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 1twg_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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 0.206 120.611 120.400 0.009 0.000 3.719 2 D HA 0.145 4.785 4.640 0.000 0.000 0.292 2 D C 1.063 177.372 176.300 0.015 0.000 1.511 2 D CA 0.161 54.169 54.000 0.013 0.000 0.760 2 D CB 0.502 41.309 40.800 0.013 0.000 1.333 2 D HN 0.185 nan 8.370 nan 0.000 0.684 3 Q N 0.483 120.291 119.800 0.013 0.000 2.045 3 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 3 Q C 1.161 177.171 176.000 0.016 0.000 0.991 3 Q CA 1.404 57.215 55.803 0.013 0.000 0.851 3 Q CB 0.041 28.786 28.738 0.012 0.000 0.911 3 Q HN 0.270 nan 8.270 nan 0.000 0.418 4 E N -0.706 119.505 120.200 0.018 0.000 2.538 4 E HA 0.119 4.469 4.350 0.000 0.000 0.207 4 E C 0.697 177.311 176.600 0.024 0.000 1.002 4 E CA -0.148 56.264 56.400 0.020 0.000 0.952 4 E CB 0.195 29.906 29.700 0.018 0.000 1.031 4 E HN 0.407 nan 8.360 nan 0.000 0.476 5 N N 1.198 119.913 118.700 0.025 0.000 2.388 5 N HA -0.091 4.649 4.740 0.000 0.000 0.176 5 N C 1.626 177.158 175.510 0.037 0.000 1.062 5 N CA 0.408 53.476 53.050 0.030 0.000 0.895 5 N CB 0.658 39.161 38.487 0.027 0.000 1.018 5 N HN 0.025 nan 8.380 nan 0.000 0.456 6 E N 1.514 121.734 120.200 0.034 0.000 2.021 6 E HA -0.024 4.326 4.350 0.000 0.000 0.189 6 E C 2.037 178.667 176.600 0.050 0.000 0.980 6 E CA 1.092 57.515 56.400 0.038 0.000 0.803 6 E CB 0.001 29.718 29.700 0.027 0.000 0.766 6 E HN 0.169 nan 8.360 nan 0.000 0.449 7 R N 0.607 121.133 120.500 0.044 0.000 2.094 7 R HA -0.165 4.175 4.340 0.000 0.000 0.239 7 R C 2.316 178.645 176.300 0.048 0.000 1.137 7 R CA 1.448 57.576 56.100 0.047 0.000 0.943 7 R CB -0.978 29.342 30.300 0.033 0.000 0.850 7 R HN 0.308 nan 8.270 nan 0.000 0.433 8 N N 0.925 119.649 118.700 0.040 0.000 2.165 8 N HA -0.224 4.516 4.740 0.000 0.000 0.198 8 N C 1.821 177.362 175.510 0.052 0.000 0.999 8 N CA 1.974 55.048 53.050 0.040 0.000 0.893 8 N CB -0.180 38.330 38.487 0.039 0.000 1.025 8 N HN 0.286 nan 8.380 nan 0.000 0.456 9 I N -0.694 119.921 120.570 0.076 0.000 2.400 9 I HA -0.089 4.081 4.170 0.000 0.000 0.248 9 I C 2.513 178.698 176.117 0.113 0.000 1.109 9 I CA 0.400 61.770 61.300 0.117 0.000 1.425 9 I CB -0.506 37.591 38.000 0.162 0.000 1.094 9 I HN -0.070 nan 8.210 nan 0.000 0.425 10 S N 0.970 116.755 115.700 0.141 0.000 2.359 10 S HA -0.218 4.252 4.470 0.000 0.000 0.222 10 S C 2.152 176.819 174.600 0.111 0.000 1.038 10 S CA 1.623 59.983 58.200 0.268 0.000 1.051 10 S CB -0.230 63.083 63.200 0.187 0.000 0.944 10 S HN 0.291 nan 8.310 nan 0.000 0.433 11 R N 0.122 120.635 120.500 0.021 0.000 2.261 11 R HA -0.254 4.086 4.340 0.000 0.000 0.241 11 R C 2.245 178.483 176.300 -0.104 0.000 1.113 11 R CA 2.192 58.261 56.100 -0.052 0.000 0.908 11 R CB -1.180 29.105 30.300 -0.026 0.000 0.938 11 R HN 0.396 nan 8.270 nan 0.000 0.427 12 L N 0.120 121.305 121.223 -0.064 0.000 2.042 12 L HA -0.170 4.170 4.340 0.000 0.000 0.210 12 L C 2.136 178.844 176.870 -0.270 0.000 1.076 12 L CA 1.781 56.564 54.840 -0.095 0.000 0.749 12 L CB -0.555 41.505 42.059 0.002 0.000 0.893 12 L HN 0.364 nan 8.230 nan 0.000 0.432 13 W N 0.644 121.563 121.300 -0.634 0.000 2.381 13 W HA -0.132 4.528 4.660 0.000 0.000 0.301 13 W C 2.499 178.773 176.519 -0.409 0.000 1.205 13 W CA 1.564 58.314 57.345 -0.991 0.000 1.285 13 W CB -0.271 28.528 29.460 -1.101 0.000 1.133 13 W HN 0.003 nan 8.180 nan 0.000 0.521 14 R N 0.156 120.148 120.500 -0.847 0.000 2.092 14 R HA -0.049 4.291 4.340 0.000 0.000 0.231 14 R C 2.325 178.335 176.300 -0.483 0.000 1.119 14 R CA 1.482 57.088 56.100 -0.823 0.000 0.970 14 R CB -1.152 28.803 30.300 -0.576 0.000 0.864 14 R HN 0.273 nan 8.270 nan 0.000 0.440 15 A N 0.672 123.309 122.820 -0.306 0.000 2.015 15 A HA -0.151 4.169 4.320 0.000 0.000 0.219 15 A C 1.833 179.366 177.584 -0.085 0.000 1.163 15 A CA 0.823 52.759 52.037 -0.168 0.000 0.646 15 A CB -0.463 18.491 19.000 -0.077 0.000 0.806 15 A HN 0.367 nan 8.150 nan 0.000 0.448 16 F N 0.563 120.356 119.950 -0.262 0.000 2.367 16 F HA 0.045 4.572 4.527 0.000 0.000 0.298 16 F C 2.097 177.792 175.800 -0.176 0.000 1.094 16 F CA 1.069 58.985 58.000 -0.139 0.000 1.409 16 F CB -0.207 38.668 39.000 -0.208 0.000 1.064 16 F HN 0.226 nan 8.300 nan 0.000 0.528 17 R N -0.018 120.266 120.500 -0.361 0.000 2.096 17 R HA -0.166 4.174 4.340 0.000 0.000 0.240 17 R C 1.807 177.907 176.300 -0.333 0.000 1.139 17 R CA 2.303 58.157 56.100 -0.410 0.000 0.952 17 R CB -0.809 29.200 30.300 -0.486 0.000 0.854 17 R HN 0.267 nan 8.270 nan 0.000 0.436 18 T N 0.473 114.845 114.554 -0.303 0.000 2.777 18 T HA -0.066 4.284 4.350 0.000 0.000 0.266 18 T C 1.864 176.405 174.700 -0.264 0.000 1.040 18 T CA 1.370 63.314 62.100 -0.261 0.000 1.141 18 T CB -0.116 68.608 68.868 -0.239 0.000 0.868 18 T HN 0.075 nan 8.240 nan 0.000 0.444 19 V N 1.922 121.688 119.914 -0.247 0.000 2.332 19 V HA -0.193 3.927 4.120 0.000 0.000 0.248 19 V C 2.595 178.569 176.094 -0.200 0.000 1.055 19 V CA 1.419 63.569 62.300 -0.251 0.000 1.038 19 V CB -0.513 31.252 31.823 -0.096 0.000 0.651 19 V HN 0.359 nan 8.190 nan 0.000 0.450 20 K N 0.253 120.508 120.400 -0.243 0.000 2.063 20 K HA -0.205 4.115 4.320 0.000 0.000 0.208 20 K C 2.078 178.578 176.600 -0.167 0.000 1.048 20 K CA 1.618 57.775 56.287 -0.217 0.000 0.928 20 K CB -0.412 31.826 32.500 -0.436 0.000 0.713 20 K HN 0.597 nan 8.250 nan 0.000 0.442 21 E N 0.522 120.616 120.200 -0.176 0.000 2.106 21 E HA -0.114 4.236 4.350 0.000 0.000 0.192 21 E C 1.999 178.531 176.600 -0.113 0.000 0.984 21 E CA 0.906 57.246 56.400 -0.099 0.000 0.806 21 E CB -0.087 29.572 29.700 -0.068 0.000 0.750 21 E HN 0.219 nan 8.360 nan 0.000 0.458 22 M N 0.424 119.862 119.600 -0.270 0.000 2.159 22 M HA -0.158 4.322 4.480 0.000 0.000 0.263 22 M C 2.099 178.190 176.300 -0.348 0.000 1.063 22 M CA 1.161 56.119 55.300 -0.570 0.000 1.110 22 M CB 0.122 32.212 32.600 -0.849 0.000 1.374 22 M HN 0.011 nan 8.290 nan 0.000 0.411 23 V N 0.847 120.623 119.914 -0.230 0.000 2.295 23 V HA -0.307 3.813 4.120 0.000 0.000 0.246 23 V C 2.378 178.490 176.094 0.031 0.000 1.049 23 V CA 2.159 64.372 62.300 -0.145 0.000 1.024 23 V CB -0.702 31.047 31.823 -0.123 0.000 0.648 23 V HN 0.542 nan 8.190 nan 0.000 0.447 24 K N -0.240 120.157 120.400 -0.005 0.000 2.103 24 K HA -0.233 4.087 4.320 0.000 0.000 0.207 24 K C 1.714 178.348 176.600 0.056 0.000 1.048 24 K CA 1.978 58.284 56.287 0.031 0.000 0.930 24 K CB -0.202 32.279 32.500 -0.031 0.000 0.716 24 K HN 0.535 nan 8.250 nan 0.000 0.444 25 D N 0.095 120.516 120.400 0.034 0.000 2.234 25 D HA -0.079 4.561 4.640 0.000 0.000 0.205 25 D C 1.672 178.013 176.300 0.068 0.000 0.962 25 D CA 0.577 54.624 54.000 0.077 0.000 0.855 25 D CB -0.023 40.877 40.800 0.167 0.000 0.951 25 D HN 0.242 nan 8.370 nan 0.000 0.500 26 R N 0.389 120.921 120.500 0.053 0.000 2.293 26 R HA 0.040 4.380 4.340 0.000 0.000 0.219 26 R C 0.900 177.191 176.300 -0.015 0.000 1.091 26 R CA 0.728 56.862 56.100 0.057 0.000 1.004 26 R CB 0.013 30.410 30.300 0.161 0.000 0.865 26 R HN 0.148 nan 8.270 nan 0.000 0.469 27 G N 0.296 109.116 108.800 0.033 0.000 2.526 27 G HA2 -0.237 3.723 3.960 0.000 0.000 0.225 27 G HA3 -0.237 3.723 3.960 0.000 0.000 0.225 27 G C -0.706 174.149 174.900 -0.076 0.000 1.120 27 G CA -0.614 44.473 45.100 -0.022 0.000 0.904 27 G HN 0.270 nan 8.290 nan 0.000 0.498 28 Y N -1.673 118.655 120.300 