REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ian_1_N DATA FIRST_RESID 1 DATA SEQUENCE IQVEQSPPDL ILQEGANSTL RcNFSDSVNN LQWFHQNPWG QLINLFYIPS DATA SEQUENCE GTKQNGRLSA TTVATERYSL LYISSSQTTD SGVYFcAALI QGAQKLVFGQ DATA SEQUENCE GTRLTINPNI QNPDPAVYQL RDSKSSDKSV cLFTDFDSQT NVSQSKDSDV DATA SEQUENCE YITDKCVLDM RSMDFKSNSA VAWSNKSDFA cANAFNNSII PEDTFFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.141 176.117 0.039 0.000 1.063 1 I CA 0.000 61.318 61.300 0.030 0.000 1.566 1 I CB 0.000 38.017 38.000 0.028 0.000 1.214 2 Q N 2.904 122.734 119.800 0.051 0.000 2.373 2 Q HA 0.606 4.948 4.340 0.002 0.000 0.255 2 Q C -0.953 175.099 176.000 0.087 0.000 0.980 2 Q CA -0.438 55.402 55.803 0.061 0.000 0.882 2 Q CB 1.958 30.730 28.738 0.056 0.000 1.249 2 Q HN 0.381 nan 8.270 nan 0.000 0.438 3 V N 2.080 122.046 119.914 0.086 0.000 2.409 3 V HA 0.227 4.348 4.120 0.002 0.000 0.290 3 V C -0.621 175.538 176.094 0.108 0.000 1.017 3 V CA -0.625 61.738 62.300 0.105 0.000 0.841 3 V CB 1.167 33.023 31.823 0.056 0.000 1.003 3 V HN 0.934 nan 8.190 nan 0.000 0.426 4 E N 4.590 124.859 120.200 0.114 0.000 2.046 4 E HA 0.279 4.631 4.350 0.002 0.000 0.279 4 E C -0.607 176.061 176.600 0.113 0.000 0.989 4 E CA -0.543 55.916 56.400 0.099 0.000 0.798 4 E CB 0.829 30.573 29.700 0.074 0.000 1.086 4 E HN 0.606 nan 8.360 nan 0.000 0.399 5 Q N 2.640 122.512 119.800 0.120 0.000 2.296 5 Q HA 0.178 4.519 4.340 0.002 0.000 0.257 5 Q C -0.352 175.720 176.000 0.120 0.000 0.942 5 Q CA -0.154 55.736 55.803 0.146 0.000 0.939 5 Q CB 1.993 30.831 28.738 0.166 0.000 1.198 5 Q HN 0.496 nan 8.270 nan 0.000 0.429 6 S N 2.873 118.647 115.700 0.125 0.000 2.598 6 S HA 0.342 4.814 4.470 0.002 0.000 0.267 6 S C -2.264 172.380 174.600 0.073 0.000 1.189 6 S CA -1.119 57.127 58.200 0.077 0.000 1.010 6 S CB 0.138 63.370 63.200 0.054 0.000 1.084 6 S HN 0.454 nan 8.310 nan 0.000 0.541 7 P HA -0.108 nan 4.420 nan 0.000 0.242 7 P C -2.236 175.083 177.300 0.032 0.000 1.069 7 P CA -0.149 62.963 63.100 0.020 0.000 0.793 7 P CB -0.529 31.169 31.700 -0.004 0.000 0.679 8 P HA -0.103 nan 4.420 nan 0.000 0.220 8 P C 0.176 177.489 177.300 0.022 0.000 1.148 8 P CA 1.594 64.713 63.100 0.033 0.000 0.803 8 P CB 0.419 32.137 31.700 0.030 0.000 0.782 9 D N -1.147 119.262 120.400 0.016 0.000 2.732 9 D HA 0.455 5.096 4.640 0.002 0.000 0.229 9 D C -1.191 175.111 176.300 0.004 0.000 1.152 9 D CA -0.293 53.714 54.000 0.011 0.000 0.854 9 D CB 2.369 43.175 40.800 0.010 0.000 1.590 9 D HN -0.231 nan 8.370 nan 0.000 0.468 10 L N 2.382 123.607 121.223 0.003 0.000 2.482 10 L HA 0.465 4.807 4.340 0.002 0.000 0.269 10 L C -1.249 175.620 176.870 -0.001 0.000 0.967 10 L CA -0.310 54.525 54.840 -0.008 0.000 0.851 10 L CB 1.529 43.571 42.059 -0.029 0.000 1.242 10 L HN 0.342 nan 8.230 nan 0.000 0.404 11 I N 5.852 126.421 120.570 -0.001 0.000 2.330 11 I HA 0.459 4.631 4.170 0.002 0.000 0.286 11 I C -0.639 175.477 176.117 -0.003 0.000 1.025 11 I CA -0.069 61.233 61.300 0.003 0.000 1.197 11 I CB 0.875 38.880 38.000 0.008 0.000 1.358 11 I HN 0.373 nan 8.210 nan 0.000 0.467 12 L N 5.168 126.387 121.223 -0.005 0.000 2.370 12 L HA 0.474 4.816 4.340 0.002 0.000 0.266 12 L C -0.296 176.569 176.870 -0.008 0.000 1.002 12 L CA -0.916 53.917 54.840 -0.010 0.000 0.818 12 L CB 2.313 44.359 42.059 -0.021 0.000 1.325 12 L HN 0.432 nan 8.230 nan 0.000 0.418 13 Q N 1.614 121.409 119.800 -0.009 0.000 2.340 13 Q HA 0.114 4.455 4.340 0.002 0.000 0.249 13 Q C -0.566 175.426 176.000 -0.013 0.000 0.957 13 Q CA -0.148 55.648 55.803 -0.011 0.000 0.882 13 Q CB 0.894 29.626 28.738 -0.009 0.000 1.235 13 Q HN 0.474 nan 8.270 nan 0.000 0.439 14 E N 1.731 121.921 120.200 -0.016 0.000 2.502 14 E HA 0.131 4.482 4.350 0.002 0.000 0.261 14 E C 0.500 177.091 176.600 -0.014 0.000 0.974 14 E CA 0.488 56.878 56.400 -0.016 0.000 0.936 14 E CB 0.096 29.784 29.700 -0.021 0.000 0.926 14 E HN 0.819 nan 8.360 nan 0.000 0.459 15 G N 1.909 110.702 108.800 -0.012 0.000 2.284 15 G HA2 -0.320 3.641 3.960 0.002 0.000 0.230 15 G HA3 -0.320 3.641 3.960 0.002 0.000 0.230 15 G C 0.480 175.373 174.900 -0.010 0.000 1.021 15 G CA 0.005 45.099 45.100 -0.010 0.000 0.619 15 G HN 1.100 nan 8.290 nan 0.000 0.510 16 A N 0.335 123.147 122.820 -0.013 0.000 2.448 16 A HA 0.537 4.858 4.320 0.002 0.000 0.239 16 A C 0.427 178.001 177.584 -0.017 0.000 1.080 16 A CA 0.394 52.422 52.037 -0.014 0.000 0.779 16 A CB 0.147 19.138 19.000 -0.016 0.000 1.026 16 A HN 0.449 nan 8.150 nan 0.000 0.499 17 N N 0.437 119.129 118.700 -0.014 0.000 2.456 17 N HA 0.462 5.203 4.740 0.002 0.000 0.288 17 N C -0.706 174.784 175.510 -0.034 0.000 1.059 17 N CA -0.082 52.961 53.050 -0.012 0.000 0.946 17 N CB 1.585 40.080 38.487 0.013 0.000 1.150 17 N HN 0.567 nan 8.380 nan 0.000 0.479 18 S N 0.140 115.803 115.700 -0.063 0.000 2.607 18 S HA 0.709 5.180 4.470 0.002 0.000 0.303 18 S C -0.318 174.184 174.600 -0.163 0.000 1.086 18 S CA -0.711 57.421 58.200 -0.112 0.000 0.995 18 S CB 1.809 64.916 63.200 -0.154 0.000 1.084 18 S HN 0.443 nan 8.310 nan 0.000 0.507 19 T N 2.063 116.499 114.554 -0.196 0.000 2.928 19 T HA 0.587 4.939 4.350 0.002 0.000 0.296 19 T C -1.379 173.168 174.700 -0.256 0.000 1.000 19 T CA -0.454 61.467 62.100 -0.297 0.000 0.989 19 T CB 0.862 69.564 68.868 -0.276 0.000 1.005 19 T HN 0.278 nan 8.240 nan 0.000 0.442 20 L N 2.552 123.582 121.223 -0.322 0.000 2.381 20 L HA 0.632 4.974 4.340 0.002 0.000 0.274 20 L C -0.079 176.786 176.870 -0.007 0.000 0.988 20 L CA -0.579 54.148 54.840 -0.187 0.000 0.824 20 L CB 2.022 43.888 42.059 -0.322 0.000 1.263 20 L HN 0.498 nan 8.230 nan 0.000 0.410 21 R N 2.028 122.628 120.500 0.166 0.000 2.514 21 R HA 0.718 5.060 4.340 0.002 0.000 0.301 21 R C -1.464 175.063 176.300 0.379 0.000 0.962 21 R CA -0.406 55.851 56.100 0.262 0.000 0.882 21 R CB 1.560 31.918 30.300 0.097 0.000 1.143 21 R HN 0.717 nan 8.270 nan 0.000 0.452 22 c N 4.596 123.444 118.600 0.412 0.000 2.322 22 c HA 0.567 5.139 4.570 0.002 0.000 0.324 22 c C -1.403 172.860 174.090 0.289 0.000 1.249 22 c CA -0.744 55.731 56.329 0.243 0.000 1.453 22 c CB 0.079 42.556 42.510 -0.054 0.000 2.145 22 c HN 0.896 nan 8.230 nan 0.000 0.466 23 N N 4.807 123.634 118.700 0.211 0.000 2.392 23 N HA 0.736 5.477 4.740 0.002 0.000 0.283 23 N C -0.845 174.768 175.510 0.171 0.000 1.003 23 N CA -0.250 52.890 53.050 0.149 0.000 0.892 23 N CB 0.975 39.499 38.487 0.063 0.000 1.193 23 N HN 0.651 nan 8.380 nan 0.000 0.487 24 F N -0.851 119.125 119.950 0.043 0.000 2.561 24 F HA 0.731 5.259 4.527 0.002 0.000 0.321 24 F C 0.663 176.473 175.800 0.017 0.000 1.065 24 F CA -1.372 56.635 58.000 0.013 0.000 0.934 24 F CB 0.770 39.760 39.000 -0.017 0.000 1.215 24 F HN 0.355 nan 8.300 nan 0.000 0.471 25 S N 0.158 115.959 115.700 0.168 0.000 2.596 25 S HA 0.042 4.514 4.470 0.002 0.000 0.260 25 S C 0.535 175.207 174.600 0.120 0.000 1.336 25 S CA -0.181 58.071 58.200 