123.637 121.223 0.000 0.000 2.456 175 L HA 0.131 4.471 4.340 0.000 0.000 0.272 175 L C -2.011 174.868 176.870 0.015 0.000 1.189 175 L CA -1.891 52.951 54.840 0.003 0.000 0.846 175 L CB -0.005 42.059 42.059 0.009 0.000 1.111 175 L HN -0.105 nan 8.230 nan 0.000 0.475 176 P HA 0.039 nan 4.420 nan 0.000 0.267 176 P C -0.976 176.340 177.300 0.027 0.000 1.195 176 P CA 0.278 63.392 63.100 0.023 0.000 0.773 176 P CB 0.461 32.175 31.700 0.024 0.000 0.837 177 R N 1.273 121.789 120.500 0.026 0.000 2.803 177 R HA 0.766 5.106 4.340 0.000 0.000 0.276 177 R C -0.551 175.770 176.300 0.036 0.000 0.978 177 R CA -0.985 55.133 56.100 0.030 0.000 0.939 177 R CB 1.911 32.225 30.300 0.023 0.000 1.179 177 R HN 0.437 nan 8.270 nan 0.000 0.472 178 I N 1.052 121.647 120.570 0.043 0.000 2.545 178 I HA 0.209 4.379 4.170 0.000 0.000 0.292 178 I C -0.703 175.438 176.117 0.040 0.000 1.040 178 I CA -0.834 60.498 61.300 0.053 0.000 1.068 178 I CB 1.964 40.014 38.000 0.084 0.000 1.251 178 I HN 0.426 nan 8.210 nan 0.000 0.424 179 Q N 5.906 125.726 119.800 0.033 0.000 2.352 179 Q HA 0.125 4.465 4.340 0.000 0.000 0.260 179 Q C 0.771 176.783 176.000 0.019 0.000 0.976 179 Q CA 0.006 55.821 55.803 0.021 0.000 0.881 179 Q CB 1.187 29.933 28.738 0.013 0.000 1.235 179 Q HN 0.675 nan 8.270 nan 0.000 0.419 180 R N 2.244 122.750 120.500 0.011 0.000 2.119 180 R HA -0.209 4.131 4.340 0.000 0.000 0.246 180 R C 1.322 177.621 176.300 -0.001 0.000 1.146 180 R CA 2.038 58.141 56.100 0.005 0.000 0.962 180 R CB -0.103 30.195 30.300 -0.003 0.000 0.863 180 R HN 0.678 nan 8.270 nan 0.000 0.442 181 A N 0.495 123.311 122.820 -0.006 0.000 2.278 181 A HA 0.017 4.337 4.320 0.000 0.000 0.212 181 A C -0.007 177.574 177.584 -0.006 0.000 1.213 181 A CA -0.124 51.903 52.037 -0.016 0.000 0.840 181 A CB -0.188 18.799 19.000 -0.022 0.000 0.866 181 A HN 0.418 nan 8.150 nan 0.000 0.489 182 D N 0.649 121.052 120.400 0.006 0.000 2.450 182 D HA 0.062 4.702 4.640 0.000 0.000 0.247 182 D C -1.670 174.635 176.300 0.008 0.000 1.162 182 D CA -1.319 52.686 54.000 0.008 0.000 0.879 182 D CB 1.145 41.959 40.800 0.023 0.000 1.163 182 D HN 0.006 nan 8.370 nan 0.000 0.472 183 P HA -0.167 nan 4.420 nan 0.000 0.218 183 P C 1.328 178.631 177.300 0.003 0.000 1.146 183 P CA 0.708 63.814 63.100 0.009 0.000 0.820 183 P CB 0.335 32.016 31.700 -0.032 0.000 0.778 184 V N -0.785 119.086 119.914 -0.072 0.000 2.535 184 V HA -0.071 4.049 4.120 0.000 0.000 0.246 184 V C 2.430 178.520 176.094 -0.007 0.000 1.045 184 V CA 1.651 63.853 62.300 -0.163 0.000 1.058 184 V CB -1.691 29.808 31.823 -0.540 0.000 0.689 184 V HN 0.077 nan 8.190 nan 0.000 0.461 185 A N 0.703 123.538 122.820 0.025 0.000 1.865 185 A HA -0.160 4.160 4.320 0.000 0.000 0.217 185 A C 2.233 179.871 177.584 0.090 0.000 1.191 185 A CA 1.937 54.014 52.037 0.067 0.000 0.623 185 A CB -0.651 