0.047 0.000 2.609 28 Y HA 0.687 5.237 4.550 0.000 0.000 0.342 28 Y C 0.036 175.986 175.900 0.084 0.000 1.058 28 Y CA -1.475 56.675 58.100 0.085 0.000 1.055 28 Y CB 1.502 39.989 38.460 0.044 0.000 1.292 28 Y HN 0.226 nan 8.280 nan 0.000 0.476 29 F N 4.340 124.423 119.950 0.221 0.000 2.424 29 F HA 0.563 5.090 4.527 0.000 0.000 0.356 29 F C -1.006 174.860 175.800 0.110 0.000 1.110 29 F CA -0.571 57.507 58.000 0.131 0.000 1.161 29 F CB 0.064 39.132 39.000 0.113 0.000 1.115 29 F HN 0.090 nan 8.300 nan 0.000 0.507 30 I N 4.235 124.529 120.570 -0.461 0.000 2.802 30 I HA 0.179 4.349 4.170 0.000 0.000 0.298 30 I C -0.326 175.497 176.117 -0.490 0.000 1.176 30 I CA -0.718 60.384 61.300 -0.331 0.000 1.025 30 I CB 1.869 39.764 38.000 -0.174 0.000 1.243 30 I HN 0.515 nan 8.210 nan 0.000 0.424 31 T N 0.762 115.108 114.554 -0.346 0.000 2.832 31 T HA 0.164 4.514 4.350 0.000 0.000 0.296 31 T C 0.920 175.529 174.700 -0.151 0.000 0.968 31 T CA -0.267 61.694 62.100 -0.232 0.000 1.107 31 T CB 1.787 70.618 68.868 -0.061 0.000 0.916 31 T HN 0.577 nan 8.240 nan 0.000 0.517 32 Q N 2.003 121.734 119.800 -0.116 0.000 2.142 32 Q HA -0.272 4.068 4.340 0.000 0.000 0.213 32 Q C 1.804 177.777 176.000 -0.045 0.000 1.004 32 Q CA 2.739 58.501 55.803 -0.068 0.000 0.883 32 Q CB -0.421 28.293 28.738 -0.040 0.000 0.939 32 Q HN 0.987 nan 8.270 nan 0.000 0.413 33 E N -0.664 119.520 120.200 -0.028 0.000 2.478 33 E HA -0.080 4.270 4.350 0.000 0.000 0.198 33 E C 1.455 178.059 176.600 0.006 0.000 1.046 33 E CA 0.848 57.250 56.400 0.003 0.000 0.870 33 E CB -0.044 29.665 29.700 0.015 0.000 0.818 33 E HN 0.466 nan 8.360 nan 0.000 0.527 34 E N 0.395 120.575 120.200 -0.033 0.000 2.107 34 E HA -0.102 4.248 4.350 0.000 0.000 0.191 34 E C 1.647 178.196 176.600 -0.086 0.000 0.982 34 E CA 0.709 57.074 56.400 -0.059 0.000 0.809 34 E CB 0.218 29.851 29.700 -0.111 0.000 0.756 34 E HN 0.137 nan 8.360 nan 0.000 0.459 35 V N 0.453 120.313 119.914 -0.090 0.000 2.446 35 V HA -0.127 3.993 4.120 0.000 0.000 0.244 35 V C 1.762 177.845 176.094 -0.019 0.000 1.039 35 V CA 1.545 63.775 62.300 -0.117 0.000 1.045 35 V CB -0.154 31.615 31.823 -0.090 0.000 0.681 35 V HN 0.202 nan 8.190 nan 0.000 0.459 36 E N -0.285 119.935 120.200 0.034 0.000 2.511 36 E HA 0.018 4.368 4.350 0.000 0.000 0.196 36 E C 0.632 177.349 176.600 0.194 0.000 1.066 36 E CA -0.310 56.150 56.400 0.099 0.000 0.871 36 E CB 0.037 29.775 29.700 0.064 0.000 0.863 36 E HN 0.359 nan 8.360 nan 0.000 0.520 37 L N 2.915 124.256 121.223 0.197 0.000 2.951 37 L HA -0.128 4.212 4.340 0.000 0.000 0.293 37 L C -2.080 175.017 176.870 0.379 0.000 1.040 37 L CA -0.296 54.714 54.840 0.282 0.000 1.005 37 L CB 0.012 42.285 42.059 0.358 0.000 1.470 37 L HN -0.043 nan 8.230 nan 0.000 0.446 38 P HA -0.137 nan 4.420 nan 0.000 0.271 38 P C 0.592 177.745 177.300 -0.244 0.000 1.233 38 P CA -0.039 63.068 63.100 0.013 0.000 0.795 38 P CB 0.628 32.310 31.700 -0.031 0.000 0.936 39 L N 0.425 121.236 121.223 -0.687 0.000 2.127 39 L HA -0.008 4.332 4.340 0.000 0.000 0.203 39 L C 2.247 178.854 176.870 -0.440 0.000 1.080 39 L CA 1.685 55.832 54.840 -1.155 0.000 0.768 39 L CB -0.831 40.286 42.059 -1.569 0.000 0.924 39 L HN 0.146 nan 8.230 nan 0.000 0.444 40 E N 0.227 120.253 120.200 -0.290 0.000 2.153 40 E HA -0.201 4.149 4.350 0.000 0.000 0.194 40 E C 1.643 178.190 176.600 -0.089 0.000 0.988 40 E CA 1.280 57.593 56.400 -0.146 0.000 0.811 40 E CB -0.143 29.490 29.700 -0.111 0.000 0.746 40 E HN 0.558 nan 8.360 nan 0.000 0.466 41 D N -0.307 120.051 120.400 -0.069 0.000 2.088 41 D HA -0.209 4.431 4.640 0.000 0.000 0.191 41 D C 1.636 177.931 176.300 -0.008 0.000 0.992 41 D CA 1.132 55.117 54.000 -0.024 0.000 0.831 41 D CB -0.737 40.075 40.800 0.021 0.000 0.973 41 D HN 0.203 nan 8.370 nan 0.000 0.447 42 F N 1.497 121.430 119.950 -0.029 0.000 2.063 42 F HA -0.322 4.205 4.527 0.000 0.000 0.297 42 F C 2.192 178.011 175.800 0.032 0.000 1.099 42 F CA 2.110 60.161 58.000 0.086 0.000 1.220 42 F CB 0.013 39.004 39.000 -0.016 0.000 0.972 42 F HN -0.124 nan 8.300 nan 0.000 0.487 43 K N -0.175 120.245 120.400 0.032 0.000 2.296 43 K HA -0.014 4.306 4.320 0.000 0.000 0.200 43 K C 1.947 178.486 176.600 -0.102 0.000 1.048 43 K CA 0.679 56.977 56.287 0.018 0.000 0.966 43 K CB -0.183 32.347 32.500 0.049 0.000 0.754 43 K HN 0.375 nan 8.250 nan 0.000 0.466 44 A N 1.837 124.577 122.820 -0.134 0.000 1.822 44 A HA -0.168 4.152 4.320 0.000 0.000 0.214 44 A C 1.885 179.313 177.584 -0.260 0.000 1.245 44 A CA 1.511 53.453 52.037 -0.159 0.000 0.608 44 A CB -0.730 18.190 19.000 -0.133 0.000 0.896 44 A HN 0.299 nan 8.150 nan 0.000 0.457 45 K N -1.988 118.192 120.400 -0.366 0.000 2.304 45 K HA -0.215 4.105 4.320 0.000 0.000 0.204 45 K C 0.370 176.406 176.600 -0.941 0.000 1.044 45 K CA 2.026 57.910 56.287 -0.672 0.000 0.932 45 K CB -0.252 31.800 32.500 -0.746 0.000 0.735 45 K HN 0.712 nan 8.250 nan 0.000 0.468 46 Y N -2.106 117.930 120.300 -0.440 0.000 2.767 46 Y HA 0.219 4.769 4.550 0.000 0.000 0.254 46 Y C -0.424 175.264 175.900 -0.354 0.000 1.133 46 Y CA -1.116 56.684 58.100 -0.499 0.000 1.225 46 Y CB 1.048 38.937 38.460 -0.952 0.000 1.312 46 Y HN -0.037 nan 8.280 nan 0.000 0.560 47 C N 2.675 121.884 119.300 -0.151 0.000 2.441 47 C HA 0.333 4.793 4.460 0.000 0.000 0.318 47 C C -0.041 174.910 174.990 -0.066 0.000 1.222 47 C CA -1.177 57.790 59.018 -0.085 0.000 1.474 47 C CB -0.461 27.243 27.740 -0.060 0.000 2.125 47 C HN 0.626 nan 8.230 nan 0.000 0.479 48 D N 2.660 123.037 120.400 -0.038 0.000 2.300 48 D HA -0.071 4.569 4.640 0.000 0.000 0.235 48 D C 0.254 176.538 176.300 -0.027 0.000 1.338 48 D CA 0.221 54.204 54.000 -0.028 0.000 0.903 48 D CB 0.488 41.280 40.800 -0.013 0.000 1.180 48 D HN 0.388 nan 8.370 nan 0.000 0.485 49 S N -0.154 115.533 115.700 -0.021 0.000 3.900 49 S HA 0.292 4.762 4.470 0.000 0.000 0.248 49 S C 0.473 175.067 174.600 -0.010 0.000 1.310 49 S CA 0.044 58.234 58.200 -0.017 0.000 0.915 49 S CB -1.164 62.025 63.200 -0.018 0.000 1.588 49 S HN 0.553 nan 8.310 nan 0.000 0.472 50 M N 0.636 120.232 119.600 -0.008 0.000 1.552 50 M HA 0.283 4.763 4.480 0.000 0.000 0.256 50 M C 0.748 177.048 176.300 0.001 0.000 0.881 50 M CA 1.507 56.806 55.300 -0.003 0.000 0.967 50 M CB -0.147 32.453 32.600 0.000 0.000 1.941 50 M HN 0.409 nan 8.290 nan 0.000 0.737 51 G N 1.396 110.198 108.800 0.002 0.000 2.260 51 G HA2 -0.114 3.846 3.960 0.000 0.000 0.179 51 G HA3 -0.114 3.846 3.960 0.000 0.000 0.179 51 G C 0.022 174.935 174.900 0.022 0.000 1.002 51 G CA -0.008 45.098 45.100 0.009 0.000 0.677 51 G HN 0.553 nan 8.290 nan 0.000 0.486 52 R N 1.713 122.223 120.500 0.017 0.000 2.442 52 R HA 0.485 4.825 4.340 0.000 0.000 0.291 52 R C -2.532 173.779 176.300 0.018 0.000 1.069 52 R CA -0.862 55.251 56.100 0.021 0.000 1.022 52 R CB 0.682 30.992 30.300 0.018 0.000 0.976 52 R HN 0.153 nan 8.270 nan 0.000 0.443 53 P HA 0.204 nan 4.420 nan 0.000 0.304 53 P C -1.622 175.679 177.300 0.000 0.000 1.365 53 P CA -0.799 62.313 63.100 0.020 0.000 0.935 53 P CB 1.876 33.616 31.700 0.066 0.000 1.091 54 Q N 2.767 122.555 119.800 -0.019 0.000 2.400 54 Q HA 0.299 4.639 4.340 0.000 0.000 0.255 54 Q C 0.969 176.951 176.000 -0.031 0.000 1.008 54 Q CA -0.251 55.547 55.803 -0.008 0.000 0.841 54 Q CB 1.605 30.346 28.738 0.005 0.000 1.220 54 Q HN 0.404 nan 8.270 nan 0.000 0.474 55 R N 1.245 121.733 120.500 -0.020 0.000 2.080 55 R HA -0.173 4.167 4.340 