0.086 0.000 0.993 25 S CB 0.517 63.766 63.200 0.081 0.000 0.923 25 S HN 0.761 nan 8.310 nan 0.000 0.567 26 D N 0.678 121.113 120.400 0.059 0.000 2.350 26 D HA -0.017 4.624 4.640 0.002 0.000 0.216 26 D C 1.276 177.629 176.300 0.088 0.000 0.968 26 D CA 0.966 55.004 54.000 0.063 0.000 0.894 26 D CB -0.156 40.661 40.800 0.029 0.000 0.909 26 D HN 0.592 nan 8.370 nan 0.000 0.520 27 S N -0.207 115.545 115.700 0.087 0.000 2.548 27 S HA 0.062 4.533 4.470 0.002 0.000 0.215 27 S C 0.883 175.520 174.600 0.062 0.000 0.976 27 S CA -0.285 57.953 58.200 0.062 0.000 0.908 27 S CB 0.690 63.916 63.200 0.043 0.000 0.781 27 S HN 0.191 nan 8.310 nan 0.000 0.519 28 V N -0.927 119.050 119.914 0.105 0.000 3.001 28 V HA 0.795 4.916 4.120 0.002 0.000 0.314 28 V C -0.768 175.335 176.094 0.015 0.000 1.099 28 V CA -0.831 61.491 62.300 0.037 0.000 0.989 28 V CB 2.170 33.988 31.823 -0.008 0.000 1.040 28 V HN 0.085 nan 8.190 nan 0.000 0.434 29 N N 0.895 119.515 118.700 -0.134 0.000 3.339 29 N HA 0.378 5.120 4.740 0.002 0.000 0.275 29 N C -1.201 174.177 175.510 -0.220 0.000 1.514 29 N CA -0.056 52.854 53.050 -0.232 0.000 0.879 29 N CB 1.719 40.185 38.487 -0.035 0.000 1.557 29 N HN 1.003 nan 8.380 nan 0.000 0.524 30 N N 0.511 119.099 118.700 -0.187 0.000 2.806 30 N HA -0.191 4.551 4.740 0.002 0.000 0.248 30 N C -0.692 174.765 175.510 -0.088 0.000 1.081 30 N CA 0.182 53.212 53.050 -0.035 0.000 0.680 30 N CB -1.185 37.406 38.487 0.172 0.000 0.941 30 N HN 0.429 nan 8.380 nan 0.000 0.554 31 L N 1.225 122.263 121.223 -0.309 0.000 2.525 31 L HA -0.037 4.304 4.340 0.002 0.000 0.278 31 L C 0.768 177.547 176.870 -0.151 0.000 1.218 31 L CA 1.328 55.961 54.840 -0.346 0.000 0.878 31 L CB 0.411 42.213 42.059 -0.429 0.000 1.127 31 L HN 0.157 nan 8.230 nan 0.000 0.492 32 Q N 3.202 122.933 119.800 -0.115 0.000 2.423 32 Q HA 0.368 4.709 4.340 0.002 0.000 0.278 32 Q C -1.754 174.224 176.000 -0.037 0.000 1.097 32 Q CA -0.628 55.194 55.803 0.033 0.000 0.809 32 Q CB 1.891 30.723 28.738 0.156 0.000 1.391 32 Q HN 0.563 nan 8.270 nan 0.000 0.428 33 W N 1.534 122.924 121.300 0.149 0.000 2.475 33 W HA 0.523 5.184 4.660 0.003 0.000 0.317 33 W C -0.868 175.709 176.519 0.096 0.000 1.046 33 W CA -0.285 57.219 57.345 0.266 0.000 1.215 33 W CB 0.906 30.573 29.460 0.345 0.000 1.335 33 W HN 0.464 nan 8.180 nan 0.000 0.471 34 F N 1.332 121.635 119.950 0.588 0.000 2.523 34 F HA 0.326 4.855 4.527 0.002 0.000 0.329 34 F C 0.090 176.127 175.800 0.396 0.000 1.061 34 F CA -1.135 57.134 58.000 0.449 0.000 0.967 34 F CB 1.493 40.737 39.000 0.407 0.000 1.218 34 F HN 0.208 nan 8.300 nan 0.000 0.480 35 H N 1.412 120.640 119.070 0.264 0.000 2.511 35 H HA 0.298 4.855 4.556 0.002 0.000 0.328 35 H C -0.993 174.334 175.328 -0.002 0.000 1.044 35 H CA -0.577 55.367 56.048 -0.174 0.000 1.212 35 H CB 1.227 30.800 29.762 -0.315 0.000 1.428 35 H HN 0.589 nan 8.280 nan 0.000 0.483 36 Q N 4.234 123.710 119.800 -0.540 0.000 2.303 36 Q HA 0.197 4.539 4.340 0.002 0.000 0.257 36 Q C -0.418 175.149 176.000 -0.721 0.000 0.941 36 Q CA -1.108 54.465 55.803 -0.383 0.000 0.931 36 Q CB 0.530 29.252 28.738 -0.027 0.000 1.215 36 Q HN 0.862 nan 8.270 nan 0.000 0.437 37 N N 3.691 122.152 118.700 -0.398 0.000 2.381 37 N HA 0.223 4.964 4.740 0.002 0.000 0.254 37 N C -2.270 173.216 175.510 -0.040 0.000 1.264 37 N CA -1.601 51.371 53.050 -0.130 0.000 0.942 37 N CB 0.130 38.750 38.487 0.222 0.000 1.190 37 N HN 0.311 nan 8.380 nan 0.000 0.495 38 P HA 0.019 nan 4.420 nan 0.000 0.239 38 P C 0.094 177.178 177.300 -0.359 0.000 1.184 38 P CA 0.884 63.825 63.100 -0.265 0.000 0.760 38 P CB -0.009 31.418 31.700 -0.455 0.000 0.884 39 W N -0.886 120.411 121.300 -0.004 0.000 3.127 39 W HA 0.372 5.034 4.660 0.003 0.000 0.344 39 W C 1.089 177.600 176.519 -0.013 0.000 1.151 39 W CA 0.705 58.049 57.345 -0.001 0.000 1.765 39 W CB 0.069 29.534 29.460 0.008 0.000 1.085 39 W HN 0.170 nan 8.180 nan 0.000 0.596 40 G N 0.867 109.743 108.800 0.126 0.000 2.213 40 G HA2 -0.272 3.690 3.960 0.002 0.000 0.226 40 G HA3 -0.272 3.690 3.960 0.002 0.000 0.226 40 G C 0.238 175.162 174.900 0.040 0.000 0.992 40 G CA -0.226 44.908 45.100 0.056 0.000 0.632 40 G HN 0.175 nan 8.290 nan 0.000 0.511 41 Q N 0.085 119.929 119.800 0.073 0.000 2.352 41 Q HA 0.649 4.991 4.340 0.002 0.000 0.260 41 Q C 0.347 176.373 176.000 0.044 0.000 0.976 41 Q CA 0.206 56.043 55.803 0.058 0.000 0.881 41 Q CB 0.676 29.462 28.738 0.081 0.000 1.235 41 Q HN 0.405 nan 8.270 nan 0.000 0.419 42 L N 5.048 126.304 121.223 0.054 0.000 2.272 42 L HA 0.399 4.741 4.340 0.002 0.000 0.284 42 L C -0.872 176.129 176.870 0.219 0.000 1.045 42 L CA -0.436 54.467 54.840 0.105 0.000 0.842 42 L CB 0.520 42.582 42.059 0.004 0.000 1.224 42 L HN 0.564 nan 8.230 nan 0.000 0.430 43 I N 3.191 123.912 120.570 0.252 0.000 2.385 43 I HA 0.218 4.389 4.170 0.002 0.000 0.294 43 I C 0.490 176.768 176.117 0.269 0.000 0.988 43 I CA -0.159 61.280 61.300 0.230 0.000 1.265 43 I CB 1.174 39.276 38.000 0.169 0.000 1.388 43 I HN 0.472 nan 8.210 nan 0.000 0.480 44 N N 5.780 124.539 118.700 0.098 0.000 2.458 44 N HA 0.212 4.954 4.740 0.002 0.000 0.270 44 N C 0.434 175.823 175.510 -0.202 0.000 1.102 44 N CA -0.044 52.833 53.050 -0.290 0.000 0.967 44 N CB 1.070 39.357 38.487 -0.333 0.000 1.078 44 N HN 0.574 nan 8.380 nan 0.000 0.471 45 L N 3.071 124.180 121.223 -0.190 0.000 2.130 45 L HA 0.280 4.621 4.340 0.002 0.000 0.200 45 L C -0.084 176.427 176.870 -0.598 0.000 1.075 45 L CA 0.732 55.404 54.840 -0.280 0.000 0.768 45 L CB -0.112 41.969 42.059 0.037 0.000 0.933 45 L HN 0.393 nan 8.230 nan 0.000 0.451 46 F N -2.453 117.527 119.950 0.049 0.000 2.608 46 F HA 0.315 4.843 4.527 0.002 0.000 0.309 46 F C -0.728 175.123 175.800 0.084 0.000 1.103 46 F CA -0.984 57.066 58.000 0.084 0.000 0.954 46 F CB 1.310 40.399 39.000 0.148 0.000 1.267 46 F HN -0.250 nan 8.300 nan 0.000 0.444 47 Y N 4.159 124.557 120.300 0.165 0.000 2.404 47 Y HA 0.609 5.160 4.550 0.002 0.000 0.344 47 Y C -0.747 175.239 175.900 0.143 0.000 0.995 47 Y CA -1.323 56.837 58.100 0.099 0.000 1.201 47 Y CB 0.850 39.339 38.460 0.050 0.000 1.151 47 Y HN 0.502 nan 8.280 nan 0.000 0.517 48 I N 10.848 131.253 120.570 -0.276 0.000 2.871 48 I HA 0.365 4.537 4.170 0.002 0.000 0.284 48 I C -2.017 173.858 176.117 -0.404 0.000 1.390 48 I CA -2.245 58.884 61.300 -0.286 0.000 0.958 48 I CB 1.044 39.005 38.000 -0.066 0.000 1.618 48 I HN 0.412 nan 8.210 nan 0.000 0.595 49 P HA -0.074 nan 4.420 nan 0.000 0.215 49 P C 0.382 177.556 177.300 -0.210 0.000 1.157 49 P CA 0.985 63.819 63.100 -0.445 0.000 0.868 49 P CB 0.342 31.765 31.700 -0.462 0.000 0.788 50 S N -2.537 113.057 115.700 -0.176 0.000 2.550 50 S HA 0.563 5.035 4.470 0.002 0.000 0.270 50 S C -0.234 174.311 174.600 -0.091 0.000 1.145 50 S CA 0.119 58.259 58.200 -0.101 0.000 0.852 50 S CB 1.101 64.260 63.200 -0.068 0.000 1.119 50 S HN 0.541 nan 8.310 nan 0.000 0.465 