18.383 19.000 0.055 0.000 0.826 185 A HN 0.479 nan 8.150 nan 0.000 0.444 186 L N -2.172 119.108 121.223 0.094 0.000 2.012 186 L HA -0.245 4.095 4.340 0.000 0.000 0.210 186 L C 2.643 179.699 176.870 0.310 0.000 1.073 186 L CA 2.146 57.058 54.840 0.120 0.000 0.748 186 L CB -0.840 41.250 42.059 0.052 0.000 0.891 186 L HN 0.611 nan 8.230 nan 0.000 0.431 187 Y N 0.527 120.936 120.300 0.181 0.000 2.207 187 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 187 Y C 2.271 178.197 175.900 0.044 0.000 1.156 187 Y CA 1.441 59.605 58.100 0.106 0.000 1.182 187 Y CB -0.004 38.440 38.460 -0.028 0.000 0.979 187 Y HN 0.042 nan 8.280 nan 0.000 0.521 188 L N -0.289 121.044 121.223 0.183 0.000 2.492 188 L HA 0.133 4.473 4.340 0.000 0.000 0.223 188 L C 1.275 178.156 176.870 0.018 0.000 1.132 188 L CA 0.642 55.527 54.840 0.076 0.000 0.850 188 L CB -0.781 41.352 42.059 0.122 0.000 0.966 188 L HN 0.483 nan 8.230 nan 0.000 0.454 189 G N 1.715 110.547 108.800 0.052 0.000 2.351 189 G HA2 -0.275 3.685 3.960 0.000 0.000 0.297 189 G HA3 -0.275 3.685 3.960 0.000 0.000 0.297 189 G C -0.079 174.827 174.900 0.009 0.000 1.054 189 G CA -0.193 44.928 45.100 0.035 0.000 1.123 189 G HN 0.203 nan 8.290 nan 0.000 0.512 190 L N 0.240 121.477 121.223 0.023 0.000 2.361 190 L HA 0.283 4.623 4.340 0.000 0.000 0.278 190 L C 0.964 177.837 176.870 0.004 0.000 1.113 190 L CA 0.001 54.849 54.840 0.014 0.000 0.849 190 L CB 0.710 42.793 42.059 0.039 0.000 1.155 190 L HN 0.236 nan 8.230 nan 0.000 0.452 191 K N 4.791 125.187 120.400 -0.006 0.000 2.211 191 K HA 0.233 4.553 4.320 0.000 0.000 0.275 191 K C -0.014 176.588 176.600 0.004 0.000 1.024 191 K CA -0.723 55.562 56.287 -0.004 0.000 0.887 191 K CB 1.227 33.721 32.500 -0.010 0.000 1.084 191 K HN 0.471 nan 8.250 nan 0.000 0.463 192 R N 1.648 122.151 120.500 0.006 0.000 2.478 192 R HA -0.217 4.123 4.340 0.000 0.000 0.281 192 R C 0.551 176.859 176.300 0.012 0.000 0.939 192 R CA 1.901 58.007 56.100 0.010 0.000 1.120 192 R CB -0.271 30.033 30.300 0.007 0.000 0.885 192 R HN 0.970 nan 8.270 nan 0.000 0.415 193 G N 2.870 111.681 108.800 0.017 0.000 2.284 193 G HA2 -0.279 3.681 3.960 0.000 0.000 0.230 193 G HA3 -0.279 3.681 3.960 0.000 0.000 0.230 193 G C -0.184 174.732 174.900 0.026 0.000 1.021 193 G CA 0.269 45.380 45.100 0.019 0.000 0.619 193 G HN 0.686 nan 8.290 nan 0.000 0.510 194 E N 0.782 120.997 120.200 0.025 0.000 2.324 194 E HA 0.417 4.767 4.350 0.000 0.000 0.271 194 E C 0.113 176.743 176.600 0.050 0.000 1.028 194 E CA -0.209 56.210 56.400 0.032 0.000 0.890 194 E CB 1.779 31.485 29.700 0.010 0.000 1.004 194 E HN 0.161 nan 8.360 nan 0.000 0.431 195 V N 4.010 123.964 119.914 0.067 0.000 2.567 195 V HA 0.179 4.299 4.120 0.000 0.000 0.289 195 V C -0.007 176.158 176.094 0.118 0.000 1.049 195 V CA -0.605 61.748 62.300 0.089 0.000 0.969 195 V CB 1.627 