0.000 0.000 0.236 55 R C 1.403 177.727 176.300 0.040 0.000 1.137 55 R CA 1.080 57.160 56.100 -0.034 0.000 0.943 55 R CB 0.083 30.404 30.300 0.035 0.000 0.846 55 R HN 0.342 nan 8.270 nan 0.000 0.431 56 K N 0.500 120.954 120.400 0.090 0.000 2.113 56 K HA -0.279 4.041 4.320 0.000 0.000 0.224 56 K C 1.881 178.574 176.600 0.154 0.000 0.975 56 K CA 2.492 58.857 56.287 0.131 0.000 0.973 56 K CB -0.741 31.816 32.500 0.095 0.000 0.867 56 K HN 0.374 nan 8.250 nan 0.000 0.470 57 M N -1.303 118.364 119.600 0.112 0.000 2.506 57 M HA 0.124 4.604 4.480 0.000 0.000 0.260 57 M C 2.165 178.590 176.300 0.209 0.000 1.104 57 M CA 1.094 56.497 55.300 0.171 0.000 1.112 57 M CB -0.576 32.107 32.600 0.139 0.000 1.401 57 M HN 0.062 nan 8.290 nan 0.000 0.473 58 M N 1.226 120.831 119.600 0.008 0.000 2.080 58 M HA -0.072 4.408 4.480 0.000 0.000 0.260 58 M C 0.921 177.304 176.300 0.137 0.000 1.068 58 M CA 0.821 55.895 55.300 -0.376 0.000 1.109 58 M CB -0.457 31.542 32.600 -1.002 0.000 1.342 58 M HN 0.215 nan 8.290 nan 0.000 0.405 59 S N 0.804 116.693 115.700 0.315 0.000 2.527 59 S HA 0.093 4.563 4.470 0.000 0.000 0.274 59 S C -0.324 174.410 174.600 0.223 0.000 1.349 59 S CA 0.367 58.732 58.200 0.276 0.000 1.011 59 S CB -0.036 63.396 63.200 0.387 0.000 0.837 59 S HN 0.360 nan 8.310 nan 0.000 0.524 60 F N -1.208 118.333 119.950 -0.682 0.000 2.944 60 F HA 0.592 5.119 4.527 0.000 0.000 0.324 60 F C -1.176 174.161 175.800 -0.773 0.000 1.151 60 F CA -1.129 56.571 58.000 -0.499 0.000 0.883 60 F CB 1.040 39.999 39.000 -0.068 0.000 1.341 60 F HN 0.625 nan 8.300 nan 0.000 0.456 61 Q N 2.663 122.489 119.800 0.043 0.000 2.683 61 Q HA 0.939 5.279 4.340 0.000 0.000 0.302 61 Q C -2.121 173.909 176.000 0.052 0.000 1.042 61 Q CA -0.822 54.889 55.803 -0.153 0.000 0.773 61 Q CB 2.696 31.721 28.738 0.477 0.000 1.508 61 Q HN 1.854 nan 8.270 nan 0.000 0.459 62 A N 1.666 124.455 122.820 -0.052 0.000 2.582 62 A HA 0.523 4.843 4.320 0.000 0.000 0.297 62 A C -1.835 175.844 177.584 0.157 0.000 1.059 62 A CA -0.810 51.267 52.037 0.066 0.000 0.705 62 A CB 1.540 20.470 19.000 -0.117 0.000 1.279 62 A HN 0.718 nan 8.150 nan 0.000 0.404 63 N N 1.489 120.383 118.700 0.324 0.000 2.384 63 N HA 0.593 5.333 4.740 0.000 0.000 0.301 63 N C -2.664 173.090 175.510 0.406 0.000 1.133 63 N CA -1.361 51.918 53.050 0.382 0.000 0.853 63 N CB 2.025 40.656 38.487 0.241 0.000 1.241 63 N HN 0.304 nan 8.380 nan 0.000 0.502 64 P HA -0.031 nan 4.420 nan 0.000 0.279 64 P C -0.150 177.224 177.300 0.122 0.000 1.278 64 P CA 0.594 63.720 63.100 0.043 0.000 0.846 64 P CB 0.355 32.056 31.700 0.003 0.000 1.218 65 T N -5.779 108.828 114.554 0.089 0.000 2.762 65 T HA 0.323 4.673 4.350 0.000 0.000 0.301 65 T C 0.582 175.339 174.700 0.094 0.000 1.299 65 T CA -0.690 61.498 62.100 0.145 0.000 1.005 65 T CB 1.134 70.105 68.868 0.171 0.000 1.377 65 T HN 0.223 nan 8.240 nan 0.000 0.504 66 E N 0.173 120.432 120.200 0.098 0.000 2.107 66 E HA -0.086 4.264 4.350 0.000 0.000 0.191 66 E C 1.819 178.448 176.600 0.049 0.000 0.982 66 E CA 1.037 57.470 56.400 0.055 0.000 0.809 66 E CB 0.020 29.742 29.700 0.038 0.000 0.756 66 E HN 0.721 nan 8.360 nan 0.000 0.459 67 E N 0.321 120.561 120.200 0.066 0.000 2.058 67 E HA -0.182 4.168 4.350 0.000 0.000 0.194 67 E C 2.165 178.785 176.600 0.034 0.000 0.997 67 E CA 1.447 57.875 56.400 0.047 0.000 0.801 67 E CB 0.038 29.771 29.700 0.055 0.000 0.746 67 E HN 0.088 nan 8.360 nan 0.000 0.450 68 S N 0.893 116.631 115.700 0.064 0.000 2.357 68 S HA -0.111 4.359 4.470 0.000 0.000 0.221 68 S C 2.180 176.838 174.600 0.097 0.000 1.031 68 S CA 1.159 59.427 58.200 0.112 0.000 0.982 68 S CB -0.289 62.951 63.200 0.067 0.000 0.853 68 S HN 0.326 nan 8.310 nan 0.000 0.458 69 I N 1.291 121.893 120.570 0.054 0.000 2.761 69 I HA 0.013 4.183 4.170 0.000 0.000 0.261 69 I C 2.409 178.529 176.117 0.006 0.000 1.198 69 I CA 0.895 62.220 61.300 0.042 0.000 1.482 69 I CB -0.685 37.338 38.000 0.038 0.000 1.100 69 I HN 0.268 nan 8.210 nan 0.000 0.445 70 S N 2.447 118.142 115.700 -0.008 0.000 2.365 70 S HA -0.227 4.243 4.470 0.000 0.000 0.225 70 S C 2.021 176.560 174.600 -0.102 0.000 1.039 70 S CA 1.784 59.960 58.200 -0.039 0.000 1.033 70 S CB -0.203 62.978 63.200 -0.031 0.000 0.887 70 S HN 0.601 nan 8.310 nan 0.000 0.447 71 K N -0.556 119.719 120.400 -0.210 0.000 2.276 71 K HA 0.181 4.501 4.320 0.000 0.000 0.198 71 K C -0.392 175.859 176.600 -0.581 0.000 1.052 71 K CA 0.339 56.341 56.287 -0.474 0.000 0.984 71 K CB 0.145 32.108 32.500 -0.895 0.000 0.836 71 K HN 0.453 nan 8.250 nan 0.000 0.490 72 F N 1.634 121.578 119.950 -0.011 0.000 2.443 72 F HA 0.282 4.809 4.527 0.000 0.000 0.369 72 F C -2.132 173.658 175.800 -0.016 0.000 1.090 72 F CA -2.370 55.622 58.000 -0.014 0.000 1.129 72 F CB 1.452 40.436 39.000 -0.027 0.000 1.367 72 F HN -0.135 nan 8.300 nan 0.000 0.465 73 P HA -0.014 nan 4.420 nan 0.000 0.224 73 P C 0.429 177.772 177.300 0.071 0.000 1.159 73 P CA 0.838 63.975 63.100 0.061 0.000 0.824 73 P CB 0.361 32.080 31.700 0.031 0.000 0.833 74 D N -0.339 120.110 120.400 0.080 0.000 2.323 74 D HA 0.020 4.660 4.640 0.000 0.000 0.239 74 D C 0.623 176.963 176.300 0.066 0.000 1.129 74 D CA 0.161 54.202 54.000 0.068 0.000 0.865 74 D CB -0.396 40.440 40.800 0.060 0.000 0.913 74 D HN 0.254 nan 8.370 nan 0.000 0.517 75 M N 1.585 121.224 119.600 0.064 0.000 2.184 75 M HA 0.295 4.775 4.480 0.000 0.000 0.351 75 M C 0.686 177.022 176.300 0.061 0.000 1.395 75 M CA -0.196 55.122 55.300 0.030 0.000 1.117 75 M CB 0.923 33.504 32.600 -0.033 0.000 1.708 75 M HN -0.000 nan 8.290 nan 0.000 0.468 76 G N 3.117 111.973 108.800 0.093 0.000 2.580 76 G HA2 0.422 4.382 3.960 0.000 0.000 0.225 76 G HA3 0.422 4.382 3.960 0.000 0.000 0.225 76 G C -0.446 174.569 174.900 0.193 0.000 1.521 76 G CA 0.083 45.268 45.100 0.142 0.000 1.068 76 G HN 0.815 nan 8.290 nan 0.000 0.564 77 S N -2.110 113.733 115.700 0.237 0.000 2.811 77 S HA 0.760 5.230 4.470 0.000 0.000 0.311 77 S C -1.071 173.549 174.600 0.034 0.000 1.152 77 S CA -0.659 57.684 58.200 0.238 0.000 0.864 77 S CB 1.713 65.053 63.200 0.235 0.000 1.226 77 S HN 1.247 nan 8.310 nan 0.000 0.541 78 L N 0.551 121.593 121.223 -0.302 0.000 2.472 78 L HA 0.682 5.022 4.340 0.000 0.000 0.260 78 L C -1.952 174.445 176.870 -0.788 0.000 0.963 78 L CA -0.435 54.108 54.840 -0.495 0.000 0.829 78 L CB 2.038 43.753 42.059 -0.572 0.000 1.348 78 L HN 0.957 nan 8.230 nan 0.000 0.408 79 W N 6.367 127.153 121.300 -0.857 0.000 2.702 79 W HA 0.761 5.421 4.660 0.000 0.000 0.331 79 W C -2.053 174.222 176.519 -0.407 0.000 1.049 79 W CA -0.454 56.448 57.345 -0.738 0.000 1.230 79 W CB 1.938 31.015 29.460 -0.639 0.000 1.408 79 W HN 0.452 nan 8.180 nan 0.000 0.492 80 V N 3.323 122.310 119.914 -1.545 0.000 3.181 80 V HA 0.548 4.668 4.120 0.000 0.000 0.308 80 V C -1.232 174.283 176.094 -0.965 0.000 1.214 80 V CA -0.730 60.997 62.300 -0.955 0.000 1.053 80 V CB 2.457 33.506 31.823 -1.290 0.000 1.069 80 V HN 0.561 nan 8.190 nan 0.000 0.441 81 E N 0.668 120.566 120.200 -0.502 0.000 2.478 81 E HA 0.533 4.883 4.350 0.000 0.000 0.293 81 E C -2.355 174.059 176.600 -0.310 0.000 1.011 81 E CA -0.425 55.903 56.400 -0.120 0.000 0.834 81 E CB 1.213 31.231 29.700 0.530 0.000 1.226 81 E HN 0.322 nan 8.360 nan 0.000 0.419 82 F N 2.182 122.083 119.950 -0.082 0.000 2.538 82 F HA 0.738 5.265 4.527 0.000 0.000 0.325 82 F C -0.038 175.677 175.800 -0.143 0.000 1.066 82 F CA -0.984 