51 G N 2.272 111.028 108.800 -0.073 0.000 2.645 51 G HA2 -0.142 3.819 3.960 0.002 0.000 0.239 51 G HA3 -0.142 3.819 3.960 0.002 0.000 0.239 51 G C -0.348 174.508 174.900 -0.073 0.000 1.331 51 G CA -0.051 45.011 45.100 -0.063 0.000 0.890 51 G HN 1.147 nan 8.290 nan 0.000 0.572 52 T N 0.534 115.045 114.554 -0.072 0.000 2.925 52 T HA 0.690 5.041 4.350 0.002 0.000 0.285 52 T C 0.052 174.690 174.700 -0.104 0.000 1.021 52 T CA -0.101 61.940 62.100 -0.098 0.000 1.042 52 T CB 1.893 70.706 68.868 -0.091 0.000 1.037 52 T HN 0.722 nan 8.240 nan 0.000 0.481 53 K N 1.242 121.541 120.400 -0.169 0.000 2.523 53 K HA 0.441 4.763 4.320 0.002 0.000 0.257 53 K C -1.405 175.119 176.600 -0.127 0.000 0.932 53 K CA -0.684 55.540 56.287 -0.104 0.000 0.812 53 K CB 2.369 34.833 32.500 -0.061 0.000 1.326 53 K HN 0.611 nan 8.250 nan 0.000 0.433 54 Q N 2.000 121.855 119.800 0.092 0.000 2.399 54 Q HA 0.480 4.821 4.340 0.002 0.000 0.276 54 Q C -1.536 174.656 176.000 0.320 0.000 1.098 54 Q CA -0.746 55.160 55.803 0.173 0.000 0.827 54 Q CB 1.668 30.441 28.738 0.059 0.000 1.386 54 Q HN 0.494 nan 8.270 nan 0.000 0.443 55 N N 1.149 120.024 118.700 0.292 0.000 2.976 55 N HA 0.288 5.030 4.740 0.002 0.000 0.220 55 N C -0.345 175.212 175.510 0.078 0.000 1.428 55 N CA 0.981 54.114 53.050 0.138 0.000 0.748 55 N CB 0.685 39.171 38.487 -0.001 0.000 1.484 55 N HN 0.965 nan 8.380 nan 0.000 0.578 56 G N 2.367 111.201 108.800 0.056 0.000 2.556 56 G HA2 -0.374 3.588 3.960 0.002 0.000 0.283 56 G HA3 -0.374 3.588 3.960 0.002 0.000 0.283 56 G C 0.858 175.783 174.900 0.042 0.000 1.177 56 G CA 0.313 45.434 45.100 0.035 0.000 0.978 56 G HN 0.562 nan 8.290 nan 0.000 0.554 57 R N -0.006 120.512 120.500 0.031 0.000 2.241 57 R HA 0.074 4.416 4.340 0.002 0.000 0.224 57 R C 0.893 177.225 176.300 0.053 0.000 1.101 57 R CA 0.744 56.861 56.100 0.028 0.000 0.995 57 R CB -0.352 29.957 30.300 0.014 0.000 0.870 57 R HN 0.382 nan 8.270 nan 0.000 0.463 58 L N 0.875 122.157 121.223 0.099 0.000 2.307 58 L HA 0.260 4.601 4.340 0.002 0.000 0.282 58 L C 0.187 177.222 176.870 0.275 0.000 1.051 58 L CA -0.443 54.507 54.840 0.183 0.000 0.804 58 L CB 1.763 43.963 42.059 0.236 0.000 1.197 58 L HN -0.000 nan 8.230 nan 0.000 0.431 59 S N 1.504 117.298 115.700 0.156 0.000 2.638 59 S HA 0.983 5.455 4.470 0.002 0.000 0.274 59 S C -1.003 173.466 174.600 -0.218 0.000 1.157 59 S CA -0.619 57.555 58.200 -0.042 0.000 0.826 59 S CB 2.303 65.455 63.200 -0.081 0.000 1.139 59 S HN 0.846 nan 8.310 nan 0.000 0.474 60 A N 0.407 122.972 122.820 -0.426 0.000 2.589 60 A HA 0.835 5.157 4.320 0.002 0.000 0.296 60 A C -0.850 176.656 177.584 -0.130 0.000 1.062 60 A CA -0.728 51.130 52.037 -0.299 0.000 0.686 60 A CB 1.559 20.189 19.000 -0.616 0.000 1.282 60 A HN 0.897 nan 8.150 nan 0.000 0.404 61 T N 1.607 116.197 114.554 0.061 0.000 2.886 61 T HA 0.705 5.057 4.350 0.002 0.000 0.292 61 T C -0.764 173.968 174.700 0.053 0.000 1.012 61 T CA -0.272 61.861 62.100 0.054 0.000 0.982 61 T CB 1.737 70.683 68.868 0.130 0.000 1.018 61 T HN 0.674 nan 8.240 nan 0.000 0.451 62 T N 2.135 116.671 114.554 -0.029 0.000 2.841 62 T HA 0.471 4.822 4.350 0.002 0.000 0.285 62 T C -0.249 174.354 174.700 -0.161 0.000 0.991 62 T CA -0.582 61.471 62.100 -0.079 0.000 0.966 62 T CB 1.258 70.109 68.868 -0.029 0.000 0.962 62 T HN 0.368 nan 8.240 nan 0.000 0.438 63 V N 3.188 122.891 119.914 -0.353 0.000 2.259 63 V HA 0.380 4.501 4.120 0.002 0.000 0.267 63 V C 1.401 177.370 176.094 -0.208 0.000 1.051 63 V CA -0.536 61.584 62.300 -0.299 0.000 0.830 63 V CB 0.106 31.684 31.823 -0.409 0.000 1.080 63 V HN 1.130 nan 8.190 nan 0.000 0.467 64 A N 3.351 126.131 122.820 -0.066 0.000 2.019 64 A HA -0.115 4.207 4.320 0.002 0.000 0.219 64 A C 2.226 179.816 177.584 0.010 0.000 1.164 64 A CA 2.338 54.402 52.037 0.045 0.000 0.644 64 A CB -0.427 18.600 19.000 0.045 0.000 0.805 64 A HN 0.639 nan 8.150 nan 0.000 0.449 65 T N 0.324 114.860 114.554 -0.030 0.000 2.708 65 T HA -0.131 4.220 4.350 0.002 0.000 0.266 65 T C 1.279 175.950 174.700 -0.048 0.000 1.037 65 T CA 1.737 63.821 62.100 -0.026 0.000 1.146 65 T CB -0.231 68.626 68.868 -0.018 0.000 0.865 65 T HN 0.709 nan 8.240 nan 0.000 0.435 66 E N 0.517 120.674 120.200 -0.071 0.000 2.368 66 E HA 0.214 4.566 4.350 0.002 0.000 0.188 66 E C 0.051 176.610 176.600 -0.069 0.000 1.061 66 E CA -0.309 56.083 56.400 -0.013 0.000 0.933 66 E CB 0.059 29.832 29.700 0.121 0.000 1.091 66 E HN 0.259 nan 8.360 nan 0.000 0.458 67 R N 0.731 121.064 120.500 -0.279 0.000 3.211 67 R HA -0.234 4.107 4.340 0.002 0.000 0.240 67 R C -0.886 174.877 176.300 -0.896 0.000 0.915 67 R CA 0.917 56.524 56.100 -0.822 0.000 0.621 67 R CB -2.032 27.771 30.300 -0.828 0.000 1.008 67 R HN 0.392 nan 8.270 nan 0.000 0.471 68 Y N -4.173 115.924 120.300 -0.340 0.000 2.609 68 Y HA 0.740 5.291 4.550 0.003 0.000 0.342 68 Y C -0.614 175.437 175.900 0.251 0.000 1.058 68 Y CA -1.159 56.927 58.100 -0.023 0.000 1.055 68 Y CB 1.904 40.349 38.460 -0.024 0.000 1.292 68 Y HN -0.059 nan 8.280 nan 0.000 0.476 69 S N 1.878 117.861 115.700 0.471 0.000 2.569 69 S HA 0.753 5.224 4.470 0.002 0.000 0.280 69 S C -1.791 173.148 174.600 0.564 0.000 1.111 69 S CA -0.797 57.651 58.200 0.414 0.000 0.887 69 S CB 1.053 64.478 63.200 0.375 0.000 1.095 69 S HN 0.734 nan 8.310 nan 0.000 0.476 70 L N 3.592 125.051 121.223 0.394 0.000 2.356 70 L HA 0.597 4.938 4.340 0.002 0.000 0.277 70 L C -1.060 175.708 176.870 -0.170 0.000 0.996 70 L CA -0.949 53.957 54.840 0.110 0.000 0.822 70 L CB 1.767 43.794 42.059 -0.052 0.000 1.256 70 L HN 0.532 nan 8.230 nan 0.000 0.413 71 L N 3.834 124.709 121.223 -0.580 0.000 2.272 71 L HA 0.425 4.767 4.340 0.002 0.000 0.289 71 L C -1.285 175.219 176.870 -0.610 0.000 1.032 71 L CA 0.136 54.468 54.840 -0.847 0.000 0.810 71 L CB 0.698 41.758 42.059 -1.666 0.000 1.205 71 L HN 0.257 nan 8.230 nan 0.000 0.422 72 Y N 6.055 126.175 120.300 -0.301 0.000 2.369 72 Y HA 0.510 5.062 4.550 0.002 0.000 0.337 72 Y C -0.070 175.734 175.900 -0.161 0.000 0.961 72 Y CA -0.549 57.435 58.100 -0.193 0.000 1.186 72 Y CB 1.015 39.395 38.460 -0.132 0.000 1.139 72 Y HN 0.409 nan 8.280 nan 0.000 0.494 73 I N 2.706 123.243 120.570 -0.055 0.000 2.328 73 I HA 0.257 4.428 4.170 0.002 0.000 0.287 73 I C 0.200 176.307 176.117 -0.016 0.000 1.012 73 I CA -0.451 60.815 61.300 -0.057 0.000 1.195 73 I CB 1.129 39.038 38.000 -0.152 0.000 1.350 73 I HN 0.476 nan 8.210 nan 0.000 0.464 74 S N 3.258 118.965 115.700 0.010 0.000 2.592 74 S HA 0.083 4.554 4.470 0.002 0.000 0.271 74 S C 0.749 175.346 174.600 -0.005 0.000 1.326 74 S CA 0.001 58.205 58.200 0.006 0.000 1.024 74 S CB 0.822 64.027 63.200 0.007 0.000 0.921 74 S HN 0.801 nan 8.310 nan 0.000 0.527 75 S N 2.335 118.031 115.700 -0.006 0.000 3.405 75 S HA -0.158 4.313 4.470 0.002 0.000 0.373 75 S C 0.146 174.740 174.600 -0.010 0.000 0.939 75 S CA 0.190 58.386 58.200 -0.007 0.000 