33.501 31.823 0.084 0.000 0.995 195 V HN 0.403 nan 8.190 nan 0.000 0.471 196 V N 2.470 122.456 119.914 0.121 0.000 2.459 196 V HA 0.520 4.640 4.120 0.000 0.000 0.295 196 V C -0.107 176.037 176.094 0.084 0.000 1.029 196 V CA -1.205 61.164 62.300 0.115 0.000 0.874 196 V CB 1.269 33.161 31.823 0.115 0.000 0.985 196 V HN 0.823 nan 8.190 nan 0.000 0.438 197 K N 3.818 124.270 120.400 0.088 0.000 2.339 197 K HA 0.518 4.838 4.320 0.000 0.000 0.286 197 K C -1.070 175.397 176.600 -0.223 0.000 1.050 197 K CA -0.402 55.822 56.287 -0.105 0.000 0.956 197 K CB 0.606 33.111 32.500 0.007 0.000 0.990 197 K HN 0.741 nan 8.250 nan 0.000 0.475 198 I N 6.498 126.827 120.570 -0.401 0.000 2.359 198 I HA 0.224 4.394 4.170 0.000 0.000 0.284 198 I C -0.395 175.529 176.117 -0.322 0.000 1.018 198 I CA -0.450 60.616 61.300 -0.390 0.000 1.173 198 I CB 1.223 38.939 38.000 -0.475 0.000 1.326 198 I HN 0.474 nan 8.210 nan 0.000 0.462 199 I N 7.471 127.922 120.570 -0.199 0.000 2.291 199 I HA 0.294 4.464 4.170 0.000 0.000 0.292 199 I C 0.310 176.380 176.117 -0.078 0.000 1.064 199 I CA -0.204 61.012 61.300 -0.141 0.000 1.269 199 I CB 0.105 38.059 38.000 -0.077 0.000 1.418 199 I HN 0.568 nan 8.210 nan 0.000 0.485 200 R N 5.234 125.703 120.500 -0.052 0.000 2.637 200 R HA 0.571 4.911 4.340 0.000 0.000 0.291 200 R C -0.868 175.455 176.300 0.039 0.000 0.963 200 R CA -1.158 54.946 56.100 0.007 0.000 0.901 200 R CB 1.342 31.657 30.300 0.024 0.000 1.160 200 R HN 0.128 nan 8.270 nan 0.000 0.457 201 K N 1.767 122.184 120.400 0.028 0.000 2.447 201 K HA 0.050 4.370 4.320 0.000 0.000 0.281 201 K C -0.155 176.465 176.600 0.032 0.000 1.031 201 K CA 0.245 56.548 56.287 0.027 0.000 1.019 201 K CB 1.258 33.767 32.500 0.014 0.000 0.918 201 K HN 0.730 nan 8.250 nan 0.000 0.476 202 S N 1.393 117.114 115.700 0.035 0.000 2.607 202 S HA 0.247 4.717 4.470 0.000 0.000 0.303 202 S C 0.438 175.038 174.600 0.000 0.000 1.086 202 S CA -0.718 57.492 58.200 0.017 0.000 0.995 202 S CB 1.116 64.334 63.200 0.030 0.000 1.084 202 S HN 0.572 nan 8.310 nan 0.000 0.507 203 E N 1.279 121.469 120.200 -0.017 0.000 2.465 203 E HA 0.273 4.623 4.350 0.000 0.000 0.195 203 E C 0.607 177.195 176.600 -0.019 0.000 1.028 203 E CA -0.148 56.242 56.400 -0.016 0.000 0.899 203 E CB 0.359 30.047 29.700 -0.019 0.000 1.032 203 E HN 0.493 nan 8.360 nan 0.000 0.468 204 T N -0.459 114.080 114.554 -0.024 0.000 3.272 204 T HA 0.090 4.440 4.350 0.000 0.000 0.247 204 T C 0.608 175.302 174.700 -0.010 0.000 0.990 204 T CA 0.555 62.638 62.100 -0.029 0.000 1.213 204 T CB 0.351 69.181 68.868 -0.062 0.000 1.124 204 T HN 0.300 nan 8.240 nan 0.000 0.401 205 S N 0.164 115.865 115.700 0.002 0.000 2.681 205 S HA 0.662 5.132 4.470 0.000 0.000 0.299 205 S C 1.461 176.080 174.600 0.031 0.000 1.113 205 S CA -0.229 57.988 58.200 0.027 0.000 1.013 205 S CB 1.335 