56.899 58.000 -0.196 0.000 0.946 82 F CB 1.935 40.854 39.000 -0.134 0.000 1.199 82 F HN 0.585 nan 8.300 nan 0.000 0.473 83 C N 1.723 120.991 119.300 -0.052 0.000 2.626 83 C HA 0.470 4.930 4.460 0.000 0.000 0.310 83 C C 0.916 175.937 174.990 0.051 0.000 1.191 83 C CA -0.440 58.581 59.018 0.006 0.000 1.517 83 C CB 1.207 28.905 27.740 -0.070 0.000 2.102 83 C HN 0.942 nan 8.230 nan 0.000 0.479 84 D N 1.068 121.519 120.400 0.085 0.000 2.213 84 D HA 0.068 4.708 4.640 0.000 0.000 0.205 84 D C 0.574 176.916 176.300 0.070 0.000 0.961 84 D CA 0.915 54.959 54.000 0.072 0.000 0.853 84 D CB 0.208 41.050 40.800 0.069 0.000 0.967 84 D HN 0.729 nan 8.370 nan 0.000 0.496 85 E N 0.656 120.907 120.200 0.084 0.000 2.324 85 E HA 0.025 4.375 4.350 0.000 0.000 0.271 85 E C -1.491 175.161 176.600 0.087 0.000 1.028 85 E CA -1.424 55.025 56.400 0.081 0.000 0.890 85 E CB 1.666 31.418 29.700 0.088 0.000 1.004 85 E HN 0.091 nan 8.360 nan 0.000 0.431 86 P HA -0.098 nan 4.420 nan 0.000 0.216 86 P C 0.339 177.690 177.300 0.085 0.000 1.153 86 P CA 0.809 63.958 63.100 0.082 0.000 0.844 86 P CB 0.330 32.068 31.700 0.063 0.000 0.787 87 S N -0.488 115.248 115.700 0.060 0.000 2.482 87 S HA 0.434 4.904 4.470 0.000 0.000 0.303 87 S C -0.761 173.857 174.600 0.030 0.000 1.091 87 S CA -0.752 57.466 58.200 0.030 0.000 1.057 87 S CB 1.169 64.378 63.200 0.014 0.000 1.031 87 S HN -0.196 nan 8.310 nan 0.000 0.485 88 V N 4.886 124.803 119.914 0.006 0.000 2.383 88 V HA 0.618 4.738 4.120 0.000 0.000 0.275 88 V C 1.193 177.281 176.094 -0.010 0.000 1.036 88 V CA 0.044 62.369 62.300 0.042 0.000 0.889 88 V CB 0.986 32.882 31.823 0.121 0.000 0.985 88 V HN 1.060 nan 8.190 nan 0.000 0.459 89 G N 3.074 111.878 108.800 0.007 0.000 2.557 89 G HA2 0.362 4.322 3.960 0.000 0.000 0.292 89 G HA3 0.362 4.322 3.960 0.000 0.000 0.292 89 G C 1.055 175.947 174.900 -0.013 0.000 1.237 89 G CA -0.288 44.807 45.100 -0.009 0.000 0.978 89 G HN 0.479 nan 8.290 nan 0.000 0.498 90 V N -0.117 119.787 119.914 -0.018 0.000 2.660 90 V HA -0.135 3.985 4.120 0.000 0.000 0.257 90 V C 2.749 178.840 176.094 -0.004 0.000 1.088 90 V CA 2.074 64.362 62.300 -0.019 0.000 1.106 90 V CB -0.317 31.496 31.823 -0.017 0.000 0.686 90 V HN 0.694 nan 8.190 nan 0.000 0.481 91 K N -0.511 119.895 120.400 0.009 0.000 2.044 91 K HA -0.097 4.223 4.320 0.000 0.000 0.204 91 K C 2.134 178.759 176.600 0.041 0.000 1.049 91 K CA 1.767 58.068 56.287 0.022 0.000 0.945 91 K CB -0.426 32.088 32.500 0.024 0.000 0.724 91 K HN 0.630 nan 8.250 nan 0.000 0.440 92 T N 1.298 115.884 114.554 0.053 0.000 2.720 92 T HA -0.209 4.141 4.350 0.000 0.000 0.268 92 T C 1.806 176.571 174.700 0.107 0.000 1.037 92 T CA 1.401 63.561 62.100 0.100 0.000 1.144 92 T CB -0.156 68.789 68.868 0.128 0.000 0.864 92 T HN 0.066 nan 8.240 nan 0.000 0.444 93 M N 1.105 120.710 119.600 0.009 0.000 2.156 93 M HA 0.129 4.609 4.480 0.000 0.000 0.264 93 M C 2.044 178.363 176.300 0.032 0.000 1.067 93 M CA 1.386 56.652 55.300 -0.056 0.000 1.131 93 M CB -0.467 32.051 32.600 -0.137 0.000 1.368 93 M HN 0.038 nan 8.290 nan 0.000 0.416 94 K N -1.297 119.118 120.400 0.024 0.000 2.148 94 K HA -0.074 4.246 4.320 0.000 0.000 0.204 94 K C 1.611 178.230 176.600 0.032 0.000 1.050 94 K CA 1.728 58.027 56.287 0.020 0.000 0.942 94 K CB -0.184 32.321 32.500 0.008 0.000 0.724 94 K HN 0.418 nan 8.250 nan 0.000 0.446 95 T N 0.604 115.197 114.554 0.064 0.000 2.904 95 T HA -0.110 4.240 4.350 0.000 0.000 0.267 95 T C 1.432 176.182 174.700 0.084 0.000 1.059 95 T CA 0.759 62.897 62.100 0.064 0.000 1.137 95 T CB -0.245 68.675 68.868 0.087 0.000 0.879 95 T HN 0.191 nan 8.240 nan 0.000 0.467 96 F N 2.459 122.439 119.950 0.049 0.000 2.098 96 F HA -0.036 4.491 4.527 0.000 0.000 0.294 96 F C 2.175 178.007 175.800 0.054 0.000 1.107 96 F CA 0.744 58.807 58.000 0.106 0.000 1.234 96 F CB -0.632 38.408 39.000 0.067 0.000 1.002 96 F HN -0.104 nan 8.300 nan 0.000 0.472 97 V N 1.041 120.897 119.914 -0.095 0.000 2.568 97 V HA -0.300 3.820 4.120 0.000 0.000 0.253 97 V C 2.346 178.342 176.094 -0.164 0.000 1.072 97 V CA 2.048 64.260 62.300 -0.146 0.000 1.084 97 V CB -0.719 31.087 31.823 -0.029 0.000 0.676 97 V HN 0.426 nan 8.190 nan 0.000 0.469 98 I N -0.906 119.595 120.570 -0.115 0.000 2.339 98 I HA -0.139 4.031 4.170 0.000 0.000 0.245 98 I C 2.522 178.544 176.117 -0.158 0.000 1.096 98 I CA 1.235 62.473 61.300 -0.103 0.000 1.408 98 I CB -0.568 37.398 38.000 -0.056 0.000 1.092 98 I HN 0.329 nan 8.210 nan 0.000 0.423 99 H N 1.580 120.503 119.070 -0.245 0.000 2.304 99 H HA -0.282 4.275 4.556 0.000 0.000 0.287 99 H C 1.968 177.068 175.328 -0.380 0.000 1.112 99 H CA 2.395 58.250 56.048 -0.322 0.000 1.200 99 H CB -0.312 29.252 29.762 -0.330 0.000 1.349 99 H HN 0.161 nan 8.280 nan 0.000 0.477 100 I N 0.521 120.790 120.570 -0.502 0.000 2.133 100 I HA -0.247 3.924 4.170 0.000 0.000 0.238 100 I C 2.895 178.816 176.117 -0.326 0.000 1.074 100 I CA 1.874 62.939 61.300 -0.392 0.000 1.342 100 I CB -0.901 36.940 38.000 -0.265 0.000 1.053 100 I HN 0.457 nan 8.210 nan 0.000 0.404 101 Q N 0.356 120.010 119.800 -0.243 0.000 2.182 101 Q HA -0.302 4.038 4.340 0.000 0.000 0.213 101 Q C 2.100 177.952 176.000 -0.248 0.000 1.000 101 Q CA 2.314 58.006 55.803 -0.184 0.000 0.889 101 Q CB -0.213 28.437 28.738 -0.146 0.000 0.932 101 Q HN 0.532 nan 8.270 nan 0.000 0.415 102 E N -0.788 119.219 120.200 -0.322 0.000 2.250 102 E HA -0.048 4.302 4.350 0.000 0.000 0.192 102 E C 0.572 176.917 176.600 -0.424 0.000 0.986 102 E CA 0.527 56.749 56.400 -0.297 0.000 0.849 102 E CB 0.378 29.944 29.700 -0.223 0.000 0.797 102 E HN 0.393 nan 8.360 nan 0.000 0.482 103 K N 0.629 120.565 120.400 -0.773 0.000 2.493 103 K HA 0.111 4.431 4.320 0.000 0.000 0.207 103 K C 0.092 176.214 176.600 -0.797 0.000 1.033 103 K CA -0.131 55.636 56.287 -0.866 0.000 1.161 103 K CB -0.003 31.975 32.500 -0.869 0.000 0.873 103 K HN 0.039 nan 8.250 nan 0.000 0.491 104 N N 1.025 119.421 118.700 -0.507 0.000 2.814 104 N HA -0.159 4.581 4.740 0.000 0.000 0.247 104 N C -1.347 174.152 175.510 -0.018 0.000 1.089 104 N CA 0.004 52.939 53.050 -0.192 0.000 0.682 104 N CB -1.130 37.282 38.487 -0.124 0.000 0.970 104 N HN 0.264 nan 8.380 nan 0.000 0.554 105 F N 1.242 121.166 119.950 -0.044 0.000 2.413 105 F HA 0.077 4.604 4.527 0.000 0.000 0.359 105 F C 1.837 177.645 175.800 0.013 0.000 1.122 105 F CA -0.504 57.495 58.000 -0.001 0.000 1.160 105 F CB 1.187 40.172 39.000 -0.025 0.000 1.146 105 F HN 0.246 nan 8.300 nan 0.000 0.514 106 Q N 2.537 122.483 119.800 0.244 0.000 2.369 106 Q HA -0.033 4.308 4.340 0.000 0.000 0.206 106 Q C -0.349 175.729 176.000 0.131 0.000 0.963 106 Q CA 0.912 56.802 55.803 0.146 0.000 0.894 106 Q CB 0.320 29.130 28.738 0.119 0.000 0.965 106 Q HN 0.627 nan 8.270 nan 0.000 0.475 107 T N -0.809 113.821 114.554 0.127 0.000 2.893 107 T HA 0.716 5.066 4.350 0.000 0.000 0.293 107 T C -0.490 174.253 174.700 0.072 0.000 1.027 107 T CA -0.477 61.674 62.100 0.085 0.000 0.988 107 T CB 1.878 70.782 68.868 0.061 0.000 1.043 107 T HN 0.195 nan 8.240 nan 0.000 0.461 108 G N 1.034 109.914 108.800 0.135 0.000 2.682 108 G HA2 0.676 4.636 3.960 0.000 0.000 0.300 108 G HA3 0.676 4.636 3.960 0.000 0.000 0.300 108 G C -1.663 173.412 174.900 0.292 0.000 1.391 108 G CA -0.622 44.620 45.100 0.236 0.000 0.990 108 G HN 0.601 nan 8.290 nan 0.000 0.501 109 I N 1.106 121.808 120.570 0.219 0.000 2.465 109 I HA 0.520 4.690 4.170 