1.295 75 S CB -1.414 61.784 63.200 -0.004 0.000 0.919 75 S HN 0.732 nan 8.310 nan 0.000 0.535 76 S N 2.075 117.766 115.700 -0.016 0.000 2.563 76 S HA 0.289 4.761 4.470 0.002 0.000 0.284 76 S C 0.218 174.814 174.600 -0.008 0.000 1.331 76 S CA -0.175 58.015 58.200 -0.017 0.000 1.047 76 S CB 0.999 64.183 63.200 -0.026 0.000 0.859 76 S HN 0.720 nan 8.310 nan 0.000 0.514 77 Q N 0.211 120.011 119.800 0.000 0.000 2.416 77 Q HA 0.415 4.756 4.340 0.002 0.000 0.279 77 Q C 1.349 177.360 176.000 0.018 0.000 1.101 77 Q CA -0.415 55.392 55.803 0.006 0.000 0.830 77 Q CB 1.255 29.997 28.738 0.008 0.000 1.402 77 Q HN 0.764 nan 8.270 nan 0.000 0.445 78 T N -3.257 111.306 114.554 0.016 0.000 2.788 78 T HA -0.188 4.164 4.350 0.002 0.000 0.268 78 T C 1.490 176.224 174.700 0.057 0.000 1.044 78 T CA 1.940 64.055 62.100 0.025 0.000 1.139 78 T CB -0.631 68.241 68.868 0.006 0.000 0.867 78 T HN 0.793 nan 8.240 nan 0.000 0.454 79 T N 0.569 115.160 114.554 0.062 0.000 2.833 79 T HA -0.129 4.222 4.350 0.002 0.000 0.269 79 T C 1.506 176.261 174.700 0.093 0.000 1.054 79 T CA 1.299 63.455 62.100 0.093 0.000 1.135 79 T CB -0.688 68.226 68.868 0.078 0.000 0.869 79 T HN 0.319 nan 8.240 nan 0.000 0.466 80 D N 1.930 122.366 120.400 0.059 0.000 2.354 80 D HA 0.006 4.647 4.640 0.002 0.000 0.216 80 D C 0.875 177.313 176.300 0.229 0.000 0.970 80 D CA 0.441 54.482 54.000 0.069 0.000 0.905 80 D CB -0.464 40.379 40.800 0.072 0.000 0.903 80 D HN 0.396 nan 8.370 nan 0.000 0.508 81 S N -0.364 115.456 115.700 0.199 0.000 2.566 81 S HA 0.451 4.922 4.470 0.002 0.000 0.280 81 S C 0.851 175.636 174.600 0.309 0.000 1.343 81 S CA 0.378 58.712 58.200 0.223 0.000 1.036 81 S CB 1.297 64.558 63.200 0.102 0.000 0.866 81 S HN 0.490 nan 8.310 nan 0.000 0.526 82 G N -0.058 108.869 108.800 0.212 0.000 2.369 82 G HA2 0.202 4.163 3.960 0.002 0.000 0.295 82 G HA3 0.202 4.163 3.960 0.002 0.000 0.295 82 G C -1.539 173.360 174.900 -0.002 0.000 1.298 82 G CA -0.878 44.235 45.100 0.022 0.000 0.940 82 G HN 0.716 nan 8.290 nan 0.000 0.536 83 V N 0.443 120.238 119.914 -0.198 0.000 2.509 83 V HA 0.578 4.700 4.120 0.002 0.000 0.284 83 V C -0.558 175.346 176.094 -0.317 0.000 1.047 83 V CA -0.370 61.792 62.300 -0.230 0.000 0.952 83 V CB 1.046 32.647 31.823 -0.372 0.000 0.988 83 V HN 0.579 nan 8.190 nan 0.000 0.469 84 Y N 3.698 123.897 120.300 -0.169 0.000 2.341 84 Y HA 0.642 5.193 4.550 0.002 0.000 0.337 84 Y C -0.268 175.625 175.900 -0.011 0.000 1.014 84 Y CA -0.386 57.769 58.100 0.092 0.000 1.111 84 Y CB 1.560 40.173 38.460 0.256 0.000 1.194 84 Y HN 0.493 nan 8.280 nan 0.000 0.462 85 F N 1.955 122.226 119.950 0.536 0.000 2.538 85 F HA 0.600 5.129 4.527 0.003 0.000 0.325 85 F C 0.008 176.057 175.800 0.415 0.000 1.066 85 F CA -1.205 57.060 58.000 0.442 0.000 0.946 85 F CB 1.209 40.437 39.000 0.380 0.000 1.199 85 F HN 0.503 nan 8.300 nan 0.000 0.473 86 c N 0.877 119.615 118.600 0.230 0.000 2.397 86 c HA 1.001 5.573 4.570 0.002 0.000 0.343 86 c C -0.194 173.877 174.090 -0.032 0.000 1.188 86 c CA -0.728 55.462 56.329 -0.232 0.000 1.992 86 c CB 0.420 42.369 42.510 -0.935 0.000 2.358 86 c HN 1.061 nan 8.230 nan 0.000 0.518 87 A N 1.241 123.963 122.820 -0.163 0.000 2.515 87 A HA 1.041 5.363 4.320 0.002 0.000 0.296 87 A C -0.562 176.816 177.584 -0.343 0.000 1.094 87 A CA -0.016 51.751 52.037 -0.451 0.000 0.718 87 A CB 1.447 19.887 19.000 -0.935 0.000 1.307 87 A HN 2.526 nan 8.150 nan 0.000 0.408 88 A N 0.280 122.878 122.820 -0.369 0.000 2.594 88 A HA 0.665 4.987 4.320 0.002 0.000 0.295 88 A C -1.801 175.649 177.584 -0.223 0.000 1.071 88 A CA -0.475 51.388 52.037 -0.291 0.000 0.685 88 A CB 0.998 19.785 19.000 -0.354 0.000 1.285 88 A HN 0.992 nan 8.150 nan 0.000 0.405 89 L N 2.095 123.227 121.223 -0.152 0.000 2.281 89 L HA 0.381 4.723 4.340 0.002 0.000 0.285 89 L C 0.227 177.051 176.870 -0.076 0.000 1.074 89 L CA -0.271 54.508 54.840 -0.101 0.000 0.817 89 L CB 0.447 42.470 42.059 -0.061 0.000 1.168 89 L HN 0.583 nan 8.230 nan 0.000 0.434 90 I N 4.621 125.155 120.570 -0.060 0.000 2.668 90 I HA -0.049 4.123 4.170 0.002 0.000 0.285 90 I C 0.750 176.856 176.117 -0.019 0.000 1.168 90 I CA -0.195 61.087 61.300 -0.030 0.000 1.424 90 I CB 0.131 38.118 38.000 -0.022 0.000 1.377 90 I HN 0.470 nan 8.210 nan 0.000 0.560 91 Q N 5.187 124.985 119.800 -0.004 0.000 2.286 91 Q HA 0.078 4.419 4.340 0.002 0.000 0.290 91 Q C 1.165 177.166 176.000 0.001 0.000 1.049 91 Q CA 1.016 56.821 55.803 0.003 0.000 0.923 91 Q CB 0.854 29.601 28.738 0.016 0.000 1.183 91 Q HN 1.047 nan 8.270 nan 0.000 0.383 92 G N 2.519 111.319 108.800 -0.000 0.000 3.909 92 G HA2 -0.451 3.510 3.960 0.002 0.000 0.218 92 G HA3 -0.451 3.510 3.960 0.002 0.000 0.218 92 G C 1.027 175.924 174.900 -0.005 0.000 1.404 92 G CA 0.743 45.843 45.100 -0.001 0.000 0.905 92 G HN 0.752 nan 8.290 nan 0.000 0.589 93 A N -0.955 121.861 122.820 -0.007 0.000 1.892 93 A HA 0.089 4.411 4.320 0.002 0.000 0.218 93 A C 1.802 179.377 177.584 -0.015 0.000 1.188 93 A CA 3.054 55.085 52.037 -0.010 0.000 0.631 93 A CB -0.451 18.542 19.000 -0.011 0.000 0.822 93 A HN 1.617 nan 8.150 nan 0.000 0.447 94 Q N -2.197 117.591 119.800 -0.020 0.000 2.465 94 Q HA -0.195 4.147 4.340 0.002 0.000 0.248 94 Q C 0.016 175.995 176.000 -0.034 0.000 0.819 94 Q CA 1.433 57.220 55.803 -0.027 0.000 1.219 94 Q CB -2.151 26.574 28.738 -0.023 0.000 1.472 94 Q HN 0.831 nan 8.270 nan 0.000 0.630 95 K N 1.223 121.602 120.400 -0.035 0.000 2.402 95 K HA 0.202 4.523 4.320 0.002 0.000 0.285 95 K C 0.012 176.569 176.600 -0.072 0.000 1.054 95 K CA -0.212 56.051 56.287 -0.040 0.000 1.001 95 K CB 0.247 32.728 32.500 -0.032 0.000 0.946 95 K HN 0.054 nan 8.250 nan 0.000 0.473 96 L N 6.112 127.284 121.223 -0.084 0.000 2.315 96 L HA 0.210 4.551 4.340 0.002 0.000 0.283 96 L C -0.843 175.889 176.870 -0.231 0.000 1.089 96 L CA 0.214 54.953 54.840 -0.168 0.000 0.833 96 L CB 1.060 43.038 42.059 -0.136 0.000 1.170 96 L HN 0.367 nan 8.230 nan 0.000 0.442 97 V N 5.996 125.700 119.914 -0.349 0.000 2.769 97 V HA 0.560 4.681 4.120 0.002 0.000 0.312 97 V C -0.829 174.953 176.094 -0.521 0.000 1.061 97 V CA -0.550 61.587 62.300 -0.271 0.000 0.931 97 V CB 2.062 33.814 31.823 -0.119 0.000 1.010 97 V HN 0.570 nan 8.190 nan 0.000 0.433 98 F N 2.466 122.366 119.950 -0.083 0.000 2.508 98 F HA 0.742 5.270 4.527 0.002 0.000 0.325 98 F C 0.904 176.716 175.800 0.020 0.000 1.090 98 F CA -0.290 57.668 58.000 -0.070 0.000 0.945 98 F CB 1.922 40.791 39.000 -0.218 0.000 1.156 98 F HN 0.611 nan 8.300 nan 0.000 0.463 99 G N 0.892 109.854 108.800 0.271 0.000 2.616 99 G HA2 0.157 4.119 3.960 0.002 0.000 0.268 99 G HA3 0.157 4.119 3.960 0.002 0.000 0.268 99 G C 0.382 175.517 174.900 0.392 0.000 1.213 99 G CA -0.357 44.898 45.100 0.259 0.000 0.926 99 G HN 0.572 nan 8.290 nan 0.000 0.523 100 Q N -0.318 119.651 119.800 0.282 0.000 2.297 100 Q HA 0.135 4.477 4.340 0.002 0.000 0.204 