64.571 63.200 0.060 0.000 1.076 205 S HN 0.344 nan 8.310 nan 0.000 0.534 206 G N 0.816 109.635 108.800 0.032 0.000 2.453 206 G HA2 0.005 3.965 3.960 0.000 0.000 0.215 206 G HA3 0.005 3.965 3.960 0.000 0.000 0.215 206 G C 0.430 175.353 174.900 0.039 0.000 1.201 206 G CA 0.259 45.375 45.100 0.027 0.000 0.784 206 G HN 0.775 nan 8.290 nan 0.000 0.545 207 R N -1.280 119.251 120.500 0.052 0.000 2.711 207 R HA 0.598 4.938 4.340 0.000 0.000 0.284 207 R C -1.717 174.654 176.300 0.119 0.000 0.968 207 R CA -0.821 55.315 56.100 0.060 0.000 0.924 207 R CB 1.995 32.311 30.300 0.027 0.000 1.162 207 R HN 0.263 nan 8.270 nan 0.000 0.465 208 Y N 0.192 120.469 120.300 -0.038 0.000 2.512 208 Y HA 0.621 5.171 4.550 0.000 0.000 0.348 208 Y C -1.665 174.179 175.900 -0.093 0.000 0.990 208 Y CA -0.954 57.117 58.100 -0.047 0.000 1.033 208 Y CB 2.312 40.746 38.460 -0.045 0.000 1.259 208 Y HN 0.809 nan 8.280 nan 0.000 0.461 209 A N 3.957 126.352 122.820 -0.707 0.000 2.340 209 A HA 0.640 4.960 4.320 0.000 0.000 0.297 209 A C -1.079 175.822 177.584 -1.139 0.000 1.195 209 A CA -0.355 51.254 52.037 -0.713 0.000 0.769 209 A CB 0.843 19.575 19.000 -0.446 0.000 1.163 209 A HN 0.721 nan 8.150 nan 0.000 0.472 210 S N 1.776 116.881 115.700 -0.992 0.000 2.607 210 S HA 0.845 5.315 4.470 0.000 0.000 0.303 210 S C -1.221 172.893 174.600 -0.811 0.000 1.086 210 S CA -0.349 57.361 58.200 -0.817 0.000 0.995 210 S CB 0.677 63.671 63.200 -0.343 0.000 1.084 210 S HN 0.484 nan 8.310 nan 0.000 0.507 211 Y N 1.334 121.522 120.300 -0.186 0.000 2.429 211 Y HA 0.635 5.185 4.550 0.000 0.000 0.342 211 Y C 0.494 176.342 175.900 -0.087 0.000 1.004 211 Y CA -0.900 57.125 58.100 -0.126 0.000 1.075 211 Y CB 1.572 39.962 38.460 -0.116 0.000 1.214 211 Y HN 0.494 nan 8.280 nan 0.000 0.455 212 R N 2.826 123.368 120.500 0.070 0.000 2.621 212 R HA 0.562 4.902 4.340 0.000 0.000 0.292 212 R C -1.435 174.907 176.300 0.070 0.000 0.969 212 R CA -0.929 55.204 56.100 0.054 0.000 0.887 212 R CB 2.790 33.107 30.300 0.030 0.000 1.180 212 R HN 0.741 nan 8.270 nan 0.000 0.450 213 I N 2.112 122.716 120.570 0.056 0.000 2.331 213 I HA 0.188 4.358 4.170 0.000 0.000 0.292 213 I C -0.022 176.121 176.117 0.043 0.000 0.998 213 I CA -0.598 60.731 61.300 0.048 0.000 1.267 213 I CB 0.920 38.940 38.000 0.034 0.000 1.386 213 I HN 0.714 nan 8.210 nan 0.000 0.476 214 C N 9.156 128.482 119.300 0.043 0.000 2.633 214 C HA 0.204 4.664 4.460 0.000 0.000 0.415 214 C C 0.630 175.635 174.990 0.026 0.000 1.393 214 C CA -0.404 58.637 59.018 0.037 0.000 1.700 214 C CB -0.605 27.156 27.740 0.034 0.000 2.541 214 C HN 0.744 nan 8.230 nan 0.000 0.603 215 M N 0.000 119.614 119.600 0.023 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.310 55.300 0.016 0.000 0.988 215 M CB 0.000 32.609 32.600 0.016 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411