0.000 0.000 0.291 109 I C -1.135 175.040 176.117 0.097 0.000 1.014 109 I CA -0.834 60.550 61.300 0.140 0.000 1.093 109 I CB 2.057 40.031 38.000 -0.043 0.000 1.267 109 I HN 0.398 nan 8.210 nan 0.000 0.431 110 F N 6.949 126.813 119.950 -0.143 0.000 2.477 110 F HA 0.759 5.286 4.527 0.000 0.000 0.335 110 F C -0.866 174.791 175.800 -0.237 0.000 1.130 110 F CA -0.740 57.034 58.000 -0.377 0.000 0.948 110 F CB 1.254 39.944 39.000 -0.517 0.000 1.154 110 F HN 0.130 nan 8.300 nan 0.000 0.439 111 V N 7.049 126.440 119.914 -0.872 0.000 2.555 111 V HA 0.527 4.647 4.120 0.000 0.000 0.302 111 V C -1.057 174.665 176.094 -0.621 0.000 1.038 111 V CA -0.794 61.142 62.300 -0.607 0.000 0.887 111 V CB 1.392 32.839 31.823 -0.627 0.000 0.991 111 V HN 0.683 nan 8.190 nan 0.000 0.434 112 Y N 1.954 122.084 120.300 -0.284 0.000 2.615 112 Y HA 0.693 5.243 4.550 0.000 0.000 0.341 112 Y C 0.156 176.017 175.900 -0.065 0.000 1.089 112 Y CA -1.350 56.619 58.100 -0.219 0.000 1.049 112 Y CB 1.657 40.072 38.460 -0.074 0.000 1.296 112 Y HN 0.434 nan 8.280 nan 0.000 0.470 113 Q N 0.838 120.779 119.800 0.234 0.000 2.396 113 Q HA 0.174 4.514 4.340 0.000 0.000 0.220 113 Q C 0.288 176.388 176.000 0.166 0.000 0.900 113 Q CA 1.033 56.903 55.803 0.111 0.000 0.925 113 Q CB 0.358 29.137 28.738 0.069 0.000 1.065 113 Q HN 0.818 nan 8.270 nan 0.000 0.535 114 N N -1.160 117.704 118.700 0.274 0.000 1.921 114 N HA 0.044 4.784 4.740 0.000 0.000 0.237 114 N C -0.588 175.059 175.510 0.228 0.000 1.352 114 N CA 0.230 53.412 53.050 0.220 0.000 0.805 114 N CB 0.352 38.908 38.487 0.115 0.000 1.159 114 N HN 0.133 nan 8.380 nan 0.000 0.473 115 N N 0.128 118.898 118.700 0.117 0.000 3.261 115 N HA 0.450 5.190 4.740 0.000 0.000 0.248 115 N C -1.527 173.719 175.510 -0.441 0.000 1.498 115 N CA -0.708 52.241 53.050 -0.168 0.000 0.884 115 N CB 0.868 39.315 38.487 -0.066 0.000 1.428 115 N HN 0.044 nan 8.380 nan 0.000 0.517 116 I N -0.534 119.724 120.570 -0.519 0.000 2.863 116 I HA 0.570 4.740 4.170 0.000 0.000 0.311 116 I C 0.290 176.301 176.117 -0.176 0.000 1.026 116 I CA -1.082 60.011 61.300 -0.344 0.000 1.077 116 I CB 1.802 39.563 38.000 -0.397 0.000 1.262 116 I HN 0.584 nan 8.210 nan 0.000 0.461 117 T N -0.079 114.403 114.554 -0.119 0.000 2.907 117 T HA 0.201 4.551 4.350 0.000 0.000 0.298 117 T C -1.952 172.706 174.700 -0.070 0.000 1.017 117 T CA -1.468 60.586 62.100 -0.076 0.000 1.118 117 T CB 0.728 69.563 68.868 -0.055 0.000 0.948 117 T HN 0.380 nan 8.240 nan 0.000 0.531 118 P HA -0.194 nan 4.420 nan 0.000 0.219 118 P C 1.185 178.460 177.300 -0.041 0.000 1.147 118 P CA 1.424 64.498 63.100 -0.043 0.000 0.821 118 P CB 0.004 31.686 31.700 -0.031 0.000 0.771 119 S N -3.780 111.894 115.700 -0.042 0.000 2.604 119 S HA 0.378 4.848 4.470 0.000 0.000 0.235 119 S C 1.773 176.347 174.600 -0.043 0.000 1.043 119 S CA 0.210 58.388 58.200 -0.037 0.000 0.997 119 S CB -0.392 62.792 63.200 -0.027 0.000 0.956 119 S HN 0.084 nan 8.310 nan 0.000 0.535 120 A N 4.146 126.932 122.820 -0.057 0.000 1.865 120 A HA -0.055 4.265 4.320 0.000 0.000 0.217 120 A C 2.287 179.819 177.584 -0.087 0.000 1.191 120 A CA 1.920 53.911 52.037 -0.078 0.000 0.623 120 A CB -0.921 18.019 19.000 -0.101 0.000 0.826 120 A HN 0.660 nan 8.150 nan 0.000 0.444 121 M N -1.222 118.324 119.600 -0.090 0.000 2.539 121 M HA -0.090 4.390 4.480 0.000 0.000 0.261 121 M C 1.179 177.446 176.300 -0.055 0.000 1.069 121 M CA 1.984 57.234 55.300 -0.082 0.000 1.081 121 M CB -0.532 32.021 32.600 -0.079 0.000 1.412 121 M HN 0.276 nan 8.290 nan 0.000 0.482 122 K N 0.821 121.193 120.400 -0.047 0.000 2.211 122 K HA 0.124 4.444 4.320 0.000 0.000 0.201 122 K C 1.812 178.396 176.600 -0.028 0.000 1.052 122 K CA 0.514 56.782 56.287 -0.032 0.000 0.973 122 K CB -0.146 32.337 32.500 -0.027 0.000 0.766 122 K HN 0.351 nan 8.250 nan 0.000 0.466 123 L N 1.370 122.573 121.223 -0.033 0.000 2.740 123 L HA -0.158 4.182 4.340 0.000 0.000 0.242 123 L C 1.787 178.648 176.870 -0.015 0.000 1.175 123 L CA 0.382 55.206 54.840 -0.026 0.000 0.859 123 L CB -0.190 41.850 42.059 -0.032 0.000 0.992 123 L HN -0.054 nan 8.230 nan 0.000 0.454 124 V N -0.530 119.376 119.914 -0.014 0.000 2.398 124 V HA 0.049 4.169 4.120 0.000 0.000 0.236 124 V C -1.742 174.358 176.094 0.009 0.000 1.054 124 V CA 0.527 62.827 62.300 0.001 0.000 1.060 124 V CB -0.728 31.090 31.823 -0.007 0.000 0.707 124 V HN 0.264 nan 8.190 nan 0.000 0.480 125 P HA 0.253 nan 4.420 nan 0.000 0.287 125 P C -0.096 177.204 177.300 0.000 0.000 1.307 125 P CA 0.785 63.887 63.100 0.004 0.000 0.777 125 P CB 1.672 33.373 31.700 0.000 0.000 0.883 126 S N 2.696 118.396 115.700 0.001 0.000 1.853 126 S HA 0.084 4.554 4.470 0.000 0.000 0.218 126 S C 0.340 174.936 174.600 -0.008 0.000 0.823 126 S CA -0.017 58.180 58.200 -0.005 0.000 1.614 126 S CB -0.687 62.510 63.200 -0.006 0.000 1.088 126 S HN 0.396 nan 8.310 nan 0.000 0.475 127 I N 0.075 120.643 120.570 -0.004 0.000 3.297 127 I HA 0.453 4.623 4.170 0.000 0.000 0.321 127 I C -2.731 173.384 176.117 -0.003 0.000 1.503 127 I CA -1.537 59.758 61.300 -0.009 0.000 0.929 127 I CB 0.503 38.492 38.000 -0.019 0.000 1.531 127 I HN -0.094 nan 8.210 nan 0.000 0.599 128 P HA 0.038 nan 4.420 nan 0.000 0.261 128 P C -1.473 175.832 177.300 0.008 0.000 1.165 128 P CA -0.083 63.022 63.100 0.009 0.000 0.759 128 P CB 0.055 31.759 31.700 0.007 0.000 0.772 129 P HA 0.120 nan 4.420 nan 0.000 0.239 129 P C 0.115 177.433 177.300 0.031 0.000 1.188 129 P CA 0.255 63.368 63.100 0.023 0.000 0.794 129 P CB 0.391 32.108 31.700 0.028 0.000 0.937 130 A N 1.249 124.088 122.820 0.032 0.000 2.524 130 A HA 0.421 4.741 4.320 0.000 0.000 0.250 130 A C 0.643 178.255 177.584 0.047 0.000 1.078 130 A CA 0.299 52.365 52.037 0.048 0.000 0.761 130 A CB -0.490 18.536 19.000 0.043 0.000 1.012 130 A HN 0.369 nan 8.150 nan 0.000 0.500 131 T N 0.300 114.891 114.554 0.062 0.000 2.912 131 T HA 0.746 5.096 4.350 0.000 0.000 0.288 131 T C -0.360 174.395 174.700 0.091 0.000 1.030 131 T CA -0.795 61.343 62.100 0.062 0.000 1.020 131 T CB 1.163 70.060 68.868 0.048 0.000 1.056 131 T HN 0.341 nan 8.240 nan 0.000 0.480 132 I N 1.505 122.131 120.570 0.093 0.000 2.545 132 I HA 0.490 4.660 4.170 0.000 0.000 0.292 132 I C -0.311 175.870 176.117 0.106 0.000 1.040 132 I CA -0.840 60.544 61.300 0.140 0.000 1.068 132 I CB 1.952 40.034 38.000 0.136 0.000 1.251 132 I HN 0.876 nan 8.210 nan 0.000 0.424 133 E N 3.331 123.611 120.200 0.134 0.000 2.275 133 E HA 0.476 4.826 4.350 0.000 0.000 0.270 133 E C -0.731 175.884 176.600 0.026 0.000 0.882 133 E CA -0.727 55.697 56.400 0.040 0.000 0.758 133 E CB 2.748 32.486 29.700 0.063 0.000 1.195 133 E HN 0.648 nan 8.360 nan 0.000 0.419 134 T N -0.579 113.903 114.554 -0.120 0.000 2.918 134 T HA 0.734 5.084 4.350 0.000 0.000 0.286 134 T C -0.710 173.738 174.700 -0.420 0.000 1.026 134 T CA -0.575 61.517 62.100 -0.013 0.000 1.031 134 T CB 0.645 69.638 68.868 0.209 0.000 1.046 134 T HN 0.252 nan 8.240 nan 0.000 0.479 135 F N 1.273 121.160 119.950 -0.104 0.000 2.565 135 F HA 0.459 4.986 4.527 0.000 0.000 0.313 135 F C 0.436 175.822 175.800 -0.689 0.000 1.091 135 F CA -1.186 56.650 58.000 -0.274 0.000 0.915 135 F CB 2.041 40.889 39.000 -0.252 0.000 1.208 135 F HN 0.607 nan 8.300 nan 0.000 0.453 136 N N 1.849 120.207 118.700 -0.569 0.000 2.530 136 N HA 0.026 4.766 4.740 0.000 0.000 0.273 136 N C 0.724 176.051 175.510 -0.306 0.000 1.173 136 N CA 0.297 