100 Q C 1.392 177.549 176.000 0.261 0.000 0.962 100 Q CA 1.069 57.036 55.803 0.273 0.000 0.879 100 Q CB -0.078 28.754 28.738 0.157 0.000 0.947 100 Q HN 1.134 nan 8.270 nan 0.000 0.462 101 G N 0.044 108.948 108.800 0.174 0.000 2.662 101 G HA2 -0.159 3.802 3.960 0.002 0.000 0.686 101 G HA3 -0.159 3.802 3.960 0.002 0.000 0.686 101 G C -0.777 174.093 174.900 -0.050 0.000 1.271 101 G CA -0.419 44.582 45.100 -0.164 0.000 0.816 101 G HN 0.061 nan 8.290 nan 0.000 0.608 102 T N 0.804 115.337 114.554 -0.036 0.000 2.812 102 T HA 0.587 4.939 4.350 0.002 0.000 0.282 102 T C 0.414 175.131 174.700 0.029 0.000 0.990 102 T CA -0.577 61.544 62.100 0.036 0.000 0.960 102 T CB 1.559 70.483 68.868 0.094 0.000 0.948 102 T HN 0.666 nan 8.240 nan 0.000 0.438 103 R N 2.822 123.328 120.500 0.011 0.000 2.210 103 R HA 0.462 4.804 4.340 0.002 0.000 0.338 103 R C -0.855 175.478 176.300 0.054 0.000 1.062 103 R CA -0.573 55.539 56.100 0.020 0.000 0.902 103 R CB 0.155 30.453 30.300 -0.003 0.000 1.050 103 R HN 0.443 nan 8.270 nan 0.000 0.461 104 L N 3.471 124.763 121.223 0.114 0.000 2.282 104 L HA 0.437 4.778 4.340 0.002 0.000 0.288 104 L C -0.906 176.016 176.870 0.087 0.000 1.033 104 L CA 0.154 55.053 54.840 0.097 0.000 0.807 104 L CB 2.099 44.240 42.059 0.138 0.000 1.209 104 L HN 0.503 nan 8.230 nan 0.000 0.423 105 T N 6.352 120.933 114.554 0.045 0.000 2.792 105 T HA 0.575 4.927 4.350 0.002 0.000 0.280 105 T C -0.566 174.148 174.700 0.025 0.000 0.990 105 T CA -0.256 61.864 62.100 0.035 0.000 0.960 105 T CB 1.058 69.939 68.868 0.021 0.000 0.939 105 T HN 0.274 nan 8.240 nan 0.000 0.439 106 I N 4.227 124.813 120.570 0.027 0.000 2.420 106 I HA 0.325 4.497 4.170 0.002 0.000 0.282 106 I C -0.059 176.059 176.117 0.003 0.000 1.019 106 I CA -1.064 60.244 61.300 0.012 0.000 1.130 106 I CB 1.001 39.011 38.000 0.016 0.000 1.262 106 I HN 0.505 nan 8.210 nan 0.000 0.454 107 N N 8.110 126.807 118.700 -0.004 0.000 2.525 107 N HA 0.318 5.059 4.740 0.002 0.000 0.271 107 N C -2.374 173.118 175.510 -0.031 0.000 1.194 107 N CA -1.169 51.872 53.050 -0.015 0.000 0.964 107 N CB 0.757 39.240 38.487 -0.007 0.000 1.126 107 N HN 0.301 nan 8.380 nan 0.000 0.452 108 P HA 0.111 nan 4.420 nan 0.000 0.275 108 P C -0.668 176.590 177.300 -0.070 0.000 1.227 108 P CA -0.319 62.734 63.100 -0.077 0.000 0.781 108 P CB 0.616 32.239 31.700 -0.129 0.000 0.906 109 N N 2.315 120.979 118.700 -0.060 0.000 2.439 109 N HA 0.207 4.948 4.740 0.002 0.000 0.243 109 N C -0.253 175.218 175.510 -0.065 0.000 1.088 109 N CA -0.225 52.797 53.050 -0.047 0.000 0.940 109 N CB -0.456 38.014 38.487 -0.029 0.000 1.180 109 N HN 0.315 nan 8.380 nan 0.000 0.505 110 I N 3.382 123.908 120.570 -0.073 0.000 2.308 110 I HA 0.003 4.175 4.170 0.002 0.000 0.293 110 I C 1.369 177.471 176.117 -0.026 0.000 1.078 110 I CA -0.169 61.083 61.300 -0.079 0.000 1.292 110 I CB 0.990 38.924 38.000 -0.109 0.000 1.423 110 I HN 0.521 nan 8.210 nan 0.000 0.493 111 Q N 4.145 123.944 119.800 -0.002 0.000 2.291 111 Q HA -0.037 4.305 4.340 0.002 0.000 0.205 111 Q C -0.026 175.989 176.000 0.025 0.000 0.970 111 Q CA 0.948 56.760 55.803 0.016 0.000 0.876 111 Q CB 0.034 28.789 28.738 0.029 0.000 0.935 111 Q HN 0.578 nan 8.270 nan 0.000 0.455 112 N N 0.744 119.466 118.700 0.037 0.000 2.726 112 N HA 0.251 4.992 4.740 0.002 0.000 0.253 112 N C -2.761 172.776 175.510 0.045 0.000 1.530 112 N CA -1.139 51.938 53.050 0.045 0.000 0.772 112 N CB 1.290 39.815 38.487 0.063 0.000 1.220 112 N HN 0.004 nan 8.380 nan 0.000 0.508 113 P HA 0.097 nan 4.420 nan 0.000 0.267 113 P C -0.300 177.027 177.300 0.045 0.000 1.200 113 P CA 0.301 63.418 63.100 0.027 0.000 0.772 113 P CB 0.768 32.491 31.700 0.039 0.000 0.855 114 D N 1.546 121.978 120.400 0.053 0.000 2.849 114 D HA 0.189 4.830 4.640 0.002 0.000 0.314 114 D C -2.479 173.882 176.300 0.101 0.000 1.210 114 D CA -1.766 52.275 54.000 0.068 0.000 0.756 114 D CB 0.042 40.880 40.800 0.063 0.000 1.222 114 D HN 0.151 nan 8.370 nan 0.000 0.521 115 P HA 0.303 nan 4.420 nan 0.000 0.266 115 P C -0.738 176.654 177.300 0.153 0.000 1.215 115 P CA -0.034 63.191 63.100 0.209 0.000 0.763 115 P CB 1.387 33.260 31.700 0.288 0.000 0.806 116 A N 3.434 126.314 122.820 0.100 0.000 2.530 116 A HA 0.764 5.085 4.320 0.002 0.000 0.288 116 A C -1.253 176.142 177.584 -0.315 0.000 1.172 116 A CA -0.647 51.242 52.037 -0.247 0.000 0.733 116 A CB 1.640 20.376 19.000 -0.439 0.000 1.320 116 A HN 0.287 nan 8.150 nan 0.000 0.419 117 V N 0.743 120.221 119.914 -0.726 0.000 2.524 117 V HA 0.472 4.593 4.120 0.002 0.000 0.297 117 V C -1.604 174.230 176.094 -0.433 0.000 1.035 117 V CA -0.299 61.749 62.300 -0.420 0.000 0.867 117 V CB 0.977 32.553 31.823 -0.411 0.000 1.004 117 V HN 0.752 nan 8.190 nan 0.000 0.426 118 Y N 1.965 122.320 120.300 0.093 0.000 2.528 118 Y HA 0.612 5.164 4.550 0.003 0.000 0.335 118 Y C 0.327 176.295 175.900 0.113 0.000 1.093 118 Y CA -0.844 57.307 58.100 0.084 0.000 1.134 118 Y CB 1.532 40.052 38.460 0.100 0.000 1.253 118 Y HN 0.556 nan 8.280 nan 0.000 0.478 119 Q N 1.762 121.720 119.800 0.263 0.000 2.340 119 Q HA 0.526 4.868 4.340 0.002 0.000 0.259 119 Q C -1.906 174.195 176.000 0.169 0.000 0.964 119 Q CA -0.600 55.314 55.803 0.185 0.000 0.900 119 Q CB 0.611 29.419 28.738 0.116 0.000 1.228 119 Q HN 0.596 nan 8.270 nan 0.000 0.449 120 L N 3.355 124.676 121.223 0.164 0.000 2.322 120 L HA 0.558 4.900 4.340 0.002 0.000 0.279 120 L C 0.068 176.999 176.870 0.102 0.000 1.036 120 L CA -0.215 54.696 54.840 0.118 0.000 0.807 120 L CB 1.585 43.713 42.059 0.114 0.000 1.226 120 L HN 0.578 nan 8.230 nan 0.000 0.433 121 R N 0.291 120.835 120.500 0.074 0.000 2.720 121 R HA 0.313 4.655 4.340 0.002 0.000 0.272 121 R C -0.954 175.375 176.300 0.049 0.000 0.991 121 R CA -1.111 55.029 56.100 0.066 0.000 1.010 121 R CB 1.271 31.606 30.300 0.058 0.000 1.141 121 R HN 0.517 nan 8.270 nan 0.000 0.494 122 D N 0.434 120.861 120.400 0.045 0.000 2.425 122 D HA -0.041 4.600 4.640 0.002 0.000 0.247 122 D C 0.656 176.970 176.300 0.022 0.000 1.147 122 D CA 0.329 54.346 54.000 0.027 0.000 0.879 122 D CB 1.045 41.861 40.800 0.026 0.000 1.179 122 D HN 0.529 nan 8.370 nan 0.000 0.456 123 S N 2.878 118.586 115.700 0.014 0.000 2.537 123 S HA -0.075 4.397 4.470 0.002 0.000 0.240 123 S C 0.599 175.205 174.600 0.011 0.000 0.981 123 S CA 0.559 58.765 58.200 0.011 0.000 0.948 123 S CB 0.086 63.290 63.200 0.006 0.000 0.759 123 S HN 0.313 nan 8.310 nan 0.000 0.531 124 K N 1.814 122.221 120.400 0.012 0.000 2.450 124 K HA 0.448 4.769 4.320 0.002 0.000 0.257 124 K C -0.410 176.201 176.600 0.018 0.000 0.953 124 K CA -0.257 56.037 56.287 0.012 0.000 0.844 124 K CB 1.552 34.056 32.500 0.008 0.000 1.103 124 K HN 0.109 nan 8.250 nan 0.000 0.429 125 S N 1.455 117.167 115.700 0.019 0.000 3.312 125 S HA -0.203 4.268 4.470 0.002 0.000 0.667 125 S C 1.469 176.087 174.600 0.030 0.000 0.777 125 S CA 0.643 58.856 58.200 0.023 0.000 1.365 125 S CB -0.579 62.635 63.200 0.023 0.000 1.146 125 S HN 0.933 nan 8.310 nan 0.000 0.726 126 S N 4.014 119.732 115.700 0.030 0.000 2.444 126 S HA -0.383 4.089 4.470 0.002 0.000 0.274 126 S C 1.519 176.146 174.600 0.046 0.000 1.130 126 S CA 2.678 60.899 58.200 0.035 0.000 1.243 126 S CB -1.044 62.175 63.200 0.032 0.000 1.166 126 S HN 1.009 nan 8.310 nan 0.000 0.439 127 D N 2.705 123.136 120.400 0.051 0.000 2.120 127 D HA -0.141 4.500 4.640 0.002 0.000 0.191 127 D C 0.361 176.713 176.300 0.088 0.000 0.994 127 D CA 1.098 55.139 54.000 0.067 0.000 0.838 127 D CB -1.119 39.721 40.800 0.068 0.000 0.976 127 D HN 0.461 nan 8.370 nan 0.000 0.447 128 K N 0.860 121.313 120.400 0.089 0.000 2.369 128 K HA -0.067 4.255 4.320 0.002 0.000 0.245 128 K C -0.399 176.286 176.600 0.141 0.000 1.112 128 K CA 0.574 56.925 56.287 0.108 0.000 1.179 128 K CB -0.677 31.865 32.500 0.070 0.000 0.734 128 K HN 0.219 nan 8.250 nan 0.000 0.502 129 S N 2.273 118.105 115.700 0.219 0.000 2.461 129 S HA 0.316 4.788 4.470 0.002 0.000 0.322 129 S C -0.029 174.800 174.600 0.381 0.000 1.063 129 S CA -0.908 57.464 58.200 0.287 0.000 1.120 129 S CB 1.427 64.846 63.200 0.366 0.000 0.968 129 S HN 0.301 nan 8.310 nan 0.000 0.467 130 V N 3.105 123.193 119.914 0.290 0.000 2.459 130 V HA 0.384 4.505 4.120 0.002 0.000 0.295 130 V C -0.151 176.136 176.094 0.322 0.000 1.029 130 V CA -0.600 61.897 62.300 0.329 0.000 0.874 130 V CB 1.339 33.280 31.823 0.197 0.000 0.985 130 V HN 0.980 nan 8.190 nan 0.000 0.438 131 c N 5.622 124.463 118.600 0.403 0.000 2.376 131 c HA 0.664 5.236 4.570 0.002 0.000 0.335 131 c C -0.063 174.304 174.090 0.462 0.000 1.229 131 c CA -0.746 55.811 56.329 0.380 0.000 1.867 131 c CB 0.994 43.723 42.510 0.365 0.000 2.319 131 c HN 0.753 nan 8.230 nan 0.000 0.515 132 L N 4.133 125.603 121.223 0.412 0.000 2.337 132 L HA 0.521 4.862 4.340 0.002 0.000 0.269 132 L C -0.770 176.322 176.870 0.370 0.000 1.018 132 L CA -0.101 54.980 54.840 0.402 0.000 0.876 132 L CB 0.048 42.314 42.059 0.344 0.000 1.236 132 L HN 0.618 nan 8.230 nan 0.000 0.436 133 F N 4.388 124.374 119.950 0.060 0.000 2.471 133 F HA 0.584 5.112 4.527 0.002 0.000 0.365 133 F C 0.153 176.049 175.800 0.160 0.000 1.095 133 F CA -0.040 57.848 58.000 -0.186 0.000 1.174 133 F CB 0.568 38.967 39.000 -1.002 0.000 1.105 133 F HN 0.568 nan 8.300 nan 0.000 0.535 134 T N 4.233 118.858 114.554 0.118 0.000 2.923 134 T HA 0.432 4.784 4.350 0.002 0.000 0.311 134 T C -0.775 173.814 174.700 -0.185 0.000 1.183 134 T CA -0.360 61.685 62.100 -0.092 0.000 1.020 134 T CB 0.976 69.906 68.868 0.102 0.000 1.165 134 T HN 0.588 nan 8.240 nan 0.000 0.482 135 D N 0.409 120.525 120.400 -0.473 0.000 3.059 135 D HA -0.126 4.515 4.640 0.002 0.000 0.208 135 D C -0.068 176.075 176.300 -0.261 0.000 1.079 135 D CA 1.242 55.070 54.000 -0.287 0.000 0.986 135 D CB -2.295 38.504 40.800 -0.003 0.000 1.090 135 D HN 0.584 nan 8.370 nan 0.000 0.428 136 F N 1.531 121.308 119.950 -0.288 0.000 2.459 136 F HA 0.406 4.934 4.527 0.002 0.000 0.346 136 F C 1.069 176.770 175.800 -0.166 0.000 1.128 136 F CA -1.330 56.529 58.000 -0.236 0.000 1.268 136 F CB 0.453 39.188 39.000 -0.441 0.000 1.161 136 F HN -0.179 nan 8.300 nan 0.000 0.583 137 D N 1.159 121.610 120.400 0.085 0.000 2.361 137 D HA -0.013 4.628 4.640 0.002 0.000 0.239 137 D C 0.692 177.059 176.300 0.113 0.000 1.200 137 D CA -0.333 53.688 54.000 0.034 0.000 0.915 137 D CB 1.132 41.958 40.800 0.043 0.000 1.170 137 D HN 0.601 nan 8.370 nan 0.000 0.444 138 S N 0.099 115.825 115.700 0.043 0.000 2.507 138 S HA -0.141 4.330 4.470 0.002 0.000 0.235 138 S C 1.382 176.031 174.600 0.082 0.000 0.988 138 S CA 0.678 58.917 58.200 0.065 0.000 0.944 138 S CB -0.170 63.037 63.200 0.012 0.000 0.762 138 S HN 0.449 nan 8.310 nan 0.000 0.526 139 Q N 0.826 120.671 119.800 0.074 0.000 2.444 139 Q HA 0.159 4.500 4.340 0.002 0.000 0.206 139 Q C 0.140 176.179 176.000 0.065 0.000 0.948 139 Q CA 0.417 56.255 55.803 0.059 0.000 0.946 139 Q CB 0.067 28.831 28.738 0.044 0.000 1.027 139 Q HN 0.191 nan 8.270 nan 0.000 0.513 140 T N 1.836 116.447 114.554 0.095 0.000 2.767 140 T HA 0.306 4.658 4.350 0.002 0.000 0.288 140 T C -0.276 174.415 174.700 -0.015 0.000 0.963 140 T CA -0.722 61.403 62.100 0.042 0.000 1.019 140 T CB 0.436 69.325 68.868 0.035 0.000 0.923 140 T HN 0.151 nan 8.240 nan 0.000 0.468 141 N N 2.599 121.286 118.700 -0.021 0.000 2.421 141 N HA 0.304 5.046 4.740 0.002 0.000 0.285 141 N C -0.762 174.733 175.510 -0.026 0.000 1.027 141 N CA -0.515 52.529 53.050 -0.010 0.000 0.918 141 N CB 2.015 40.512 38.487 0.017 0.000 1.152 141 N HN 0.246 nan 8.380 nan 0.000 0.485 142 V N 2.066 121.973 119.914 -0.012 0.000 2.389 142 V HA 0.050 4.172 4.120 0.002 0.000 0.264 142 V C 0.472 176.620 176.094 0.089 0.000 1.049 142 V CA -0.170 62.173 62.300 0.071 0.000 0.932 142 V CB 0.443 32.347 31.823 0.135 0.000 1.011 142 V HN 0.618 nan 8.190 nan 0.000 0.475 143 S N 4.829 120.583 115.700 0.090 0.000 2.548 143 S HA 0.197 4.669 4.470 0.002 0.000 0.277 143 S C 0.119 174.754 174.600 0.057 0.000 1.315 143 S CA -0.282 57.953 58.200 0.059 0.000 1.050 143 S CB 0.812 64.036 63.200 0.039 0.000 0.918 143 S HN 0.829 nan 8.310 nan 0.000 0.497 144 Q N 1.509 121.328 119.800 0.032 0.000 2.539 144 Q HA 0.031 4.373 4.340 0.002 0.000 0.268 144 Q C -0.012 175.973 176.000 -0.025 0.000 1.109 144 Q CA 0.176 55.986 55.803 0.012 0.000 0.968 144 Q CB 0.347 29.088 28.738 0.006 0.000 1.309 144 Q HN 0.607 nan 8.270 nan 0.000 0.497 145 S N 1.260 116.924 115.700 -0.059 0.000 2.429 145 S HA 0.015 4.487 4.470 0.002 0.000 0.292 145 S C 0.758 175.296 174.600 -0.105 0.000 1.183 145 S CA -0.107 58.021 58.200 -0.119 0.000 1.088 145 S CB 0.261 63.350 63.200 -0.186 0.000 1.018 145 S HN 0.640 nan 8.310 nan 0.000 0.511 146 K N 3.742 124.085 120.400 -0.095 0.000 2.103 146 K HA -0.080 4.242 4.320 0.002 0.000 0.204 146 K C 0.181 176.721 176.600 -0.100 0.000 1.052 146 K CA 0.995 57.235 56.287 -0.079 0.000 0.945 146 K CB -0.016 32.447 32.500 -0.062 0.000 0.722 146 K HN 0.652 nan 8.250 nan 0.000 0.443 147 D N -0.089 120.229 120.400 -0.135 0.000 2.277 147 D HA 0.049 4.690 4.640 0.002 0.000 0.249 147 D C 0.096 176.258 176.300 -0.229 0.000 1.134 147 D CA -0.240 53.661 54.000 -0.165 0.000 0.863 147 D CB 1.416 42.110 40.800 -0.176 0.000 1.143 147 D HN 0.107 nan 8.370 nan 0.000 0.458 148 S N 2.081 117.657 115.700 -0.207 0.000 2.634 148 S HA 0.038 4.510 4.470 0.002 0.000 0.221 148 S C 0.824 175.202 174.600 -0.370 0.000 0.952 148 S CA -0.402 57.656 58.200 -0.236 0.000 0.930 148 S CB 0.325 63.455 63.200 -0.118 0.000 0.780 148 S HN 0.503 nan 8.310 nan 0.000 0.498 149 D N 1.459 121.603 120.400 -0.426 0.000 2.327 149 D HA 0.128 4.770 4.640 0.002 0.000 0.205 149 D C 0.337 176.066 176.300 -0.951 0.000 0.989 149 D CA 0.439 54.112 54.000 -0.544 0.000 0.873 149 D CB 0.492 41.093 40.800 -0.333 