52.917 53.050 -0.718 0.000 0.967 136 N CB 1.289 39.591 38.487 -0.309 0.000 1.109 136 N HN 0.861 nan 8.380 nan 0.000 0.453 137 E N 2.428 122.480 120.200 -0.247 0.000 2.107 137 E HA -0.072 4.278 4.350 0.000 0.000 0.191 137 E C 1.686 178.234 176.600 -0.086 0.000 0.982 137 E CA 0.949 57.271 56.400 -0.130 0.000 0.809 137 E CB -0.039 29.610 29.700 -0.084 0.000 0.756 137 E HN 0.745 nan 8.360 nan 0.000 0.459 138 A N 1.140 123.915 122.820 -0.074 0.000 1.948 138 A HA -0.230 4.090 4.320 0.000 0.000 0.220 138 A C 2.333 179.887 177.584 -0.050 0.000 1.177 138 A CA 1.884 53.891 52.037 -0.051 0.000 0.636 138 A CB -0.785 18.194 19.000 -0.035 0.000 0.815 138 A HN 0.361 nan 8.150 nan 0.000 0.449 139 A N -0.817 121.977 122.820 -0.043 0.000 2.121 139 A HA 0.117 4.437 4.320 0.000 0.000 0.218 139 A C 1.910 179.482 177.584 -0.020 0.000 1.154 139 A CA 1.247 53.276 52.037 -0.014 0.000 0.679 139 A CB -0.419 18.604 19.000 0.038 0.000 0.795 139 A HN 0.495 nan 8.150 nan 0.000 0.458 140 L N -0.868 120.322 121.223 -0.056 0.000 2.567 140 L HA 0.027 4.367 4.340 0.000 0.000 0.225 140 L C 1.886 178.676 176.870 -0.132 0.000 1.119 140 L CA -0.021 54.754 54.840 -0.108 0.000 0.871 140 L CB 0.027 42.006 42.059 -0.134 0.000 1.036 140 L HN 0.166 nan 8.230 nan 0.000 0.459 141 V N -0.427 119.420 119.914 -0.113 0.000 2.626 141 V HA -0.101 4.019 4.120 0.000 0.000 0.252 141 V C 0.940 176.936 176.094 -0.163 0.000 1.067 141 V CA 0.868 63.084 62.300 -0.141 0.000 1.081 141 V CB 0.116 31.873 31.823 -0.110 0.000 0.686 141 V HN 0.096 nan 8.190 nan 0.000 0.468 142 V N 0.815 120.650 119.914 -0.132 0.000 2.540 142 V HA 0.365 4.485 4.120 0.000 0.000 0.302 142 V C -0.154 175.846 176.094 -0.155 0.000 1.035 142 V CA -0.875 61.344 62.300 -0.136 0.000 0.873 142 V CB 1.842 33.616 31.823 -0.081 0.000 0.992 142 V HN 0.358 nan 8.190 nan 0.000 0.428 143 N N 4.971 123.527 118.700 -0.240 0.000 2.406 143 N HA 0.059 4.799 4.740 0.000 0.000 0.265 143 N C 1.030 176.398 175.510 -0.237 0.000 1.203 143 N CA -0.358 52.499 53.050 -0.320 0.000 0.945 143 N CB 0.878 38.972 38.487 -0.655 0.000 1.165 143 N HN 0.698 nan 8.380 nan 0.000 0.485 144 I N 2.274 122.725 120.570 -0.199 0.000 2.546 144 I HA -0.086 4.084 4.170 0.000 0.000 0.255 144 I C 1.363 177.365 176.117 -0.192 0.000 1.163 144 I CA 1.322 62.520 61.300 -0.170 0.000 1.457 144 I CB -1.952 35.946 38.000 -0.171 0.000 1.092 144 I HN 0.488 nan 8.210 nan 0.000 0.434 145 T N -1.816 112.536 114.554 -0.336 0.000 3.163 145 T HA -0.059 4.291 4.350 0.000 0.000 0.260 145 T C 1.291 176.019 174.700 0.046 0.000 1.156 145 T CA 0.724 62.679 62.100 -0.241 0.000 1.072 145 T CB -0.898 67.672 68.868 -0.497 0.000 0.937 145 T HN 0.407 nan 8.240 nan 0.000 0.528 146 H N 0.093 119.112 119.070 -0.085 0.000 2.539 146 H HA 0.322 4.878 4.556 0.000 0.000 0.267 146 H C 0.429 175.778 175.328 0.035 0.000 0.982 146 H CA -0.623 55.409 56.048 -0.027 0.000 1.146 146 H CB -0.417 29.324 29.762 -0.036 0.000 1.382 146 H HN 0.737 nan 8.280 nan 0.000 0.577 147 H N 0.367 119.464 119.070 0.044 0.000 2.483 147 H HA 0.093 4.649 4.556 0.000 0.000 0.338 147 H C 1.201 176.529 175.328 0.000 0.000 1.152 147 H CA -0.391 55.665 56.048 0.012 0.000 1.264 147 H CB 1.309 31.066 29.762 -0.009 0.000 1.510 147 H HN 0.329 nan 8.280 nan 0.000 0.530 148 E N 3.137 123.384 120.200 0.080 0.000 2.333 148 E HA -0.140 4.210 4.350 0.000 0.000 0.198 148 E C 0.705 177.391 176.600 0.144 0.000 1.007 148 E CA 0.643 57.070 56.400 0.045 0.000 0.845 148 E CB 0.141 29.801 29.700 -0.066 0.000 0.766 148 E HN 0.411 nan 8.360 nan 0.000 0.507 149 L N 0.968 122.428 121.223 0.395 0.000 2.607 149 L HA 0.206 4.546 4.340 0.000 0.000 0.228 149 L C 0.243 177.180 176.870 0.113 0.000 1.123 149 L CA 0.038 55.003 54.840 0.208 0.000 0.890 149 L CB 0.734 42.897 42.059 0.172 0.000 1.103 149 L HN -0.029 nan 8.230 nan 0.000 0.468 150 V N 2.940 122.925 119.914 0.119 0.000 2.370 150 V HA 0.404 4.524 4.120 0.000 0.000 0.283 150 V C -1.809 174.342 176.094 0.096 0.000 1.023 150 V CA -1.125 61.222 62.300 0.079 0.000 0.857 150 V CB 1.732 33.566 31.823 0.017 0.000 0.985 150 V HN 0.122 nan 8.190 nan 0.000 0.443 151 P HA 0.368 nan 4.420 nan 0.000 0.287 151 P C -0.953 176.420 177.300 0.121 0.000 1.296 151 P CA -0.987 62.144 63.100 0.052 0.000 0.811 151 P CB 1.279 32.953 31.700 -0.044 0.000 1.211 152 K N 0.466 120.893 120.400 0.044 0.000 2.312 152 K HA 0.226 4.546 4.320 0.000 0.000 0.287 152 K C -0.587 176.056 176.600 0.072 0.000 1.062 152 K CA -0.142 56.196 56.287 0.084 0.000 0.934 152 K CB -0.163 32.354 32.500 0.029 0.000 1.027 152 K HN 0.497 nan 8.250 nan 0.000 0.478 153 H N 2.763 121.829 119.070 -0.007 0.000 2.469 153 H HA 0.462 5.018 4.556 0.000 0.000 0.342 153 H C -0.639 174.704 175.328 0.025 0.000 1.115 153 H CA -0.589 55.460 56.048 0.001 0.000 1.204 153 H CB 1.126 30.892 29.762 0.006 0.000 1.492 153 H HN 0.283 nan 8.280 nan 0.000 0.499 154 I N 2.057 122.714 120.570 0.146 0.000 2.548 154 I HA 0.212 4.382 4.170 0.000 0.000 0.287 154 I C -0.004 176.192 176.117 0.132 0.000 1.103 154 I CA -0.631 60.742 61.300 0.122 0.000 1.049 154 I CB 1.751 39.808 38.000 0.094 0.000 1.232 154 I HN 0.522 nan 8.210 nan 0.000 0.429 155 R N 5.828 126.406 120.500 0.131 0.000 2.442 155 R HA 0.431 4.771 4.340 0.000 0.000 0.291 155 R C -0.766 175.673 176.300 0.232 0.000 1.069 155 R CA -0.351 55.831 56.100 0.136 0.000 1.022 155 R CB 0.624 30.942 30.300 0.029 0.000 0.976 155 R HN 0.511 nan 8.270 nan 0.000 0.443 156 L N 4.302 125.650 121.223 0.208 0.000 2.331 156 L HA 0.173 4.513 4.340 0.000 0.000 0.278 156 L C 0.920 177.986 176.870 0.326 0.000 1.106 156 L CA -0.442 54.536 54.840 0.230 0.000 0.824 156 L CB 1.299 43.451 42.059 0.155 0.000 1.142 156 L HN 0.833 nan 8.230 nan 0.000 0.443 157 S N 1.227 117.106 115.700 0.298 0.000 2.572 157 S HA -0.070 4.400 4.470 0.000 0.000 0.262 157 S C 1.288 175.972 174.600 0.139 0.000 1.375 157 S CA 0.065 58.380 58.200 0.191 0.000 0.996 157 S CB 1.005 64.101 63.200 -0.173 0.000 0.892 157 S HN 0.768 nan 8.310 nan 0.000 0.562 158 S N -0.069 115.697 115.700 0.110 0.000 2.436 158 S HA -0.094 4.376 4.470 0.000 0.000 0.228 158 S C 1.350 175.971 174.600 0.035 0.000 1.014 158 S CA 0.990 59.234 58.200 0.074 0.000 0.950 158 S CB -0.696 62.550 63.200 0.076 0.000 0.784 158 S HN 0.735 nan 8.310 nan 0.000 0.504 159 D N 1.464 121.871 120.400 0.012 0.000 2.084 159 D HA -0.085 4.555 4.640 0.000 0.000 0.194 159 D C 1.997 178.298 176.300 0.002 0.000 0.990 159 D CA 1.285 55.283 54.000 -0.003 0.000 0.826 159 D CB -0.415 40.369 40.800 -0.025 0.000 0.971 159 D HN 0.606 nan 8.370 nan 0.000 0.453 160 E N 0.411 120.614 120.200 0.005 0.000 2.068 160 E HA -0.258 4.092 4.350 0.000 0.000 0.207 160 E C 2.058 178.670 176.600 0.021 0.000 1.032 160 E CA 1.234 57.646 56.400 0.021 0.000 0.839 160 E CB 0.024 29.747 29.700 0.038 0.000 0.758 160 E HN -0.004 nan 8.360 nan 0.000 0.457 161 K N 1.011 121.430 120.400 0.031 0.000 2.020 161 K HA -0.172 4.148 4.320 0.000 0.000 0.212 161 K C 2.038 178.641 176.600 0.004 0.000 1.050 161 K CA 1.494 57.792 56.287 0.018 0.000 0.929 161 K CB -0.308 32.216 32.500 0.040 0.000 0.714 161 K HN 0.059 nan 8.250 nan 0.000 0.443 162 R N 0.261 120.766 120.500 0.008 0.000 2.105 162 R HA -0.162 4.178 4.340 0.000 0.000 0.239 162 R C 2.278 178.574 176.300 -0.006 0.000 1.135 162 R CA 1.637 57.738 56.100 0.002 0.000 0.967 162 R CB -0.169 30.133 30.300 0.003 0.000 0.861 162 R HN 0.233 nan 8.270 nan 0.000 0.442 163 E N 0.692 120.886 120.200 -0.009 0.000 2.072 163 E HA -0.149 4.201 4.350 0.000 0.000 0.190 163 E C 1.706 178.293 176.600 -0.021 0.000 0.982 163 E CA 0.674 57.063 56.400 -0.018 0.000 0.803 163 E CB -0.137 29.555 29.700 -0.014 0.000 0.755 163 E HN 0.094 nan 8.360 nan 0.000 0.453 164 L N 0.327 121.539 121.223 -0.019 0.000 2.046 164 L HA -0.105 4.235 4.340 0.000 0.000 0.208 164 L C 1.987 178.872 176.870 0.024 0.000 1.077 164 L CA 1.734 56.560 54.840 -0.022 0.000 0.747 164 L CB -0.582 41.404 42.059 -0.121 0.000 0.896 164 L HN 0.268 nan 8.230 nan 0.000 0.432 165 L N -0.715 120.508 121.223 0.001 0.000 2.109 165 L HA -0.173 4.167 4.340 0.000 0.000 0.207 165 L C 2.630 179.511 176.870 0.020 0.000 1.086 165 L CA 1.341 56.194 54.840 0.023 0.000 0.760 165 L CB -0.635 41.428 42.059 0.006 0.000 0.910 165 L HN 0.346 nan 8.230 nan 0.000 0.437 166 K N 0.182 120.578 120.400 -0.008 0.000 2.031 166 K HA -0.135 4.185 4.320 0.000 0.000 0.205 166 K C 2.175 178.743 176.600 -0.054 0.000 1.049 166 K CA 0.884 57.159 56.287 -0.021 0.000 0.939 166 K CB 0.138 32.622 32.500 -0.026 0.000 0.717 166 K HN 0.039 nan 8.250 nan 0.000 0.438 167 R N -0.151 120.288 120.500 -0.103 0.000 2.285 167 R HA -0.090 4.250 4.340 0.000 0.000 0.213 167 R C 0.891 176.962 176.300 -0.381 0.000 1.068 167 R CA 0.962 56.928 56.100 -0.223 0.000 1.004 167 R CB -0.483 29.641 30.300 -0.294 0.000 0.873 167 R HN 0.415 nan 8.270 nan 0.000 0.467 168 Y N -0.321 119.952 120.300 -0.045 0.000 2.531 168 Y HA 0.232 4.782 4.550 0.000 0.000 0.249 168 Y C 0.190 176.073 175.900 -0.027 0.000 1.168 168 Y CA -0.559 57.518 58.100 -0.038 0.000 1.226 168 Y CB 0.310 38.736 38.460 -0.057 0.000 1.177 168 Y HN -0.143 nan 8.280 nan 0.000 0.527 169 R N 1.045 121.576 120.500 0.052 0.000 3.211 169 R HA -0.211 4.129 4.340 0.000 0.000 0.240 169 R C -0.902 175.430 176.300 0.052 0.000 0.915 169 R CA 0.353 56.473 56.100 0.034 0.000 0.621 169 R CB -2.214 28.096 30.300 0.017 0.000 1.008 169 R HN 0.344 nan 8.270 nan 0.000 0.471 170 L N 0.478 121.739 121.223 0.064 0.000 2.379 170 L HA 0.331 4.671 4.340 0.000 0.000 0.269 170 L C 0.839 177.723 176.870 0.024 0.000 1.084 170 L CA -0.791 54.075 54.840 0.043 0.000 0.802 170 L CB 1.068 43.146 42.059 0.033 0.000 1.175 170 L HN 0.096 nan 8.230 nan 0.000 0.448 171 K N 0.638 121.049 120.400 0.018 0.000 2.102 171 K HA 0.131 4.451 4.320 0.000 0.000 0.244 171 K C 0.760 177.365 176.600 0.008 0.000 1.021 171 K CA -0.509 55.785 56.287 0.012 0.000 0.913 171 K CB 0.859 33.365 32.500 0.011 0.000 1.062 171 K HN 0.469 nan 8.250 nan 0.000 0.485 172 E N 0.452 120.656 120.200 0.007 0.000 2.106 172 E HA -0.176 4.174 4.350 0.000 0.000 0.192 172 E C 1.754 178.357 176.600 0.006 0.000 0.984 172 E CA 1.584 57.987 56.400 0.006 0.000 0.806 172 E CB 0.015 29.720 29.700 0.009 0.000 0.750 172 E HN 0.635 nan 8.360 nan 0.000 0.458 173 S N 0.358 116.063 115.700 0.007 0.000 2.547 173 S HA -0.135 4.335 4.470 0.000 0.000 0.235 173 S C 1.499 176.102 174.600 0.005 0.000 0.980 173 S CA 0.687 58.891 58.200 0.007 0.000 0.941 173 S CB -0.052 63.153 63.200 0.008 0.000 0.763 173 S HN 0.209 nan 8.310 nan 0.000 0.532 174 Q N 0.259 120.061 119.800 0.003 0.000 2.246 174 Q HA 0.429 4.769 4.340 0.000 0.000 0.202 174 Q C -0.281 175.714 176.000 -0.008 0.000 0.883 174 Q CA -0.145 55.658 55.803 0.001 0.000 0.952 174 Q CB 0.284 29.024 28.738 0.004 0.000 1.078 174 Q HN 0.535 nan 8.270 nan 0.000 0.493 175 L N 1.231 122.449 121.223 -0.008 0.000 2.360 175 L HA 0.414 4.754 4.340 0.000 0.000 0.271 175 L C -2.104 174.768 176.870 0.002 0.000 1.057 175 L CA -2.254 52.577 54.840 -0.015 0.000 0.803 175 L CB 0.867 42.917 42.059 -0.014 0.000 1.207 175 L HN -0.101 nan 8.230 nan 0.000 0.445 176 P HA 0.209 nan 4.420 nan 0.000 0.271 176 P C -1.137 176.177 177.300 0.023 0.000 1.233 176 P CA -0.195 62.914 63.100 0.015 0.000 0.789 176 P CB 0.553 32.264 31.700 0.019 0.000 0.951 177 R N 0.710 121.224 120.500 0.024 0.000 2.854 177 R HA 0.799 5.139 4.340 0.000 0.000 0.271 177 R C -0.801 175.520 176.300 0.034 0.000 0.996 177 R CA -0.983 55.134 56.100 0.028 0.000 0.961 177 R CB 1.823 32.136 30.300 0.021 0.000 1.182 177 R HN 0.396 nan 8.270 nan 0.000 0.479 178 I N 0.467 121.061 120.570 0.040 0.000 2.656 178 I HA 0.170 4.340 4.170 0.000 0.000 0.292 178 I C -0.864 175.273 176.117 0.034 0.000 1.144 178 I CA -0.456 60.872 61.300 0.047 0.000 1.038 178 I CB 2.100 40.144 38.000 0.073 0.000 1.244 178 I HN 0.452 nan 8.210 nan 0.000 0.420 179 Q N 5.858 125.674 119.800 0.026 0.000 2.199 179 Q HA 0.347 4.687 4.340 0.000 0.000 0.232 179 Q C 0.516 176.526 176.000 0.016 0.000 0.969 179 Q CA -0.655 55.158 55.803 0.018 0.000 0.925 179 Q CB 1.209 29.955 28.738 0.012 0.000 1.198 179 Q HN 0.721 nan 8.270 nan 0.000 0.494 180 R N 0.634 121.140 120.500 0.011 0.000 2.092 180 R HA -0.078 4.262 4.340 0.000 0.000 0.231 180 R C 1.307 177.608 176.300 0.002 0.000 1.119 180 R CA 1.551 57.657 56.100 0.009 0.000 0.970 180 R CB -0.145 30.157 30.300 0.005 0.000 0.864 180 R HN 0.682 nan 8.270 nan 0.000 0.440 181 A N 0.922 123.741 122.820 -0.003 0.000 2.370 181 A HA 0.030 4.350 4.320 0.000 0.000 0.238 181 A C -0.082 177.499 177.584 -0.006 0.000 1.289 181 A CA -0.295 51.736 52.037 -0.009 0.000 0.885 181 A CB -0.344 18.648 19.000 -0.014 0.000 0.961 181 A HN 0.403 nan 8.150 nan 0.000 0.499 182 D N 0.290 120.691 120.400 0.001 0.000 2.423 182 D HA 0.042 4.682 4.640 0.000 0.000 0.238 182 D C -1.594 174.701 176.300 -0.008 0.000 1.142 182 D CA -1.211 52.788 54.000 -0.002 0.000 0.884 182 D CB 1.172 41.976 40.800 0.007 0.000 1.199 182 D HN -0.011 nan 8.370 nan 0.000 0.438 183 P HA -0.154 nan 4.420 nan 0.000 0.216 183 P C 1.321 178.607 177.300 -0.023 0.000 1.150 183 P CA 0.758 63.846 63.100 -0.019 0.000 0.843 183 P CB 0.329 32.002 31.700 -0.045 0.000 0.787 184 V N -0.682 119.178 119.914 -0.090 0.000 2.599 184 V HA -0.063 4.057 4.120 0.000 0.000 0.245 184 V C 2.364 178.418 176.094 -0.067 0.000 1.046 184 V CA 1.654 63.842 62.300 -0.187 0.000 1.065 184 V CB -1.582 29.908 31.823 -0.554 0.000 0.703 184 V HN 0.058 nan 8.190 nan 0.000 0.464 185 A N 0.206 123.003 122.820 -0.038 0.000 1.940 185 A HA -0.175 4.145 4.320 0.000 0.000 0.219 185 A C 2.176 179.792 177.584 0.054 0.000 1.176 185 A CA 1.799 53.844 52.037 0.014 0.000 0.631 185 A CB -0.535 18.477 19.000 0.019 0.000 0.814 185 A HN 0.508 nan 8.150 nan 0.000 0.446 186 L N -2.449 118.818 121.223 0.073 0.000 2.217 186 L HA -0.119 4.221 4.340 0.000 0.000 0.211 186 L C 2.491 179.503 176.870 0.236 0.000 1.107 186 L CA 1.273 56.186 54.840 0.122 0.000 0.783 186 L CB -0.500 41.627 42.059 0.113 0.000 0.919 186 L HN 0.626 nan 8.230 nan 0.000 0.442 187 Y N 0.766 121.105 120.300 0.064 0.000 2.242 187 Y HA -0.123 4.427 4.550 0.000 0.000 0.291 187 Y C 2.003 177.896 175.900 -0.012 0.000 1.137 187 Y CA 1.227 59.337 58.100 0.017 0.000 1.181 187 Y CB 0.155 38.576 38.460 -0.064 0.000 0.989 187 Y HN 0.039 nan 8.280 nan 0.000 0.527 188 L N 0.173 121.505 121.223 0.181 0.000 2.627 188 L HA 0.219 4.559 4.340 0.000 0.000 0.232 188 L C 1.455 178.345 176.870 0.033 0.000 1.150 188 L CA 0.386 55.278 54.840 0.086 0.000 0.917 188 L CB -0.793 41.322 42.059 0.094 0.000 1.104 188 L HN 0.436 nan 8.230 nan 0.000 0.445 189 G N 1.483 110.313 108.800 0.050 0.000 2.422 189 G HA2 -0.289 3.671 3.960 0.000 0.000 0.301 189 G HA3 -0.289 3.671 3.960 0.000 0.000 0.301 189 G C 0.347 175.260 174.900 0.023 