0.000 0.955 149 D HN 0.245 nan 8.370 nan 0.000 0.515 150 V N 1.334 120.725 119.914 -0.873 0.000 2.686 150 V HA 0.138 4.259 4.120 0.002 0.000 0.295 150 V C -0.568 174.821 176.094 -1.174 0.000 1.057 150 V CA -0.439 61.277 62.300 -0.974 0.000 1.012 150 V CB 0.846 32.313 31.823 -0.594 0.000 1.006 150 V HN -0.034 nan 8.190 nan 0.000 0.477 151 Y N 3.668 123.476 120.300 -0.819 0.000 2.341 151 Y HA 0.685 5.237 4.550 0.003 0.000 0.338 151 Y C 0.056 175.563 175.900 -0.655 0.000 0.965 151 Y CA -1.132 56.407 58.100 -0.937 0.000 1.108 151 Y CB 1.478 38.844 38.460 -1.823 0.000 1.180 151 Y HN 0.408 nan 8.280 nan 0.000 0.458 152 I N 3.622 124.074 120.570 -0.196 0.000 2.563 152 I HA 0.214 4.386 4.170 0.002 0.000 0.276 152 I C -0.376 175.816 176.117 0.124 0.000 1.074 152 I CA -0.794 60.499 61.300 -0.012 0.000 1.124 152 I CB 1.087 39.059 38.000 -0.047 0.000 1.225 152 I HN 0.586 nan 8.210 nan 0.000 0.482 153 T N 0.193 114.892 114.554 0.241 0.000 2.940 153 T HA 0.071 4.422 4.350 0.002 0.000 0.309 153 T C 0.080 174.919 174.700 0.230 0.000 1.056 153 T CA -0.462 61.789 62.100 0.253 0.000 1.137 153 T CB 1.423 70.493 68.868 0.336 0.000 0.976 153 T HN 0.375 nan 8.240 nan 0.000 0.547 154 D N 1.358 121.857 120.400 0.165 0.000 2.344 154 D HA 0.069 4.711 4.640 0.002 0.000 0.244 154 D C 0.563 176.956 176.300 0.155 0.000 1.134 154 D CA -0.480 53.606 54.000 0.143 0.000 0.930 154 D CB 0.790 41.642 40.800 0.087 0.000 1.175 154 D HN 0.689 nan 8.370 nan 0.000 0.437 155 K N 0.547 121.045 120.400 0.163 0.000 2.524 155 K HA 0.041 4.363 4.320 0.002 0.000 0.279 155 K C -0.165 176.500 176.600 0.108 0.000 0.993 155 K CA -0.210 56.191 56.287 0.189 0.000 1.030 155 K CB 0.037 32.691 32.500 0.256 0.000 0.891 155 K HN 0.441 nan 8.250 nan 0.000 0.488 156 C N 0.318 119.669 119.300 0.085 0.000 2.898 156 C HA 0.625 5.087 4.460 0.002 0.000 0.304 156 C C -0.546 174.440 174.990 -0.007 0.000 1.237 156 C CA -0.989 58.053 59.018 0.039 0.000 1.529 156 C CB 1.173 28.944 27.740 0.051 0.000 2.021 156 C HN 0.628 nan 8.230 nan 0.000 0.474 157 V N 3.693 123.597 119.914 -0.017 0.000 2.364 157 V HA 0.419 4.540 4.120 0.002 0.000 0.272 157 V C 0.144 176.216 176.094 -0.036 0.000 1.036 157 V CA -0.199 62.063 62.300 -0.063 0.000 0.880 157 V CB 1.081 32.868 31.823 -0.060 0.000 0.991 157 V HN 0.909 nan 8.190 nan 0.000 0.460 158 L N 4.246 125.426 121.223 -0.073 0.000 2.295 158 L HA 0.683 5.025 4.340 0.002 0.000 0.285 158 L C -0.627 176.196 176.870 -0.078 0.000 1.035 158 L CA -0.319 54.497 54.840 -0.040 0.000 0.806 158 L CB 1.648 43.694 42.059 -0.021 0.000 1.214 158 L HN 0.558 nan 8.230 nan 0.000 0.426 159 D N 6.416 126.797 120.400 -0.031 0.000 2.454 159 D HA 0.259 4.900 4.640 0.002 0.000 0.225 159 D C -0.318 175.993 176.300 0.018 0.000 1.081 159 D CA -0.281 53.698 54.000 -0.035 0.000 0.864 159 D CB 1.092 41.882 40.800 -0.017 0.000 1.040 159 D HN 0.602 nan 8.370 nan 0.000 0.517 160 M N 4.204 123.842 119.600 0.064 0.000 2.685 160 M HA 0.120 4.601 4.480 0.002 0.000 0.316 160 M C 1.626 177.989 176.300 0.105 0.000 1.523 160 M CA -0.030 55.351 55.300 0.135 0.000 1.472 160 M CB 0.614 33.394 32.600 0.299 0.000 1.525 160 M HN 0.220 nan 8.290 nan 0.000 0.471 161 R N 0.685 121.221 120.500 0.059 0.000 2.066 161 R HA -0.105 4.237 4.340 0.002 0.000 0.232 161 R C 2.246 178.571 176.300 0.041 0.000 1.131 161 R CA 1.919 58.044 56.100 0.041 0.000 0.955 161 R CB -0.050 30.265 30.300 0.025 0.000 0.851 161 R HN 0.702 nan 8.270 nan 0.000 0.432 162 S N -0.472 115.250 115.700 0.037 0.000 2.603 162 S HA -0.013 4.458 4.470 0.002 0.000 0.229 162 S C 1.474 176.092 174.600 0.030 0.000 0.972 162 S CA 0.681 58.897 58.200 0.026 0.000 0.935 162 S CB 0.146 63.355 63.200 0.015 0.000 0.769 162 S HN 0.232 nan 8.310 nan 0.000 0.536 163 M N 0.507 120.139 119.600 0.054 0.000 2.300 163 M HA 0.240 4.721 4.480 0.002 0.000 0.313 163 M C -0.357 176.002 176.300 0.099 0.000 0.988 163 M CA -0.050 55.286 55.300 0.060 0.000 1.012 163 M CB 0.244 32.876 32.600 0.052 0.000 1.586 163 M HN 0.068 nan 8.290 nan 0.000 0.562 164 D N 2.135 122.589 120.400 0.090 0.000 2.740 164 D HA -0.215 4.427 4.640 0.002 0.000 0.231 164 D C -1.360 175.034 176.300 0.156 0.000 1.194 164 D CA 0.959 55.010 54.000 0.085 0.000 0.673 164 D CB -0.681 40.151 40.800 0.054 0.000 0.995 164 D HN 0.284 nan 8.370 nan 0.000 0.411 165 F N 1.012 120.950 119.950 -0.019 0.000 2.536 165 F HA 0.460 4.989 4.527 0.002 0.000 0.322 165 F C -0.498 175.283 175.800 -0.032 0.000 1.144 165 F CA -0.710 57.274 58.000 -0.027 0.000 0.924 165 F CB 1.130 40.113 39.000 -0.028 0.000 1.181 165 F HN -0.246 nan 8.300 nan 0.000 0.438 166 K N 3.708 123.654 120.400 -0.756 0.000 2.316 166 K HA 0.711 5.032 4.320 0.002 0.000 0.251 166 K C -1.210 174.893 176.600 -0.827 0.000 0.934 166 K CA -0.905 55.029 56.287 -0.589 0.000 0.802 166 K CB 2.140 34.453 32.500 -0.312 0.000 1.171 166 K HN 0.646 nan 8.250 nan 0.000 0.426 167 S N 1.341 116.700 115.700 -0.568 0.000 2.546 167 S HA 0.355 4.826 4.470 0.002 0.000 0.272 167 S C -1.096 173.272 174.600 -0.386 0.000 1.140 167 S CA -1.074 56.822 58.200 -0.507 0.000 0.920 167 S CB 0.886 63.827 63.200 -0.433 0.000 1.083 167 S HN 0.630 nan 8.310 nan 0.000 0.476 168 N N 1.441 119.815 118.700 -0.544 0.000 2.530 168 N HA 0.660 5.401 4.740 0.002 0.000 0.277 168 N C -0.305 174.778 175.510 -0.711 0.000 1.168 168 N CA -0.156 52.507 53.050 -0.646 0.000 0.979 168 N CB 1.193 39.042 38.487 -1.063 0.000 1.141 168 N HN 0.888 nan 8.380 nan 0.000 0.459 169 S N 0.013 115.552 115.700 -0.268 0.000 2.625 169 S HA 0.878 5.349 4.470 0.002 0.000 0.271 169 S C -1.410 173.333 174.600 0.238 0.000 1.161 169 S CA -0.926 57.272 58.200 -0.003 0.000 0.820 169 S CB 1.816 65.036 63.200 0.033 0.000 1.137 169 S HN 0.669 nan 8.310 nan 0.000 0.470 170 A N 0.297 123.295 122.820 0.296 0.000 2.594 170 A HA 0.846 5.167 4.320 0.002 0.000 0.291 170 A C -1.568 176.316 177.584 0.499 0.000 1.105 170 A CA -0.803 51.452 52.037 0.364 0.000 0.694 170 A CB 1.558 20.789 19.000 0.385 0.000 1.291 170 A HN 1.378 nan 8.150 nan 0.000 0.410 171 V N 0.532 120.781 119.914 0.557 0.000 2.531 171 V HA 0.725 4.846 4.120 0.002 0.000 0.301 171 V C 0.167 176.640 176.094 0.630 0.000 1.034 171 V CA -0.143 62.517 62.300 0.599 0.000 0.865 171 V CB 1.346 33.458 31.823 0.481 0.000 0.995 171 V HN 1.494 nan 8.190 nan 0.000 0.424 172 A N 5.119 128.284 122.820 0.574 0.000 2.342 172 A HA 0.985 5.306 4.320 0.002 0.000 0.323 172 A C -1.187 176.735 177.584 0.564 0.000 1.125 172 A CA -0.555 51.662 52.037 0.300 0.000 0.785 172 A CB 1.076 20.024 19.000 -0.087 0.000 1.221 172 A HN 1.348 nan 8.150 nan 0.000 0.463 173 W N 1.260 122.635 121.300 0.125 0.000 3.296 173 W HA 0.749 5.410 4.660 0.002 0.000 0.314 173 W C -0.852 175.479 176.519 -0.313 0.000 1.238 173 W CA -0.423 56.968 57.345 0.076 0.000 1.193 173 W CB 0.901 30.462 29.460 0.169 0.000 1.383 173 W HN 0.926 nan 8.180 nan 0.000 0.545 174 S N 0.720 116.147 115.700 -0.454 0.000 2.596 174 S HA 0.370 4.841 4.470 0.002 0.000 0.270 174 S C -0.473 174.064 174.600 -0.105 0.000 1.155 174 S CA -0.367 57.484 58.200 -0.582 0.000 0.827 174 S CB 1.080 63.521 63.200 -1.265 0.000 1.130 174 S HN 0.756 nan 8.310 nan 0.000 0.467 175 N N 1.235 119.916 118.700 -0.033 0.000 2.214 175 N HA 0.221 4.963 4.740 0.002 0.000 0.214 175 N C -0.238 175.302 175.510 0.051 0.000 1.132 175 N CA -0.409 52.684 53.050 0.072 0.000 0.856 175 N CB 0.005 38.550 38.487 0.097 0.000 1.020 175 N HN 0.368 nan 8.380 nan 0.000 0.509 176 K N 0.218 120.622 120.400 0.006 0.000 2.336 176 K HA 0.074 4.396 4.320 0.002 0.000 0.262 176 K C 0.596 177.277 176.600 0.135 0.000 0.992 176 K CA 0.442 56.759 56.287 0.051 0.000 0.927 176 K CB 0.558 33.076 32.500 0.029 0.000 0.956 176 K HN 0.332 nan 8.250 nan 0.000 0.495 177 S N -0.412 115.347 115.700 0.098 0.000 2.540 177 S HA -0.021 4.451 4.470 0.002 0.000 0.218 177 S C 0.327 174.974 174.600 0.078 0.000 0.977 177 S CA -0.131 58.126 58.200 0.094 0.000 0.918 177 S CB 0.013 63.250 63.200 0.061 0.000 0.806 177 S HN 0.700 nan 8.310 nan 0.000 0.496 178 D N 0.878 121.329 120.400 0.085 0.000 2.755 178 D HA 0.211 4.853 4.640 0.002 0.000 0.257 178 D C -0.421 175.944 176.300 0.107 0.000 1.291 178 D CA -0.771 53.265 54.000 0.060 0.000 0.836 178 D CB -0.642 40.176 40.800 0.029 0.000 1.059 178 D HN 0.419 nan 8.370 nan 0.000 0.486 179 F N 1.140 121.072 119.950 -0.030 0.000 2.477 179 F HA 0.726 5.255 4.527 0.003 0.000 0.335 179 F C -1.137 174.650 175.800 -0.021 0.000 1.130 179 F CA -0.824 57.151 58.000 -0.042 0.000 0.948 179 F CB 1.526 40.494 39.000 -0.054 0.000 1.154 179 F HN 0.078 nan 8.300 nan 0.000 0.439 180 A N 3.856 126.306 122.820 -0.617 0.000 2.414 180 A HA 0.566 4.887 4.320 0.002 0.000 0.278 180 A C 0.157 177.364 177.584 -0.628 0.000 1.228 180 A CA -0.354 51.331 52.037 -0.586 0.000 0.857 180 A CB 0.650 19.485 19.000 -0.276 0.000 1.389 180 A HN 0.966 nan 8.150 nan 0.000 0.452 181 c N -0.930 117.484 118.600 -0.310 0.000 2.590 181 c HA 0.335 4.907 4.570 0.002 0.000 0.272 181 c C 2.901 177.047 174.090 0.092 0.000 1.338 181 c CA 0.622 56.907 56.329 -0.072 0.000 1.746 181 c CB -1.171 41.388 42.510 0.082 0.000 2.020 181 c HN 0.867 nan 8.230 nan 0.000 0.531 182 A N 2.735 125.492 122.820 -0.105 0.000 1.933 182 A HA -0.163 4.158 4.320 0.002 0.000 0.218 182 A C 1.227 178.691 177.584 -0.201 0.000 1.175 182 A CA 1.940 53.739 52.037 -0.396 0.000 0.628 182 A CB -0.689 17.963 19.000 -0.580 0.000 0.814 182 A HN 0.791 nan 8.150 nan 0.000 0.444 183 N N -1.171 117.442 118.700 -0.145 0.000 2.839 183 N HA 0.563 5.304 4.740 0.002 0.000 0.314 183 N C 0.190 175.664 175.510 -0.059 0.000 1.449 183 N CA 0.467 53.463 53.050 -0.089 0.000 1.050 183 N CB 0.822 39.255 38.487 -0.091 0.000 1.364 183 N HN 0.211 nan 8.380 nan 0.000 0.512 184 A N -0.408 122.385 122.820 -0.046 0.000 1.993 184 A HA 0.327 4.649 4.320 0.002 0.000 0.207 184 A C 0.413 177.759 177.584 -0.397 0.000 1.224 184 A CA 0.212 52.163 52.037 -0.142 0.000 0.749 184 A CB -0.093 18.832 19.000 -0.126 0.000 0.884 184 A HN 0.314 nan 8.150 nan 0.000 0.467 185 F N 1.040 120.977 119.950 -0.023 0.000 2.805 185 F HA 0.143 4.671 4.527 0.002 0.000 0.317 185 F C 1.473 177.218 175.800 -0.092 0.000 1.146 185 F CA -0.315 57.636 58.000 -0.082 0.000 1.265 185 F CB 0.317 39.177 39.000 -0.234 0.000 0.992 185 F HN 0.313 nan 8.300 nan 0.000 0.511 186 N N 0.011 118.736 118.700 0.042 0.000 2.244 186 N HA -0.186 4.556 4.740 0.002 0.000 0.183 186 N C 0.878 176.390 175.510 0.003 0.000 1.016 186 N CA 1.405 54.461 53.050 0.009 0.000 0.866 186 N CB -0.856 37.615 38.487 -0.026 0.000 0.980 186 N HN 0.340 nan 8.380 nan 0.000 0.430 187 N N -0.619 118.078 118.700 -0.005 0.000 2.550 187 N HA 0.046 4.787 4.740 0.002 0.000 0.186 187 N C -0.490 175.030 175.510 0.017 0.000 1.110 187 N CA 0.064 53.111 53.050 -0.006 0.000 0.912 187 N CB 0.146 38.617 38.487 -0.027 0.000 0.968 187 N HN 0.102 nan 8.380 nan 0.000 0.448 188 S N 0.429 116.157 115.700 0.047 0.000 2.565 188 S HA 0.373 4.844 4.470 0.002 0.000 0.290 188 S C 0.133 174.750 174.600 0.028 0.000 1.150 188 S CA -0.639 57.595 58.200 0.056 0.000 1.058 188 S CB 1.519 64.790 63.200 0.117 0.000 1.032 188 S HN 0.069 nan 8.310 nan 0.000 0.510 189 I N 4.384 124.967 120.570 0.021 0.000 2.372 189 I HA 0.099 4.271 4.170 0.002 0.000 0.298 189 I C 0.222 176.347 176.117 0.013 0.000 1.137 189 I CA -0.152 61.157 61.300 0.015 0.000 1.314 189 I CB -0.320 37.691 38.000 0.018 0.000 1.444 189 I HN 0.441 nan 8.210 nan 0.000 0.541 190 I N 6.539 127.106 120.570 -0.006 0.000 2.440 190 I HA 0.520 4.692 4.170 0.002 0.000 0.294 190 I C -2.401 173.738 176.117 0.036 0.000 0.995 190 I CA -2.765 58.522 61.300 -0.021 0.000 1.306 190 I CB 0.424 38.298 38.000 -0.211 0.000 1.407 190 I HN 0.230 nan 8.210 nan 0.000 0.501 191 P HA 0.209 nan 4.420 nan 0.000 0.276 191 P C 0.256 177.606 177.300 0.084 0.000 1.253 191 P CA -0.023 63.132 63.100 0.091 0.000 0.766 191 P CB 0.715 32.489 31.700 0.122 0.000 0.845 192 E N 2.205 122.447 120.200 0.070 0.000 2.200 192 E HA -0.296 4.055 4.350 0.002 0.000 0.211 192 E C 1.214 177.871 176.600 0.096 0.000 1.048 192 E CA 2.042 58.486 56.400 0.074 0.000 0.851 192 E CB -0.539 29.195 29.700 0.057 0.000 0.747 192 E HN 0.602 nan 8.360 nan 0.000 0.462 193 D N 0.844 121.299 120.400 0.092 0.000 2.392 193 D HA -0.082 4.559 4.640 0.002 0.000 0.228 193 D C -0.058 176.314 176.300 0.120 0.000 1.003 193 D CA 0.474 54.534 54.000 0.101 0.000 0.917 193 D CB -0.625 40.225 40.800 0.084 0.000 0.890 193 D HN -0.054 nan 8.370 nan 0.000 0.532 194 T N 1.575 116.193 114.554 0.108 0.000 2.867 194 T HA 0.046 4.398 4.350 0.002 0.000 0.297 194 T C -0.191 174.511 174.700 0.004 0.000 0.989 194 T CA -0.396 61.721 62.100 0.029 0.000 1.159 194 T CB 0.022 68.827 68.868 -0.105 0.000 0.928 194 T HN 0.084 nan 8.240 nan 0.000 0.538 195 F N 4.479 124.306 119.950 -0.204 0.000 2.412 195 F HA 0.551 5.079 4.527 0.002 0.000 0.348 195 F C -0.944 174.607 175.800 -0.415 0.000 1.102 195 F CA -1.552 56.349 58.000 -0.165 0.000 1.196 195 F CB 0.155 39.099 39.000 -0.094 0.000 1.144 195 F HN 0.412 nan 8.300 nan 0.000 0.541 196 F N 6.291 125.764 119.950 -0.795 0.000 2.529 196 F HA 0.490 5.018 4.527 0.002 0.000 0.320 196 F C -1.798 173.456 175.800 -0.911 0.000 1.118 196 F CA -1.623 55.953 58.000 -0.707 0.000 0.915 196 F CB 1.113 39.910 39.000 -0.339 0.000 1.161 196 F HN 0.420 nan 8.300 nan 0.000 0.445 197 P HA 0.192 nan 4.420 nan 0.000 0.339 197 P C 0.108 177.361 177.300 -0.078 0.000 1.376 197 P CA -0.361 62.593 63.100 -0.244 0.000 0.797 197 P CB 0.081 31.778 31.700 -0.004 0.000 1.872 198 S N 0.000 115.704 115.700 0.007 0.000 2.498 198 S HA 0.000 4.471 4.470 0.002 0.000 0.327 198 S CA 0.000 58.211 58.200 0.018 0.000 1.107 198 S CB 0.000 63.213 63.200 0.022 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517