0.000 0.981 189 G CA 0.142 45.270 45.100 0.046 0.000 0.994 189 G HN 0.320 nan 8.290 nan 0.000 0.514 190 L N -0.907 120.330 121.223 0.024 0.000 2.439 190 L HA 0.334 4.674 4.340 0.000 0.000 0.269 190 L C 0.974 177.854 176.870 0.016 0.000 1.179 190 L CA 0.135 54.984 54.840 0.015 0.000 0.828 190 L CB 0.503 42.579 42.059 0.028 0.000 1.106 190 L HN 0.123 nan 8.230 nan 0.000 0.467 191 K N 2.314 122.722 120.400 0.012 0.000 2.156 191 K HA 0.336 4.656 4.320 0.000 0.000 0.254 191 K C -0.271 176.340 176.600 0.019 0.000 0.950 191 K CA -0.965 55.330 56.287 0.015 0.000 0.849 191 K CB 2.065 34.572 32.500 0.013 0.000 1.100 191 K HN 0.513 nan 8.250 nan 0.000 0.434 192 R N 0.380 120.891 120.500 0.018 0.000 2.644 192 R HA -0.159 4.181 4.340 0.000 0.000 0.265 192 R C 0.602 176.915 176.300 0.022 0.000 0.985 192 R CA 1.988 58.099 56.100 0.020 0.000 1.097 192 R CB -0.184 30.125 30.300 0.016 0.000 0.931 192 R HN 0.922 nan 8.270 nan 0.000 0.419 193 G N 2.021 110.835 108.800 0.024 0.000 2.225 193 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 193 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 193 G C -0.237 174.683 174.900 0.034 0.000 0.988 193 G CA 0.459 45.574 45.100 0.026 0.000 0.625 193 G HN 0.698 nan 8.290 nan 0.000 0.527 194 E N -0.062 120.160 120.200 0.037 0.000 2.343 194 E HA 0.528 4.878 4.350 0.000 0.000 0.269 194 E C -0.352 176.283 176.600 0.058 0.000 1.047 194 E CA -0.434 55.995 56.400 0.048 0.000 0.874 194 E CB 2.265 31.987 29.700 0.038 0.000 1.033 194 E HN 0.107 nan 8.360 nan 0.000 0.409 195 V N 3.075 123.034 119.914 0.075 0.000 2.540 195 V HA 0.258 4.378 4.120 0.000 0.000 0.302 195 V C -0.248 175.915 176.094 0.114 0.000 1.035 195 V CA -0.764 61.589 62.300 0.089 0.000 0.873 195 V CB 1.770 33.641 31.823 0.080 0.000 0.992 195 V HN 0.472 nan 8.190 nan 0.000 0.428 196 V N 2.301 122.288 119.914 0.122 0.000 2.630 196 V HA 0.660 4.780 4.120 0.000 0.000 0.305 196 V C -0.331 175.821 176.094 0.096 0.000 1.046 196 V CA -1.125 61.249 62.300 0.124 0.000 0.934 196 V CB 1.518 33.432 31.823 0.150 0.000 1.003 196 V HN 0.833 nan 8.190 nan 0.000 0.451 197 K N 2.575 123.008 120.400 0.055 0.000 2.185 197 K HA 0.702 5.022 4.320 0.000 0.000 0.269 197 K C -1.497 175.007 176.600 -0.160 0.000 0.987 197 K CA -0.652 55.578 56.287 -0.096 0.000 0.865 197 K CB 1.336 33.803 32.500 -0.056 0.000 1.090 197 K HN 0.688 nan 8.250 nan 0.000 0.450 198 I N 5.648 126.033 120.570 -0.308 0.000 2.382 198 I HA 0.327 4.497 4.170 0.000 0.000 0.286 198 I C -0.626 175.330 176.117 -0.268 0.000 1.002 198 I CA -0.274 60.835 61.300 -0.318 0.000 1.135 198 I CB 1.550 39.321 38.000 -0.381 0.000 1.288 198 I HN 0.553 nan 8.210 nan 0.000 0.448 199 I N 7.191 127.653 120.570 -0.180 0.000 2.339 199 I HA 0.462 4.632 4.170 0.000 0.000 0.290 199 I C -0.072 175.996 176.117 -0.082 0.000 0.994 199 I CA -0.621 60.595 61.300 -0.140 0.000 1.191 199 I CB 0.622 38.568 38.000 -0.091 0.000 1.343 199 I HN 0.554 nan 8.210 nan 0.000 0.458 200 R N 5.038 125.514 120.500 -0.039 0.000 2.832 200 R HA 0.656 4.996 4.340 0.000 0.000 0.271 200 R C -0.902 175.415 176.300 0.029 0.000 0.996 200 R CA -1.263 54.839 56.100 0.003 0.000 0.977 200 R CB 1.257 31.568 30.300 0.019 0.000 1.168 200 R HN 0.166 nan 8.270 nan 0.000 0.482 201 K N 0.746 121.157 120.400 0.018 0.000 2.168 201 K HA 0.297 4.618 4.320 0.000 0.000 0.258 201 K C -0.316 176.295 176.600 0.018 0.000 1.010 201 K CA -0.306 55.992 56.287 0.018 0.000 0.929 201 K CB 1.346 33.850 32.500 0.007 0.000 0.998 201 K HN 0.676 nan 8.250 nan 0.000 0.479 202 S N 0.031 115.737 115.700 0.010 0.000 2.566 202 S HA 0.123 4.593 4.470 0.000 0.000 0.273 202 S C 0.196 174.784 174.600 -0.019 0.000 1.157 202 S CA -0.665 57.528 58.200 -0.013 0.000 0.938 202 S CB 0.670 63.865 63.200 -0.009 0.000 1.087 202 S HN 0.594 nan 8.310 nan 0.000 0.474 203 E N 2.492 122.674 120.200 -0.030 0.000 2.511 203 E HA 0.044 4.394 4.350 0.000 0.000 0.196 203 E C 0.741 177.325 176.600 -0.027 0.000 1.066 203 E CA 0.609 56.995 56.400 -0.025 0.000 0.871 203 E CB -0.039 29.645 29.700 -0.027 0.000 0.863 203 E HN 0.503 nan 8.360 nan 0.000 0.520 204 T N 0.057 114.589 114.554 -0.036 0.000 3.046 204 T HA -0.015 4.335 4.350 0.000 0.000 0.242 204 T C 1.636 176.324 174.700 -0.020 0.000 1.018 204 T CA 1.056 63.135 62.100 -0.035 0.000 1.131 204 T CB 0.272 69.104 68.868 -0.059 0.000 0.904 204 T HN 0.333 nan 8.240 nan 0.000 0.459 205 S N -0.761 114.932 115.700 -0.011 0.000 2.787 205 S HA 0.485 4.955 4.470 0.000 0.000 0.255 205 S C 1.753 176.366 174.600 0.022 0.000 1.051 205 S CA 0.673 58.882 58.200 0.015 0.000 1.124 205 S CB 0.500 63.723 63.200 0.038 0.000 1.104 205 S HN 0.583 nan 8.310 nan 0.000 0.623 206 G N 2.231 111.040 108.800 0.014 0.000 2.934 206 G HA2 -0.332 3.628 3.960 0.000 0.000 0.231 206 G HA3 -0.332 3.628 3.960 0.000 0.000 0.231 206 G C 0.233 175.150 174.900 0.028 0.000 1.235 206 G CA 0.623 45.732 45.100 0.015 0.000 0.812 206 G HN 0.663 nan 8.290 nan 0.000 0.521 207 R N -0.908 119.619 120.500 0.046 0.000 2.807 207 R HA 0.655 4.995 4.340 0.000 0.000 0.276 207 R C -1.628 174.745 176.300 0.121 0.000 0.979 207 R CA -0.749 55.386 56.100 0.059 0.000 0.928 207 R CB 2.055 32.376 30.300 0.034 0.000 1.191 207 R HN 0.363 nan 8.270 nan 0.000 0.471 208 Y N 0.272 120.549 120.300 -0.039 0.000 2.479 208 Y HA 0.568 5.118 4.550 0.000 0.000 0.338 208 Y C -1.707 174.139 175.900 -0.090 0.000 1.055 208 Y CA -0.678 57.393 58.100 -0.048 0.000 1.023 208 Y CB 1.966 40.399 38.460 -0.046 0.000 1.287 208 Y HN 0.727 nan 8.280 nan 0.000 0.447 209 A N 3.874 126.285 122.820 -0.681 0.000 2.317 209 A HA 0.784 5.104 4.320 0.000 0.000 0.327 209 A C -0.741 176.213 177.584 -1.050 0.000 1.178 209 A CA -0.151 51.459 52.037 -0.713 0.000 0.817 209 A CB 1.371 20.063 19.000 -0.513 0.000 1.189 209 A HN 0.743 nan 8.150 nan 0.000 0.489 210 S N 0.493 115.706 115.700 -0.813 0.000 2.810 210 S HA 0.884 5.354 4.470 0.000 0.000 0.315 210 S C -1.648 172.549 174.600 -0.671 0.000 1.138 210 S CA -0.411 57.405 58.200 -0.640 0.000 0.889 210 S CB 0.881 63.887 63.200 -0.322 0.000 1.236 210 S HN 0.569 nan 8.310 nan 0.000 0.548 211 Y N 0.139 120.344 120.300 -0.158 0.000 2.433 211 Y HA 0.607 5.157 4.550 0.000 0.000 0.337 211 Y C -0.121 175.739 175.900 -0.067 0.000 1.026 211 Y CA -0.822 57.215 58.100 -0.104 0.000 1.037 211 Y CB 1.865 40.260 38.460 -0.108 0.000 1.245 211 Y HN 0.535 nan 8.280 nan 0.000 0.443 212 R N 2.371 122.924 120.500 0.089 0.000 2.744 212 R HA 0.646 4.986 4.340 0.000 0.000 0.279 212 R C -1.640 174.703 176.300 0.073 0.000 0.977 212 R CA -0.974 55.166 56.100 0.067 0.000 0.906 212 R CB 2.941 33.270 30.300 0.049 0.000 1.197 212 R HN 0.706 nan 8.270 nan 0.000 0.463 213 I N 1.677 122.280 120.570 0.054 0.000 2.321 213 I HA 0.229 4.399 4.170 0.000 0.000 0.291 213 I C -0.235 175.907 176.117 0.042 0.000 0.998 213 I CA -0.616 60.712 61.300 0.046 0.000 1.227 213 I CB 0.839 38.858 38.000 0.033 0.000 1.368 213 I HN 0.693 nan 8.210 nan 0.000 0.466 214 C N 9.019 128.345 119.300 0.043 0.000 2.653 214 C HA 0.282 4.742 4.460 0.000 0.000 0.421 214 C C 0.608 175.614 174.990 0.027 0.000 1.334 214 C CA -0.569 58.471 59.018 0.037 0.000 1.885 214 C CB -0.300 27.463 27.740 0.037 0.000 2.645 214 C HN 0.730 nan 8.230 nan 0.000 0.601 215 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 0.017 0.000 0.988 215 M CB 0.000 32.609 32.600 0.014 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411